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 227l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVAQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.779 176.300 -0.868 0.000 1.140 1 M CA 0.000 54.768 55.300 -0.886 0.000 0.988 1 M CB 0.000 31.643 32.600 -1.595 0.000 1.302 2 N N 2.025 120.305 118.700 -0.700 0.000 2.934 2 N HA 0.460 5.199 4.740 -0.002 0.000 0.253 2 N C -0.096 175.282 175.510 -0.220 0.000 1.466 2 N CA -0.685 52.175 53.050 -0.316 0.000 0.858 2 N CB 0.329 38.787 38.487 -0.049 0.000 1.459 2 N HN 0.624 nan 8.380 nan 0.000 0.532 3 I N -0.191 120.354 120.570 -0.042 0.000 2.185 3 I HA -0.124 4.045 4.170 -0.002 0.000 0.246 3 I C 1.159 177.162 176.117 -0.191 0.000 1.088 3 I CA 1.598 62.821 61.300 -0.128 0.000 1.347 3 I CB -0.541 37.330 38.000 -0.215 0.000 1.041 3 I HN 0.612 nan 8.210 nan 0.000 0.415 4 F N 0.878 120.789 119.950 -0.065 0.000 2.113 4 F HA -0.147 4.380 4.527 -0.001 0.000 0.297 4 F C 2.519 178.413 175.800 0.157 0.000 1.103 4 F CA 1.846 59.856 58.000 0.017 0.000 1.248 4 F CB -0.796 38.165 39.000 -0.064 0.000 0.999 4 F HN 0.112 nan 8.300 nan 0.000 0.475 5 E N -0.185 120.122 120.200 0.179 0.000 2.153 5 E HA -0.246 4.103 4.350 -0.002 0.000 0.194 5 E C 2.187 178.778 176.600 -0.015 0.000 0.988 5 E CA 1.196 57.628 56.400 0.053 0.000 0.811 5 E CB -0.280 29.369 29.700 -0.085 0.000 0.746 5 E HN 0.432 nan 8.360 nan 0.000 0.466 6 M N 0.697 120.218 119.600 -0.133 0.000 2.059 6 M HA -0.179 4.300 4.480 -0.002 0.000 0.259 6 M C 2.149 178.448 176.300 -0.003 0.000 1.072 6 M CA 1.553 56.709 55.300 -0.241 0.000 1.117 6 M CB -0.009 32.406 32.600 -0.308 0.000 1.320 6 M HN 0.127 nan 8.290 nan 0.000 0.408 7 L N -0.274 121.006 121.223 0.096 0.000 2.201 7 L HA -0.188 4.151 4.340 -0.002 0.000 0.212 7 L C 2.575 179.520 176.870 0.124 0.000 1.105 7 L CA 1.046 55.995 54.840 0.181 0.000 0.775 7 L CB -0.537 41.716 42.059 0.324 0.000 0.913 7 L HN 0.358 nan 8.230 nan 0.000 0.440 8 R N 0.617 121.196 120.500 0.132 0.000 2.115 8 R HA -0.129 4.210 4.340 -0.002 0.000 0.230 8 R C 2.021 178.331 176.300 0.017 0.000 1.111 8 R CA 1.442 57.531 56.100 -0.018 0.000 0.976 8 R CB -0.294 30.030 30.300 0.041 0.000 0.870 8 R HN 0.276 nan 8.270 nan 0.000 0.445 9 I N 0.296 120.916 120.570 0.084 0.000 2.333 9 I HA -0.183 3.986 4.170 -0.002 0.000 0.246 9 I C 1.324 177.513 176.117 0.120 0.000 1.106 9 I CA 1.216 62.584 61.300 0.113 0.000 1.411 9 I CB -0.134 37.991 38.000 0.207 0.000 1.082 9 I HN 0.184 nan 8.210 nan 0.000 0.420 10 D N 0.406 120.906 120.400 0.166 0.000 2.183 10 D HA -0.118 4.521 4.640 -0.002 0.000 0.203 10 D C 1.971 178.326 176.300 0.092 0.000 0.969 10 D CA 1.053 55.145 54.000 0.154 0.000 0.842 10 D CB 0.025 40.954 40.800 0.215 0.000 0.957 10 D HN 0.326 nan 8.370 nan 0.000 0.484 11 E N -0.001 120.235 120.200 0.059 0.000 2.389 11 E HA 0.228 4.577 4.350 -0.002 0.000 0.199 11 E C 1.308 177.904 176.600 -0.006 0.000 0.978 11 E CA 0.358 56.782 56.400 0.040 0.000 0.912 11 E CB 0.916 30.629 29.700 0.021 0.000 0.907 11 E HN 0.172 nan 8.360 nan 0.000 0.494 12 G N 1.725 110.502 108.800 -0.038 0.000 2.796 12 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.226 12 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.226 12 G C -0.926 173.914 174.900 -0.100 0.000 1.381 12 G CA -0.119 44.938 45.100 -0.071 0.000 0.867 12 G HN 0.169 nan 8.290 nan 0.000 0.552 13 L N -0.080 121.081 121.223 -0.102 0.000 2.406 13 L HA 0.877 5.216 4.340 -0.002 0.000 0.272 13 L C -0.061 176.758 176.870 -0.085 0.000 0.980 13 L CA -0.668 54.120 54.840 -0.086 0.000 0.831 13 L CB 1.739 43.754 42.059 -0.072 0.000 1.253 13 L HN 0.784 nan 8.230 nan 0.000 0.406 14 R N 5.193 125.667 120.500 -0.044 0.000 2.538 14 R HA 0.489 4.828 4.340 -0.002 0.000 0.292 14 R C -0.024 176.323 176.300 0.078 0.000 1.008 14 R CA -0.627 55.450 56.100 -0.038 0.000 0.896 14 R CB 1.812 31.970 30.300 -0.236 0.000 1.187 14 R HN 0.712 nan 8.270 nan 0.000 0.440 15 L N 2.173 123.427 121.223 0.052 0.000 2.592 15 L HA 0.131 4.470 4.340 -0.002 0.000 0.227 15 L C 0.320 177.237 176.870 0.079 0.000 1.127 15 L CA 0.201 55.077 54.840 0.060 0.000 0.884 15 L CB -0.308 41.768 42.059 0.029 0.000 1.065 15 L HN 0.352 nan 8.230 nan 0.000 0.457 16 K N 0.575 121.042 120.400 0.113 0.000 2.328 16 K HA 0.429 4.748 4.320 -0.002 0.000 0.246 16 K C -0.489 176.228 176.600 0.195 0.000 0.955 16 K CA -0.950 55.406 56.287 0.115 0.000 0.817 16 K CB 1.377 33.926 32.500 0.083 0.000 1.208 16 K HN -0.122 nan 8.250 nan 0.000 0.432 17 I N 2.962 123.613 120.570 0.133 0.000 2.948 17 I HA -0.079 4.090 4.170 -0.002 0.000 0.303 17 I C -0.038 176.234 176.117 0.260 0.000 1.224 17 I CA 0.583 61.964 61.300 0.135 0.000 1.442 17 I CB -0.257 37.756 38.000 0.023 0.000 1.328 17 I HN 0.763 nan 8.210 nan 0.000 0.578 18 Y N 4.205 124.609 120.300 0.173 0.000 2.655 18 Y HA 0.595 5.144 4.550 -0.002 0.000 0.336 18 Y C -1.375 174.630 175.900 0.175 0.000 1.154 18 Y CA -1.568 56.628 58.100 0.160 0.000 1.055 18 Y CB 0.978 39.490 38.460 0.087 0.000 1.295 18 Y HN 0.266 nan 8.280 nan 0.000 0.465 19 K N 2.394 122.900 120.400 0.178 0.000 2.185 19 K HA 0.223 4.542 4.320 -0.002 0.000 0.269 19 K C -0.877 175.780 176.600 0.096 0.000 0.987 19 K CA -0.789 55.478 56.287 -0.032 0.000 0.865 19 K CB 1.232 33.668 32.500 -0.107 0.000 1.090 19 K HN 0.843 nan 8.250 nan 0.000 0.450 20 D N 0.657 121.040 120.400 -0.029 0.000 2.376 20 D HA -0.075 4.564 4.640 -0.002 0.000 0.268 20 D C 1.166 177.483 176.300 0.029 0.000 1.252 20 D CA -0.168 53.888 54.000 0.093 0.000 1.041 20 D CB -0.061 40.782 40.800 0.071 0.000 1.109 20 D HN 0.555 nan 8.370 nan 0.000 0.552 21 T N -3.106 111.470 114.554 0.038 0.000 2.929 21 T HA -0.127 4.222 4.350 -0.002 0.000 0.271 21 T C 0.999 175.650 174.700 -0.082 0.000 1.085 21 T CA 0.912 63.009 62.100 -0.005 0.000 1.125 21 T CB -0.233 68.648 68.868 0.021 0.000 0.874 21 T HN 0.411 nan 8.240 nan 0.000 0.494 22 E N 0.823 120.924 120.200 -0.165 0.000 2.474 22 E HA 0.271 4.619 4.350 -0.002 0.000 0.195 22 E C 1.573 177.804 176.600 -0.615 0.000 1.039 22 E CA 0.520 56.698 56.400 -0.369 0.000 0.881 22 E CB 0.228 29.670 29.700 -0.430 0.000 0.970 22 E HN 0.719 nan 8.360 nan 0.000 0.486 23 G N 1.256 109.797 108.800 -0.431 0.000 2.141 23 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.242 23 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.242 23 G C -0.345 174.283 174.900 -0.453 0.000 0.982 23 G CA -0.116 44.748 45.100 -0.394 0.000 0.662 23 G HN 0.135 nan 8.290 nan 0.000 0.527 24 Y N -0.352 119.827 120.300 -0.202 0.000 2.334 24 Y HA 0.628 5.177 4.550 -0.002 0.000 0.328 24 Y C 0.691 176.426 175.900 -0.275 0.000 1.130 24 Y CA -2.030 55.924 58.100 -0.244 0.000 1.163 24 Y CB 0.508 38.895 38.460 -0.122 0.000 1.207 24 Y HN 0.152 nan 8.280 nan 0.000 0.471 25 Y N 1.712 122.056 120.300 0.074 0.000 2.650 25 Y HA 0.198 4.747 4.550 -0.002 0.000 0.331 25 Y C 0.686 176.497 175.900 -0.148 0.000 1.165 25 Y CA 0.148 58.211 58.100 -0.061 0.000 1.473 25 Y CB -0.150 38.298 38.460 -0.020 0.000 1.224 25 Y HN 0.539 nan 8.280 nan 0.000 0.533 26 T N 4.432 118.867 114.554 -0.199 0.000 2.838 26 T HA 0.760 5.108 4.350 -0.002 0.000 0.292 26 T C -1.147 173.337 174.700 -0.359 0.000 1.113 26 T CA -0.748 61.150 62.100 -0.338 0.000 1.008 26 T CB 2.182 70.659 68.868 -0.652 0.000 1.259 26 T HN 0.496 nan 8.240 nan 0.000 0.520 27 I N -0.862 119.668 120.570 -0.066 0.000 3.066 27 I HA 0.545 4.714 4.170 -0.002 0.000 0.307 27 I C 0.511 176.781 176.117 0.254 0.000 1.366 27 I CA 0.343 61.737 61.300 0.157 0.000 0.972 27 I CB 1.517 39.593 38.000 0.127 0.000 1.307 27 I HN 0.914 nan 8.210 nan 0.000 0.470 28 G N 4.241 113.186 108.800 0.243 0.000 2.561 28 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.289 28 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.289 28 G C -0.066 174.898 174.900 0.107 0.000 1.169 28 G CA 0.425 45.606 45.100 0.135 0.000 0.980 28 G HN 0.753 nan 8.290 nan 0.000 0.550 29 I N 2.760 123.334 120.570 0.007 0.000 2.373 29 I HA 0.478 4.647 4.170 -0.002 0.000 0.287 29 I C 1.428 177.536 176.117 -0.014 0.000 1.124 29 I CA 0.975 62.180 61.300 -0.158 0.000 1.273 29 I CB 0.194 37.781 38.000 -0.689 0.000 1.578 29 I HN 1.781 nan 8.210 nan 0.000 0.572 30 G N 2.399 111.281 108.800 0.136 0.000 2.160 30 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.251 30 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.251 30 G C 0.224 175.210 174.900 0.144 0.000 1.008 30 G CA -0.009 45.184 45.100 0.156 0.000 0.724 30 G HN 0.706 nan 8.290 nan 0.000 0.514 31 H N -0.126 118.992 119.070 0.080 0.000 3.004 31 H HA 0.517 5.072 4.556 -0.002 0.000 0.267 31 H C 0.773 176.116 175.328 0.025 0.000 1.165 31 H CA -0.801 55.286 56.048 0.066 0.000 1.450 31 H CB 0.307 30.115 29.762 0.076 0.000 1.488 31 H HN 0.363 nan 8.280 nan 0.000 0.478 32 L N 5.607 126.621 121.223 -0.348 0.000 2.559 32 L HA -0.005 4.334 4.340 -0.002 0.000 0.274 32 L C -0.090 176.633 176.870 -0.245 0.000 1.205 32 L CA 0.597 55.299 54.840 -0.230 0.000 0.907 32 L CB 0.179 42.128 42.059 -0.183 0.000 1.153 32 L HN 0.872 nan 8.230 nan 0.000 0.490 33 L N 3.106 124.295 121.223 -0.057 0.000 2.200 33 L HA 0.230 4.569 4.340 -0.002 0.000 0.200 33 L C 0.881 177.748 176.870 -0.006 0.000 1.072 33 L CA 0.904 55.757 54.840 0.021 0.000 0.787 33 L CB -0.037 42.072 42.059 0.083 0.000 0.957 33 L HN 0.831 nan 8.230 nan 0.000 0.459 34 T N -2.047 112.508 114.554 0.001 0.000 2.775 34 T HA 0.192 4.541 4.350 -0.002 0.000 0.320 34 T C -0.586 174.056 174.700 -0.096 0.000 1.597 34 T CA -0.671 61.408 62.100 -0.034 0.000 1.022 34 T CB 1.411 70.300 68.868 0.034 0.000 1.485 34 T HN 0.006 nan 8.240 nan 0.000 0.494 35 K N 1.016 121.288 120.400 -0.213 0.000 2.374 35 K HA 0.216 4.535 4.320 -0.002 0.000 0.196 35 K C 0.933 177.511 176.600 -0.037 0.000 1.023 35 K CA -0.132 55.916 56.287 -0.398 0.000 1.103 35 K CB 0.428 32.516 32.500 -0.686 0.000 0.848 35 K HN 0.456 nan 8.250 nan 0.000 0.528 36 S N 2.093 117.812 115.700 0.031 0.000 2.572 36 S HA 0.106 4.575 4.470 -0.002 0.000 0.279 36 S C -1.805 172.904 174.600 0.181 0.000 1.341 36 S CA -1.256 56.999 58.200 0.093 0.000 1.043 36 S CB 0.700 63.944 63.200 0.074 0.000 0.887 36 S HN -0.060 nan 8.310 nan 0.000 0.516 37 P HA 0.121 nan 4.420 nan 0.000 0.245 37 P C -0.119 177.343 177.300 0.269 0.000 1.212 37 P CA 0.199 63.399 63.100 0.168 0.000 0.774 37 P CB 0.026 31.786 31.700 0.100 0.000 0.999 38 S N 0.419 116.261 115.700 0.238 0.000 2.430 38 S HA 0.224 4.693 4.470 -0.002 0.000 0.289 38 S C 1.124 175.756 174.600 0.054 0.000 1.143 38 S CA -0.670 57.620 58.200 0.149 0.000 1.067 38 S CB -0.109 63.133 63.200 0.070 0.000 0.964 38 S HN -0.064 nan 8.310 nan 0.000 0.485 39 L N 5.124 126.302 121.223 -0.076 0.000 2.083 39 L HA -0.121 4.218 4.340 -0.002 0.000 0.209 39 L C 1.823 178.540 176.870 -0.255 0.000 1.083 39 L CA 1.348 55.940 54.840 -0.414 0.000 0.752 39 L CB -0.456 41.444 42.059 -0.265 0.000 0.899 39 L HN 0.710 nan 8.230 nan 0.000 0.433 40 N N 0.251 118.881 118.700 -0.117 0.000 2.142 40 N HA -0.151 4.588 4.740 -0.002 0.000 0.186 40 N C 1.822 177.291 175.510 -0.068 0.000 1.023 40 N CA 1.423 54.425 53.050 -0.079 0.000 0.852 40 N CB -0.166 38.298 38.487 -0.038 0.000 0.998 40 N HN 0.348 nan 8.380 nan 0.000 0.424 41 A N 1.245 124.037 122.820 -0.046 0.000 1.940 41 A HA -0.042 4.277 4.320 -0.002 0.000 0.219 41 A C 2.391 179.954 177.584 -0.035 0.000 1.176 41 A CA 1.959 53.984 52.037 -0.020 0.000 0.631 41 A CB -0.647 18.362 19.000 0.015 0.000 0.814 41 