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 1l74_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDAAA AAAAKSRWYN 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 0.000 175.795 176.300 -0.842 0.000 1.140 1 M CA 0.000 54.785 55.300 -0.859 0.000 0.988 1 M CB 0.000 31.651 32.600 -1.582 0.000 1.302 2 N N 2.229 120.559 118.700 -0.617 0.000 2.831 2 N HA 0.531 5.270 4.740 -0.002 0.000 0.276 2 N C -0.008 175.355 175.510 -0.244 0.000 1.416 2 N CA -0.824 52.052 53.050 -0.290 0.000 0.799 2 N CB 0.485 38.940 38.487 -0.053 0.000 1.554 2 N HN 0.643 nan 8.380 nan 0.000 0.541 3 I N -0.413 120.100 120.570 -0.096 0.000 2.264 3 I HA -0.043 4.126 4.170 -0.002 0.000 0.248 3 I C 1.132 177.063 176.117 -0.310 0.000 1.111 3 I CA 1.416 62.592 61.300 -0.206 0.000 1.382 3 I CB -0.482 37.349 38.000 -0.281 0.000 1.060 3 I HN 0.609 nan 8.210 nan 0.000 0.418 4 F N 0.799 120.656 119.950 -0.155 0.000 2.146 4 F HA -0.160 4.366 4.527 -0.001 0.000 0.298 4 F C 2.489 178.317 175.800 0.047 0.000 1.096 4 F CA 1.723 59.656 58.000 -0.111 0.000 1.275 4 F CB -0.699 38.186 39.000 -0.192 0.000 1.008 4 F HN 0.087 nan 8.300 nan 0.000 0.480 5 E N -0.144 120.110 120.200 0.090 0.000 2.106 5 E HA -0.238 4.111 4.350 -0.002 0.000 0.192 5 E C 2.196 178.744 176.600 -0.086 0.000 0.984 5 E CA 1.148 57.540 56.400 -0.014 0.000 0.806 5 E CB -0.231 29.390 29.700 -0.132 0.000 0.750 5 E HN 0.401 nan 8.360 nan 0.000 0.458 6 M N 0.537 120.005 119.600 -0.220 0.000 2.067 6 M HA -0.190 4.289 4.480 -0.002 0.000 0.260 6 M C 2.055 178.292 176.300 -0.105 0.000 1.069 6 M CA 1.584 56.687 55.300 -0.328 0.000 1.117 6 M CB 0.002 32.353 32.600 -0.415 0.000 1.334 6 M HN 0.137 nan 8.290 nan 0.000 0.407 7 L N -0.395 120.789 121.223 -0.066 0.000 2.141 7 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 7 L C 2.583 179.417 176.870 -0.060 0.000 1.094 7 L CA 0.940 55.733 54.840 -0.077 0.000 0.763 7 L CB -0.567 41.368 42.059 -0.206 0.000 0.908 7 L HN 0.338 nan 8.230 nan 0.000 0.437 8 R N 0.849 121.366 120.500 0.028 0.000 2.096 8 R HA -0.138 4.201 4.340 -0.002 0.000 0.235 8 R C 2.017 178.307 176.300 -0.017 0.000 1.127 8 R CA 1.548 57.617 56.100 -0.051 0.000 0.968 8 R CB -0.426 29.904 30.300 0.049 0.000 0.861 8 R HN 0.258 nan 8.270 nan 0.000 0.440 9 I N 0.480 121.074 120.570 0.040 0.000 2.252 9 I HA -0.227 3.942 4.170 -0.002 0.000 0.245 9 I C 1.446 177.615 176.117 0.087 0.000 1.102 9 I CA 1.481 62.830 61.300 0.082 0.000 1.385 9 I CB -0.246 37.864 38.000 0.184 0.000 1.064 9 I HN 0.196 nan 8.210 nan 0.000 0.414 10 D N 0.401 120.875 120.400 0.123 0.000 2.144 10 D HA -0.134 4.505 4.640 -0.002 0.000 0.200 10 D C 2.054 178.400 176.300 0.076 0.000 0.978 10 D CA 1.104 55.177 54.000 0.122 0.000 0.833 10 D CB -0.039 40.864 40.800 0.172 0.000 0.961 10 D HN 0.369 nan 8.370 nan 0.000 0.470 11 E N -0.066 120.154 120.200 0.033 0.000 2.340 11 E HA 0.237 4.586 4.350 -0.002 0.000 0.198 11 E C 1.350 177.951 176.600 0.001 0.000 0.961 11 E CA 0.475 56.903 56.400 0.047 0.000 0.905 11 E CB 0.817 30.547 29.700 0.050 0.000 0.884 11 E HN 0.180 nan 8.360 nan 0.000 0.491 12 G N 1.738 110.512 108.800 -0.044 0.000 2.782 12 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.228 12 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.228 12 G C -0.960 173.886 174.900 -0.090 0.000 1.372 12 G CA -0.150 44.908 45.100 -0.070 0.000 0.862 12 G HN 0.182 nan 8.290 nan 0.000 0.547 13 L N -0.114 121.054 121.223 -0.091 0.000 2.406 13 L HA 0.887 5.226 4.340 -0.002 0.000 0.272 13 L C -0.071 176.756 176.870 -0.071 0.000 0.980 13 L CA -0.693 54.106 54.840 -0.067 0.000 0.831 13 L CB 1.634 43.662 42.059 -0.052 0.000 1.253 13 L HN 0.799 nan 8.230 nan 0.000 0.406 14 R N 5.312 125.792 120.500 -0.033 0.000 2.575 14 R HA 0.493 4.832 4.340 -0.002 0.000 0.293 14 R C -0.041 176.310 176.300 0.085 0.000 0.983 14 R CA -0.734 55.347 56.100 -0.031 0.000 0.887 14 R CB 1.964 32.146 30.300 -0.197 0.000 1.184 14 R HN 0.728 nan 8.270 nan 0.000 0.445 15 L N 1.293 122.553 121.223 0.062 0.000 2.592 15 L HA 0.195 4.534 4.340 -0.002 0.000 0.227 15 L C 0.499 177.421 176.870 0.086 0.000 1.127 15 L CA 0.408 55.290 54.840 0.070 0.000 0.884 15 L CB -0.115 41.968 42.059 0.039 0.000 1.065 15 L HN 0.385 nan 8.230 nan 0.000 0.457 16 K N 0.593 121.063 120.400 0.117 0.000 2.328 16 K HA 0.457 4.775 4.320 -0.002 0.000 0.246 16 K C -0.298 176.423 176.600 0.201 0.000 0.955 16 K CA -0.639 55.720 56.287 0.121 0.000 0.817 16 K CB 1.654 34.207 32.500 0.087 0.000 1.208 16 K HN -0.144 nan 8.250 nan 0.000 0.432 17 I N 4.626 125.280 120.570 0.141 0.000 2.845 17 I HA -0.029 4.140 4.170 -0.002 0.000 0.296 17 I C -0.279 175.994 176.117 0.261 0.000 1.216 17 I CA 0.669 62.053 61.300 0.140 0.000 1.438 17 I CB -0.120 37.895 38.000 0.024 0.000 1.342 17 I HN 0.646 nan 8.210 nan 0.000 0.577 18 Y N 4.280 124.685 120.300 0.176 0.000 2.655 18 Y HA 0.629 5.178 4.550 -0.002 0.000 0.336 18 Y C -1.298 174.710 175.900 0.181 0.000 1.154 18 Y CA -1.562 56.635 58.100 0.160 0.000 1.055 18 Y CB 0.990 39.505 38.460 0.093 0.000 1.295 18 Y HN 0.250 nan 8.280 nan 0.000 0.465 19 K N 2.397 122.909 120.400 0.188 0.000 2.185 19 K HA 0.211 4.530 4.320 -0.002 0.000 0.269 19 K C -0.865 175.799 176.600 0.106 0.000 0.987 19 K CA -0.828 55.446 56.287 -0.022 0.000 0.865 19 K CB 1.220 33.662 32.500 -0.096 0.000 1.090 19 K HN 0.850 nan 8.250 nan 0.000 0.450 20 D N 0.767 121.153 120.400 -0.022 0.000 2.398 20 D HA -0.081 4.558 4.640 -0.002 0.000 0.264 20 D C 1.200 177.521 176.300 0.034 0.000 1.263 20 D CA -0.109 53.951 54.000 0.099 0.000 1.037 20 D CB 0.014 40.857 40.800 0.072 0.000 1.101 20 D HN 0.563 nan 8.370 nan 0.000 0.551 21 T N -2.717 111.864 114.554 0.044 0.000 2.881 21 T HA -0.154 4.195 4.350 -0.002 