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 2ig3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFETINQES IAKLMEIFYE KVRKDKDLGP IFNNAIGTSD EEWKEHKAKI DATA SEQUENCE GNFWAGMLLG EGDYNGQPLK KHLDLPPFPQ EFFEIWLKLF EESLNIVYNE DATA SEQUENCE EMKNVILQRA QMIASHFQNM LYKYGGH 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 0.000 176.155 176.300 -0.241 0.000 1.140 1 M CA 0.000 55.183 55.300 -0.195 0.000 0.988 1 M CB 0.000 32.528 32.600 -0.121 0.000 1.302 2 K N 0.765 121.034 120.400 -0.217 0.000 2.270 2 K HA 0.650 4.966 4.320 -0.005 0.000 0.255 2 K C -1.128 175.353 176.600 -0.199 0.000 0.936 2 K CA -0.502 55.679 56.287 -0.177 0.000 0.809 2 K CB 2.146 34.606 32.500 -0.066 0.000 1.131 2 K HN -0.163 nan 8.250 nan 0.000 0.427 3 F N 1.985 121.865 119.950 -0.117 0.000 2.504 3 F HA 0.014 4.539 4.527 -0.003 0.000 0.369 3 F C 1.317 177.156 175.800 0.064 0.000 1.082 3 F CA 0.386 58.353 58.000 -0.055 0.000 1.216 3 F CB 0.629 39.540 39.000 -0.147 0.000 1.108 3 F HN 0.576 nan 8.300 nan 0.000 0.554 4 E N 0.740 121.065 120.200 0.208 0.000 2.476 4 E HA 0.066 4.413 4.350 -0.005 0.000 0.196 4 E C 0.429 177.133 176.600 0.174 0.000 1.029 4 E CA 0.002 56.496 56.400 0.156 0.000 0.896 4 E CB 0.642 30.385 29.700 0.073 0.000 1.012 4 E HN 0.541 nan 8.360 nan 0.000 0.475 5 T N -0.301 114.410 114.554 0.262 0.000 2.838 5 T HA 0.575 4.921 4.350 -0.005 0.000 0.292 5 T C -1.471 173.367 174.700 0.230 0.000 1.113 5 T CA -0.664 61.554 62.100 0.198 0.000 1.008 5 T CB 1.139 70.104 68.868 0.162 0.000 1.259 5 T HN -0.044 nan 8.240 nan 0.000 0.520 6 I N 4.046 124.688 120.570 0.120 0.000 2.382 6 I HA 0.474 4.641 4.170 -0.005 0.000 0.286 6 I C 0.020 176.162 176.117 0.041 0.000 1.002 6 I CA -0.752 60.598 61.300 0.084 0.000 1.135 6 I CB 1.233 39.227 38.000 -0.010 0.000 1.288 6 I HN 0.673 nan 8.210 nan 0.000 0.448 7 N N 4.702 123.401 118.700 -0.003 0.000 2.972 7 N HA 0.122 4.859 4.740 -0.005 0.000 0.262 7 N C 0.249 175.736 175.510 -0.037 0.000 1.478 7 N CA -0.760 52.285 53.050 -0.008 0.000 0.841 7 N CB 1.290 39.783 38.487 0.011 0.000 1.512 7 N HN 0.427 nan 8.380 nan 0.000 0.548 8 Q N 0.764 120.560 119.800 -0.006 0.000 2.152 8 Q HA -0.257 4.080 4.340 -0.005 0.000 0.206 8 Q C 1.305 177.278 176.000 -0.045 0.000 0.985 8 Q CA 2.031 57.835 55.803 0.002 0.000 0.863 8 Q CB -0.149 28.605 28.738 0.027 0.000 0.904 8 Q HN 0.822 nan 8.270 nan 0.000 0.422 9 E N -0.062 120.086 120.200 -0.087 0.000 2.047 9 E HA -0.155 4.192 4.350 -0.005 0.000 0.191 9 E C 2.069 178.448 176.600 -0.369 0.000 0.987 9 E CA 1.703 58.026 56.400 -0.128 0.000 0.799 9 E CB -0.073 29.622 29.700 -0.009 0.000 0.752 9 E HN 0.491 nan 8.360 nan 0.000 0.449 10 S N 0.469 115.714 115.700 -0.758 0.000 2.368 10 S HA -0.148 4.319 4.470 -0.005 0.000 0.225 10 S C 2.094 176.424 174.600 -0.450 0.000 1.030 10 S CA 1.136 58.654 58.200 -1.137 0.000 0.999 10 S CB -0.588 61.849 63.200 -1.273 0.000 0.844 10 S HN 0.345 nan 8.310 nan 0.000 0.459 11 I N 2.270 122.737 120.570 -0.171 0.000 2.315 11 I HA -0.106 4.061 4.170 -0.005 0.000 0.248 11 I C 3.077 179.202 176.117 0.014 0.000 1.117 11 I CA 1.066 62.361 61.300 -0.009 0.000 1.404 11 I CB -0.640 37.407 38.000 0.078 0.000 1.071 11 I HN 0.442 nan 8.210 nan 0.000 0.419 12 A N 0.653 123.467 122.820 -0.010 0.000 1.902 12 A HA -0.252 4.065 4.320 -0.005 0.000 0.217 12 A C 2.372 179.968 177.584 0.020 0.000 1.181 12 A CA 1.811 53.869 52.037 0.036 0.000 0.623 12 A CB -0.470 18.546 19.000 0.027 0.000 0.818 12 A HN 0.323 nan 8.150 nan 0.000 0.443 13 K N -0.844 119.521 120.400 -0.059 0.000 2.057 13 K HA -0.114 4.203 4.320 -0.005 0.000 0.206 13 K C 1.895 178.463 176.600 -0.054 0.000 1.050 13 K CA 1.352 57.607 56.287 -0.054 0.000 0.935 13 K CB -0.275 32.173 32.500 -0.086 0.000 0.715 13 K HN 0.336 nan 8.250 nan 0.000 0.439 14 L N 0.985 122.149 121.223 -0.097 0.000 2.012 14 L HA -0.201 4.136 4.340 -0.005 0.000 0.210 14 L C 2.069 178.977 176.870 0.064 0.000 1.073 14 L CA 1.743 56.534 54.840 -0.081 0.000 0.748 14 L CB -0.389 41.604 42.059 -0.110 0.000 0.891 14 L HN 0.254 nan 8.230 nan 0.000 0.431 15 M N -0.908 118.798 119.600 0.177 0.000 2.117 15 M HA -0.161 4.316 4.480 -0.005 0.000 0.262 15 M C 2.193 178.696 176.300 0.338 0.000 1.065 15 M CA 1.380 56.911 55.300 0.385 0.000 1.114 15 M CB -1.371 31.462 32.600 0.387 0.000 1.361 15 M HN 0.288 nan 8.290 nan 0.000 0.408 16 E N 0.557 120.869 120.200 0.187 0.000 2.023 16 E HA -0.128 4.219 4.350 -0.005 0.000 0.196 16 E C 2.191 178.844 176.600 0.088 0.000 1.003 16 E CA 1.319 57.799 56.400 0.133 0.000 0.809 16 E CB -0.408 29.335 29.700 0.072 0.000 0.755 16 E HN 0.522 nan 8.360 nan 0.000 0.449 17 I N 0.247 120.844 120.570 0.044 0.000 2.179 17 I HA -0.257 3.909 4.170 -0.005 0.000 0.242 17 I C 2.398 178.507 176.117 -0.012 0.000 1.088 17 I CA 0.926 62.223 61.300 -0.005 0.000 1.357 17 I CB -0.283 37.695 38.000 -0.036 0.000 1.051 17 I HN 0.015 nan 8.210 nan 0.000 0.409 18 F N 1.087 120.929 119.950 -0.179 0.000 2.113 18 F HA -0.235 4.289 4.527 -0.005 0.000 0.297 18 F C 2.221 177.786 175.800 -0.392 0.000 1.103 18 F CA 1.536 59.330 58.000 -0.344 0.000 1.248 18 F CB -0.703 