A HN 0.348 nan 8.150 nan 0.000 0.446 42 A N -0.451 122.313 122.820 -0.093 0.000 1.897 42 A HA -0.079 4.240 4.320 -0.002 0.000 0.215 42 A C 2.085 179.612 177.584 -0.094 0.000 1.181 42 A CA 1.729 53.701 52.037 -0.108 0.000 0.620 42 A CB -0.341 18.467 19.000 -0.320 0.000 0.821 42 A HN 0.509 nan 8.150 nan 0.000 0.443 43 K N -0.177 120.151 120.400 -0.121 0.000 2.148 43 K HA -0.085 4.234 4.320 -0.002 0.000 0.204 43 K C 2.402 178.978 176.600 -0.040 0.000 1.050 43 K CA 1.289 57.529 56.287 -0.077 0.000 0.942 43 K CB -0.151 32.301 32.500 -0.079 0.000 0.724 43 K HN 0.478 nan 8.250 nan 0.000 0.446 44 S N 0.901 116.581 115.700 -0.035 0.000 2.368 44 S HA -0.146 4.323 4.470 -0.002 0.000 0.224 44 S C 1.808 176.405 174.600 -0.005 0.000 1.029 44 S CA 1.084 59.274 58.200 -0.017 0.000 0.988 44 S CB -0.095 63.097 63.200 -0.014 0.000 0.838 44 S HN 0.173 nan 8.310 nan 0.000 0.462 45 E N 0.914 121.114 120.200 0.001 0.000 2.077 45 E HA -0.098 4.251 4.350 -0.002 0.000 0.193 45 E C 2.086 178.705 176.600 0.031 0.000 0.989 45 E CA 0.930 57.343 56.400 0.021 0.000 0.800 45 E CB -0.645 29.073 29.700 0.031 0.000 0.746 45 E HN 0.506 nan 8.360 nan 0.000 0.452 46 L N 1.974 123.209 121.223 0.020 0.000 2.017 46 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 46 L C 1.585 178.457 176.870 0.004 0.000 1.073 46 L CA 1.962 56.813 54.840 0.019 0.000 0.745 46 L CB -0.552 41.511 42.059 0.007 0.000 0.894 46 L HN -0.081 nan 8.230 nan 0.000 0.432 47 D N -0.291 120.108 120.400 -0.002 0.000 2.144 47 D HA -0.243 4.396 4.640 -0.002 0.000 0.199 47 D C 2.117 178.416 176.300 -0.002 0.000 0.984 47 D CA 1.573 55.570 54.000 -0.004 0.000 0.834 47 D CB -0.106 40.690 40.800 -0.007 0.000 0.955 47 D HN 0.471 nan 8.370 nan 0.000 0.465 48 K N 0.766 121.168 120.400 0.004 0.000 2.097 48 K HA -0.057 4.262 4.320 -0.002 0.000 0.205 48 K C 1.939 178.544 176.600 0.008 0.000 1.050 48 K CA 1.299 57.590 56.287 0.007 0.000 0.938 48 K CB 0.003 32.510 32.500 0.012 0.000 0.718 48 K HN 0.015 nan 8.250 nan 0.000 0.442 49 A N 0.898 123.724 122.820 0.010 0.000 1.968 49 A HA -0.023 4.296 4.320 -0.002 0.000 0.217 49 A C 1.929 179.496 177.584 -0.028 0.000 1.169 49 A CA 0.923 52.957 52.037 -0.004 0.000 0.638 49 A CB -0.204 18.790 19.000 -0.008 0.000 0.812 49 A HN 0.303 nan 8.150 nan 0.000 0.446 50 I N -1.518 119.037 120.570 -0.024 0.000 2.867 50 I HA 0.132 4.301 4.170 -0.002 0.000 0.265 50 I C 1.715 177.824 176.117 -0.013 0.000 1.162 50 I CA 1.392 62.677 61.300 -0.024 0.000 1.471 50 I CB -1.397 36.591 38.000 -0.020 0.000 1.123 50 I HN 0.510 nan 8.210 nan 0.000 0.440 51 G N 2.909 111.704 108.800 -0.009 0.000 2.165 51 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.226 51 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.226 51 G C 0.305 175.202 174.900 -0.005 0.000 1.035 51 G CA 0.363 45.460 45.100 -0.006 0.000 0.744 51 G HN 0.629 nan 8.290 nan 0.000 0.501 52 R N -2.108 118.389 120.500 -0.005 0.000 2.765 52 R HA 0.403 4.742 4.340 -0.002 0.000 0.277 52 R C -1.449 174.847 176.300 -0.005 0.000 1.028 52 R CA -0.925 55.172 56.100 -0.005 0.000 0.860 52 R CB -0.012 30.285 30.300 -0.005 0.000 1.270 52 R HN 0.029 nan 8.270 nan 0.000 0.484 53 N N 0.822 119.519 118.700 -0.005 0.000 2.415 53 N HA 0.060 4.799 4.740 -0.002 0.000 0.250 53 N C 0.719 176.225 175.510 -0.006 0.000 1.127 53 N CA 0.428 53.475 53.050 -0.006 0.000 0.945 53 N CB 1.367 39.850 38.487 -0.006 0.000 1.196 53 N HN 0.649 nan 8.380 nan 0.000 0.499 54 T N 0.036 114.586 114.554 -0.007 0.000 3.035 54 T HA 0.010 4.359 4.350 -0.002 0.000 0.259 54 T C 0.917 175.614 174.700 -0.005 0.000 1.078 54 T CA 0.184 62.281 62.100 -0.005 0.000 1.132 54 T CB -0.132 68.734 68.868 -0.004 0.000 0.900 54 T HN 0.526 nan 8.240 nan 0.000 0.480 55 N N 0.841 119.535 118.700 -0.009 0.000 2.776 55 N HA -0.155 4.583 4.740 -0.002 0.000 0.249 55 N C 0.923 176.427 175.510 -0.010 0.000 1.111 55 N CA 1.472 54.516 53.050 -0.010 0.000 0.711 55 N CB -1.634 36.850 38.487 -0.006 0.000 1.065 55 N HN 1.176 nan 8.380 nan 0.000 0.556 56 G N -2.723 106.069 108.800 -0.013 0.000 2.155 56 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.257 56 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.257 56 G C -0.074 174.834 174.900 0.012 0.000 0.983 56 G CA 0.527 45.621 45.100 -0.011 0.000 0.676 56 G HN 0.968 nan 8.290 nan 0.000 0.528 57 V N 1.282 121.203 119.914 0.012 0.000 2.841 57 V HA 0.814 4.933 4.120 -0.002 0.000 0.310 57 V C 0.356 176.460 176.094 0.016 0.000 1.090 57 V CA -0.405 61.907 62.300 0.021 0.000 0.930 57 V CB 2.089 33.922 31.823 0.016 0.000 1.014 57 V HN 0.797 nan 8.190 nan 0.000 0.425 58 I N 0.481 121.065 120.570 0.022 0.000 3.145 58 I HA 0.902 5.071 4.170 -0.002 0.000 0.313 58 I C 0.148 176.274 176.117 0.014 0.000 1.122 58 I CA -0.588 60.721 61.300 0.015 0.000 0.987 58 I CB 2.563 40.572 38.000 0.014 0.000 1.236 58 I HN 0.680 nan 8.210 nan 0.000 0.453 59 T N -1.089 113.471 114.554 0.009 0.000 2.849 59 T HA 0.360 4.709 4.350 -0.002 0.000 0.276 59 T C 0.819 175.526 174.700 0.011 0.000 0.971 59 T CA -0.603 61.502 62.100 0.008 0.000 0.949 59 T CB 1.539 70.409 68.868 0.005 0.000 1.093 59 T HN 0.740 nan 8.240 nan 0.000 0.545 60 K N 0.095 120.500 120.400 0.009 0.000 2.026 60 K HA -0.143 4.176 4.320 -0.002 0.000 0.208 60 K C 1.665 178.275 176.600 0.017 0.000 1.048 60 K CA 1.885 58.179 56.287 0.011 0.000 0.929 60 K CB -0.595 31.909 32.500 0.006 0.000 0.713 60 K HN 0.618 nan 8.250 nan 0.000 0.439 61 D N 0.657 121.064 120.400 0.012 0.000 2.149 61 D HA -0.133 4.506 4.640 -0.002 0.000 0.198 61 D C 1.775 178.085 176.300 0.017 0.000 0.990 61 D CA 1.153 55.161 54.000 0.013 0.000 0.839 61 D CB 0.026 40.828 40.800 0.004 0.000 0.948 61 D HN 0.345 nan 8.370 nan 0.000 0.460 62 E N 