0.000 0.270 21 T C 1.032 175.672 174.700 -0.100 0.000 1.068 21 T CA 1.020 63.116 62.100 -0.008 0.000 1.131 21 T CB -0.285 68.595 68.868 0.020 0.000 0.871 21 T HN 0.440 nan 8.240 nan 0.000 0.479 22 E N 0.895 120.972 120.200 -0.205 0.000 2.479 22 E HA 0.270 4.619 4.350 -0.002 0.000 0.193 22 E C 1.566 177.785 176.600 -0.636 0.000 1.049 22 E CA 0.513 56.662 56.400 -0.419 0.000 0.870 22 E CB 0.149 29.496 29.700 -0.589 0.000 0.944 22 E HN 0.754 nan 8.360 nan 0.000 0.492 23 G N 1.149 109.683 108.800 -0.443 0.000 2.157 23 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.239 23 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.239 23 G C -0.101 174.549 174.900 -0.417 0.000 0.982 23 G CA -0.157 44.708 45.100 -0.392 0.000 0.650 23 G HN 0.302 nan 8.290 nan 0.000 0.527 24 Y N -0.439 119.743 120.300 -0.197 0.000 2.310 24 Y HA 0.563 5.112 4.550 -0.002 0.000 0.326 24 Y C 0.975 176.716 175.900 -0.263 0.000 1.151 24 Y CA -1.364 56.594 58.100 -0.236 0.000 1.195 24 Y CB 0.771 39.158 38.460 -0.122 0.000 1.210 24 Y HN 0.162 nan 8.280 nan 0.000 0.483 25 Y N 1.895 122.236 120.300 0.069 0.000 2.544 25 Y HA 0.142 4.691 4.550 -0.002 0.000 0.330 25 Y C 0.456 176.271 175.900 -0.142 0.000 1.136 25 Y CA 0.289 58.353 58.100 -0.060 0.000 1.417 25 Y CB 0.443 38.889 38.460 -0.022 0.000 1.229 25 Y HN 0.554 nan 8.280 nan 0.000 0.532 26 T N 4.647 119.102 114.554 -0.165 0.000 2.841 26 T HA 0.677 5.026 4.350 -0.002 0.000 0.296 26 T C -1.254 173.228 174.700 -0.364 0.000 1.166 26 T CA -0.748 61.148 62.100 -0.339 0.000 1.007 26 T CB 2.152 70.636 68.868 -0.639 0.000 1.253 26 T HN 0.534 nan 8.240 nan 0.000 0.511 27 I N -0.573 119.962 120.570 -0.059 0.000 3.066 27 I HA 0.549 4.718 4.170 -0.002 0.000 0.307 27 I C 0.584 176.875 176.117 0.291 0.000 1.366 27 I CA 0.282 61.689 61.300 0.179 0.000 0.972 27 I CB 1.647 39.732 38.000 0.142 0.000 1.307 27 I HN 0.923 nan 8.210 nan 0.000 0.470 28 G N 4.507 113.475 108.800 0.280 0.000 2.561 28 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.289 28 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.289 28 G C -0.109 174.886 174.900 0.159 0.000 1.169 28 G CA 0.362 45.570 45.100 0.180 0.000 0.980 28 G HN 0.724 nan 8.290 nan 0.000 0.550 29 I N 2.633 123.243 120.570 0.066 0.000 2.318 29 I HA 0.479 4.648 4.170 -0.002 0.000 0.285 29 I C 1.396 177.595 176.117 0.136 0.000 1.127 29 I CA 0.712 61.957 61.300 -0.092 0.000 1.243 29 I CB 0.239 37.853 38.000 -0.644 0.000 1.498 29 I HN 1.787 nan 8.210 nan 0.000 0.535 30 G N 2.920 111.887 108.800 0.278 0.000 2.198 30 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.260 30 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.260 30 G C 0.156 175.197 174.900 0.234 0.000 1.025 30 G CA 0.052 45.358 45.100 0.345 0.000 0.769 30 G HN 0.764 nan 8.290 nan 0.000 0.507 31 H N -0.322 118.828 119.070 0.133 0.000 2.969 31 H HA 0.521 5.076 4.556 -0.002 0.000 0.269 31 H C 0.732 176.054 175.328 -0.010 0.000 1.223 31 H CA -0.800 55.278 56.048 0.050 0.000 1.400 31 H CB 0.274 30.084 29.762 0.081 0.000 1.500 31 H HN 0.390 nan 8.280 nan 0.000 0.486 32 L N 5.447 126.412 121.223 -0.430 0.000 2.499 32 L HA 0.043 4.381 4.340 -0.002 0.000 0.273 32 L C -0.147 176.545 176.870 -0.296 0.000 1.195 32 L CA 0.509 55.176 54.840 -0.288 0.000 0.882 32 L CB 0.290 42.210 42.059 -0.232 0.000 1.133 32 L HN 0.842 nan 8.230 nan 0.000 0.483 33 L N 3.021 124.190 121.223 -0.090 0.000 2.262 33 L HA 0.258 4.597 4.340 -0.002 0.000 0.197 33 L C 0.846 177.702 176.870 -0.024 0.000 1.073 33 L CA 0.730 55.568 54.840 -0.004 0.000 0.800 33 L CB -0.026 42.072 42.059 0.064 0.000 0.987 33 L HN 0.789 nan 8.230 nan 0.000 0.470 34 T N -1.960 112.590 114.554 -0.006 0.000 2.840 34 T HA 0.223 4.571 4.350 -0.002 0.000 0.317 34 T C -0.252 174.396 174.700 -0.088 0.000 1.401 34 T CA -0.637 61.443 62.100 -0.034 0.000 1.028 34 T CB 1.702 70.588 68.868 0.031 0.000 1.317 34 T HN -0.024 nan 8.240 nan 0.000 0.495 35 K N 0.956 121.227 120.400 -0.215 0.000 2.379 35 K HA 0.163 4.482 4.320 -0.002 0.000 0.194 35 K C 0.990 177.567 176.600 -0.038 0.000 1.031 35 K CA 0.014 56.056 56.287 -0.409 0.000 1.037 35 K CB 0.247 32.373 32.500 -0.623 0.000 0.824 35 K HN 0.522 nan 8.250 nan 0.000 0.516 36 S N 2.145 117.859 115.700 0.023 0.000 2.549 36 S HA 0.052 4.521 4.470 -0.002 0.000 0.286 36 S C -1.760 172.947 174.600 0.179 0.000 1.314 36 S CA -1.230 57.023 58.200 0.088 0.000 1.062 36 S CB 0.722 63.963 63.200 0.069 0.000 0.865 36 S HN -0.062 nan 8.310 nan 0.000 0.498 37 P HA 0.043 nan 4.420 nan 0.000 0.230 37 P C 0.193 177.663 177.300 0.283 0.000 1.158 37 P CA 0.402 63.598 63.100 0.160 0.000 0.769 37 P CB -0.035 31.723 31.700 0.095 0.000 0.807 38 S N 0.197 116.039 115.700 0.237 0.000 2.465 38 S HA 0.165 4.633 4.470 -0.002 0.000 0.279 38 S C 1.041 175.678 174.600 0.062 0.000 1.201 38 S CA -0.680 57.616 58.200 0.161 0.000 1.053 38 S CB -0.007 63.236 63.200 0.071 0.000 0.953 38 S HN -0.137 nan 8.310 nan 0.000 0.488 39 L N 5.936 127.118 121.223 -0.068 0.000 2.275 39 L HA 0.058 4.397 4.340 -0.002 0.000 0.215 39 L C 1.735 178.447 176.870 -0.263 0.000 1.119 39 L CA 1.706 56.288 54.840 -0.431 0.000 0.790 39 L CB -0.622 41.263 42.059 -0.289 0.000 0.919 39 L HN 0.639 nan 8.230 nan 0.000 0.443 40 N N -0.190 118.439 118.700 -0.117 0.000 2.300 40 N HA -0.015 4.724 4.740 -0.002 0.000 0.179 40 N C 1.826 177.294 175.510 -0.070 0.000 1.016 40 N CA 1.205 54.207 53.050 -0.080 0.000 0.876 40 N CB -0.161 38.303 38.487 -0.038 0.000 0.979 40 N HN 0.476 nan 8.380 nan 0.000 0.432 41 A N 1.037 123.825 122.820 -0.053 0.000 1.930 41 A HA 0.043 4.362 4.320 -0.002 0.000 0.217 41 A C 2.352 179.907 177.584 -0.049 0.000 1.175 41 A CA 1.754 53.774 52.037 -0.028 0.000 0.627 41 A CB -0.685 18.321 