38.026 39.000 -0.450 0.000 0.999 18 F HN -0.009 nan 8.300 nan 0.000 0.475 19 Y N 0.450 120.662 120.300 -0.146 0.000 2.509 19 Y HA -0.086 4.461 4.550 -0.005 0.000 0.293 19 Y C 2.286 178.055 175.900 -0.218 0.000 1.133 19 Y CA 0.739 58.717 58.100 -0.203 0.000 1.283 19 Y CB -0.296 38.278 38.460 0.191 0.000 1.001 19 Y HN 0.055 nan 8.280 nan 0.000 0.555 20 E N 0.733 120.877 120.200 -0.094 0.000 2.072 20 E HA -0.149 4.198 4.350 -0.005 0.000 0.191 20 E C 1.818 178.267 176.600 -0.250 0.000 0.985 20 E CA 0.979 57.269 56.400 -0.183 0.000 0.801 20 E CB -0.226 29.405 29.700 -0.114 0.000 0.750 20 E HN 0.486 nan 8.360 nan 0.000 0.452 21 K N 0.588 120.831 120.400 -0.262 0.000 2.057 21 K HA -0.079 4.238 4.320 -0.005 0.000 0.207 21 K C 2.274 178.652 176.600 -0.370 0.000 1.049 21 K CA 1.114 57.236 56.287 -0.275 0.000 0.931 21 K CB -0.195 32.169 32.500 -0.225 0.000 0.714 21 K HN -0.072 nan 8.250 nan 0.000 0.440 22 V N 1.308 120.876 119.914 -0.576 0.000 2.295 22 V HA -0.253 3.863 4.120 -0.005 0.000 0.246 22 V C 2.404 178.269 176.094 -0.381 0.000 1.049 22 V CA 1.697 63.632 62.300 -0.608 0.000 1.024 22 V CB -0.440 30.789 31.823 -0.989 0.000 0.648 22 V HN 0.302 nan 8.190 nan 0.000 0.447 23 R N -0.002 120.260 120.500 -0.397 0.000 2.096 23 R HA -0.164 4.173 4.340 -0.005 0.000 0.235 23 R C 2.250 178.354 176.300 -0.327 0.000 1.127 23 R CA 1.560 57.355 56.100 -0.508 0.000 0.968 23 R CB -0.104 29.607 30.300 -0.982 0.000 0.861 23 R HN 0.451 nan 8.270 nan 0.000 0.440 24 K N -0.062 120.168 120.400 -0.283 0.000 2.418 24 K HA -0.054 4.262 4.320 -0.005 0.000 0.195 24 K C 0.013 176.517 176.600 -0.160 0.000 1.035 24 K CA 0.317 56.483 56.287 -0.201 0.000 1.003 24 K CB 0.023 32.416 32.500 -0.179 0.000 0.793 24 K HN 0.169 nan 8.250 nan 0.000 0.494 25 D N 1.367 121.660 120.400 -0.178 0.000 2.390 25 D HA -0.052 4.585 4.640 -0.005 0.000 0.249 25 D C 1.083 177.310 176.300 -0.122 0.000 1.144 25 D CA 0.136 54.044 54.000 -0.153 0.000 0.880 25 D CB 1.023 41.711 40.800 -0.187 0.000 1.182 25 D HN -0.068 nan 8.370 nan 0.000 0.451 26 K N 3.052 123.390 120.400 -0.104 0.000 2.097 26 K HA -0.179 4.137 4.320 -0.005 0.000 0.206 26 K C 0.406 176.952 176.600 -0.091 0.000 1.049 26 K CA 1.440 57.683 56.287 -0.075 0.000 0.933 26 K CB 0.157 32.626 32.500 -0.053 0.000 0.717 26 K HN 0.524 nan 8.250 nan 0.000 0.442 27 D N 0.464 120.747 120.400 -0.195 0.000 2.269 27 D HA -0.022 4.615 4.640 -0.005 0.000 0.220 27 D C 2.157 178.216 176.300 -0.400 0.000 0.962 27 D CA 0.776 54.542 54.000 -0.390 0.000 0.884 27 D CB 0.049 40.371 40.800 -0.797 0.000 1.023 27 D HN 0.217 nan 8.370 nan 0.000 0.484 28 L N 1.031 122.071 121.223 -0.305 0.000 2.095 28 L HA 0.057 4.393 4.340 -0.005 0.000 0.204 28 L C 2.656 179.615 176.870 0.148 0.000 1.080 28 L CA 1.003 55.808 54.840 -0.058 0.000 0.759 28 L CB -0.816 41.219 42.059 -0.041 0.000 0.914 28 L HN 0.037 nan 8.230 nan 0.000 0.439 29 G N 1.328 110.151 108.800 0.038 0.000 2.574 29 G HA2 -0.252 3.704 3.960 -0.005 0.000 0.220 29 G HA3 -0.252 3.704 3.960 -0.005 0.000 0.220 29 G C -0.677 174.340 174.900 0.195 0.000 1.173 29 G CA 1.083 46.242 45.100 0.099 0.000 0.772 29 G HN 0.314 nan 8.290 nan 0.000 0.585 30 P HA -0.062 nan 4.420 nan 0.000 0.215 30 P C 1.995 179.379 177.300 0.141 0.000 1.153 30 P CA 0.841 64.018 63.100 0.128 0.000 0.853 30 P CB -0.110 31.654 31.700 0.105 0.000 0.788 31 I N -2.332 118.328 120.570 0.150 0.000 2.127 31 I HA -0.279 3.887 4.170 -0.005 0.000 0.241 31 I C 2.144 178.241 176.117 -0.032 0.000 1.075 31 I CA 1.692 63.021 61.300 0.048 0.000 1.334 31 I CB -0.710 37.271 38.000 -0.033 0.000 1.040 31 I HN -0.136 nan 8.210 nan 0.000 0.405 32 F N 1.074 121.017 119.950 -0.012 0.000 2.113 32 F HA -0.163 4.361 4.527 -0.005 0.000 0.297 32 F C 2.474 178.232 175.800 -0.070 0.000 1.103 32 F CA 1.302 59.239 58.000 -0.104 0.000 1.248 32 F CB -0.730 38.257 39.000 -0.022 0.000 0.999 32 F HN 0.083 nan 8.300 nan 0.000 0.475 33 N N 0.563 119.467 118.700 0.339 0.000 2.069 33 N HA -0.202 4.535 4.740 -0.005 0.000 0.191 33 N C 1.421 176.994 175.510 0.104 0.000 1.031 33 N CA 1.644 54.858 53.050 0.274 0.000 0.852 33 N CB -0.971 37.670 38.487 0.257 0.000 1.018 33 N HN 0.388 nan 8.380 nan 0.000 0.423 34 N N 0.360 119.098 118.700 0.063 0.000 2.289 34 N HA -0.054 4.683 4.740 -0.005 0.000 0.184 34 N C 1.566 177.052 175.510 -0.039 0.000 1.016 34 N CA 1.055 54.114 53.050 0.015 0.000 0.872 34 N CB 0.039 38.538 38.487 0.019 0.000 0.973 34 N HN 0.265 nan 8.380 nan 0.000 0.433 35 A N 0.567 123.328 122.820 -0.097 0.000 1.924 35 A HA 0.114 4.431 4.320 -0.005 0.000 0.211 35 A C 1.965 179.440 177.584 -0.181 0.000 1.198 35 A CA 0.520 52.459 52.037 -0.164 0.000 0.657 35 A CB -0.233 18.606 19.000 -0.268 0.000 0.852 35 A HN 0.401 nan 8.150 nan 0.000 0.454 36 I N -5.136 115.293 120.570 -0.236 0.000 4.035 36 I HA 0.572 4.739 4.170 -0.005 0.000 0.321 36 I C 0.844 176.860 176.117 -0.169 0.000 1.289 36 I CA 0.471 61.603 61.300 -0.280 0.000 1.236 36 I CB 0.574 38.244 38.000 -0.551 0.000 1.076 36 I HN 0.486 nan 8.210 nan 0.000 0.418 37 G N 1.573 110.337 108.800 -0.062 0.000 2.434 37 G HA2 -0.138 3.818 