0.089 120.296 120.200 0.011 0.000 2.107 62 E HA -0.056 4.293 4.350 -0.002 0.000 0.191 62 E C 2.091 178.698 176.600 0.012 0.000 0.982 62 E CA 0.790 57.194 56.400 0.006 0.000 0.809 62 E CB -0.017 29.682 29.700 -0.002 0.000 0.756 62 E HN 0.204 nan 8.360 nan 0.000 0.459 63 A N 1.483 124.317 122.820 0.024 0.000 1.883 63 A HA -0.263 4.056 4.320 -0.002 0.000 0.217 63 A C 1.942 179.580 177.584 0.090 0.000 1.186 63 A CA 1.611 53.672 52.037 0.039 0.000 0.624 63 A CB -0.465 18.553 19.000 0.029 0.000 0.822 63 A HN 0.155 nan 8.150 nan 0.000 0.444 64 E N -0.735 119.525 120.200 0.100 0.000 2.153 64 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 64 E C 2.077 178.778 176.600 0.168 0.000 0.988 64 E CA 1.396 57.901 56.400 0.175 0.000 0.811 64 E CB -0.080 29.687 29.700 0.111 0.000 0.746 64 E HN 0.668 nan 8.360 nan 0.000 0.466 65 K N 0.741 121.193 120.400 0.087 0.000 2.057 65 K HA -0.107 4.212 4.320 -0.002 0.000 0.206 65 K C 2.026 178.668 176.600 0.070 0.000 1.050 65 K CA 0.739 57.060 56.287 0.057 0.000 0.935 65 K CB 0.036 32.548 32.500 0.020 0.000 0.715 65 K HN 0.075 nan 8.250 nan 0.000 0.439 66 L N 0.223 121.478 121.223 0.053 0.000 2.083 66 L HA -0.161 4.178 4.340 -0.002 0.000 0.209 66 L C 2.374 179.356 176.870 0.188 0.000 1.083 66 L CA 0.827 55.672 54.840 0.007 0.000 0.752 66 L CB -0.453 41.502 42.059 -0.173 0.000 0.899 66 L HN 0.224 nan 8.230 nan 0.000 0.433 67 F N 1.505 121.499 119.950 0.073 0.000 2.102 67 F HA -0.196 4.330 4.527 -0.002 0.000 0.298 67 F C 2.447 178.367 175.800 0.200 0.000 1.105 67 F CA 1.401 59.489 58.000 0.146 0.000 1.239 67 F CB -0.555 38.544 39.000 0.166 0.000 0.991 67 F HN 0.129 nan 8.300 nan 0.000 0.474 68 N N 0.495 119.308 118.700 0.189 0.000 2.104 68 N HA -0.202 4.537 4.740 -0.002 0.000 0.190 68 N C 1.849 177.408 175.510 0.082 0.000 1.024 68 N CA 1.598 54.717 53.050 0.114 0.000 0.853 68 N CB -0.604 37.914 38.487 0.051 0.000 1.008 68 N HN 0.514 nan 8.380 nan 0.000 0.424 69 Q N 0.403 120.254 119.800 0.085 0.000 2.084 69 Q HA -0.099 4.240 4.340 -0.002 0.000 0.202 69 Q C 1.099 177.143 176.000 0.073 0.000 0.978 69 Q CA 1.047 56.890 55.803 0.067 0.000 0.844 69 Q CB 0.019 28.795 28.738 0.062 0.000 0.898 69 Q HN 0.343 nan 8.270 nan 0.000 0.426 70 D N -0.140 120.332 120.400 0.121 0.000 2.144 70 D HA -0.111 4.528 4.640 -0.002 0.000 0.200 70 D C 1.955 178.266 176.300 0.018 0.000 0.978 70 D CA 0.848 54.922 54.000 0.124 0.000 0.833 70 D CB -0.046 40.906 40.800 0.253 0.000 0.961 70 D HN 0.060 nan 8.370 nan 0.000 0.470 71 V N 1.071 120.935 119.914 -0.083 0.000 2.307 71 V HA -0.221 3.898 4.120 -0.002 0.000 0.245 71 V C 2.171 178.187 176.094 -0.131 0.000 1.045 71 V CA 1.748 63.912 62.300 -0.226 0.000 1.024 71 V CB -0.468 30.992 31.823 -0.605 0.000 0.651 71 V HN 0.065 nan 8.190 nan 0.000 0.449 72 D N 0.419 120.783 120.400 -0.060 0.000 2.116 72 D HA -0.204 4.435 4.640 -0.002 0.000 0.193 72 D C 2.113 178.390 176.300 -0.037 0.000 0.998 72 D CA 1.856 55.839 54.000 -0.028 0.000 0.836 72 D CB -0.196 40.609 40.800 0.009 0.000 0.951 72 D HN 0.371 nan 8.370 nan 0.000 0.449 73 A N 0.330 123.138 122.820 -0.021 0.000 1.902 73 A HA 0.031 4.350 4.320 -0.002 0.000 0.217 73 A C 2.373 179.929 177.584 -0.047 0.000 1.181 73 A CA 2.346 54.370 52.037 -0.021 0.000 0.623 73 A CB -1.076 17.926 19.000 0.005 0.000 0.818 73 A HN 0.329 nan 8.150 nan 0.000 0.443 74 A N -0.491 122.296 122.820 -0.055 0.000 1.883 74 A HA -0.045 4.274 4.320 -0.002 0.000 0.217 74 A C 2.242 179.754 177.584 -0.120 0.000 1.186 74 A CA 1.911 53.903 52.037 -0.075 0.000 0.624 74 A CB -1.064 17.895 19.000 -0.069 0.000 0.822 74 A HN 0.417 nan 8.150 nan 0.000 0.444 75 V N 0.422 120.256 119.914 -0.134 0.000 2.332 75 V HA -0.278 3.841 4.120 -0.002 0.000 0.248 75 V C 2.696 178.671 176.094 -0.197 0.000 1.055 75 V CA 2.220 64.403 62.300 -0.195 0.000 1.038 75 V CB -0.842 30.897 31.823 -0.140 0.000 0.651 75 V HN 0.509 nan 8.190 nan 0.000 0.450 76 R N 0.187 120.616 120.500 -0.119 0.000 2.092 76 R HA -0.080 4.259 4.340 -0.002 0.000 0.231 76 R C 2.470 178.712 176.300 -0.097 0.000 1.119 76 R CA 1.433 57.476 56.100 -0.095 0.000 0.970 76 R CB -0.927 29.340 30.300 -0.055 0.000 0.864 76 R HN 0.589 nan 8.270 nan 0.000 0.440 77 G N 1.541 110.286 108.800 -0.092 0.000 2.418 77 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.217 77 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.217 77 G C 1.546 176.385 174.900 -0.103 0.000 1.158 77 G CA 0.351 45.404 45.100 -0.079 0.000 0.771 77 G HN 0.153 nan 8.290 nan 0.000 0.545 78 I N 0.453 120.930 120.570 -0.156 0.000 2.163 78 I HA -0.177 3.992 4.170 -0.002 0.000 0.243 78 I C 2.611 178.618 176.117 -0.184 0.000 1.085 78 I CA 0.948 62.129 61.300 -0.197 0.000 1.347 78 I CB -0.126 37.654 38.000 -0.366 0.000 1.044 78 I HN 0.134 nan 8.210 nan 0.000 0.408 79 L N -0.201 120.897 121.223 -0.209 0.000 2.275 79 L HA -0.123 4.216 4.340 -0.002 0.000 0.215 79 L C 2.307 179.136 176.870 -0.068 0.000 1.119 79 L CA 0.929 55.688 54.840 -0.135 0.000 0.790 79 L CB -0.481 41.506 42.059 -0.121 0.000 0.919 79 L HN 0.176 nan 8.230 nan 0.000 0.443 80 R N -0.518 119.942 120.500 -0.066 0.000 2.300 80 R HA 0.070 4.409 4.340 -0.002 0.000 0.199 80 R C 0.588 176.869 176.300 -0.032 0.000 0.920 80 R CA -0.133 55.943 56.100 -0.040 0.000 1.046 80 R CB 0.008 30.287 30.300 -0.036 0.000 0.984 80 R HN 0.223 nan 8.270 nan 0.000 0.493 81 N N 0.901 119.578 118.700 -0.039 0.000 2.414 81 N HA 0.082 4.821 4.740 -0.002 0.000 0.256 81 N C 0.502 176.006 175.510 -0.011 0.000 1.029 81 N CA 0.077 53.112 53.050 -0.025 0.000 0.948 81 N CB 1.689 40.157 38.487 -0.032 0.000 1.102 81 N HN 0.028 nan 8.380 nan 0.000 0.496 82 A N 4.950 127.767 122.820 -0.005 0.000 2.024 82 A HA -0.116 4.203 4.320 -0.002 