19.000 0.010 0.000 0.815 41 A HN 0.289 nan 8.150 nan 0.000 0.443 42 A N -0.022 122.728 122.820 -0.117 0.000 1.877 42 A HA -0.175 4.144 4.320 -0.002 0.000 0.216 42 A C 2.108 179.627 177.584 -0.108 0.000 1.186 42 A CA 1.904 53.855 52.037 -0.143 0.000 0.620 42 A CB -0.482 18.282 19.000 -0.394 0.000 0.822 42 A HN 0.521 nan 8.150 nan 0.000 0.443 43 K N -0.380 119.942 120.400 -0.131 0.000 2.103 43 K HA -0.126 4.193 4.320 -0.002 0.000 0.207 43 K C 2.457 179.031 176.600 -0.044 0.000 1.048 43 K CA 1.432 57.671 56.287 -0.080 0.000 0.930 43 K CB -0.212 32.239 32.500 -0.082 0.000 0.716 43 K HN 0.471 nan 8.250 nan 0.000 0.444 44 S N 0.802 116.478 115.700 -0.040 0.000 2.368 44 S HA -0.150 4.319 4.470 -0.002 0.000 0.224 44 S C 1.797 176.391 174.600 -0.010 0.000 1.029 44 S CA 1.120 59.307 58.200 -0.022 0.000 0.988 44 S CB -0.092 63.097 63.200 -0.019 0.000 0.838 44 S HN 0.189 nan 8.310 nan 0.000 0.462 45 E N 0.930 121.126 120.200 -0.008 0.000 2.077 45 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 45 E C 2.098 178.712 176.600 0.023 0.000 0.989 45 E CA 1.016 57.423 56.400 0.012 0.000 0.800 45 E CB -0.676 29.036 29.700 0.021 0.000 0.746 45 E HN 0.507 nan 8.360 nan 0.000 0.452 46 L N 1.896 123.128 121.223 0.014 0.000 2.017 46 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 46 L C 1.583 178.454 176.870 0.001 0.000 1.073 46 L CA 1.948 56.796 54.840 0.014 0.000 0.745 46 L CB -0.485 41.578 42.059 0.007 0.000 0.894 46 L HN -0.091 nan 8.230 nan 0.000 0.432 47 D N -0.271 120.127 120.400 -0.004 0.000 2.123 47 D HA -0.238 4.401 4.640 -0.002 0.000 0.196 47 D C 2.110 178.409 176.300 -0.003 0.000 0.992 47 D CA 1.513 55.510 54.000 -0.005 0.000 0.833 47 D CB -0.135 40.660 40.800 -0.008 0.000 0.954 47 D HN 0.448 nan 8.370 nan 0.000 0.455 48 K N 0.658 121.059 120.400 0.001 0.000 2.057 48 K HA -0.068 4.251 4.320 -0.002 0.000 0.207 48 K C 1.965 178.567 176.600 0.004 0.000 1.049 48 K CA 1.278 57.567 56.287 0.003 0.000 0.931 48 K CB -0.016 32.488 32.500 0.007 0.000 0.714 48 K HN 0.027 nan 8.250 nan 0.000 0.440 49 A N 1.025 123.849 122.820 0.007 0.000 1.968 49 A HA -0.058 4.261 4.320 -0.002 0.000 0.217 49 A C 1.940 179.508 177.584 -0.026 0.000 1.169 49 A CA 0.992 53.026 52.037 -0.005 0.000 0.638 49 A CB -0.234 18.765 19.000 -0.002 0.000 0.812 49 A HN 0.296 nan 8.150 nan 0.000 0.446 50 I N -1.763 118.793 120.570 -0.022 0.000 2.703 50 I HA 0.114 4.283 4.170 -0.002 0.000 0.259 50 I C 1.904 178.014 176.117 -0.011 0.000 1.151 50 I CA 1.505 62.792 61.300 -0.021 0.000 1.470 50 I CB -1.282 36.708 38.000 -0.017 0.000 1.112 50 I HN 0.516 nan 8.210 nan 0.000 0.437 51 G N 2.295 111.090 108.800 -0.008 0.000 2.144 51 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.218 51 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.218 51 G C 0.441 175.339 174.900 -0.004 0.000 0.988 51 G CA 0.320 45.417 45.100 -0.005 0.000 0.659 51 G HN 0.559 nan 8.290 nan 0.000 0.522 52 R N -1.341 119.157 120.500 -0.005 0.000 2.781 52 R HA 0.582 4.921 4.340 -0.002 0.000 0.269 52 R C -1.330 174.967 176.300 -0.004 0.000 1.025 52 R CA -0.962 55.135 56.100 -0.004 0.000 0.914 52 R CB 0.365 30.664 30.300 -0.003 0.000 1.236 52 R HN -0.018 nan 8.270 nan 0.000 0.465 53 N N 0.375 119.072 118.700 -0.004 0.000 2.415 53 N HA 0.187 4.925 4.740 -0.002 0.000 0.250 53 N C -0.183 175.324 175.510 -0.004 0.000 1.127 53 N CA -0.245 52.802 53.050 -0.005 0.000 0.945 53 N CB 0.617 39.101 38.487 -0.005 0.000 1.196 53 N HN 0.522 nan 8.380 nan 0.000 0.499 54 C N 1.395 120.692 119.300 -0.005 0.000 2.590 54 C HA 0.228 4.687 4.460 -0.002 0.000 0.272 54 C C 1.063 176.051 174.990 -0.003 0.000 1.338 54 C CA -0.391 58.626 59.018 -0.002 0.000 1.746 54 C CB -1.498 26.242 27.740 -0.001 0.000 2.020 54 C HN 0.909 nan 8.230 nan 0.000 0.531 55 N N 0.254 118.949 118.700 -0.008 0.000 2.725 55 N HA -0.136 4.603 4.740 -0.002 0.000 0.251 55 N C 0.754 176.258 175.510 -0.009 0.000 1.031 55 N CA 1.288 54.331 53.050 -0.011 0.000 0.720 55 N CB -1.269 37.214 38.487 -0.007 0.000 0.930 55 N HN 0.856 nan 8.380 nan 0.000 0.543 56 G N -2.346 106.446 108.800 -0.013 0.000 2.166 56 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.260 56 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.260 56 G C -0.046 174.864 174.900 0.017 0.000 0.986 56 G CA 0.555 45.651 45.100 -0.007 0.000 0.683 56 G HN 0.912 nan 8.290 nan 0.000 0.527 57 V N 1.319 121.243 119.914 0.017 0.000 2.709 57 V HA 0.794 4.912 4.120 -0.002 0.000 0.308 57 V C 0.396 176.504 176.094 0.023 0.000 1.062 57 V CA -0.436 61.880 62.300 0.027 0.000 0.901 57 V CB 2.031 33.867 31.823 0.022 0.000 1.003 57 V HN 0.721 nan 8.190 nan 0.000 0.425 58 I N 0.628 121.216 120.570 0.030 0.000 3.145 58 I HA 0.883 5.052 4.170 -0.002 0.000 0.313 58 I C 0.202 176.333 176.117 0.024 0.000 1.122 58 I CA -0.645 60.670 61.300 0.024 0.000 0.987 58 I CB 2.523 40.538 38.000 0.025 0.000 1.236 58 I HN 0.664 nan 8.210 nan 0.000 0.453 59 T N -1.080 113.485 114.554 0.019 0.000 2.862 59 T HA 0.304 4.653 4.350 -0.002 0.000 0.276 59 T C 0.759 175.473 174.700 0.023 0.000 0.974 59 T CA -0.445 61.666 62.100 0.018 0.000 0.966 59 T CB 1.731 70.606 68.868 0.012 0.000 1.072 59 T HN 0.896 nan 8.240 nan 0.000 0.538 60 K N 0.010 120.423 120.400 0.020 0.000 2.057 60 K HA -0.146 4.173 4.320 -0.002 0.000 0.207 60 K C 1.482 178.101 176.600 0.031 0.000 1.049 60 K CA 1.722 58.024 56.287 0.025 0.000 0.931 60 K CB -0.379 32.132 32.500 0.018 0.000 0.714 60 K HN 0.622 nan 8.250 nan 0.000 0.440 61 D N 0.725 121.138 120.400 0.022 0.000 2.117 61 D HA -0.146 4.493 4.640 -0.002 0.000 0.197 61 D C 1.622 177.939 176.300 0.029 0.000 0.987 61 D CA 1.305 55.318 54.000 0.021 0.000 0.829 61 D CB 0.028 40.834 40.800 0.011 0.000 0.961 61 D