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 221l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKSI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG 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 0.000 175.786 176.300 -0.856 0.000 1.140 1 M CA 0.000 54.806 55.300 -0.824 0.000 0.988 1 M CB 0.000 31.748 32.600 -1.421 0.000 1.302 2 N N 2.302 120.605 118.700 -0.662 0.000 2.972 2 N HA 0.525 5.264 4.740 -0.001 0.000 0.262 2 N C 0.000 175.362 175.510 -0.247 0.000 1.478 2 N CA -0.739 52.125 53.050 -0.310 0.000 0.841 2 N CB 0.309 38.762 38.487 -0.056 0.000 1.512 2 N HN 0.586 nan 8.380 nan 0.000 0.548 3 I N -0.295 120.239 120.570 -0.060 0.000 2.194 3 I HA -0.091 4.078 4.170 -0.001 0.000 0.246 3 I C 1.185 177.163 176.117 -0.231 0.000 1.093 3 I CA 1.508 62.716 61.300 -0.153 0.000 1.355 3 I CB -0.504 37.371 38.000 -0.209 0.000 1.046 3 I HN 0.603 nan 8.210 nan 0.000 0.413 4 F N 0.967 120.833 119.950 -0.140 0.000 2.102 4 F HA -0.197 4.329 4.527 -0.001 0.000 0.298 4 F C 2.520 178.351 175.800 0.053 0.000 1.105 4 F CA 1.985 59.945 58.000 -0.067 0.000 1.239 4 F CB -0.766 38.172 39.000 -0.103 0.000 0.991 4 F HN 0.130 nan 8.300 nan 0.000 0.474 5 E N -0.257 120.003 120.200 0.100 0.000 2.106 5 E HA -0.229 4.120 4.350 -0.001 0.000 0.192 5 E C 2.201 178.739 176.600 -0.103 0.000 0.984 5 E CA 1.117 57.507 56.400 -0.016 0.000 0.806 5 E CB -0.263 29.355 29.700 -0.136 0.000 0.750 5 E HN 0.429 nan 8.360 nan 0.000 0.458 6 M N 0.717 120.171 119.600 -0.244 0.000 2.067 6 M HA -0.176 4.303 4.480 -0.001 0.000 0.260 6 M C 2.114 178.323 176.300 -0.152 0.000 1.069 6 M CA 1.524 56.588 55.300 -0.394 0.000 1.117 6 M CB 0.002 32.314 32.600 -0.480 0.000 1.334 6 M HN 0.124 nan 8.290 nan 0.000 0.407 7 L N -0.254 120.910 121.223 -0.098 0.000 2.141 7 L HA -0.191 4.149 4.340 -0.001 0.000 0.209 7 L C 2.589 179.421 176.870 -0.063 0.000 1.094 7 L CA 1.166 55.952 54.840 -0.091 0.000 0.763 7 L CB -0.576 41.356 42.059 -0.211 0.000 0.908 7 L HN 0.359 nan 8.230 nan 0.000 0.437 8 R N 0.627 121.127 120.500 -0.001 0.000 2.148 8 R HA -0.123 4.216 4.340 -0.001 0.000 0.227 8 R C 2.015 178.290 176.300 -0.042 0.000 1.103 8 R CA 1.388 57.432 56.100 -0.094 0.000 0.983 8 R CB -0.287 29.997 30.300 -0.027 0.000 0.874 8 R HN 0.287 nan 8.270 nan 0.000 0.451 9 I N 0.275 120.858 120.570 0.022 0.000 2.333 9 I HA -0.180 3.989 4.170 -0.001 0.000 0.246 9 I C 1.370 177.541 176.117 0.090 0.000 1.106 9 I CA 1.228 62.574 61.300 0.077 0.000 1.411 9 I CB -0.170 37.938 38.000 0.180 0.000 1.082 9 I HN 0.175 nan 8.210 nan 0.000 0.420 10 D N 0.413 120.887 120.400 0.124 0.000 2.183 10 D HA -0.118 4.521 4.640 -0.001 0.000 0.203 10 D C 2.000 178.349 176.300 0.081 0.000 0.969 10 D CA 1.051 55.127 54.000 0.127 0.000 0.842 10 D CB 0.026 40.934 40.800 0.180 0.000 0.957 10 D HN 0.334 nan 8.370 nan 0.000 0.484 11 E N -0.052 120.172 120.200 0.042 0.000 2.389 11 E HA 0.227 4.576 4.350 -0.001 0.000 0.199 11 E C 1.348 177.954 176.600 0.010 0.000 0.978 11 E CA 0.419 56.857 56.400 0.062 0.000 0.912 11 E CB 0.873 30.618 29.700 0.074 0.000 0.907 11 E HN 0.170 nan 8.360 nan 0.000 0.494 12 G N 1.792 110.566 108.800 -0.043 0.000 2.750 12 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.228 12 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.228 12 G C -0.793 174.047 174.900 -0.099 0.000 1.367 12 G CA -0.070 44.985 45.100 -0.074 0.000 0.871 12 G HN 0.218 nan 8.290 nan 0.000 0.560 13 L N -0.375 120.786 121.223 -0.103 0.000 2.439 13 L HA 0.885 5.224 4.340 -0.001 0.000 0.270 13 L C -0.111 176.707 176.870 -0.087 0.000 0.972 13 L CA -0.675 54.115 54.840 -0.083 0.000 0.836 13 L CB 1.685 43.700 42.059 -0.073 0.000 1.255 13 L HN 0.803 nan 8.230 nan 0.000 0.404 14 R N 5.445 125.914 120.500 -0.052 0.000 2.575 14 R HA 0.482 4.821 4.340 -0.001 0.000 0.293 14 R C -0.149 176.194 176.300 0.071 0.000 0.983 14 R CA -0.731 55.338 56.100 -0.053 0.000 0.887 14 R CB 1.930 32.068 30.300 -0.272 0.000 1.184 14 R HN 0.731 nan 8.270 nan 0.000 0.445 15 L N 1.368 122.621 121.223 0.051 0.000 2.592 15 L HA 0.206 4.545 4.340 -0.001 0.000 0.227 15 L C 0.333 177.253 176.870 0.084 0.000 1.127 15 L CA 0.292 55.171 54.840 0.065 0.000 0.884 15 L CB -0.143 41.936 42.059 0.034 0.000 1.065 15 L HN 0.350 nan 8.230 nan 0.000 0.457 16 K N 0.778 121.249 120.400 0.118 0.000 2.371 16 K HA 0.446 4.765 4.320 -0.001 0.000 0.251 16 K C -0.344 176.377 176.600 0.203 0.000 0.934 16 K CA -0.568 55.792 56.287 0.121 0.000 0.798 16 K CB 1.534 34.088 32.500 0.091 0.000 1.204 16 K HN -0.110 nan 8.250 nan 0.000 0.427 17 I N 5.281 125.938 120.570 0.145 0.000 2.919 17 I HA -0.046 4.123 4.170 -0.001 0.000 0.303 17 I C -0.122 176.150 176.117 0.258 0.000 1.221 17 I CA 0.630 62.018 61.300 0.148 0.000 1.444 17 I CB -0.228 37.793 38.000 0.035 0.000 1.331 17 I HN 0.662 nan 8.210 nan 0.000 0.572 18 Y N 4.525 124.926 120.300 0.169 0.000 2.677 18 Y HA 0.648 5.197 4.550 -0.002 0.000 0.334 18 Y C -1.144 174.858 175.900 0.171 0.000 1.154 18 Y CA -1.596 56.595 58.100 0.152 0.000 1.070 18 Y CB 0.964 39.478 38.460 0.089 0.000 1.294 18 Y HN 0.245 nan 8.280 nan 0.000 0.475 19 K N 2.122 122.627 120.400 0.175 0.000 2.206 19 K HA 0.218 4.537 4.320 -0.001 0.000 0.264 19 K C -0.946 175.697 176.600 0.073 0.000 0.967 19 K CA -0.824 55.449 56.287 -0.024 0.000 0.844 19 K CB 1.285 33.740 32.500 -0.075 0.000 1.099 19 K HN 0.863 nan 8.250 nan 0.000 0.441 20 D N 0.691 121.058 120.400 -0.055 0.000 2.398 20 D HA -0.082 4.557 4.640 -0.001 0.000 0.264 20 D C 1.175 177.489 176.300 0.022 0.000 1.263 20 D CA -0.095 53.945 54.000 0.066 0.000 1.037 20 D CB 0.048 40.877 40.800 0.049 0.000 1.101 20 D HN 0.555 nan 8.370 nan 0.000 0.551 21 T N -3.197 111.380 114.554 0.038 0.000 2.962 21 T HA -0.107 4.242 4.350 -0.001 0.000 0.270 21 T C 1.056 175.702 174.700 -0.091 0.000 1.088 21 T CA 0.806 62.903 62.100 -0.006 0.000 1.127 21 T CB -0.220 68.661 68.868 0.022 0.000 0.883 21 T HN 0.381 nan 8.240 nan 0.000 0.493 22 E N 0.870 120.961 120.200 -0.183 0.000 2.479 22 E HA 0.241 4.590 4.350 -0.001 0.000 0.193 22 E C 1.576 177.811 176.600 -0.608 0.000 1.049 22 E CA 0.555 56.725 56.400 -0.383 0.000 0.870 22 E CB 0.161 29.553 29.700 -0.515 0.000 0.944 22 E HN 0.743 nan 8.360 nan 0.000 0.492 23 G N 1.192 109.727 108.800 -0.442 0.000 2.132 23 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.234 23 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.234 23 G C -0.313 174.326 174.900 -0.435 0.000 0.989 23 G CA -0.048 44.815 45.100 -0.395 0.000 0.676 23 G HN 0.130 nan 8.290 nan 0.000 0.522 24 Y N -0.580 119.605 120.300 -0.192 0.000 2.352 24 Y HA 0.652 5.201 4.550 -0.002 0.000 0.326 24 Y C 0.709 176.452 175.900 -0.261 0.000 1.166 24 Y CA -2.075 55.882 58.100 -0.239 0.000 1.182 24 Y CB 0.497 38.881 38.460 -0.126 0.000 1.216 24 Y HN 0.143 nan 8.280 nan 0.000 0.474 25 Y N 1.331 121.678 120.300 0.079 0.000 2.650 25 Y HA 0.228 4.777 4.550 -0.002 0.000 0.331 25 Y C 0.604 176.419 175.900 -0.141 0.000 1.165 25 Y CA 0.134 58.202 58.100 -0.053 0.000 1.473 25 Y CB -0.055 38.394 38.460 -0.019 0.000 1.224 25 Y HN 0.521 nan 8.280 nan 0.000 0.533 26 T N 4.594 119.050 114.554 -0.164 0.000 2.883 26 T HA 0.729 5.078 4.350 -0.001 0.000 0.296 26 T C -1.164 173.353 174.700 -0.306 0.000 1.117 26 T CA -0.729 61.177 62.100 -0.322 0.000 1.006 26 T CB 2.135 70.626 68.868 -0.629 0.000 1.191 26 T HN 0.506 nan 8.240 nan 0.000 0.508 27 I N -0.500 120.066 120.570 -0.008 0.000 3.093 27 I HA 0.573 4.742 4.170 -0.001 0.000 0.308 27 I C 0.574 176.873 176.117 0.303 0.000 1.303 27 I CA 0.258 61.679 61.300 0.203 0.000 0.975 27 I CB 1.630 39.722 38.000 0.153 0.000 1.286 27 I HN 0.915 nan 8.210 nan 0.000 0.459 28 G N 4.329 113.294 108.800 0.275 0.000 2.556 28 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.283 28 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.283 28 G C -0.091 174.907 174.900 0.164 0.000 1.177 28 G CA 0.385 45.591 45.100 0.177 0.000 0.978 28 G HN 0.719 nan 8.290 nan 0.000 0.554 29 I N 2.738 123.359 120.570 0.085 0.000 2.261 29 I HA 0.472 4.642 4.170 -0.001 0.000 0.285 29 I C 1.440 177.679 176.117 0.203 0.000 1.113 29 I CA 1.025 62.292 61.300 -0.055 0.000 1.377 29 I CB 0.149 37.770 38.000 -0.631 0.000 1.530 29 I HN 1.789 nan 8.210 nan 0.000 0.607 30 G N 2.328 111.318 108.800 0.316 0.000 2.160 30 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.251 30 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.251 30 G C 0.214 175.276 174.900 0.271 0.000 1.008 30 G CA -0.062 45.266 45.100 0.380 0.000 0.724 30 G HN 0.698 nan 8.290 nan 0.000 0.514 31 H N -0.140 119.026 119.070 0.160 0.000 3.004 31 H HA 0.513 5.068 4.556 -0.002 0.000 0.267 31 H C 0.769 176.097 175.328 0.000 0.000 1.165 31 H CA -0.742 55.342 56.048 0.061 0.000 1.450 31 H CB 0.265 30.084 29.762 0.095 0.000 1.488 31 H HN 0.392 nan 8.280 nan 0.000 0.478 32 L N 5.536 126.520 121.223 -0.398 0.000 2.513 32 L HA 0.012 4.351 4.340 -0.001 0.000 0.272 32 L C -0.082 176.600 176.870 -0.314 0.000 1.187 32 L CA 0.558 55.231 54.840 -0.278 0.000 0.895 32 L CB 0.225 42.147 42.059 -0.229 0.000 1.147 32 L HN 0.858 nan 8.230 nan 0.000 0.483 33 L N 3.089 124.249 121.223 -0.104 0.000 2.200 33 L HA 0.234 4.573 4.340 -0.001 0.000 0.200 33 L C 0.838 177.684 176.870 -0.040 0.000 1.072 33 L CA 0.824 55.650 54.840 -0.024 0.000 0.787 33 L CB -0.060 42.032 42.059 0.057 0.000 0.957 33 L HN 0.806 nan 8.230 nan 0.000 0.459 34 T N -1.788 112.751 114.554 -0.026 0.000 2.886 34 T HA 0.205 4.554 4.350 -0.001 0.000 0.330 34 T C -0.371 174.254 174.700 -0.125 0.000 1.488 34 T CA -0.663 61.404 62.100 -0.055 0.000 1.054 34 T CB 1.498 70.376 68.868 0.016 0.000 1.348 34 T HN 0.006 nan 8.240 nan 0.000 0.489 35 K N 1.276 121.512 120.400 -0.273 0.000 2.404 35 K HA 0.172 4.491 4.320 -0.001 0.000 0.194 35 K C 1.013 177.539 176.600 -0.123 0.000 1.023 35 K CA -0.050 55.919 56.287 -0.530 0.000 1.094 35 K CB 0.315 32.362 32.500 -0.754 0.000 0.841 35 K HN 0.525 nan 8.250 nan 0.000 0.523 36 S N 2.014 117.705 115.700 -0.015 0.000 2.576 36 S HA 0.118 4.588 4.470 -0.001 0.000 0.276 36 S C -1.907 172.794 174.600 0.169 0.000 1.339 36 S CA -1.224 57.016 58.200 0.067 0.000 1.039 36 S CB 0.799 64.033 63.200 0.055 0.000 0.902 36 S HN -0.094 nan 8.310 nan 0.000 0.516 37 P HA 0.137 nan 4.420 nan 0.000 0.245 37 P C -0.086 177.385 177.300 0.286 0.000 1.212 37 P CA 0.172 63.378 63.100 0.176 0.000 0.774 37 P CB -0.009 31.750 31.700 0.097 0.000 0.999 38 S N 0.375 116.218 115.700 0.238 0.000 2.457 38 S HA 0.231 4.700 4.470 -0.001 0.000 0.289 38 S C 0.932 175.563 174.600 0.053 0.000 1.163 38 S CA -0.700 57.593 58.200 0.155 0.000 1.078 38 S CB 0.363 63.602 63.200 0.065 0.000 0.987 38 S HN -0.102 nan 8.310 nan 0.000 0.482 39 L N 5.737 126.915 121.223 -0.075 0.000 2.275 39 L HA 0.074 4.413 4.340 -0.001 0.000 0.215 39 L C 1.718 178.425 176.870 -0.271 0.000 1.119 39 L CA 1.714 56.285 54.840 -0.449 0.000 0.790 39 L CB -0.536 41.334 42.059 -0.315 0.000 0.919 39 L HN 0.666 nan 8.230 nan 0.000 0.443 40 N N -0.045 118.582 118.700 -0.122 0.000 2.250 40 N HA -0.022 4.717 4.740 -0.001 0.000 0.181 40 N C 1.844 177.310 175.510 -0.073 0.000 1.017 40 N CA 1.228 54.228 53.050 -0.083 0.000 0.866 40 N CB -0.202 38.260 38.487 -0.041 0.000 0.985 40 N HN 0.482 nan 8.380 nan 0.000 0.429 41 A N 1.155 123.942 122.820 -0.054 0.000 1.933 41 A HA 0.003 4.322 4.320 -0.001 0.000 0.218 41 A C 2.347 179.900 177.584 -0.053 0.000 1.175 41 A CA 1.827 53.845 52.037 -0.031 0.000 0.628 41 A CB -0.595 18.409 19.000 0.005 