0.000 0.220 82 A C 1.893 179.482 177.584 0.009 0.000 1.164 82 A CA 1.237 53.275 52.037 0.003 0.000 0.643 82 A CB -0.026 18.975 19.000 0.002 0.000 0.806 82 A HN 0.689 nan 8.150 nan 0.000 0.451 83 K N -0.741 119.663 120.400 0.008 0.000 2.262 83 K HA 0.199 4.518 4.320 -0.002 0.000 0.200 83 K C 1.688 178.301 176.600 0.021 0.000 1.049 83 K CA 0.604 56.899 56.287 0.014 0.000 0.979 83 K CB -0.131 32.377 32.500 0.014 0.000 0.773 83 K HN 0.524 nan 8.250 nan 0.000 0.474 84 L N 0.552 121.785 121.223 0.016 0.000 2.253 84 L HA 0.039 4.378 4.340 -0.002 0.000 0.205 84 L C 2.539 179.448 176.870 0.065 0.000 1.078 84 L CA 0.485 55.344 54.840 0.031 0.000 0.805 84 L CB -0.323 41.737 42.059 0.002 0.000 0.963 84 L HN 0.051 nan 8.230 nan 0.000 0.459 85 K N 0.872 121.296 120.400 0.040 0.000 2.034 85 K HA -0.200 4.119 4.320 -0.002 0.000 0.214 85 K C -0.568 176.105 176.600 0.122 0.000 1.051 85 K CA 2.040 58.370 56.287 0.071 0.000 0.931 85 K CB -0.816 31.704 32.500 0.034 0.000 0.715 85 K HN 0.160 nan 8.250 nan 0.000 0.446 86 P HA -0.130 nan 4.420 nan 0.000 0.216 86 P C 1.393 178.742 177.300 0.082 0.000 1.150 86 P CA 1.036 64.177 63.100 0.070 0.000 0.837 86 P CB 0.009 31.733 31.700 0.041 0.000 0.786 87 V N -1.150 118.820 119.914 0.094 0.000 2.270 87 V HA -0.258 3.861 4.120 -0.002 0.000 0.245 87 V C 2.447 178.622 176.094 0.134 0.000 1.043 87 V CA 1.688 64.045 62.300 0.096 0.000 1.014 87 V CB -1.566 30.309 31.823 0.087 0.000 0.645 87 V HN -0.018 nan 8.190 nan 0.000 0.447 88 Y N 1.587 121.913 120.300 0.042 0.000 2.114 88 Y HA -0.300 4.248 4.550 -0.003 0.000 0.282 88 Y C 2.413 178.340 175.900 0.045 0.000 1.165 88 Y CA 2.216 60.344 58.100 0.046 0.000 1.148 88 Y CB -0.390 38.086 38.460 0.027 0.000 0.972 88 Y HN 0.308 nan 8.280 nan 0.000 0.504 89 D N -0.861 119.630 120.400 0.152 0.000 2.178 89 D HA -0.159 4.480 4.640 -0.002 0.000 0.201 89 D C 2.362 178.664 176.300 0.003 0.000 0.980 89 D CA 1.615 55.654 54.000 0.065 0.000 0.842 89 D CB -0.430 40.427 40.800 0.095 0.000 0.948 89 D HN 0.506 nan 8.370 nan 0.000 0.472 90 S N -0.613 115.101 115.700 0.023 0.000 2.489 90 S HA 0.023 4.492 4.470 -0.002 0.000 0.228 90 S C 1.054 175.678 174.600 0.041 0.000 0.995 90 S CA -0.108 58.111 58.200 0.031 0.000 0.934 90 S CB -0.106 63.119 63.200 0.042 0.000 0.771 90 S HN 0.086 nan 8.310 nan 0.000 0.522 91 L N 2.924 124.145 121.223 -0.003 0.000 2.421 91 L HA 0.368 4.707 4.340 -0.002 0.000 0.263 91 L C 0.557 177.381 176.870 -0.077 0.000 1.122 91 L CA -0.914 53.930 54.840 0.007 0.000 0.804 91 L CB 0.506 42.553 42.059 -0.020 0.000 1.150 91 L HN 0.383 nan 8.230 nan 0.000 0.457 92 D N 1.013 121.373 120.400 -0.068 0.000 2.377 92 D HA 0.094 4.733 4.640 -0.002 0.000 0.245 92 D C 0.735 176.940 176.300 -0.158 0.000 1.196 92 D CA -0.161 53.777 54.000 -0.104 0.000 0.962 92 D CB 1.480 42.212 40.800 -0.113 0.000 1.127 92 D HN 0.574 nan 8.370 nan 0.000 0.471 93 A N 0.919 123.662 122.820 -0.129 0.000 1.940 93 A HA -0.123 4.196 4.320 -0.002 0.000 0.219 93 A C 2.341 179.832 177.584 -0.155 0.000 1.176 93 A CA 1.508 53.477 52.037 -0.112 0.000 0.631 93 A CB -0.859 18.120 19.000 -0.034 0.000 0.814 93 A HN 0.449 nan 8.150 nan 0.000 0.446 94 V N -0.214 119.545 119.914 -0.258 0.000 2.307 94 V HA -0.232 3.887 4.120 -0.002 0.000 0.245 94 V C 2.596 178.385 176.094 -0.507 0.000 1.045 94 V CA 2.148 64.132 62.300 -0.526 0.000 1.024 94 V CB -0.785 30.598 31.823 -0.733 0.000 0.651 94 V HN 0.521 nan 8.190 nan 0.000 0.449 95 R N -0.330 119.940 120.500 -0.384 0.000 2.120 95 R HA -0.098 4.241 4.340 -0.002 0.000 0.234 95 R C 2.521 178.709 176.300 -0.187 0.000 1.123 95 R CA 1.159 57.081 56.100 -0.297 0.000 0.975 95 R CB -0.315 29.896 30.300 -0.148 0.000 0.866 95 R HN 0.470 nan 8.270 nan 0.000 0.446 96 R N 0.280 120.669 120.500 -0.184 0.000 2.091 96 R HA -0.116 4.222 4.340 -0.002 0.000 0.238 96 R C 2.298 178.589 176.300 -0.016 0.000 1.136 96 R CA 1.496 57.503 56.100 -0.156 0.000 0.959 96 R CB -0.347 29.736 30.300 -0.362 0.000 0.856 96 R HN 0.206 nan 8.270 nan 0.000 0.437 97 A N 1.003 123.773 122.820 -0.083 0.000 1.972 97 A HA -0.098 4.221 4.320 -0.002 0.000 0.219 97 A C 2.320 179.832 177.584 -0.121 0.000 1.169 97 A CA 1.593 53.609 52.037 -0.035 0.000 0.635 97 A CB -0.518 18.522 19.000 0.066 0.000 0.810 97 A HN 0.409 nan 8.150 nan 0.000 0.446 98 A N -0.682 121.947 122.820 -0.318 0.000 1.972 98 A HA -0.004 4.315 4.320 -0.002 0.000 0.219 98 A C 2.083 179.501 177.584 -0.277 0.000 1.169 98 A CA 1.626 53.354 52.037 -0.516 0.000 0.635 98 A CB -0.482 17.689 19.000 -1.381 0.000 0.810 98 A HN 0.576 nan 8.150 nan 0.000 0.446 99 L N -0.064 121.139 121.223 -0.033 0.000 2.093 99 L HA -0.036 4.303 4.340 -0.002 0.000 0.208 99 L C 2.188 179.102 176.870 0.074 0.000 1.085 99 L CA 1.511 56.464 54.840 0.189 0.000 0.755 99 L CB -0.345 41.906 42.059 0.319 0.000 0.904 99 L HN 0.436 nan 8.230 nan 0.000 0.435 100 I N -0.474 120.132 120.570 0.060 0.000 2.226 100 I HA -0.291 3.878 4.170 -0.002 0.000 0.245 100 I C 2.349 178.456 176.117 -0.017 0.000 1.100 100 I CA 1.257 62.562 61.300 0.007 0.000 1.374 100 I CB -0.654 37.346 38.000 -0.001 0.000 1.057 100 I HN 0.426 nan 8.210 nan 0.000 0.413 101 N N 1.569 120.262 118.700 -0.012 0.000 2.043 101 N HA -0.197 4.542 4.740 -0.002 0.000 0.193 101 N C 1.984 177.502 175.510 0.012 0.000 1.037 101 N CA 1.823 54.887 53.050 0.023 0.000 0.851 101 N CB -0.124 38.390 38.487 0.045 0.000 1.027 101 N HN 0.269 nan 8.380 nan 0.000 0.422 102 M N 0.058 119.632 119.600 -0.043 0.000 2.108 102 M HA -0.151 4.328 4.480 -0.002 0.000 0.261 102 M C 2.257 178.456 176.300 -0.170 0.000 1.066 102 M CA 1.196 56.382 55.300 -0.191 0.000 1.107 102 M CB -0.259 32.122 32.600 -0.365 0.000 1.356 102 M HN -0.042 nan 8.290 nan 0.000 