HN 0.338 nan 8.370 nan 0.000 0.460 62 E N 0.153 120.367 120.200 0.023 0.000 2.110 62 E HA -0.121 4.228 4.350 -0.002 0.000 0.193 62 E C 2.065 178.684 176.600 0.032 0.000 0.988 62 E CA 0.988 57.399 56.400 0.019 0.000 0.804 62 E CB -0.075 29.630 29.700 0.009 0.000 0.745 62 E HN 0.234 nan 8.360 nan 0.000 0.458 63 A N 1.256 124.105 122.820 0.048 0.000 1.930 63 A HA -0.221 4.098 4.320 -0.002 0.000 0.217 63 A C 1.877 179.541 177.584 0.133 0.000 1.175 63 A CA 1.358 53.438 52.037 0.073 0.000 0.627 63 A CB -0.305 18.735 19.000 0.065 0.000 0.815 63 A HN 0.150 nan 8.150 nan 0.000 0.443 64 E N -0.617 119.662 120.200 0.132 0.000 2.152 64 E HA -0.150 4.199 4.350 -0.002 0.000 0.192 64 E C 2.016 178.723 176.600 0.179 0.000 0.983 64 E CA 1.117 57.637 56.400 0.200 0.000 0.818 64 E CB -0.058 29.714 29.700 0.121 0.000 0.758 64 E HN 0.674 nan 8.360 nan 0.000 0.467 65 K N 1.103 121.564 120.400 0.102 0.000 2.057 65 K HA -0.114 4.205 4.320 -0.002 0.000 0.206 65 K C 2.060 178.719 176.600 0.098 0.000 1.050 65 K CA 0.799 57.129 56.287 0.072 0.000 0.935 65 K CB 0.011 32.530 32.500 0.032 0.000 0.715 65 K HN 0.055 nan 8.250 nan 0.000 0.439 66 L N 0.257 121.528 121.223 0.080 0.000 2.083 66 L HA -0.172 4.166 4.340 -0.002 0.000 0.209 66 L C 2.407 179.444 176.870 0.278 0.000 1.083 66 L CA 1.404 56.274 54.840 0.049 0.000 0.752 66 L CB -0.494 41.465 42.059 -0.166 0.000 0.899 66 L HN 0.267 nan 8.230 nan 0.000 0.433 67 F N 1.010 121.065 119.950 0.174 0.000 2.102 67 F HA -0.267 4.259 4.527 -0.002 0.000 0.298 67 F C 2.511 178.512 175.800 0.336 0.000 1.105 67 F CA 1.129 59.307 58.000 0.297 0.000 1.239 67 F CB -0.006 39.153 39.000 0.265 0.000 0.991 67 F HN 0.179 nan 8.300 nan 0.000 0.474 68 N N 0.735 119.600 118.700 0.275 0.000 2.094 68 N HA -0.236 4.502 4.740 -0.002 0.000 0.191 68 N C 1.654 177.268 175.510 0.172 0.000 1.023 68 N CA 1.723 54.880 53.050 0.178 0.000 0.857 68 N CB -0.673 37.853 38.487 0.066 0.000 1.013 68 N HN 0.532 nan 8.380 nan 0.000 0.426 69 Q N 0.369 120.267 119.800 0.164 0.000 2.050 69 Q HA -0.119 4.220 4.340 -0.002 0.000 0.202 69 Q C 1.224 177.318 176.000 0.158 0.000 0.980 69 Q CA 1.183 57.065 55.803 0.131 0.000 0.840 69 Q CB -0.057 28.742 28.738 0.102 0.000 0.898 69 Q HN 0.336 nan 8.270 nan 0.000 0.424 70 D N -0.029 120.520 120.400 0.249 0.000 2.117 70 D HA -0.124 4.515 4.640 -0.002 0.000 0.197 70 D C 1.982 178.449 176.300 0.278 0.000 0.987 70 D CA 0.935 55.093 54.000 0.263 0.000 0.829 70 D CB -0.157 40.876 40.800 0.389 0.000 0.961 70 D HN 0.043 nan 8.370 nan 0.000 0.460 71 V N 0.906 120.985 119.914 0.276 0.000 2.358 71 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 71 V C 2.106 178.222 176.094 0.037 0.000 1.047 71 V CA 1.806 64.153 62.300 0.077 0.000 1.035 71 V CB -0.450 31.146 31.823 -0.378 0.000 0.658 71 V HN 0.095 nan 8.190 nan 0.000 0.452 72 D N 0.357 120.796 120.400 0.064 0.000 2.097 72 D HA -0.158 4.481 4.640 -0.002 0.000 0.195 72 D C 2.131 178.448 176.300 0.028 0.000 0.989 72 D CA 1.609 55.636 54.000 0.045 0.000 0.827 72 D CB -0.176 40.660 40.800 0.060 0.000 0.966 72 D HN 0.357 nan 8.370 nan 0.000 0.456 73 A N 0.368 123.214 122.820 0.045 0.000 1.933 73 A HA 0.010 4.329 4.320 -0.002 0.000 0.218 73 A C 2.351 179.938 177.584 0.005 0.000 1.175 73 A CA 2.246 54.295 52.037 0.021 0.000 0.628 73 A CB -1.031 17.983 19.000 0.024 0.000 0.814 73 A HN 0.331 nan 8.150 nan 0.000 0.444 74 A N -0.590 122.247 122.820 0.029 0.000 1.877 74 A HA 0.009 4.328 4.320 -0.002 0.000 0.216 74 A C 2.234 179.802 177.584 -0.027 0.000 1.186 74 A CA 1.769 53.820 52.037 0.024 0.000 0.620 74 A CB -0.952 18.115 19.000 0.112 0.000 0.822 74 A HN 0.388 nan 8.150 nan 0.000 0.443 75 V N -0.112 119.776 119.914 -0.043 0.000 2.295 75 V HA -0.260 3.859 4.120 -0.002 0.000 0.246 75 V C 2.647 178.653 176.094 -0.147 0.000 1.049 75 V CA 2.286 64.513 62.300 -0.123 0.000 1.024 75 V CB -0.798 30.969 31.823 -0.093 0.000 0.648 75 V HN 0.511 nan 8.190 nan 0.000 0.447 76 R N -0.058 120.393 120.500 -0.082 0.000 2.092 76 R HA -0.086 4.252 4.340 -0.002 0.000 0.231 76 R C 2.462 178.716 176.300 -0.076 0.000 1.119 76 R CA 1.332 57.388 56.100 -0.073 0.000 0.970 76 R CB -0.762 29.515 30.300 -0.038 0.000 0.864 76 R HN 0.604 nan 8.270 nan 0.000 0.440 77 G N 1.051 109.814 108.800 -0.063 0.000 2.418 77 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.217 77 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.217 77 G C 1.413 176.270 174.900 -0.071 0.000 1.158 77 G CA 0.632 45.700 45.100 -0.054 0.000 0.771 77 G HN 0.174 nan 8.290 nan 0.000 0.545 78 I N 0.421 120.926 120.570 -0.109 0.000 2.179 78 I HA -0.141 4.027 4.170 -0.002 0.000 0.242 78 I C 2.594 178.625 176.117 -0.145 0.000 1.088 78 I CA 0.800 62.019 61.300 -0.135 0.000 1.357 78 I CB -0.139 37.724 38.000 -0.228 0.000 1.051 78 I HN 0.117 nan 8.210 nan 0.000 0.409 79 L N -0.185 120.927 121.223 -0.185 0.000 2.275 79 L HA -0.127 4.212 4.340 -0.002 0.000 0.215 79 L C 2.485 179.313 176.870 -0.070 0.000 1.119 79 L CA 0.967 55.723 54.840 -0.140 0.000 0.790 79 L CB -0.456 41.513 42.059 -0.151 0.000 0.919 79 L HN 0.184 nan 8.230 nan 0.000 0.443 80 R N -0.567 119.898 120.500 -0.060 0.000 2.254 80 R HA 0.043 4.382 4.340 -0.002 0.000 0.195 80 R C 0.744 177.028 176.300 -0.026 0.000 0.957 80 R CA -0.125 55.954 56.100 -0.036 0.000 1.024 80 R CB 0.147 30.427 30.300 -0.032 0.000 0.952 80 R HN 0.202 nan 8.270 nan 0.000 0.484 81 N N 0.752 119.435 118.700 -0.029 0.000 2.430 81 N HA 0.047 4.786 4.740 -0.002 0.000 0.265 81 N C 0.453 175.959 175.510 -0.006 0.000 1.100 81 N CA 0.145 53.185 53.050 -0.016 0.000 0.961 81 N CB 1.722 40.199 38.487 -0.017 0.000 1.075 81 N HN 0.047 nan 8.380 nan 0.000 0.478 82 A N 4.509 127.328 122.820 -0.002 0.000 1.978 82 A