0.000 0.814 41 A HN 0.310 nan 8.150 nan 0.000 0.444 42 A N -0.240 122.506 122.820 -0.124 0.000 1.898 42 A HA -0.110 4.210 4.320 -0.001 0.000 0.216 42 A C 2.100 179.616 177.584 -0.113 0.000 1.181 42 A CA 1.720 53.668 52.037 -0.147 0.000 0.620 42 A CB -0.385 18.380 19.000 -0.392 0.000 0.819 42 A HN 0.515 nan 8.150 nan 0.000 0.442 43 K N -0.330 119.990 120.400 -0.134 0.000 2.097 43 K HA -0.096 4.223 4.320 -0.001 0.000 0.206 43 K C 2.424 178.997 176.600 -0.045 0.000 1.049 43 K CA 1.291 57.529 56.287 -0.082 0.000 0.933 43 K CB -0.174 32.279 32.500 -0.080 0.000 0.717 43 K HN 0.454 nan 8.250 nan 0.000 0.442 44 S N 0.937 116.612 115.700 -0.042 0.000 2.356 44 S HA -0.154 4.315 4.470 -0.001 0.000 0.223 44 S C 1.813 176.406 174.600 -0.011 0.000 1.032 44 S CA 1.176 59.362 58.200 -0.023 0.000 1.005 44 S CB -0.075 63.112 63.200 -0.021 0.000 0.867 44 S HN 0.194 nan 8.310 nan 0.000 0.449 45 E N 0.850 121.045 120.200 -0.008 0.000 2.077 45 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 45 E C 2.107 178.721 176.600 0.024 0.000 0.989 45 E CA 0.888 57.295 56.400 0.012 0.000 0.800 45 E CB -0.648 29.063 29.700 0.018 0.000 0.746 45 E HN 0.474 nan 8.360 nan 0.000 0.452 46 L N 2.000 123.232 121.223 0.016 0.000 2.012 46 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 46 L C 1.580 178.454 176.870 0.006 0.000 1.073 46 L CA 1.959 56.811 54.840 0.020 0.000 0.748 46 L CB -0.510 41.555 42.059 0.009 0.000 0.891 46 L HN -0.076 nan 8.230 nan 0.000 0.431 47 D N -0.471 119.928 120.400 -0.002 0.000 2.144 47 D HA -0.221 4.418 4.640 -0.001 0.000 0.199 47 D C 2.138 178.437 176.300 -0.001 0.000 0.984 47 D CA 1.348 55.346 54.000 -0.003 0.000 0.834 47 D CB -0.082 40.714 40.800 -0.007 0.000 0.955 47 D HN 0.414 nan 8.370 nan 0.000 0.465 48 K N 0.555 120.956 120.400 0.002 0.000 2.097 48 K HA -0.070 4.249 4.320 -0.001 0.000 0.206 48 K C 2.035 178.638 176.600 0.006 0.000 1.049 48 K CA 1.138 57.427 56.287 0.004 0.000 0.933 48 K CB 0.125 32.629 32.500 0.008 0.000 0.717 48 K HN -0.105 nan 8.250 nan 0.000 0.442 49 S N 0.681 116.386 115.700 0.009 0.000 2.383 49 S HA -0.037 4.432 4.470 -0.001 0.000 0.227 49 S C 1.668 176.254 174.600 -0.023 0.000 1.026 49 S CA 0.856 59.054 58.200 -0.003 0.000 0.981 49 S CB -0.018 63.181 63.200 -0.003 0.000 0.818 49 S HN 0.272 nan 8.310 nan 0.000 0.472 50 I N 0.100 120.659 120.570 -0.018 0.000 3.228 50 I HA 0.178 4.347 4.170 -0.001 0.000 0.279 50 I C 1.860 177.972 176.117 -0.008 0.000 1.221 50 I CA 0.837 62.127 61.300 -0.016 0.000 1.458 50 I CB -1.465 36.527 38.000 -0.012 0.000 1.105 50 I HN 0.428 nan 8.210 nan 0.000 0.445 51 G N 2.772 111.569 108.800 -0.005 0.000 2.137 51 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.237 51 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.237 51 G C 0.367 175.266 174.900 -0.002 0.000 1.002 51 G CA 0.453 45.551 45.100 -0.003 0.000 0.702 51 G HN 0.600 nan 8.290 nan 0.000 0.515 52 R N -2.003 118.495 120.500 -0.003 0.000 2.733 52 R HA 0.524 4.863 4.340 -0.001 0.000 0.272 52 R C -1.058 175.240 176.300 -0.003 0.000 1.029 52 R CA -0.948 55.151 56.100 -0.002 0.000 0.888 52 R CB 0.247 30.546 30.300 -0.001 0.000 1.251 52 R HN 0.009 nan 8.270 nan 0.000 0.464 53 N N 0.628 119.327 118.700 -0.003 0.000 2.402 53 N HA 0.041 4.780 4.740 -0.001 0.000 0.259 53 N C 0.564 176.072 175.510 -0.003 0.000 1.167 53 N CA 0.260 53.307 53.050 -0.004 0.000 0.949 53 N CB 1.239 39.723 38.487 -0.004 0.000 1.212 53 N HN 0.677 nan 8.380 nan 0.000 0.493 54 T N -0.167 114.385 114.554 -0.004 0.000 3.057 54 T HA 0.030 4.379 4.350 -0.001 0.000 0.254 54 T C 0.914 175.613 174.700 -0.002 0.000 1.094 54 T CA -0.091 62.008 62.100 -0.001 0.000 1.088 54 T CB -0.060 68.809 68.868 0.001 0.000 0.934 54 T HN 0.485 nan 8.240 nan 0.000 0.497 55 N N 1.128 119.824 118.700 -0.007 0.000 2.725 55 N HA -0.180 4.559 4.740 -0.001 0.000 0.249 55 N C 0.992 176.497 175.510 -0.008 0.000 1.103 55 N CA 1.418 54.462 53.050 -0.009 0.000 0.707 55 N CB -1.630 36.854 38.487 -0.004 0.000 1.043 55 N HN 1.125 nan 8.380 nan 0.000 0.553 56 G N -3.041 105.754 108.800 -0.010 0.000 2.179 56 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.260 56 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.260 56 G C -0.087 174.825 174.900 0.019 0.000 0.977 56 G CA 0.469 45.566 45.100 -0.005 0.000 0.641 56 G HN 0.820 nan 8.290 nan 0.000 0.533 57 V N 1.854 121.779 119.914 0.018 0.000 2.656 57 V HA 0.786 4.905 4.120 -0.001 0.000 0.307 57 V C 0.441 176.550 176.094 0.024 0.000 1.051 57 V CA -0.400 61.917 62.300 0.027 0.000 0.893 57 V CB 1.908 33.744 31.823 0.022 0.000 0.999 57 V HN 0.724 nan 8.190 nan 0.000 0.426 58 I N 1.036 121.625 120.570 0.031 0.000 3.108 58 I HA 0.872 5.041 4.170 -0.001 0.000 0.312 58 I C 0.247 176.379 176.117 0.024 0.000 1.095 58 I CA -0.591 60.724 61.300 0.025 0.000 1.000 58 I CB 2.539 40.555 38.000 0.027 0.000 1.229 58 I HN 0.657 nan 8.210 nan 0.000 0.454 59 T N -0.690 113.875 114.554 0.019 0.000 2.824 59 T HA 0.289 4.638 4.350 -0.001 0.000 0.277 59 T C 0.827 175.539 174.700 0.021 0.000 0.975 59 T CA -0.390 61.720 62.100 0.017 0.000 0.966 59 T CB 1.672 70.548 68.868 0.012 0.000 1.054 59 T HN 0.912 nan 8.240 nan 0.000 0.533 60 K N 0.150 120.561 120.400 0.018 0.000 2.063 60 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 60 K C 1.548 178.165 176.600 0.029 0.000 1.048 60 K CA 1.975 58.274 56.287 0.020 0.000 0.928 60 K CB -0.352 32.155 32.500 0.012 0.000 0.713 60 K HN 0.612 nan 8.250 nan 0.000 0.442 61 D N 0.697 121.110 120.400 0.023 0.000 2.117 61 D HA -0.159 4.480 4.640 -0.001 0.000 0.197 61 D C 1.742 178.062 176.300 0.034 0.000 0.987 61 D CA 1.276 55.291 54.000 0.026 0.000 0.829 61 D CB -0.110 40.699 40.800 0.015 0.000 0.961 61 D HN 0.409 nan 8.370 nan 0.000 