0.406 103 V N 0.345 120.195 119.914 -0.107 0.000 2.407 103 V HA -0.243 3.876 4.120 -0.002 0.000 0.248 103 V C 2.615 178.679 176.094 -0.049 0.000 1.055 103 V CA 1.955 64.203 62.300 -0.085 0.000 1.049 103 V CB -1.127 30.655 31.823 -0.069 0.000 0.662 103 V HN 0.529 nan 8.190 nan 0.000 0.455 104 A N -0.850 121.957 122.820 -0.021 0.000 1.933 104 A HA -0.292 4.027 4.320 -0.002 0.000 0.218 104 A C 2.243 179.845 177.584 0.031 0.000 1.175 104 A CA 2.099 54.146 52.037 0.017 0.000 0.628 104 A CB -0.424 18.608 19.000 0.052 0.000 0.814 104 A HN 0.620 nan 8.150 nan 0.000 0.444 105 Q N -0.673 119.143 119.800 0.028 0.000 2.096 105 Q HA -0.015 4.324 4.340 -0.002 0.000 0.197 105 Q C 1.921 177.942 176.000 0.036 0.000 0.964 105 Q CA 1.563 57.401 55.803 0.059 0.000 0.838 105 Q CB -0.096 28.709 28.738 0.112 0.000 0.906 105 Q HN 0.804 nan 8.270 nan 0.000 0.444 106 M N -2.266 117.316 119.600 -0.029 0.000 2.306 106 M HA 0.419 4.898 4.480 -0.002 0.000 0.292 106 M C 0.411 176.696 176.300 -0.025 0.000 1.018 106 M CA 0.392 55.679 55.300 -0.022 0.000 1.007 106 M CB 1.301 33.864 32.600 -0.061 0.000 1.510 106 M HN 0.112 nan 8.290 nan 0.000 0.537 107 G N 1.669 110.447 108.800 -0.037 0.000 2.787 107 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.685 107 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.685 107 G C -0.091 174.782 174.900 -0.045 0.000 1.437 107 G CA 0.040 45.118 45.100 -0.036 0.000 0.872 107 G HN 0.537 nan 8.290 nan 0.000 0.566 108 E N -0.316 119.860 120.200 -0.039 0.000 2.085 108 E HA -0.155 4.193 4.350 -0.002 0.000 0.194 108 E C 2.791 179.381 176.600 -0.018 0.000 0.994 108 E CA 1.943 58.321 56.400 -0.037 0.000 0.801 108 E CB -0.174 29.507 29.700 -0.033 0.000 0.743 108 E HN 0.650 nan 8.360 nan 0.000 0.453 109 T N 0.001 114.551 114.554 -0.007 0.000 2.708 109 T HA -0.143 4.206 4.350 -0.002 0.000 0.266 109 T C 1.877 176.600 174.700 0.039 0.000 1.037 109 T CA 1.209 63.316 62.100 0.012 0.000 1.146 109 T CB -0.730 68.143 68.868 0.008 0.000 0.865 109 T HN 0.341 nan 8.240 nan 0.000 0.435 110 G N 1.469 110.293 108.800 0.040 0.000 2.514 110 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.217 110 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.217 110 G C 1.724 176.707 174.900 0.138 0.000 1.198 110 G CA 1.169 46.324 45.100 0.092 0.000 0.780 110 G HN 0.434 nan 8.290 nan 0.000 0.565 111 V N 1.791 121.689 119.914 -0.027 0.000 2.332 111 V HA -0.148 3.971 4.120 -0.002 0.000 0.248 111 V C 3.330 179.457 176.094 0.054 0.000 1.055 111 V CA 1.976 64.194 62.300 -0.138 0.000 1.038 111 V CB -1.044 30.646 31.823 -0.220 0.000 0.651 111 V HN 0.493 nan 8.190 nan 0.000 0.450 112 A N 0.510 123.358 122.820 0.046 0.000 2.186 112 A HA -0.085 4.234 4.320 -0.002 0.000 0.219 112 A C 2.204 179.851 177.584 0.104 0.000 1.159 112 A CA 1.647 53.719 52.037 0.058 0.000 0.680 112 A CB -0.866 18.151 19.000 0.028 0.000 0.787 112 A HN 0.586 nan 8.150 nan 0.000 0.467 113 G N -2.159 106.745 108.800 0.174 0.000 2.880 113 G HA2 0.183 4.142 3.960 -0.002 0.000 0.209 113 G HA3 0.183 4.142 3.960 -0.002 0.000 0.209 113 G C 0.356 175.324 174.900 0.113 0.000 1.157 113 G CA -0.071 45.104 45.100 0.126 0.000 0.779 113 G HN 0.373 nan 8.290 nan 0.000 0.539 114 F N 2.112 122.042 119.950 -0.034 0.000 2.913 114 F HA 0.248 4.774 4.527 -0.003 0.000 0.306 114 F C 2.027 177.806 175.800 -0.034 0.000 1.205 114 F CA -0.546 57.435 58.000 -0.032 0.000 1.359 114 F CB -0.579 38.388 39.000 -0.055 0.000 1.260 114 F HN -0.083 nan 8.300 nan 0.000 0.545 115 T N -0.034 114.571 114.554 0.085 0.000 2.592 115 T HA -0.294 4.055 4.350 -0.002 0.000 0.267 115 T C 2.077 176.793 174.700 0.026 0.000 1.060 115 T CA 2.091 64.216 62.100 0.041 0.000 1.167 115 T CB -0.113 68.761 68.868 0.009 0.000 0.863 115 T HN 0.356 nan 8.240 nan 0.000 0.431 116 N N 0.915 119.621 118.700 0.011 0.000 2.104 116 N HA -0.054 4.685 4.740 -0.002 0.000 0.190 116 N C 2.193 177.707 175.510 0.007 0.000 1.024 116 N CA 1.311 54.361 53.050 -0.001 0.000 0.853 116 N CB -0.570 37.908 38.487 -0.015 0.000 1.008 116 N HN 0.335 nan 8.380 nan 0.000 0.424 117 S N 1.396 117.123 115.700 0.045 0.000 2.383 117 S HA 0.043 4.512 4.470 -0.002 0.000 0.227 117 S C 2.195 176.779 174.600 -0.027 0.000 1.026 117 S CA 0.491 58.710 58.200 0.031 0.000 0.981 117 S CB -0.247 63.022 63.200 0.116 0.000 0.818 117 S HN 0.237 nan 8.310 nan 0.000 0.472 118 L N 1.608 122.832 121.223 0.001 0.000 2.012 118 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 118 L C 2.808 179.657 176.870 -0.035 0.000 1.073 118 L CA 1.776 56.602 54.840 -0.023 0.000 0.748 118 L CB -0.574 41.493 42.059 0.012 0.000 0.891 118 L HN 0.379 nan 8.230 nan 0.000 0.431 119 R N 0.411 120.894 120.500 -0.028 0.000 2.096 119 R HA -0.171 4.168 4.340 -0.002 0.000 0.235 119 R C 2.127 178.382 176.300 -0.076 0.000 1.127 119 R CA 1.563 57.637 56.100 -0.043 0.000 0.968 119 R CB -0.361 29.918 30.300 -0.035 0.000 0.861 119 R HN 0.274 nan 8.270 nan 0.000 0.440 120 M N 0.762 120.313 119.600 -0.080 0.000 2.175 120 M HA -0.072 4.407 4.480 -0.002 0.000 0.264 120 M C 2.187 178.380 176.300 -0.179 0.000 1.063 120 M CA 1.482 56.710 55.300 -0.120 0.000 1.119 120 M CB -0.102 32.445 32.600 -0.088 0.000 1.377 120 M HN 0.183 nan 8.290 nan 0.000 0.415 121 L N -0.524 120.620 121.223 -0.131 0.000 2.027 121 L HA -0.236 4.103 4.340 -0.002 0.000 0.206 121 L C 2.586 179.381 176.870 -0.126 0.000 1.074 121 L CA 1.413 56.195 54.840 -0.096 0.000 0.745 121 L CB -0.649 41.365 42.059 -0.075 0.000 0.898 121 L HN 0.369 nan 8.230 nan 0.000 0.433 122 Q N -0.164 119.585 119.800 -0.084 0.000 2.181 122 Q HA -0.259 4.080 4.340 -0.002 0.000 0.205 122 Q C 2.041 177.956 176.000 -0.142 0.000 0.980 122 Q CA 1.498 57.260 55.803 -0.068 0.000 0.862 