HA -0.142 4.177 4.320 -0.002 0.000 0.220 82 A C 1.901 179.490 177.584 0.009 0.000 1.170 82 A CA 1.476 53.515 52.037 0.003 0.000 0.636 82 A CB -0.053 18.948 19.000 0.002 0.000 0.810 82 A HN 0.743 nan 8.150 nan 0.000 0.448 83 K N -0.779 119.627 120.400 0.010 0.000 2.262 83 K HA 0.268 4.587 4.320 -0.002 0.000 0.200 83 K C 1.592 178.205 176.600 0.022 0.000 1.049 83 K CA 0.563 56.859 56.287 0.015 0.000 0.979 83 K CB -0.045 32.464 32.500 0.015 0.000 0.773 83 K HN 0.467 nan 8.250 nan 0.000 0.474 84 L N 0.128 121.364 121.223 0.022 0.000 2.253 84 L HA 0.082 4.421 4.340 -0.002 0.000 0.205 84 L C 2.290 179.200 176.870 0.066 0.000 1.078 84 L CA 0.497 55.360 54.840 0.039 0.000 0.805 84 L CB -0.232 41.841 42.059 0.024 0.000 0.963 84 L HN 0.058 nan 8.230 nan 0.000 0.459 85 K N 1.054 121.478 120.400 0.040 0.000 2.020 85 K HA -0.180 4.139 4.320 -0.002 0.000 0.212 85 K C -0.553 176.109 176.600 0.103 0.000 1.050 85 K CA 1.890 58.212 56.287 0.058 0.000 0.929 85 K CB -0.812 31.700 32.500 0.020 0.000 0.714 85 K HN 0.151 nan 8.250 nan 0.000 0.443 86 P HA -0.129 nan 4.420 nan 0.000 0.218 86 P C 1.469 178.815 177.300 0.077 0.000 1.148 86 P CA 1.038 64.177 63.100 0.064 0.000 0.822 86 P CB -0.017 31.705 31.700 0.036 0.000 0.784 87 V N -1.066 118.898 119.914 0.083 0.000 2.307 87 V HA -0.250 3.868 4.120 -0.002 0.000 0.245 87 V C 2.515 178.681 176.094 0.120 0.000 1.045 87 V CA 1.657 64.004 62.300 0.079 0.000 1.024 87 V CB -1.513 30.346 31.823 0.059 0.000 0.651 87 V HN -0.028 nan 8.190 nan 0.000 0.449 88 Y N 1.481 121.803 120.300 0.036 0.000 2.114 88 Y HA -0.305 4.243 4.550 -0.003 0.000 0.282 88 Y C 2.467 178.393 175.900 0.044 0.000 1.165 88 Y CA 2.221 60.348 58.100 0.045 0.000 1.148 88 Y CB -0.303 38.177 38.460 0.033 0.000 0.972 88 Y HN 0.319 nan 8.280 nan 0.000 0.504 89 D N -0.825 119.709 120.400 0.223 0.000 2.182 89 D HA -0.175 4.463 4.640 -0.002 0.000 0.201 89 D C 2.348 178.677 176.300 0.048 0.000 0.986 89 D CA 1.670 55.749 54.000 0.131 0.000 0.847 89 D CB -0.454 40.415 40.800 0.114 0.000 0.942 89 D HN 0.507 nan 8.370 nan 0.000 0.467 90 S N -0.594 115.133 115.700 0.045 0.000 2.496 90 S HA 0.021 4.489 4.470 -0.002 0.000 0.224 90 S C 1.097 175.725 174.600 0.045 0.000 0.996 90 S CA -0.110 58.114 58.200 0.040 0.000 0.927 90 S CB -0.075 63.150 63.200 0.042 0.000 0.774 90 S HN 0.092 nan 8.310 nan 0.000 0.524 91 L N 2.970 124.195 121.223 0.003 0.000 2.421 91 L HA 0.355 4.693 4.340 -0.002 0.000 0.263 91 L C 0.597 177.425 176.870 -0.070 0.000 1.122 91 L CA -0.866 53.976 54.840 0.003 0.000 0.804 91 L CB 0.514 42.545 42.059 -0.046 0.000 1.150 91 L HN 0.407 nan 8.230 nan 0.000 0.457 92 D N 1.018 121.380 120.400 -0.064 0.000 2.398 92 D HA 0.107 4.746 4.640 -0.002 0.000 0.247 92 D C 0.780 176.984 176.300 -0.159 0.000 1.227 92 D CA -0.116 53.825 54.000 -0.097 0.000 0.980 92 D CB 1.291 42.030 40.800 -0.102 0.000 1.106 92 D HN 0.566 nan 8.370 nan 0.000 0.493 93 A N 0.641 123.382 122.820 -0.131 0.000 1.873 93 A HA -0.166 4.152 4.320 -0.002 0.000 0.218 93 A C 2.420 179.897 177.584 -0.180 0.000 1.193 93 A CA 2.139 54.102 52.037 -0.123 0.000 0.629 93 A CB -1.114 17.863 19.000 -0.038 0.000 0.826 93 A HN 0.454 nan 8.150 nan 0.000 0.447 94 V N -0.049 119.698 119.914 -0.278 0.000 2.295 94 V HA -0.278 3.841 4.120 -0.002 0.000 0.246 94 V C 2.613 178.395 176.094 -0.519 0.000 1.049 94 V CA 2.286 64.254 62.300 -0.553 0.000 1.024 94 V CB -0.887 30.453 31.823 -0.806 0.000 0.648 94 V HN 0.526 nan 8.190 nan 0.000 0.447 95 R N -0.324 119.952 120.500 -0.375 0.000 2.115 95 R HA -0.096 4.243 4.340 -0.002 0.000 0.230 95 R C 2.522 178.740 176.300 -0.137 0.000 1.111 95 R CA 1.137 57.092 56.100 -0.241 0.000 0.976 95 R CB -0.325 29.907 30.300 -0.113 0.000 0.870 95 R HN 0.484 nan 8.270 nan 0.000 0.445 96 R N -0.055 120.319 120.500 -0.210 0.000 2.096 96 R HA -0.117 4.222 4.340 -0.002 0.000 0.235 96 R C 2.378 178.637 176.300 -0.068 0.000 1.127 96 R CA 1.549 57.493 56.100 -0.259 0.000 0.968 96 R CB -0.402 29.555 30.300 -0.572 0.000 0.861 96 R HN 0.256 nan 8.270 nan 0.000 0.440 97 C N 0.017 119.248 119.300 -0.115 0.000 2.425 97 C HA -0.071 4.387 4.460 -0.002 0.000 0.277 97 C C 2.896 177.815 174.990 -0.120 0.000 1.280 97 C CA 0.654 59.638 59.018 -0.058 0.000 1.744 97 C CB -1.006 26.748 27.740 0.023 0.000 1.989 97 C HN 0.590 nan 8.230 nan 0.000 0.491 98 A N 0.127 122.762 122.820 -0.309 0.000 1.908 98 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 98 A C 2.046 179.508 177.584 -0.202 0.000 1.181 98 A CA 1.704 53.419 52.037 -0.537 0.000 0.627 98 A CB -0.602 17.461 19.000 -1.561 0.000 0.818 98 A HN 0.496 nan 8.150 nan 0.000 0.445 99 L N -0.197 121.088 121.223 0.103 0.000 2.056 99 L HA -0.046 4.293 4.340 -0.002 0.000 0.207 99 L C 2.243 179.202 176.870 0.148 0.000 1.078 99 L CA 1.539 56.545 54.840 0.277 0.000 0.749 99 L CB -0.338 41.923 42.059 0.337 0.000 0.901 99 L HN 0.439 nan 8.230 nan 0.000 0.433 100 I N -0.514 120.138 120.570 0.136 0.000 2.286 100 I HA -0.290 3.879 4.170 -0.002 0.000 0.248 100 I C 2.333 178.505 176.117 0.091 0.000 1.115 100 I CA 1.173 62.538 61.300 0.108 0.000 1.392 100 I CB -0.573 37.478 38.000 0.085 0.000 1.065 100 I HN 0.425 nan 8.210 nan 0.000 0.418 101 N N 1.454 120.181 118.700 0.045 0.000 2.069 101 N HA -0.205 4.534 4.740 -0.002 0.000 0.191 101 N C 1.963 177.545 175.510 0.119 0.000 1.031 101 N CA 1.811 54.900 53.050 0.065 0.000 0.852 101 N CB -0.106 38.402 38.487 0.034 0.000 1.018 101 N HN 0.277 nan 8.380 nan 0.000 0.423 102 M N -0.027 119.593 119.600 0.034 0.000 2.080 102 M HA -0.149 4.330 4.480 -0.002 0.000 0.260 102 M C 2.273 178.531 176.300 -0.069 0.000 1.068 102 M CA 1.217 56.449 55.300 -0.113 0.000 1.109 102 M CB -0.286 32.143 32.600 -0.285 0.000 1.342 102 