0.460 62 E N 0.596 120.812 120.200 0.026 0.000 2.077 62 E HA -0.107 4.243 4.350 -0.001 0.000 0.193 62 E C 2.123 178.743 176.600 0.034 0.000 0.989 62 E CA 0.936 57.349 56.400 0.022 0.000 0.800 62 E CB -0.040 29.667 29.700 0.012 0.000 0.746 62 E HN 0.189 nan 8.360 nan 0.000 0.452 63 A N 1.320 124.168 122.820 0.046 0.000 1.933 63 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 63 A C 1.917 179.576 177.584 0.125 0.000 1.175 63 A CA 1.490 53.568 52.037 0.068 0.000 0.628 63 A CB -0.370 18.663 19.000 0.055 0.000 0.814 63 A HN 0.159 nan 8.150 nan 0.000 0.444 64 E N -0.759 119.516 120.200 0.126 0.000 2.150 64 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 64 E C 2.051 178.773 176.600 0.203 0.000 0.985 64 E CA 1.285 57.806 56.400 0.202 0.000 0.814 64 E CB -0.054 29.725 29.700 0.132 0.000 0.752 64 E HN 0.650 nan 8.360 nan 0.000 0.466 65 K N 0.914 121.384 120.400 0.117 0.000 2.025 65 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 65 K C 2.004 178.666 176.600 0.103 0.000 1.049 65 K CA 0.850 57.188 56.287 0.086 0.000 0.933 65 K CB -0.025 32.500 32.500 0.041 0.000 0.714 65 K HN 0.035 nan 8.250 nan 0.000 0.438 66 L N 0.046 121.318 121.223 0.081 0.000 2.042 66 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 66 L C 2.394 179.412 176.870 0.246 0.000 1.076 66 L CA 1.107 55.968 54.840 0.035 0.000 0.749 66 L CB -0.558 41.399 42.059 -0.170 0.000 0.893 66 L HN 0.223 nan 8.230 nan 0.000 0.432 67 F N 1.442 121.486 119.950 0.156 0.000 2.134 67 F HA -0.195 4.331 4.527 -0.001 0.000 0.299 67 F C 2.436 178.413 175.800 0.295 0.000 1.097 67 F CA 1.411 59.571 58.000 0.266 0.000 1.264 67 F CB -0.538 38.609 39.000 0.244 0.000 1.001 67 F HN 0.111 nan 8.300 nan 0.000 0.479 68 N N 0.519 119.372 118.700 0.255 0.000 2.166 68 N HA -0.190 4.549 4.740 -0.001 0.000 0.186 68 N C 1.836 177.424 175.510 0.131 0.000 1.019 68 N CA 1.517 54.670 53.050 0.171 0.000 0.856 68 N CB -0.525 38.026 38.487 0.108 0.000 0.993 68 N HN 0.521 nan 8.380 nan 0.000 0.426 69 Q N 0.332 120.210 119.800 0.130 0.000 2.124 69 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 69 Q C 1.033 177.103 176.000 0.116 0.000 0.977 69 Q CA 1.076 56.940 55.803 0.101 0.000 0.850 69 Q CB 0.016 28.804 28.738 0.083 0.000 0.901 69 Q HN 0.338 nan 8.270 nan 0.000 0.429 70 D N -0.179 120.335 120.400 0.190 0.000 2.144 70 D HA -0.099 4.541 4.640 -0.001 0.000 0.200 70 D C 1.948 178.369 176.300 0.202 0.000 0.978 70 D CA 0.820 54.947 54.000 0.212 0.000 0.833 70 D CB -0.016 40.984 40.800 0.332 0.000 0.961 70 D HN 0.050 nan 8.370 nan 0.000 0.470 71 V N 0.982 120.965 119.914 0.115 0.000 2.379 71 V HA -0.203 3.916 4.120 -0.001 0.000 0.245 71 V C 2.102 178.171 176.094 -0.042 0.000 1.044 71 V CA 1.605 63.863 62.300 -0.069 0.000 1.036 71 V CB -0.412 31.049 31.823 -0.604 0.000 0.664 71 V HN 0.067 nan 8.190 nan 0.000 0.453 72 D N 0.566 120.965 120.400 -0.001 0.000 2.104 72 D HA -0.192 4.447 4.640 -0.001 0.000 0.194 72 D C 2.129 178.431 176.300 0.003 0.000 0.994 72 D CA 1.781 55.789 54.000 0.013 0.000 0.830 72 D CB -0.169 40.655 40.800 0.040 0.000 0.959 72 D HN 0.364 nan 8.370 nan 0.000 0.452 73 A N 0.322 123.152 122.820 0.017 0.000 1.933 73 A HA 0.039 4.358 4.320 -0.001 0.000 0.218 73 A C 2.349 179.925 177.584 -0.014 0.000 1.175 73 A CA 2.227 54.265 52.037 0.002 0.000 0.628 73 A CB -1.049 17.956 19.000 0.008 0.000 0.814 73 A HN 0.330 nan 8.150 nan 0.000 0.444 74 A N -0.376 122.448 122.820 0.007 0.000 1.865 74 A HA -0.050 4.269 4.320 -0.001 0.000 0.217 74 A C 2.239 179.794 177.584 -0.048 0.000 1.191 74 A CA 1.941 53.982 52.037 0.006 0.000 0.623 74 A CB -1.172 17.885 19.000 0.094 0.000 0.826 74 A HN 0.424 nan 8.150 nan 0.000 0.444 75 V N 0.109 119.984 119.914 -0.065 0.000 2.252 75 V HA -0.346 3.773 4.120 -0.001 0.000 0.249 75 V C 2.680 178.673 176.094 -0.168 0.000 1.056 75 V CA 2.525 64.742 62.300 -0.139 0.000 1.022 75 V CB -0.893 30.875 31.823 -0.093 0.000 0.641 75 V HN 0.544 nan 8.190 nan 0.000 0.445 76 R N -0.066 120.376 120.500 -0.096 0.000 2.105 76 R HA -0.120 4.219 4.340 -0.001 0.000 0.239 76 R C 2.465 178.715 176.300 -0.082 0.000 1.135 76 R CA 1.440 57.493 56.100 -0.079 0.000 0.967 76 R CB -0.840 29.434 30.300 -0.043 0.000 0.861 76 R HN 0.627 nan 8.270 nan 0.000 0.442 77 G N 1.113 109.870 108.800 -0.073 0.000 2.418 77 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.217 77 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.217 77 G C 1.443 176.291 174.900 -0.086 0.000 1.158 77 G CA 0.540 45.601 45.100 -0.065 0.000 0.771 77 G HN 0.162 nan 8.290 nan 0.000 0.545 78 I N 0.512 121.004 120.570 -0.129 0.000 2.163 78 I HA -0.174 3.995 4.170 -0.001 0.000 0.243 78 I C 2.635 178.651 176.117 -0.169 0.000 1.085 78 I CA 0.879 62.080 61.300 -0.165 0.000 1.347 78 I CB -0.157 37.657 38.000 -0.309 0.000 1.044 78 I HN 0.133 nan 8.210 nan 0.000 0.408 79 L N -0.221 120.880 121.223 -0.203 0.000 2.201 79 L HA -0.140 4.200 4.340 -0.001 0.000 0.212 79 L C 2.405 179.231 176.870 -0.074 0.000 1.105 79 L CA 1.109 55.862 54.840 -0.146 0.000 0.775 79 L CB -0.525 41.449 42.059 -0.141 0.000 0.913 79 L HN 0.152 nan 8.230 nan 0.000 0.440 80 R N -0.430 120.031 120.500 -0.064 0.000 2.297 80 R HA 0.057 4.396 4.340 -0.001 0.000 0.197 80 R C 0.634 176.916 176.300 -0.030 0.000 0.943 80 R CA -0.127 55.950 56.100 -0.039 0.000 1.038 80 R CB -0.007 30.272 30.300 -0.035 0.000 0.957 80 R HN 0.246 nan 8.270 nan 0.000 0.484 81 N N 0.640 119.319 118.700 -0.035 0.000 2.434 81 N HA 0.077 4.816 4.740 -0.001 0.000 0.272 81 N C 0.374 175.878 175.510 -0.010 0.000 1.040 81 N CA 0.088 53.125 53.050 -0.021 0.000 0.956 81 N CB 1.744 40.216 38.487 -0.024 0.000 1.108 81 N HN 0.019 nan 8.380 nan 0.000 0.481 82 A N 4.235 127.053 122.820 -0.004 0.000 2.015 82 A HA -0.091 4.228 4.320 -0.001 0.000 0.219 82 A C 1.866 179.455 177.584 0.009 0.000 1.163 82 A CA 1.323 53.362 52.037 0.003 0.000 0.646 82 A CB 0.027 19.029 19.000 0.002 0.000 0.806 82 A HN 0.695 nan 8.150 nan 0.000 0.448 83 K N -0.678 119.728 120.400 0.010 0.000 2.262 83 K HA 0.288 4.607 4.320 -0.001 0.000 0.200 83 K C 1.618 178.233 176.600 0.025 0.000 1.049 83 K CA 0.471 56.768 56.287 0.017 0.000 0.979 83 K CB -0.068 32.443 32.500 0.018 0.000 0.773 83 K HN 0.455 nan 8.250 nan 0.000 0.474 84 L N 0.134 121.370 121.223 0.021 0.000 2.145 84 L HA 0.032 4.371 4.340 -0.001 0.000 0.201 84 L C 2.306 179.214 176.870 0.064 0.000 1.075 84 L CA 0.719 55.580 54.840 0.036 0.000 0.773 84 L CB -0.315 41.750 42.059 0.009 0.000 0.936 84 L HN 0.083 nan 8.230 nan 0.000 0.451 85 K N 0.747 121.168 120.400 0.034 0.000 2.034 85 K HA -0.207 4.112 4.320 -0.001 0.000 0.214 85 K C -0.598 176.067 176.600 0.108 0.000 1.051 85 K CA 2.051 58.371 56.287 0.054 0.000 0.931 85 K CB -0.824 31.686 32.500 0.017 0.000 0.715 85 K HN 0.162 nan 8.250 nan 0.000 0.446 86 P HA -0.114 nan 4.420 nan 0.000 0.218 86 P C 1.363 178.716 177.300 0.089 0.000 1.149 86 P CA 0.964 64.108 63.100 0.072 0.000 0.817 86 P CB 0.029 31.755 31.700 0.043 0.000 0.785 87 V N -1.276 118.698 119.914 0.101 0.000 2.307 87 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 87 V C 2.410 178.596 176.094 0.154 0.000 1.045 87 V CA 1.605 63.968 62.300 0.106 0.000 1.024 87 V CB -1.539 30.337 31.823 0.088 0.000 0.651 87 V HN -0.006 nan 8.190 nan 0.000 0.449 88 Y N 1.568 121.899 120.300 0.051 0.000 2.128 88 Y HA -0.285 4.264 4.550 -0.003 0.000 0.284 88 Y C 2.429 178.361 175.900 0.052 0.000 1.154 88 Y CA 2.188 60.322 58.100 0.057 0.000 1.149 88 Y CB -0.293 38.191 38.460 0.040 0.000 0.976 88 Y HN 0.300 nan 8.280 nan 0.000 0.505 89 D N -0.849 119.681 120.400 0.217 0.000 2.178 89 D HA -0.166 4.473 4.640 -0.001 0.000 0.201 89 D C 2.367 178.692 176.300 0.042 0.000 0.980 89 D CA 1.575 55.645 54.000 0.118 0.000 0.842 89 D CB -0.475 40.394 40.800 0.115 0.000 0.948 89 D HN 0.483 nan 8.370 nan 0.000 0.472 90 S N -0.584 115.147 115.700 0.052 0.000 2.489 90 S HA -0.004 4.466 4.470 -0.001 0.000 0.228 90 S C 1.004 175.636 174.600 0.054 0.000 0.995 90 S CA -0.030 58.199 58.200 0.047 0.000 0.934 90 S CB -0.129 63.102 63.200 0.052 0.000 0.771 90 S HN 0.096 nan 8.310 nan 0.000 0.522 91 L N 2.213 123.442 121.223 0.010 0.000 2.399 91 L HA 0.450 4.789 4.340 -0.001 0.000 0.265 91 L C 0.210 177.040 176.870 -0.066 0.000 1.089 91 L CA -1.006 53.845 54.840 0.018 0.000 0.802 91 L CB 0.844 42.894 42.059 -0.015 0.000 1.180 91 L HN 0.331 nan 8.230 nan 0.000 0.454 92 D N 0.259 120.623 120.400 -0.059 0.000 2.398 92 D HA 0.254 4.894 4.640 -0.001 0.000 0.247 92 D C 0.873 177.076 176.300 -0.162 0.000 1.227 92 D CA -0.087 53.853 54.000 -0.100 0.000 0.980 92 D CB 0.928 41.665 40.800 -0.104 0.000 1.106 92 D HN 0.540 nan 8.370 nan 0.000 0.493 93 A N 0.219 122.958 122.820 -0.135 0.000 1.933 93 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 93 A C 2.157 179.634 177.584 -0.178 0.000 1.175 93 A CA 1.476 53.438 52.037 -0.124 0.000 0.628 93 A CB -1.041 17.935 19.000 -0.039 0.000 0.814 93 A HN 0.434 nan 8.150 nan 0.000 0.444 94 V N -0.005 119.735 119.914 -0.289 0.000 2.307 94 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 94 V C 2.592 178.363 176.094 -0.538 0.000 1.045 94 V CA 2.186 64.145 62.300 -0.568 0.000 1.024 94 V CB -0.826 30.511 31.823 -0.810 0.000 0.651 94 V HN 0.531 nan 8.190 nan 0.000 0.449 95 R N -0.235 120.017 120.500 -0.413 0.000 2.120 95 R HA -0.098 4.241 4.340 -0.001 0.000 0.234 95 R C 2.498 178.669 176.300 -0.216 0.000 1.123 95 R CA 1.141 57.044 56.100 -0.329 0.000 0.975 95 R CB -0.345 29.856 30.300 -0.166 0.000 0.866 95 R HN 0.482 nan 8.270 nan 0.000 0.446 96 R N 0.455 120.821 120.500 -0.223 0.000 2.096 96 R HA -0.096 4.243 4.340 -0.001 0.000 0.235 96 R C 2.342 178.601 176.300 -0.068 0.000 1.127 96 R CA 1.401 57.362 56.100 -0.231 0.000 0.968 96 R CB -0.363 29.644 30.300 -0.489 0.000 0.861 96 R HN 0.208 nan 8.270 nan 0.000 0.440 97 A N 1.183 123.933 122.820 -0.117 0.000 1.933 97 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 97 A C 2.356 179.861 177.584 -0.131 0.000 1.175 97 A CA 1.715 53.721 52.037 -0.052 0.000 0.628 97 A CB -0.590 18.457 19.000 0.078 0.000 0.814 97 A HN 0.409 nan 8.150 nan 0.000 0.444 98 A N -0.667 121.948 122.820 -0.342 0.000 1.902 98 A HA -0.017 4.302 4.320 -0.001 0.000 0.217 98 A C 2.123 179.539 177.584 -0.281 0.000 1.181 98 A CA 1.677 53.392 52.037 -0.538 0.000 0.623 98 A CB -0.565 17.564 19.000 -1.452 0.000 0.818 98 A HN 0.624 nan 8.150 nan 0.000 0.443 99 L N -0.125 121.080 121.223 -0.030 0.000 2.093 99 L HA -0.047 4.292 4.340 -0.001 0.000 0.208 99 L C 2.184 179.129 176.870 0.125 0.000 1.085 99 L CA 1.497 56.483 54.840 0.244 0.000 0.755 99 L CB -0.334 41.935 42.059 0.351 0.000 0.904 99 L HN 0.433 nan 8.230 nan 0.000 0.435 100 I N -0.410 120.224 120.570 0.107 0.000 2.226 100 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 100 I C 2.351 178.508 176.117 0.068 0.000 1.100 100 I CA 1.275 62.624 61.300 0.083 0.000 1.374 100 I CB -0.578 37.457 38.000 0.059 0.000 1.057 100 I HN 0.434 nan 8.210 nan 0.000 0.413 101 N N 1.465 120.183 118.700 0.029 0.000 2.084 101 N HA -0.194 4.545 4.740 -0.001 0.000 0.190 101 N C 1.970 177.550 175.510 0.118 0.000 1.030 101 N CA 1.758 54.841 53.050 0.055 0.000 0.849 101 N CB -0.102 38.407 38.487 0.036 0.000 1.012 101 N HN 0.273 nan 8.380 nan 0.000 0.423 102 M N 0.008 119.631 119.600 0.039 0.000 2.108 102 M HA -0.147 4.333 4.480 -0.001 0.000 0.261 102 M C 2.246 178.508 176.300 -0.064 0.000 1.066 102 M CA 1.182 56.419 55.300 -0.104 0.000 1.107 102 M CB -0.230 32.181 32.600 -0.315 