122 Q CB 0.085 28.799 28.738 -0.041 0.000 0.905 122 Q HN 0.530 nan 8.270 nan 0.000 0.429 123 Q N -0.319 119.361 119.800 -0.200 0.000 2.444 123 Q HA -0.020 4.319 4.340 -0.002 0.000 0.206 123 Q C -0.339 175.419 176.000 -0.403 0.000 0.948 123 Q CA 0.325 55.989 55.803 -0.231 0.000 0.946 123 Q CB 0.410 29.037 28.738 -0.185 0.000 1.027 123 Q HN 0.214 nan 8.270 nan 0.000 0.513 124 K N -0.135 119.843 120.400 -0.704 0.000 3.230 124 K HA -0.194 4.125 4.320 -0.002 0.000 0.285 124 K C -0.626 175.161 176.600 -1.355 0.000 1.196 124 K CA 0.533 55.956 56.287 -1.441 0.000 0.838 124 K CB -1.403 30.586 32.500 -0.852 0.000 1.262 124 K HN 0.234 nan 8.250 nan 0.000 0.492 125 R N 0.606 120.626 120.500 -0.801 0.000 3.235 125 R HA 0.081 4.420 4.340 -0.002 0.000 0.232 125 R C 0.754 176.877 176.300 -0.295 0.000 1.475 125 R CA -0.273 55.559 56.100 -0.446 0.000 1.405 125 R CB -0.277 29.876 30.300 -0.245 0.000 1.266 125 R HN 0.268 nan 8.270 nan 0.000 0.650 126 W N 0.822 122.120 121.300 -0.003 0.000 2.317 126 W HA -0.205 4.455 4.660 -0.000 0.000 0.318 126 W C 1.223 177.752 176.519 0.017 0.000 1.227 126 W CA 0.690 58.042 57.345 0.012 0.000 1.269 126 W CB -0.170 29.309 29.460 0.031 0.000 1.155 126 W HN 0.365 nan 8.180 nan 0.000 0.484 127 D N 0.149 120.663 120.400 0.191 0.000 2.144 127 D HA -0.145 4.494 4.640 -0.002 0.000 0.200 127 D C 1.797 178.140 176.300 0.072 0.000 0.978 127 D CA 1.601 55.673 54.000 0.121 0.000 0.833 127 D CB -0.528 40.324 40.800 0.087 0.000 0.961 127 D HN 0.324 nan 8.370 nan 0.000 0.470 128 E N 0.543 120.762 120.200 0.032 0.000 2.150 128 E HA -0.044 4.304 4.350 -0.002 0.000 0.193 128 E C 2.038 178.647 176.600 0.016 0.000 0.985 128 E CA 0.924 57.328 56.400 0.007 0.000 0.814 128 E CB -0.065 29.620 29.700 -0.026 0.000 0.752 128 E HN 0.222 nan 8.360 nan 0.000 0.466 129 A N 1.560 124.396 122.820 0.028 0.000 1.930 129 A HA -0.006 4.313 4.320 -0.002 0.000 0.217 129 A C 2.393 180.021 177.584 0.074 0.000 1.175 129 A CA 1.394 53.448 52.037 0.029 0.000 0.627 129 A CB -0.507 18.501 19.000 0.013 0.000 0.815 129 A HN 0.279 nan 8.150 nan 0.000 0.443 130 A N -0.642 122.247 122.820 0.115 0.000 1.969 130 A HA 0.058 4.377 4.320 -0.002 0.000 0.218 130 A C 2.189 179.816 177.584 0.072 0.000 1.169 130 A CA 1.626 53.745 52.037 0.137 0.000 0.635 130 A CB -0.707 18.383 19.000 0.151 0.000 0.810 130 A HN 0.328 nan 8.150 nan 0.000 0.445 131 V N 0.871 120.809 119.914 0.040 0.000 2.358 131 V HA -0.228 3.891 4.120 -0.002 0.000 0.246 131 V C 2.469 178.556 176.094 -0.012 0.000 1.047 131 V CA 2.041 64.337 62.300 -0.007 0.000 1.035 131 V CB -0.807 31.011 31.823 -0.007 0.000 0.658 131 V HN 0.731 nan 8.190 nan 0.000 0.452 132 N N 0.153 118.865 118.700 0.020 0.000 2.188 132 N HA -0.119 4.620 4.740 -0.002 0.000 0.184 132 N C 1.896 177.463 175.510 0.095 0.000 1.018 132 N CA 1.274 54.343 53.050 0.031 0.000 0.858 132 N CB -0.039 38.466 38.487 0.030 0.000 0.989 132 N HN 0.414 nan 8.380 nan 0.000 0.426 133 L N 0.846 122.167 121.223 0.162 0.000 2.079 133 L HA -0.128 4.211 4.340 -0.002 0.000 0.210 133 L C 2.510 179.574 176.870 0.323 0.000 1.081 133 L CA 1.187 56.242 54.840 0.357 0.000 0.752 133 L CB -0.407 41.917 42.059 0.443 0.000 0.896 133 L HN 0.166 nan 8.230 nan 0.000 0.433 134 A N -0.446 122.391 122.820 0.028 0.000 2.121 134 A HA -0.115 4.204 4.320 -0.002 0.000 0.218 134 A C 1.292 178.702 177.584 -0.290 0.000 1.154 134 A CA 0.829 52.636 52.037 -0.383 0.000 0.679 134 A CB -0.282 18.255 19.000 -0.772 0.000 0.795 134 A HN 0.275 nan 8.150 nan 0.000 0.458 135 K N 1.770 122.125 120.400 -0.076 0.000 2.307 135 K HA 0.257 4.576 4.320 -0.002 0.000 0.240 135 K C -0.630 175.992 176.600 0.037 0.000 1.214 135 K CA 0.253 56.520 56.287 -0.033 0.000 1.149 135 K CB -0.144 32.336 32.500 -0.035 0.000 1.668 135 K HN 0.505 nan 8.250 nan 0.000 0.314 136 S N -0.999 114.778 115.700 0.128 0.000 2.565 136 S HA 0.269 4.738 4.470 -0.002 0.000 0.269 136 S C 0.536 175.285 174.600 0.249 0.000 1.153 136 S CA -1.159 57.146 58.200 0.176 0.000 0.835 136 S CB 1.960 65.375 63.200 0.358 0.000 1.122 136 S HN 0.499 nan 8.310 nan 0.000 0.462 137 R N -0.115 120.509 120.500 0.206 0.000 2.091 137 R HA -0.140 4.199 4.340 -0.002 0.000 0.238 137 R C 1.917 178.400 176.300 0.305 0.000 1.136 137 R CA 2.264 58.489 56.100 0.208 0.000 0.959 137 R CB -0.533 29.870 30.300 0.172 0.000 0.856 137 R HN 0.791 nan 8.270 nan 0.000 0.437 138 W N 0.644 122.073 121.300 0.216 0.000 2.302 138 W HA -0.325 4.335 4.660 -0.001 0.000 0.320 138 W C 1.897 178.546 176.519 0.217 0.000 1.241 138 W CA 2.014 59.503 57.345 0.240 0.000 1.264 138 W CB -1.017 28.670 29.460 0.378 0.000 1.154 138 W HN 0.249 nan 8.180 nan 0.000 0.483 139 Y N 1.455 121.758 120.300 0.004 0.000 2.242 139 Y HA -0.165 4.384 4.550 -0.002 0.000 0.291 139 Y C 2.086 177.898 175.900 -0.148 0.000 1.137 139 Y CA 2.587 60.511 58.100 -0.292 0.000 1.181 139 Y CB -0.849 37.533 38.460 -0.130 0.000 0.989 139 Y HN 0.015 nan 8.280 nan 0.000 0.527 140 N N -0.542 118.229 118.700 0.118 0.000 2.270 140 N HA -0.156 4.583 4.740 -0.002 0.000 0.181 140 N C 1.613 177.091 175.510 -0.053 0.000 1.016 140 N CA 1.291 54.363 53.050 0.036 0.000 0.870 140 N CB -0.044 38.509 38.487 0.111 0.000 0.979 140 N HN 0.358 nan 8.380 nan 0.000 0.431 141 Q N -0.480 119.307 119.800 -0.022 0.000 2.163 141 Q HA 0.063 4.402 4.340 -0.002 0.000 0.198 141 Q C 0.450 176.401 176.000 -0.081 0.000 0.954 141 Q CA 1.070 56.859 55.803 -0.022 0.000 0.851 141 Q CB 0.051 28.818 28.738 0.048 0.000 0.928 141 Q HN 0.427 nan 8.270 nan 0.000 0.459 142 T N -1.733 112.730 114.554 -0.151 0.000 3.504 142 T HA 0.291 4.640 4.350 -0.002 0.000 0.286 142 T C -2.343 172.129 174.700 -0.380 0.000 1.530 142 T CA -1.568 60.419 62.100 -0.189 0.000 