M HN -0.053 nan 8.290 nan 0.000 0.405 103 V N -0.083 119.830 119.914 -0.001 0.000 2.343 103 V HA -0.276 3.843 4.120 -0.002 0.000 0.247 103 V C 2.117 178.254 176.094 0.072 0.000 1.051 103 V CA 1.878 64.186 62.300 0.013 0.000 1.036 103 V CB -0.774 31.064 31.823 0.025 0.000 0.654 103 V HN 0.371 nan 8.190 nan 0.000 0.451 104 F N 0.643 120.591 119.950 -0.002 0.000 2.095 104 F HA -0.274 4.252 4.527 -0.002 0.000 0.298 104 F C 2.606 178.431 175.800 0.042 0.000 1.104 104 F CA 2.499 60.520 58.000 0.034 0.000 1.232 104 F CB -0.217 38.824 39.000 0.069 0.000 0.987 104 F HN 0.138 nan 8.300 nan 0.000 0.475 105 Q N -0.261 119.716 119.800 0.295 0.000 2.049 105 Q HA -0.150 4.189 4.340 -0.002 0.000 0.198 105 Q C 1.666 177.711 176.000 0.076 0.000 0.971 105 Q CA 1.865 57.794 55.803 0.211 0.000 0.833 105 Q CB -0.026 28.872 28.738 0.268 0.000 0.896 105 Q HN 0.509 nan 8.270 nan 0.000 0.434 106 M N -0.624 118.980 119.600 0.007 0.000 2.313 106 M HA 0.324 4.803 4.480 -0.002 0.000 0.273 106 M C 0.331 176.616 176.300 -0.025 0.000 1.049 106 M CA 0.303 55.598 55.300 -0.009 0.000 1.004 106 M CB 1.761 34.331 32.600 -0.050 0.000 1.461 106 M HN 0.240 nan 8.290 nan 0.000 0.514 107 G N 1.701 110.476 108.800 -0.042 0.000 2.755 107 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.686 107 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.686 107 G C 0.090 174.970 174.900 -0.033 0.000 1.427 107 G CA -0.004 45.070 45.100 -0.044 0.000 0.873 107 G HN 0.515 nan 8.290 nan 0.000 0.580 108 E N -0.380 119.804 120.200 -0.028 0.000 2.058 108 E HA -0.183 4.166 4.350 -0.002 0.000 0.194 108 E C 2.537 179.135 176.600 -0.005 0.000 0.997 108 E CA 2.273 58.661 56.400 -0.020 0.000 0.801 108 E CB -0.231 29.456 29.700 -0.022 0.000 0.746 108 E HN 0.657 nan 8.360 nan 0.000 0.450 109 T N -0.175 114.379 114.554 -0.000 0.000 2.746 109 T HA -0.122 4.227 4.350 -0.002 0.000 0.267 109 T C 1.726 176.451 174.700 0.041 0.000 1.039 109 T CA 1.175 63.284 62.100 0.015 0.000 1.142 109 T CB -0.685 68.188 68.868 0.009 0.000 0.866 109 T HN 0.416 nan 8.240 nan 0.000 0.444 110 G N 1.291 110.116 108.800 0.041 0.000 2.433 110 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.216 110 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.216 110 G C 1.714 176.708 174.900 0.157 0.000 1.186 110 G CA 0.981 46.137 45.100 0.093 0.000 0.779 110 G HN 0.437 nan 8.290 nan 0.000 0.543 111 V N 1.704 121.630 119.914 0.021 0.000 2.332 111 V HA -0.144 3.974 4.120 -0.002 0.000 0.248 111 V C 3.293 179.438 176.094 0.085 0.000 1.055 111 V CA 1.944 64.207 62.300 -0.062 0.000 1.038 111 V CB -0.907 30.828 31.823 -0.146 0.000 0.651 111 V HN 0.474 nan 8.190 nan 0.000 0.450 112 A N 0.536 123.398 122.820 0.070 0.000 2.125 112 A HA -0.009 4.309 4.320 -0.002 0.000 0.219 112 A C 2.274 179.923 177.584 0.108 0.000 1.156 112 A CA 1.440 53.520 52.037 0.071 0.000 0.671 112 A CB -0.864 18.159 19.000 0.038 0.000 0.794 112 A HN 0.556 nan 8.150 nan 0.000 0.459 113 G N -1.616 107.282 108.800 0.164 0.000 2.534 113 G HA2 0.017 3.976 3.960 -0.002 0.000 0.217 113 G HA3 0.017 3.976 3.960 -0.002 0.000 0.217 113 G C 0.532 175.486 174.900 0.090 0.000 1.128 113 G CA 0.068 45.235 45.100 0.111 0.000 0.784 113 G HN 0.470 nan 8.290 nan 0.000 0.542 114 F N 2.056 121.989 119.950 -0.028 0.000 2.733 114 F HA 0.196 4.721 4.527 -0.003 0.000 0.344 114 F C 1.966 177.748 175.800 -0.030 0.000 1.179 114 F CA -0.534 57.451 58.000 -0.025 0.000 1.316 114 F CB 0.055 39.029 39.000 -0.045 0.000 1.577 114 F HN -0.063 nan 8.300 nan 0.000 0.591 115 T N -0.281 114.317 114.554 0.073 0.000 2.597 115 T HA -0.341 4.008 4.350 -0.002 0.000 0.267 115 T C 2.014 176.730 174.700 0.026 0.000 1.053 115 T CA 2.171 64.293 62.100 0.037 0.000 1.165 115 T CB -0.253 68.619 68.868 0.006 0.000 0.863 115 T HN 0.449 nan 8.240 nan 0.000 0.427 116 N N 0.545 119.254 118.700 0.015 0.000 2.084 116 N HA -0.085 4.653 4.740 -0.002 0.000 0.190 116 N C 1.964 177.481 175.510 0.012 0.000 1.030 116 N CA 1.738 54.791 53.050 0.004 0.000 0.849 116 N CB -0.412 38.069 38.487 -0.009 0.000 1.012 116 N HN 0.217 nan 8.380 nan 0.000 0.423 117 S N 0.218 115.950 115.700 0.055 0.000 2.374 117 S HA -0.097 4.372 4.470 -0.002 0.000 0.227 117 S C 1.922 176.504 174.600 -0.030 0.000 1.037 117 S CA 1.165 59.391 58.200 0.044 0.000 1.024 117 S CB -0.451 62.836 63.200 0.145 0.000 0.861 117 S HN 0.332 nan 8.310 nan 0.000 0.456 118 L N 0.743 121.963 121.223 -0.005 0.000 2.046 118 L HA -0.087 4.252 4.340 -0.002 0.000 0.208 118 L C 2.740 179.584 176.870 -0.043 0.000 1.077 118 L CA 1.288 56.106 54.840 -0.037 0.000 0.747 118 L CB -0.450 41.609 42.059 -0.001 0.000 0.896 118 L HN 0.232 nan 8.230 nan 0.000 0.432 119 R N -0.189 120.292 120.500 -0.031 0.000 2.083 119 R HA -0.177 4.162 4.340 -0.002 0.000 0.237 119 R C 2.416 178.671 176.300 -0.076 0.000 1.137 119 R CA 1.482 57.555 56.100 -0.044 0.000 0.951 119 R CB -0.026 30.254 30.300 -0.034 0.000 0.851 119 R HN 0.214 nan 8.270 nan 0.000 0.434 120 M N 0.390 119.943 119.600 -0.080 0.000 2.117 120 M HA -0.154 4.325 4.480 -0.002 0.000 0.262 120 M C 2.312 178.505 176.300 -0.180 0.000 1.065 120 M CA 1.435 56.664 55.300 -0.117 0.000 1.114 120 M CB -0.789 31.764 32.600 -0.078 0.000 1.361 120 M HN 0.237 nan 8.290 nan 0.000 0.408 121 L N -0.391 120.754 121.223 -0.130 0.000 2.017 121 L HA -0.246 4.093 4.340 -0.002 0.000 0.208 121 L C 2.649 179.445 176.870 -0.123 0.000 1.073 121 L CA 1.397 56.183 54.840 -0.090 0.000 0.745 121 L CB -0.675 41.334 42.059 -0.084 0.000 0.894 121 L HN 0.382 nan 8.230 nan 0.000 0.432 122 Q N -0.132 119.613 119.800 -0.092 0.000 2.170 122 Q HA -0.239 4.099 4.340 -0.002 0.000 0.203 122 Q C 1.881 177.799 176.000 -0.136 0.000 0.976 122 Q CA 1.398 57.156 55.803 -0.075 