0.000 1.356 102 M HN -0.044 nan 8.290 nan 0.000 0.406 103 V N -0.168 119.746 119.914 -0.001 0.000 2.343 103 V HA -0.267 3.852 4.120 -0.001 0.000 0.247 103 V C 2.117 178.255 176.094 0.074 0.000 1.051 103 V CA 1.864 64.169 62.300 0.009 0.000 1.036 103 V CB -0.760 31.069 31.823 0.011 0.000 0.654 103 V HN 0.378 nan 8.190 nan 0.000 0.451 104 F N 0.599 120.541 119.950 -0.012 0.000 2.161 104 F HA -0.257 4.269 4.527 -0.002 0.000 0.300 104 F C 2.543 178.369 175.800 0.042 0.000 1.089 104 F CA 2.409 60.423 58.000 0.023 0.000 1.282 104 F CB -0.129 38.901 39.000 0.050 0.000 1.010 104 F HN 0.148 nan 8.300 nan 0.000 0.485 105 Q N -0.034 119.954 119.800 0.312 0.000 2.062 105 Q HA -0.145 4.194 4.340 -0.001 0.000 0.196 105 Q C 2.002 178.060 176.000 0.097 0.000 0.967 105 Q CA 1.721 57.669 55.803 0.242 0.000 0.832 105 Q CB -0.063 28.845 28.738 0.283 0.000 0.899 105 Q HN 0.618 nan 8.270 nan 0.000 0.442 106 M N -2.112 117.505 119.600 0.029 0.000 2.313 106 M HA 0.376 4.855 4.480 -0.001 0.000 0.273 106 M C 0.272 176.562 176.300 -0.017 0.000 1.049 106 M CA 0.616 55.919 55.300 0.004 0.000 1.004 106 M CB 1.345 33.933 32.600 -0.020 0.000 1.461 106 M HN 0.114 nan 8.290 nan 0.000 0.514 107 G N 2.139 110.916 108.800 -0.038 0.000 2.716 107 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.686 107 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.686 107 G C -0.079 174.800 174.900 -0.034 0.000 1.337 107 G CA 0.099 45.173 45.100 -0.043 0.000 0.829 107 G HN 0.609 nan 8.290 nan 0.000 0.599 108 E N -0.191 119.990 120.200 -0.033 0.000 2.085 108 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 108 E C 2.497 179.092 176.600 -0.009 0.000 0.994 108 E CA 2.078 58.463 56.400 -0.026 0.000 0.801 108 E CB -0.160 29.523 29.700 -0.029 0.000 0.743 108 E HN 0.644 nan 8.360 nan 0.000 0.453 109 T N -0.233 114.319 114.554 -0.004 0.000 2.708 109 T HA -0.112 4.237 4.350 -0.001 0.000 0.266 109 T C 1.702 176.426 174.700 0.040 0.000 1.037 109 T CA 1.194 63.302 62.100 0.013 0.000 1.146 109 T CB -0.617 68.255 68.868 0.007 0.000 0.865 109 T HN 0.406 nan 8.240 nan 0.000 0.435 110 G N 1.164 109.990 108.800 0.044 0.000 2.446 110 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.217 110 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.217 110 G C 1.708 176.704 174.900 0.161 0.000 1.168 110 G CA 1.024 46.183 45.100 0.099 0.000 0.771 110 G HN 0.440 nan 8.290 nan 0.000 0.551 111 V N 1.656 121.579 119.914 0.016 0.000 2.358 111 V HA -0.101 4.018 4.120 -0.001 0.000 0.246 111 V C 3.327 179.468 176.094 0.079 0.000 1.047 111 V CA 1.866 64.117 62.300 -0.082 0.000 1.035 111 V CB -0.959 30.750 31.823 -0.190 0.000 0.658 111 V HN 0.469 nan 8.190 nan 0.000 0.452 112 A N 0.719 123.575 122.820 0.060 0.000 2.076 112 A HA -0.122 4.197 4.320 -0.001 0.000 0.220 112 A C 2.304 179.950 177.584 0.102 0.000 1.160 112 A CA 1.776 53.852 52.037 0.064 0.000 0.653 112 A CB -1.022 17.997 19.000 0.032 0.000 0.801 112 A HN 0.569 nan 8.150 nan 0.000 0.455 113 G N -1.766 107.126 108.800 0.153 0.000 2.534 113 G HA2 0.019 3.978 3.960 -0.001 0.000 0.217 113 G HA3 0.019 3.978 3.960 -0.001 0.000 0.217 113 G C 0.485 175.449 174.900 0.107 0.000 1.128 113 G CA 0.147 45.318 45.100 0.117 0.000 0.784 113 G HN 0.394 nan 8.290 nan 0.000 0.542 114 F N 2.357 122.287 119.950 -0.032 0.000 2.783 114 F HA 0.223 4.749 4.527 -0.003 0.000 0.338 114 F C 2.051 177.830 175.800 -0.034 0.000 1.178 114 F CA -0.452 57.528 58.000 -0.032 0.000 1.343 114 F CB -0.738 38.228 39.000 -0.057 0.000 1.496 114 F HN -0.073 nan 8.300 nan 0.000 0.583 115 T N -0.297 114.303 114.554 0.077 0.000 2.592 115 T HA -0.296 4.053 4.350 -0.001 0.000 0.267 115 T C 2.035 176.752 174.700 0.027 0.000 1.060 115 T CA 2.044 64.168 62.100 0.040 0.000 1.167 115 T CB -0.119 68.754 68.868 0.008 0.000 0.863 115 T HN 0.362 nan 8.240 nan 0.000 0.431 116 N N 0.985 119.692 118.700 0.013 0.000 2.120 116 N HA -0.044 4.695 4.740 -0.001 0.000 0.188 116 N C 2.201 177.716 175.510 0.009 0.000 1.024 116 N CA 1.221 54.272 53.050 0.002 0.000 0.852 116 N CB -0.607 37.873 38.487 -0.012 0.000 1.003 116 N HN 0.312 nan 8.380 nan 0.000 0.424 117 S N 1.303 117.030 115.700 0.046 0.000 2.383 117 S HA 0.062 4.531 4.470 -0.001 0.000 0.227 117 S C 2.180 176.764 174.600 -0.026 0.000 1.026 117 S CA 0.501 58.721 58.200 0.034 0.000 0.981 117 S CB -0.224 63.050 63.200 0.123 0.000 0.818 117 S HN 0.231 nan 8.310 nan 0.000 0.472 118 L N 1.023 122.247 121.223 0.001 0.000 2.046 118 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 118 L C 2.743 179.594 176.870 -0.033 0.000 1.077 118 L CA 1.281 56.105 54.840 -0.026 0.000 0.747 118 L CB -0.432 41.633 42.059 0.010 0.000 0.896 118 L HN 0.248 nan 8.230 nan 0.000 0.432 119 R N 0.204 120.689 120.500 -0.026 0.000 2.092 119 R HA -0.134 4.205 4.340 -0.001 0.000 0.231 119 R C 2.316 178.574 176.300 -0.069 0.000 1.119 119 R CA 1.335 57.411 56.100 -0.039 0.000 0.970 119 R CB -0.094 30.188 30.300 -0.030 0.000 0.864 119 R HN 0.279 nan 8.270 nan 0.000 0.440 120 M N 0.270 119.827 119.600 -0.072 0.000 2.175 120 M HA -0.131 4.348 4.480 -0.001 0.000 0.264 120 M C 2.110 178.315 176.300 -0.159 0.000 1.063 120 M CA 1.410 56.645 55.300 -0.108 0.000 1.119 120 M CB -0.054 32.500 32.600 -0.077 0.000 1.377 120 M HN 0.168 nan 8.290 nan 0.000 0.415 121 L N -0.466 120.689 121.223 -0.113 0.000 2.056 121 L HA -0.217 4.122 4.340 -0.001 0.000 0.207 121 L C 2.609 179.416 176.870 -0.106 0.000 1.078 121 L CA 1.316 56.116 54.840 -0.067 0.000 0.749 121 L CB -0.635 41.388 42.059 -0.061 0.000 0.901 121 L HN 0.383 nan 8.230 nan 0.000 0.433 122 Q N 0.021 119.774 119.800 -0.079 0.000 2.170 122 Q HA -0.237 4.102 4.340 -0.001 0.000 0.203 122 Q C 1.943 177.865 176.000 -0.130 0.000 0.976 122 Q CA 1.423 57.189 