1.652 142 T CB 1.284 70.108 68.868 -0.073 0.000 0.895 142 T HN -0.117 nan 8.240 nan 0.000 0.674 143 P HA -0.092 nan 4.420 nan 0.000 0.216 143 P C 1.278 178.299 177.300 -0.466 0.000 1.150 143 P CA 1.072 63.756 63.100 -0.695 0.000 0.837 143 P CB 0.209 31.546 31.700 -0.606 0.000 0.786 144 N N -0.170 118.358 118.700 -0.285 0.000 2.142 144 N HA -0.133 4.606 4.740 -0.002 0.000 0.186 144 N C 2.013 177.417 175.510 -0.177 0.000 1.023 144 N CA 0.985 53.916 53.050 -0.199 0.000 0.852 144 N CB -0.670 37.734 38.487 -0.137 0.000 0.998 144 N HN 0.192 nan 8.380 nan 0.000 0.424 145 R N 0.946 121.356 120.500 -0.151 0.000 2.075 145 R HA 0.041 4.380 4.340 -0.002 0.000 0.232 145 R C 2.078 178.319 176.300 -0.099 0.000 1.126 145 R CA 1.299 57.361 56.100 -0.063 0.000 0.963 145 R CB -0.243 30.073 30.300 0.027 0.000 0.858 145 R HN 0.133 nan 8.270 nan 0.000 0.435 146 A N 1.346 123.948 122.820 -0.364 0.000 1.908 146 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 146 A C 1.994 179.432 177.584 -0.244 0.000 1.181 146 A CA 1.793 53.420 52.037 -0.683 0.000 0.627 146 A CB -0.410 17.755 19.000 -1.392 0.000 0.818 146 A HN 0.388 nan 8.150 nan 0.000 0.445 147 K N -0.783 119.518 120.400 -0.165 0.000 2.097 147 K HA -0.114 4.205 4.320 -0.002 0.000 0.206 147 K C 2.337 178.935 176.600 -0.003 0.000 1.049 147 K CA 1.362 57.641 56.287 -0.014 0.000 0.933 147 K CB -0.183 32.292 32.500 -0.041 0.000 0.717 147 K HN 0.413 nan 8.250 nan 0.000 0.442 148 R N 0.431 120.895 120.500 -0.061 0.000 2.073 148 R HA -0.101 4.238 4.340 -0.002 0.000 0.234 148 R C 2.324 178.679 176.300 0.091 0.000 1.134 148 R CA 1.298 57.337 56.100 -0.101 0.000 0.952 148 R CB -0.472 29.616 30.300 -0.353 0.000 0.850 148 R HN 0.016 nan 8.270 nan 0.000 0.433 149 V N 1.485 121.507 119.914 0.181 0.000 2.343 149 V HA -0.237 3.882 4.120 -0.002 0.000 0.247 149 V C 2.292 178.495 176.094 0.182 0.000 1.051 149 V CA 1.700 64.129 62.300 0.215 0.000 1.036 149 V CB -0.392 31.669 31.823 0.396 0.000 0.654 149 V HN 0.274 nan 8.190 nan 0.000 0.451 150 I N -0.039 120.718 120.570 0.312 0.000 2.208 150 I HA -0.255 3.914 4.170 -0.002 0.000 0.245 150 I C 2.544 178.805 176.117 0.240 0.000 1.097 150 I CA 1.900 63.425 61.300 0.374 0.000 1.363 150 I CB -0.647 37.533 38.000 0.300 0.000 1.051 150 I HN 0.305 nan 8.210 nan 0.000 0.413 151 T N -0.021 114.613 114.554 0.134 0.000 2.788 151 T HA -0.160 4.189 4.350 -0.002 0.000 0.268 151 T C 1.886 176.603 174.700 0.029 0.000 1.044 151 T CA 1.953 64.099 62.100 0.076 0.000 1.139 151 T CB -0.295 68.597 68.868 0.040 0.000 0.867 151 T HN 0.391 nan 8.240 nan 0.000 0.454 152 T N 1.622 116.174 114.554 -0.003 0.000 2.746 152 T HA -0.032 4.317 4.350 -0.002 0.000 0.267 152 T C 1.553 176.126 174.700 -0.212 0.000 1.039 152 T CA 0.978 62.983 62.100 -0.159 0.000 1.142 152 T CB -0.448 68.296 68.868 -0.205 0.000 0.866 152 T HN 0.253 nan 8.240 nan 0.000 0.444 153 F N 1.322 121.228 119.950 -0.073 0.000 2.134 153 F HA 0.079 4.606 4.527 -0.001 0.000 0.299 153 F C 2.560 178.256 175.800 -0.174 0.000 1.097 153 F CA 0.613 58.549 58.000 -0.108 0.000 1.264 153 F CB -0.483 38.559 39.000 0.070 0.000 1.001 153 F HN -0.012 nan 8.300 nan 0.000 0.479 154 R N -0.100 120.495 120.500 0.159 0.000 2.073 154 R HA -0.150 4.189 4.340 -0.002 0.000 0.234 154 R C 2.163 178.411 176.300 -0.086 0.000 1.134 154 R CA 2.171 58.333 56.100 0.103 0.000 0.952 154 R CB -0.425 29.951 30.300 0.127 0.000 0.850 154 R HN 0.400 nan 8.270 nan 0.000 0.433 155 T N -4.246 110.231 114.554 -0.129 0.000 3.037 155 T HA 0.190 4.539 4.350 -0.002 0.000 0.252 155 T C 1.251 175.779 174.700 -0.286 0.000 1.073 155 T CA 0.479 62.480 62.100 -0.165 0.000 1.091 155 T CB 0.624 69.438 68.868 -0.090 0.000 0.935 155 T HN 0.414 nan 8.240 nan 0.000 0.488 156 G N 1.872 110.445 108.800 -0.380 0.000 2.198 156 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.260 156 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.260 156 G C 0.209 174.878 174.900 -0.385 0.000 1.025 156 G CA 0.772 45.605 45.100 -0.444 0.000 0.769 156 G HN 1.254 nan 8.290 nan 0.000 0.507 157 T N -4.860 109.494 114.554 -0.333 0.000 2.888 157 T HA 0.593 4.942 4.350 -0.002 0.000 0.288 157 T C 0.381 174.903 174.700 -0.297 0.000 1.063 157 T CA -0.529 61.400 62.100 -0.284 0.000 1.010 157 T CB 1.317 70.127 68.868 -0.097 0.000 1.214 157 T HN 0.285 nan 8.240 nan 0.000 0.533 158 W N 0.217 121.523 121.300 0.011 0.000 3.330 158 W HA 0.246 4.905 4.660 -0.001 0.000 0.348 158 W C 0.913 177.503 176.519 0.118 0.000 1.205 158 W CA -0.572 56.817 57.345 0.074 0.000 1.841 158 W CB 0.054 29.538 29.460 0.040 0.000 1.084 158 W HN 0.723 nan 8.180 nan 0.000 0.665 159 D N 0.954 121.490 120.400 0.226 0.000 2.172 159 D HA -0.241 4.398 4.640 -0.002 0.000 0.196 159 D C 2.187 178.563 176.300 0.126 0.000 0.999 159 D CA 1.818 55.908 54.000 0.149 0.000 0.856 159 D CB -0.508 40.335 40.800 0.072 0.000 0.934 159 D HN 0.218 nan 8.370 nan 0.000 0.453 160 A N -0.667 122.226 122.820 0.121 0.000 2.119 160 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 160 A C 1.344 178.815 177.584 -0.187 0.000 1.153 160 A CA 0.683 52.694 52.037 -0.043 0.000 0.692 160 A CB -0.494 18.448 19.000 -0.097 0.000 0.799 160 A HN 0.268 nan 8.150 nan 0.000 0.458 161 Y N -0.066 120.307 120.300 0.122 0.000 2.458 161 Y HA 0.226 4.775 4.550 -0.002 0.000 0.256 161 Y C 0.949 176.885 175.900 0.060 0.000 1.159 161 Y CA 0.049 58.210 58.100 0.101 0.000 1.261 161 Y CB 0.288 38.837 38.460 0.148 0.000 1.119 161 Y HN 0.151 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.495 120.400 0.158 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.346 56.287 0.098 0.000 0.838 162 K CB 0.000 32.559 32.500 0.099 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543