0.000 0.858 122 Q CB 0.138 28.849 28.738 -0.044 0.000 0.907 122 Q HN 0.543 nan 8.270 nan 0.000 0.433 123 Q N -0.291 119.392 119.800 -0.194 0.000 2.403 123 Q HA 0.049 4.387 4.340 -0.002 0.000 0.203 123 Q C -0.515 175.252 176.000 -0.388 0.000 0.932 123 Q CA 0.093 55.762 55.803 -0.224 0.000 0.945 123 Q CB 0.518 29.148 28.738 -0.179 0.000 1.045 123 Q HN 0.172 nan 8.270 nan 0.000 0.511 124 K N 0.609 120.616 120.400 -0.655 0.000 3.117 124 K HA -0.196 4.123 4.320 -0.002 0.000 0.269 124 K C -0.758 175.050 176.600 -1.320 0.000 1.098 124 K CA 0.579 56.060 56.287 -1.343 0.000 0.785 124 K CB -1.317 30.711 32.500 -0.787 0.000 1.242 124 K HN 0.292 nan 8.250 nan 0.000 0.491 125 R N 0.188 120.186 120.500 -0.836 0.000 2.937 125 R HA 0.118 4.457 4.340 -0.002 0.000 0.264 125 R C 0.656 176.797 176.300 -0.265 0.000 1.334 125 R CA -0.419 55.406 56.100 -0.459 0.000 1.516 125 R CB -0.092 30.060 30.300 -0.247 0.000 1.187 125 R HN 0.270 nan 8.270 nan 0.000 0.609 126 W N 0.920 122.217 121.300 -0.004 0.000 2.335 126 W HA -0.195 4.465 4.660 -0.001 0.000 0.311 126 W C 1.279 177.812 176.519 0.023 0.000 1.213 126 W CA 0.468 57.820 57.345 0.013 0.000 1.274 126 W CB -0.063 29.413 29.460 0.027 0.000 1.148 126 W HN 0.365 nan 8.180 nan 0.000 0.498 127 D N 0.206 120.733 120.400 0.211 0.000 2.144 127 D HA -0.136 4.503 4.640 -0.002 0.000 0.199 127 D C 2.232 178.579 176.300 0.080 0.000 0.984 127 D CA 1.832 55.909 54.000 0.129 0.000 0.834 127 D CB -0.882 39.972 40.800 0.090 0.000 0.955 127 D HN 0.122 nan 8.370 nan 0.000 0.465 128 A N 0.834 123.678 122.820 0.040 0.000 1.930 128 A HA 0.026 4.345 4.320 -0.002 0.000 0.217 128 A C 2.279 179.880 177.584 0.029 0.000 1.175 128 A CA 1.917 53.963 52.037 0.014 0.000 0.627 128 A CB -0.626 18.360 19.000 -0.023 0.000 0.815 128 A HN 0.221 nan 8.150 nan 0.000 0.443 129 A N -0.063 122.782 122.820 0.042 0.000 1.902 129 A HA 0.178 4.496 4.320 -0.002 0.000 0.217 129 A C 2.477 180.119 177.584 0.097 0.000 1.181 129 A CA 1.972 54.035 52.037 0.044 0.000 0.623 129 A CB -0.935 18.085 19.000 0.034 0.000 0.818 129 A HN 1.008 nan 8.150 nan 0.000 0.443 130 A N -0.235 122.667 122.820 0.138 0.000 1.930 130 A HA 0.199 4.518 4.320 -0.002 0.000 0.217 130 A C 2.447 180.088 177.584 0.095 0.000 1.175 130 A CA 1.938 54.072 52.037 0.162 0.000 0.627 130 A CB -0.856 18.245 19.000 0.169 0.000 0.815 130 A HN 1.015 nan 8.150 nan 0.000 0.443 131 A N -0.439 122.416 122.820 0.058 0.000 1.968 131 A HA 0.297 4.616 4.320 -0.002 0.000 0.217 131 A C 2.401 179.989 177.584 0.007 0.000 1.169 131 A CA 1.681 53.723 52.037 0.009 0.000 0.638 131 A CB -0.715 18.288 19.000 0.006 0.000 0.812 131 A HN 0.914 nan 8.150 nan 0.000 0.446 132 A N -0.153 122.693 122.820 0.043 0.000 1.898 132 A HA 0.301 4.620 4.320 -0.002 0.000 0.214 132 A C 2.433 180.088 177.584 0.119 0.000 1.183 132 A CA 1.577 53.645 52.037 0.051 0.000 0.622 132 A CB -0.869 18.162 19.000 0.052 0.000 0.824 132 A HN 0.956 nan 8.150 nan 0.000 0.444 133 A N -0.100 122.852 122.820 0.220 0.000 2.019 133 A HA 0.210 4.529 4.320 -0.002 0.000 0.219 133 A C 2.329 180.150 177.584 0.395 0.000 1.164 133 A CA 1.739 54.051 52.037 0.459 0.000 0.644 133 A CB -0.753 18.562 19.000 0.525 0.000 0.805 133 A HN 1.009 nan 8.150 nan 0.000 0.449 134 A N -0.298 122.561 122.820 0.065 0.000 2.119 134 A HA -0.004 4.315 4.320 -0.002 0.000 0.217 134 A C 1.289 178.724 177.584 -0.248 0.000 1.153 134 A CA 0.820 52.636 52.037 -0.370 0.000 0.692 134 A CB -0.263 18.285 19.000 -0.752 0.000 0.799 134 A HN 0.467 nan 8.150 nan 0.000 0.458 135 K N 1.736 122.106 120.400 -0.049 0.000 2.502 135 K HA 0.250 4.569 4.320 -0.002 0.000 0.244 135 K C -0.562 176.058 176.600 0.033 0.000 1.249 135 K CA 0.207 56.482 56.287 -0.021 0.000 1.193 135 K CB -0.088 32.393 32.500 -0.031 0.000 1.674 135 K HN 0.493 nan 8.250 nan 0.000 0.302 136 S N -1.227 114.554 115.700 0.135 0.000 2.570 136 S HA 0.298 4.767 4.470 -0.002 0.000 0.270 136 S C 0.573 175.319 174.600 0.244 0.000 1.149 136 S CA -1.183 57.120 58.200 0.172 0.000 0.837 136 S CB 1.985 65.383 63.200 0.330 0.000 1.124 136 S HN 0.456 nan 8.310 nan 0.000 0.465 137 R N -0.233 120.390 120.500 0.206 0.000 2.091 137 R HA -0.135 4.204 4.340 -0.002 0.000 0.238 137 R C 1.878 178.356 176.300 0.298 0.000 1.136 137 R CA 2.093 58.316 56.100 0.204 0.000 0.959 137 R CB -0.512 29.886 30.300 0.163 0.000 0.856 137 R HN 0.795 nan 8.270 nan 0.000 0.437 138 W N 0.707 122.141 121.300 0.223 0.000 2.302 138 W HA -0.326 4.334 4.660 -0.001 0.000 0.320 138 W C 1.895 178.550 176.519 0.227 0.000 1.241 138 W CA 2.053 59.548 57.345 0.249 0.000 1.264 138 W CB -1.017 28.673 29.460 0.384 0.000 1.154 138 W HN 0.221 nan 8.180 nan 0.000 0.483 139 Y N 1.448 121.758 120.300 0.017 0.000 2.200 139 Y HA -0.218 4.331 4.550 -0.002 0.000 0.290 139 Y C 2.138 177.952 175.900 -0.144 0.000 1.137 139 Y CA 2.681 60.627 58.100 -0.256 0.000 1.163 139 Y CB -0.855 37.561 38.460 -0.073 0.000 0.988 139 Y HN 0.013 nan 8.280 nan 0.000 0.518 140 N N -0.624 118.147 118.700 0.118 0.000 2.331 140 N HA -0.153 4.586 4.740 -0.002 0.000 0.180 140 N C 1.587 177.068 175.510 -0.048 0.000 1.019 140 N CA 1.205 54.275 53.050 0.033 0.000 0.881 140 N CB -0.047 38.500 38.487 0.099 0.000 0.972 140 N HN 0.356 nan 8.380 nan 0.000 0.435 141 Q N -0.447 119.338 119.800 -0.025 0.000 2.163 141 Q HA 0.068 4.407 4.340 -0.002 0.000 0.198 141 Q C 0.454 176.402 176.000 -0.087 0.000 0.954 141 Q CA 1.070 56.857 55.803 -0.026 0.000 0.851 141 Q CB 0.013 28.778 28.738 0.044 0.000 0.928 141 Q HN 0.431 nan 8.270 nan 0.000 0.459 142 T N -1.790 112.662 114.554 -0.170 0.000 3.504 142 T HA 0.295 4.644 4.350 -0.002 0.000 0.286 142 T C -2.342 172.125 174.700 -0.389 0.000 1.530 142 T CA -1.549 60.428 62.100 -0.205 0.000 