55.803 -0.061 0.000 0.858 122 Q CB 0.120 28.839 28.738 -0.031 0.000 0.907 122 Q HN 0.550 nan 8.270 nan 0.000 0.433 123 Q N -0.252 119.434 119.800 -0.190 0.000 2.403 123 Q HA 0.024 4.363 4.340 -0.001 0.000 0.203 123 Q C -0.406 175.360 176.000 -0.391 0.000 0.932 123 Q CA 0.219 55.888 55.803 -0.224 0.000 0.945 123 Q CB 0.465 29.095 28.738 -0.181 0.000 1.045 123 Q HN 0.213 nan 8.270 nan 0.000 0.511 124 K N 0.340 120.335 120.400 -0.675 0.000 3.192 124 K HA -0.189 4.130 4.320 -0.001 0.000 0.278 124 K C -0.636 175.164 176.600 -1.333 0.000 1.164 124 K CA 0.506 55.932 56.287 -1.435 0.000 0.816 124 K CB -1.335 30.633 32.500 -0.888 0.000 1.256 124 K HN 0.231 nan 8.250 nan 0.000 0.497 125 R N 0.414 120.446 120.500 -0.780 0.000 3.171 125 R HA 0.108 4.447 4.340 -0.001 0.000 0.241 125 R C 0.733 176.883 176.300 -0.249 0.000 1.421 125 R CA -0.336 55.502 56.100 -0.436 0.000 1.444 125 R CB -0.164 29.995 30.300 -0.235 0.000 1.247 125 R HN 0.272 nan 8.270 nan 0.000 0.636 126 W N 0.844 122.142 121.300 -0.003 0.000 2.333 126 W HA -0.193 4.467 4.660 -0.000 0.000 0.316 126 W C 1.249 177.778 176.519 0.017 0.000 1.215 126 W CA 0.517 57.869 57.345 0.012 0.000 1.278 126 W CB -0.076 29.401 29.460 0.028 0.000 1.154 126 W HN 0.387 nan 8.180 nan 0.000 0.486 127 D N 0.158 120.689 120.400 0.220 0.000 2.144 127 D HA -0.146 4.493 4.640 -0.001 0.000 0.200 127 D C 1.789 178.138 176.300 0.082 0.000 0.978 127 D CA 1.513 55.592 54.000 0.133 0.000 0.833 127 D CB -0.440 40.415 40.800 0.092 0.000 0.961 127 D HN 0.283 nan 8.370 nan 0.000 0.470 128 E N 0.353 120.580 120.200 0.044 0.000 2.106 128 E HA -0.058 4.292 4.350 -0.001 0.000 0.192 128 E C 2.067 178.683 176.600 0.026 0.000 0.984 128 E CA 0.947 57.356 56.400 0.016 0.000 0.806 128 E CB -0.053 29.635 29.700 -0.020 0.000 0.750 128 E HN 0.212 nan 8.360 nan 0.000 0.458 129 A N 1.463 124.308 122.820 0.041 0.000 1.933 129 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 129 A C 2.388 180.018 177.584 0.077 0.000 1.175 129 A CA 1.563 53.624 52.037 0.040 0.000 0.628 129 A CB -0.632 18.392 19.000 0.041 0.000 0.814 129 A HN 0.288 nan 8.150 nan 0.000 0.444 130 A N -0.552 122.337 122.820 0.115 0.000 1.902 130 A HA -0.001 4.318 4.320 -0.001 0.000 0.217 130 A C 2.231 179.853 177.584 0.064 0.000 1.181 130 A CA 1.779 53.893 52.037 0.128 0.000 0.623 130 A CB -0.892 18.191 19.000 0.139 0.000 0.818 130 A HN 0.366 nan 8.150 nan 0.000 0.443 131 V N 1.136 121.071 119.914 0.035 0.000 2.295 131 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 131 V C 2.525 178.611 176.094 -0.012 0.000 1.049 131 V CA 2.160 64.455 62.300 -0.008 0.000 1.024 131 V CB -0.877 30.944 31.823 -0.005 0.000 0.648 131 V HN 0.766 nan 8.190 nan 0.000 0.447 132 N N 0.124 118.836 118.700 0.021 0.000 2.188 132 N HA -0.103 4.636 4.740 -0.001 0.000 0.184 132 N C 1.868 177.434 175.510 0.094 0.000 1.018 132 N CA 1.192 54.261 53.050 0.033 0.000 0.858 132 N CB -0.037 38.468 38.487 0.031 0.000 0.989 132 N HN 0.434 nan 8.380 nan 0.000 0.426 133 L N 0.781 122.097 121.223 0.155 0.000 2.191 133 L HA -0.085 4.254 4.340 -0.001 0.000 0.212 133 L C 2.433 179.496 176.870 0.321 0.000 1.103 133 L CA 1.055 56.103 54.840 0.346 0.000 0.769 133 L CB -0.302 41.999 42.059 0.404 0.000 0.908 133 L HN 0.166 nan 8.230 nan 0.000 0.438 134 A N -0.560 122.261 122.820 0.002 0.000 2.119 134 A HA -0.083 4.236 4.320 -0.001 0.000 0.217 134 A C 1.282 178.714 177.584 -0.254 0.000 1.153 134 A CA 0.635 52.399 52.037 -0.455 0.000 0.692 134 A CB -0.214 18.255 19.000 -0.886 0.000 0.799 134 A HN 0.250 nan 8.150 nan 0.000 0.458 135 K N 1.790 122.161 120.400 -0.047 0.000 2.502 135 K HA 0.250 4.569 4.320 -0.001 0.000 0.244 135 K C -0.616 176.019 176.600 0.058 0.000 1.249 135 K CA 0.183 56.469 56.287 -0.001 0.000 1.193 135 K CB -0.091 32.399 32.500 -0.017 0.000 1.674 135 K HN 0.498 nan 8.250 nan 0.000 0.302 136 S N -1.186 114.608 115.700 0.156 0.000 2.570 136 S HA 0.286 4.755 4.470 -0.001 0.000 0.270 136 S C 0.538 175.294 174.600 0.259 0.000 1.149 136 S CA -1.167 57.149 58.200 0.194 0.000 0.837 136 S CB 1.990 65.434 63.200 0.406 0.000 1.124 136 S HN 0.466 nan 8.310 nan 0.000 0.465 137 R N -0.189 120.441 120.500 0.217 0.000 2.096 137 R HA -0.124 4.215 4.340 -0.001 0.000 0.235 137 R C 1.859 178.340 176.300 0.301 0.000 1.127 137 R CA 2.014 58.241 56.100 0.211 0.000 0.968 137 R CB -0.489 29.911 30.300 0.166 0.000 0.861 137 R HN 0.800 nan 8.270 nan 0.000 0.440 138 W N 0.717 122.149 121.300 0.220 0.000 2.302 138 W HA -0.329 4.331 4.660 -0.000 0.000 0.320 138 W C 1.875 178.522 176.519 0.213 0.000 1.241 138 W CA 2.075 59.564 57.345 0.240 0.000 1.264 138 W CB -0.970 28.707 29.460 0.361 0.000 1.154 138 W HN 0.221 nan 8.180 nan 0.000 0.483 139 Y N 1.390 121.685 120.300 -0.009 0.000 2.200 139 Y HA -0.172 4.377 4.550 -0.001 0.000 0.290 139 Y C 2.165 177.978 175.900 -0.144 0.000 1.137 139 Y CA 2.650 60.582 58.100 -0.281 0.000 1.163 139 Y CB -0.933 37.475 38.460 -0.085 0.000 0.988 139 Y HN 0.019 nan 8.280 nan 0.000 0.518 140 N N -0.640 118.112 118.700 0.087 0.000 2.244 140 N HA -0.164 4.576 4.740 -0.001 0.000 0.183 140 N C 1.655 177.120 175.510 -0.074 0.000 1.016 140 N CA 1.260 54.313 53.050 0.005 0.000 0.866 140 N CB -0.039 38.508 38.487 0.100 0.000 0.980 140 N HN 0.333 nan 8.380 nan 0.000 0.430 141 Q N -0.438 119.339 119.800 -0.037 0.000 2.123 141 Q HA 0.051 4.390 4.340 -0.001 0.000 0.196 141 Q C 0.546 176.490 176.000 -0.093 0.000 0.958 141 Q CA 1.126 56.909 55.803 -0.032 0.000 0.841 141 Q CB -0.158 28.604 28.738 0.041 0.000 0.915 141 Q HN 0.423 nan 8.270 nan 0.000 0.455 142 T N -1.547 112.905 114.554 -0.170 0.000 3.466 142 T HA 0.295 4.644 4.350 -0.001 0.000 0.297 142 T C -2.278 172.193 174.700 -0.382 0.000 1.640 142 T CA -1.592 60.386 62.100 -0.202 0.000 1.631 142 T CB 1.239 70.048 68.868 -0.099 0.000 0.928 142 T HN -0.083 nan 8.240 nan 0.000 0.688 143 P HA -0.102 nan 4.420 nan 0.000 0.216 143 P C 1.263 178.286 177.300 -0.462 0.000 1.150 143 P CA 1.097 63.792 63.100 -0.674 0.000 0.837 143 P CB 0.215 31.527 31.700 -0.646 0.000 0.786 144 N N -0.108 118.422 118.700 -0.282 0.000 2.106 144 N HA -0.139 4.601 4.740 -0.001 0.000 0.188 144 N C 2.021 177.426 175.510 -0.174 0.000 1.029 144 N CA 1.005 53.938 53.050 -0.195 0.000 0.848 144 N CB -0.735 37.670 38.487 -0.136 0.000 1.007 144 N HN 0.208 nan 8.380 nan 0.000 0.423 145 R N 0.979 121.387 120.500 -0.153 0.000 2.066 145 R HA 0.004 4.343 4.340 -0.001 0.000 0.232 145 R C 2.065 178.302 176.300 -0.104 0.000 1.131 145 R CA 1.381 57.438 56.100 -0.071 0.000 0.955 145 R CB -0.246 30.064 30.300 0.017 0.000 0.851 145 R HN 0.143 nan 8.270 nan 0.000 0.432 146 A N 1.414 124.011 122.820 -0.372 0.000 1.883 146 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 146 A C 2.054 179.522 177.584 -0.194 0.000 1.186 146 A CA 1.811 53.441 52.037 -0.679 0.000 0.624 146 A CB -0.453 17.764 19.000 -1.305 0.000 0.822 146 A HN 0.390 nan 8.150 nan 0.000 0.444 147 K N -0.746 119.579 120.400 -0.125 0.000 2.063 147 K HA -0.161 4.158 4.320 -0.001 0.000 0.208 147 K C 2.359 178.964 176.600 0.008 0.000 1.048 147 K CA 1.615 57.911 56.287 0.015 0.000 0.928 147 K CB -0.201 32.285 32.500 -0.023 0.000 0.713 147 K HN 0.426 nan 8.250 nan 0.000 0.442 148 R N 0.276 120.743 120.500 -0.056 0.000 2.073 148 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 148 R C 2.315 178.669 176.300 0.090 0.000 1.134 148 R CA 1.421 57.461 56.100 -0.100 0.000 0.952 148 R CB -0.471 29.613 30.300 -0.360 0.000 0.850 148 R HN 0.029 nan 8.270 nan 0.000 0.433 149 V N 1.385 121.416 119.914 0.194 0.000 2.358 149 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 149 V C 2.270 178.501 176.094 0.228 0.000 1.047 149 V CA 1.656 64.102 62.300 0.244 0.000 1.035 149 V CB -0.384 31.699 31.823 0.434 0.000 0.658 149 V HN 0.272 nan 8.190 nan 0.000 0.452 150 I N -0.043 120.725 120.570 0.330 0.000 2.286 150 I HA -0.245 3.925 4.170 -0.001 0.000 0.248 150 I C 2.516 178.771 176.117 0.229 0.000 1.115 150 I CA 1.800 63.319 61.300 0.366 0.000 1.392 150 I CB -0.536 37.644 38.000 0.300 0.000 1.065 150 I HN 0.301 nan 8.210 nan 0.000 0.418 151 T N -0.158 114.474 114.554 0.130 0.000 2.821 151 T HA -0.134 4.216 4.350 -0.001 0.000 0.267 151 T C 1.890 176.601 174.700 0.018 0.000 1.046 151 T CA 1.837 63.977 62.100 0.067 0.000 1.139 151 T CB -0.211 68.676 68.868 0.032 0.000 0.871 151 T HN 0.375 nan 8.240 nan 0.000 0.454 152 T N 1.573 116.122 114.554 -0.008 0.000 2.746 152 T HA -0.035 4.314 4.350 -0.001 0.000 0.267 152 T C 1.508 176.070 174.700 -0.230 0.000 1.039 152 T CA 0.995 63.000 62.100 -0.158 0.000 1.142 152 T CB -0.408 68.341 68.868 -0.197 0.000 0.866 152 T HN 0.265 nan 8.240 nan 0.000 0.444 153 F N 1.143 121.041 119.950 -0.088 0.000 2.206 153 F HA 0.164 4.691 4.527 -0.001 0.000 0.298 153 F C 2.552 178.225 175.800 -0.211 0.000 1.090 153 F CA 0.434 58.351 58.000 -0.138 0.000 1.323 153 F CB -0.367 38.655 39.000 0.037 0.000 1.028 153 F HN -0.037 nan 8.300 nan 0.000 0.492 154 R N -0.193 120.378 120.500 0.118 0.000 2.066 154 R HA -0.142 4.197 4.340 -0.001 0.000 0.232 154 R C 2.200 178.429 176.300 -0.118 0.000 1.131 154 R CA 2.088 58.229 56.100 0.069 0.000 0.955 154 R CB -0.381 29.982 30.300 0.105 0.000 0.851 154 R HN 0.406 nan 8.270 nan 0.000 0.432 155 T N -4.548 109.912 114.554 -0.155 0.000 3.040 155 T HA 0.172 4.521 4.350 -0.001 0.000 0.252 155 T C 1.270 175.792 174.700 -0.296 0.000 1.064 155 T CA 0.618 62.608 62.100 -0.182 0.000 1.110 155 T CB 0.638 69.446 68.868 -0.099 0.000 0.921 155 T HN 0.383 nan 8.240 nan 0.000 0.480 156 G N 1.720 110.290 108.800 -0.384 0.000 2.160 156 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.251 156 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.251 156 G C 0.223 174.889 174.900 -0.390 0.000 1.008 156 G CA 0.800 45.635 45.100 -0.443 0.000 0.724 156 G HN 1.274 nan 8.290 nan 0.000 0.514 157 T N -4.630 109.721 114.554 -0.338 0.000 2.858 157 T HA 0.601 4.950 4.350 -0.001 0.000 0.285 157 T C 0.345 174.875 174.700 -0.283 0.000 1.052 157 T CA -0.490 61.436 62.100 -0.289 0.000 1.009 157 T CB 1.294 70.101 68.868 -0.102 0.000 1.241 157 T HN 0.329 nan 8.240 nan 0.000 0.542 158 W N 0.265 121.566 121.300 0.002 0.000 3.325 158 W HA 0.266 4.926 4.660 -0.001 0.000 0.370 158 W C 0.850 177.429 176.519 0.100 0.000 1.169 158 W CA -0.608 56.775 57.345 0.062 0.000 1.874 158 W CB 0.061 29.540 29.460 0.030 0.000 1.076 158 W HN 0.713 nan 8.180 nan 0.000 0.684 159 D N 0.956 121.488 120.400 0.219 0.000 2.190 159 D HA -0.217 4.422 4.640 -0.001 0.000 0.200 159 D C 2.195 178.563 176.300 0.113 0.000 0.992 159 D CA 1.701 55.785 54.000 0.141 0.000 0.854 159 D CB -0.422 40.417 40.800 0.065 0.000 0.936 159 D HN 0.212 nan 8.370 nan 0.000 0.462 160 A N -0.729 122.153 122.820 0.103 0.000 2.168 160 A HA -0.102 4.217 4.320 -0.001 0.000 0.215 160 A C 1.176 178.639 177.584 -0.202 0.000 1.152 160 A CA 0.599 52.595 52.037 -0.069 0.000 0.716 160 A CB -0.438 18.478 19.000 -0.140 0.000 0.794 160 A HN 0.253 nan 8.150 nan 0.000 0.465 161 Y N -0.160 120.205 120.300 0.109 0.000 2.467 161 Y HA 0.263 4.812 4.550 -0.002 0.000 0.250 161 Y C 0.849 176.774 175.900 0.043 0.000 1.155 161 Y CA -0.009 58.140 58.100 0.080 0.000 1.249 161 Y CB 0.310 38.833 38.460 0.105 0.000 1.146 161 Y HN 0.138 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.487 120.400 0.144 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.340 56.287 0.088 0.000 0.838 162 K CB 0.000 32.557 32.500 0.095 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543