1.652 142 T CB 1.301 70.108 68.868 -0.102 0.000 0.895 142 T HN -0.117 nan 8.240 nan 0.000 0.674 143 P HA -0.091 nan 4.420 nan 0.000 0.215 143 P C 1.288 178.291 177.300 -0.496 0.000 1.153 143 P CA 1.093 63.784 63.100 -0.682 0.000 0.853 143 P CB 0.198 31.532 31.700 -0.610 0.000 0.788 144 N N -0.306 118.213 118.700 -0.303 0.000 2.142 144 N HA -0.134 4.604 4.740 -0.002 0.000 0.186 144 N C 1.979 177.370 175.510 -0.198 0.000 1.023 144 N CA 0.881 53.800 53.050 -0.218 0.000 0.852 144 N CB -0.752 37.644 38.487 -0.151 0.000 0.998 144 N HN 0.161 nan 8.380 nan 0.000 0.424 145 R N 0.973 121.368 120.500 -0.175 0.000 2.070 145 R HA -0.041 4.298 4.340 -0.002 0.000 0.233 145 R C 1.996 178.224 176.300 -0.120 0.000 1.137 145 R CA 1.464 57.512 56.100 -0.087 0.000 0.945 145 R CB -0.320 29.985 30.300 0.007 0.000 0.845 145 R HN 0.165 nan 8.270 nan 0.000 0.430 146 A N 1.532 124.115 122.820 -0.394 0.000 1.892 146 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 146 A C 2.082 179.530 177.584 -0.226 0.000 1.188 146 A CA 1.965 53.574 52.037 -0.714 0.000 0.631 146 A CB -0.439 17.814 19.000 -1.245 0.000 0.822 146 A HN 0.401 nan 8.150 nan 0.000 0.447 147 K N -0.788 119.505 120.400 -0.178 0.000 2.097 147 K HA -0.131 4.187 4.320 -0.002 0.000 0.206 147 K C 2.334 178.926 176.600 -0.013 0.000 1.049 147 K CA 1.458 57.740 56.287 -0.009 0.000 0.933 147 K CB -0.201 32.275 32.500 -0.039 0.000 0.717 147 K HN 0.405 nan 8.250 nan 0.000 0.442 148 R N 0.465 120.913 120.500 -0.085 0.000 2.073 148 R HA -0.101 4.237 4.340 -0.002 0.000 0.234 148 R C 2.322 178.647 176.300 0.041 0.000 1.134 148 R CA 1.347 57.361 56.100 -0.143 0.000 0.952 148 R CB -0.448 29.618 30.300 -0.390 0.000 0.850 148 R HN 0.024 nan 8.270 nan 0.000 0.433 149 V N 1.316 121.315 119.914 0.141 0.000 2.358 149 V HA -0.217 3.901 4.120 -0.002 0.000 0.246 149 V C 2.257 178.409 176.094 0.096 0.000 1.047 149 V CA 1.605 64.004 62.300 0.165 0.000 1.035 149 V CB -0.363 31.676 31.823 0.361 0.000 0.658 149 V HN 0.275 nan 8.190 nan 0.000 0.452 150 I N -0.025 120.701 120.570 0.260 0.000 2.226 150 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 150 I C 2.538 178.779 176.117 0.207 0.000 1.100 150 I CA 1.751 63.255 61.300 0.340 0.000 1.374 150 I CB -0.559 37.632 38.000 0.319 0.000 1.057 150 I HN 0.304 nan 8.210 nan 0.000 0.413 151 T N 0.017 114.635 114.554 0.107 0.000 2.788 151 T HA -0.163 4.186 4.350 -0.002 0.000 0.268 151 T C 1.881 176.581 174.700 -0.000 0.000 1.044 151 T CA 1.978 64.111 62.100 0.054 0.000 1.139 151 T CB -0.319 68.561 68.868 0.020 0.000 0.867 151 T HN 0.382 nan 8.240 nan 0.000 0.454 152 T N 1.470 115.995 114.554 -0.049 0.000 2.746 152 T HA -0.020 4.329 4.350 -0.002 0.000 0.267 152 T C 1.602 176.140 174.700 -0.270 0.000 1.039 152 T CA 1.081 63.059 62.100 -0.203 0.000 1.142 152 T CB -0.551 68.168 68.868 -0.248 0.000 0.866 152 T HN 0.401 nan 8.240 nan 0.000 0.444 153 F N 0.880 120.774 119.950 -0.093 0.000 2.186 153 F HA -0.005 4.521 4.527 -0.001 0.000 0.299 153 F C 2.838 178.528 175.800 -0.184 0.000 1.090 153 F CA 0.725 58.651 58.000 -0.123 0.000 1.307 153 F CB -0.074 38.953 39.000 0.046 0.000 1.019 153 F HN -0.038 nan 8.300 nan 0.000 0.489 154 R N 0.178 120.760 120.500 0.136 0.000 2.062 154 R HA -0.154 4.185 4.340 -0.002 0.000 0.231 154 R C 2.266 178.501 176.300 -0.107 0.000 1.136 154 R CA 2.107 58.260 56.100 0.088 0.000 0.948 154 R CB -0.473 29.898 30.300 0.119 0.000 0.845 154 R HN 0.343 nan 8.270 nan 0.000 0.430 155 T N -4.304 110.161 114.554 -0.148 0.000 3.040 155 T HA 0.172 4.521 4.350 -0.002 0.000 0.252 155 T C 1.269 175.787 174.700 -0.304 0.000 1.064 155 T CA 0.648 62.636 62.100 -0.186 0.000 1.110 155 T CB 0.593 69.398 68.868 -0.104 0.000 0.921 155 T HN 0.419 nan 8.240 nan 0.000 0.480 156 G N 1.653 110.224 108.800 -0.383 0.000 2.147 156 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.244 156 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.244 156 G C 0.214 174.881 174.900 -0.389 0.000 1.005 156 G CA 0.748 45.584 45.100 -0.439 0.000 0.713 156 G HN 1.280 nan 8.290 nan 0.000 0.515 157 T N -4.600 109.751 114.554 -0.338 0.000 2.888 157 T HA 0.603 4.952 4.350 -0.002 0.000 0.288 157 T C 0.370 174.911 174.700 -0.265 0.000 1.063 157 T CA -0.483 61.454 62.100 -0.272 0.000 1.010 157 T CB 1.412 70.226 68.868 -0.090 0.000 1.214 157 T HN 0.311 nan 8.240 nan 0.000 0.533 158 W N 0.132 121.433 121.300 0.001 0.000 3.330 158 W HA 0.248 4.908 4.660 -0.001 0.000 0.348 158 W C 0.931 177.512 176.519 0.103 0.000 1.205 158 W CA -0.564 56.817 57.345 0.060 0.000 1.841 158 W CB 0.149 29.620 29.460 0.020 0.000 1.084 158 W HN 0.749 nan 8.180 nan 0.000 0.665 159 D N 0.987 121.522 120.400 0.224 0.000 2.172 159 D HA -0.250 4.389 4.640 -0.002 0.000 0.196 159 D C 2.230 178.600 176.300 0.117 0.000 0.999 159 D CA 1.910 55.994 54.000 0.141 0.000 0.856 159 D CB -0.500 40.339 40.800 0.066 0.000 0.934 159 D HN 0.172 nan 8.370 nan 0.000 0.453 160 A N -0.863 122.022 122.820 0.109 0.000 2.121 160 A HA -0.129 4.190 4.320 -0.002 0.000 0.218 160 A C 1.293 178.755 177.584 -0.203 0.000 1.154 160 A CA 0.797 52.796 52.037 -0.063 0.000 0.679 160 A CB -0.520 18.391 19.000 -0.149 0.000 0.795 160 A HN 0.318 nan 8.150 nan 0.000 0.458 161 Y N -0.461 119.906 120.300 0.112 0.000 2.467 161 Y HA 0.261 4.810 4.550 -0.002 0.000 0.250 161 Y C 0.828 176.752 175.900 0.040 0.000 1.155 161 Y CA -0.012 58.138 58.100 0.084 0.000 1.249 161 Y CB 0.377 38.914 38.460 0.129 0.000 1.146 161 Y HN 0.137 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.494 120.400 0.156 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.341 56.287 0.089 0.000 0.838 162 K CB 0.000 32.554 32.500 0.090 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543