3.960 -0.005 0.000 0.671 37 G HA3 -0.138 3.818 3.960 -0.005 0.000 0.671 37 G C 0.222 175.277 174.900 0.259 0.000 1.280 37 G CA -0.050 45.088 45.100 0.064 0.000 0.975 37 G HN 0.393 nan 8.290 nan 0.000 0.510 38 T N -2.370 112.333 114.554 0.249 0.000 2.985 38 T HA 0.509 4.856 4.350 -0.005 0.000 0.254 38 T C 1.452 176.294 174.700 0.236 0.000 1.021 38 T CA 1.210 63.484 62.100 0.290 0.000 0.957 38 T CB -0.065 68.884 68.868 0.135 0.000 1.047 38 T HN 2.010 nan 8.240 nan 0.000 0.511 39 S N 1.699 117.530 115.700 0.218 0.000 2.579 39 S HA 0.152 4.619 4.470 -0.005 0.000 0.275 39 S C 0.469 175.207 174.600 0.230 0.000 1.345 39 S CA -0.449 57.847 58.200 0.161 0.000 1.031 39 S CB 0.705 63.972 63.200 0.112 0.000 0.892 39 S HN 0.065 nan 8.310 nan 0.000 0.529 40 D N 1.277 121.757 120.400 0.133 0.000 2.178 40 D HA -0.057 4.580 4.640 -0.005 0.000 0.201 40 D C 1.737 178.142 176.300 0.175 0.000 0.980 40 D CA 1.361 55.440 54.000 0.132 0.000 0.842 40 D CB -0.175 40.661 40.800 0.061 0.000 0.948 40 D HN 0.812 nan 8.370 nan 0.000 0.472 41 E N 0.356 120.637 120.200 0.135 0.000 2.072 41 E HA -0.096 4.251 4.350 -0.005 0.000 0.190 41 E C 1.906 178.578 176.600 0.119 0.000 0.982 41 E CA 0.615 57.082 56.400 0.112 0.000 0.803 41 E CB 0.125 29.870 29.700 0.075 0.000 0.755 41 E HN 0.289 nan 8.360 nan 0.000 0.453 42 E N -0.542 119.731 120.200 0.123 0.000 2.085 42 E HA -0.214 4.133 4.350 -0.005 0.000 0.194 42 E C 1.581 178.196 176.600 0.026 0.000 0.994 42 E CA 1.200 57.635 56.400 0.058 0.000 0.801 42 E CB -0.136 29.583 29.700 0.033 0.000 0.743 42 E HN 0.378 nan 8.360 nan 0.000 0.453 43 W N 1.055 122.378 121.300 0.038 0.000 2.436 43 W HA -0.027 4.629 4.660 -0.006 0.000 0.284 43 W C 2.164 178.726 176.519 0.072 0.000 1.225 43 W CA 0.620 57.994 57.345 0.049 0.000 1.271 43 W CB 0.090 29.565 29.460 0.024 0.000 1.114 43 W HN -0.066 nan 8.180 nan 0.000 0.559 44 K N 0.255 120.806 120.400 0.253 0.000 2.097 44 K HA -0.154 4.162 4.320 -0.005 0.000 0.205 44 K C 1.620 178.289 176.600 0.116 0.000 1.050 44 K CA 1.496 57.884 56.287 0.168 0.000 0.938 44 K CB -0.174 32.404 32.500 0.129 0.000 0.718 44 K HN 0.207 nan 8.250 nan 0.000 0.442 45 E N -0.424 119.832 120.200 0.092 0.000 2.150 45 E HA -0.181 4.166 4.350 -0.005 0.000 0.193 45 E C 1.999 178.626 176.600 0.045 0.000 0.985 45 E CA 0.720 57.156 56.400 0.060 0.000 0.814 45 E CB -0.041 29.685 29.700 0.044 0.000 0.752 45 E HN 0.359 nan 8.360 nan 0.000 0.466 46 H N 1.373 120.392 119.070 -0.084 0.000 2.333 46 H HA -0.017 4.536 4.556 -0.005 0.000 0.302 46 H C 1.741 176.989 175.328 -0.133 0.000 1.075 46 H CA 1.313 57.260 56.048 -0.169 0.000 1.348 46 H CB 0.348 29.884 29.762 -0.376 0.000 1.393 46 H HN -0.011 nan 8.280 nan 0.000 0.509 47 K N 0.301 120.658 120.400 -0.072 0.000 2.097 47 K HA -0.085 4.232 4.320 -0.005 0.000 0.206 47 K C 2.410 179.039 176.600 0.050 0.000 1.049 47 K CA 0.914 57.194 56.287 -0.011 0.000 0.933 47 K CB -0.044 32.558 32.500 0.170 0.000 0.717 47 K HN 0.241 nan 8.250 nan 0.000 0.442 48 A N 2.029 124.883 122.820 0.056 0.000 1.865 48 A HA -0.255 4.062 4.320 -0.005 0.000 0.217 48 A C 2.088 179.721 177.584 0.080 0.000 1.191 48 A CA 1.873 53.957 52.037 0.079 0.000 0.623 48 A CB -0.468 18.576 19.000 0.073 0.000 0.826 48 A HN 0.245 nan 8.150 nan 0.000 0.444 49 K N -0.545 119.876 120.400 0.035 0.000 2.009 49 K HA -0.146 4.171 4.320 -0.005 0.000 0.210 49 K C 1.814 178.452 176.600 0.064 0.000 1.049 49 K CA 1.760 58.093 56.287 0.077 0.000 0.929 49 K CB -0.286 32.240 32.500 0.044 0.000 0.714 49 K HN 0.376 nan 8.250 nan 0.000 0.440 50 I N 1.164 121.696 120.570 -0.065 0.000 2.286 50 I HA -0.139 4.028 4.170 -0.005 0.000 0.248 50 I C 2.519 178.840 176.117 0.339 0.000 1.115 50 I CA 1.526 62.870 61.300 0.073 0.000 1.392 50 I CB -1.910 36.153 38.000 0.106 0.000 1.065 50 I HN 0.375 nan 8.210 nan 0.000 0.418 51 G N 1.388 110.363 108.800 0.291 0.000 2.440 51 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.218 51 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.218 51 G C 1.560 176.616 174.900 0.261 0.000 1.154 51 G CA 0.555 45.843 45.100 0.314 0.000 0.767 51 G HN 0.359 nan 8.290 nan 0.000 0.552 52 N N -0.075 118.748 118.700 0.206 0.000 2.188 52 N HA -0.083 4.654 4.740 -0.005 0.000 0.184 52 N C 1.877 177.485 175.510 0.163 0.000 1.018 52 N CA 0.825 53.991 53.050 0.194 0.000 0.858 52 N CB -0.287 38.337 38.487 0.227 0.000 0.989 52 N HN 0.348 nan 8.380 nan 0.000 0.426 53 F N 0.432 120.298 119.950 -0.141 0.000 2.095 53 F HA -0.181 4.342 4.527 -0.005 0.000 0.298 53 F C 1.974 177.613 175.800 -0.269 0.000 1.104 53 F CA 1.587 59.284 58.000 -0.504 0.000 1.232 53 F CB -0.619 37.819 39.000 -0.936 0.000 0.987 53 F HN 0.031 nan 8.300 nan 0.000 0.475 54 W N 0.079 121.343 121.300 -0.060 0.000 2.418 54 W HA -0.005 4.653 4.660 -0.003 0.000 0.292 54 W C 2.613 179.069 176.519 -0.105 0.000 1.213 54 W CA 1.217 58.497 57.345 -0.108 0.000 1.283 54 W CB -0.746 28.791 29.460 0.129 0.000 1.119 54 W HN 0.104 nan 8.180 nan 0.000 0.542 55 A N 0.515 123.445 122.820 0.183 0.000 1.902 55 A HA -0.102 4.214 4.320 -0.005 0.000 0.217 55 A C 2.201 179.804 177.584 0.030 0.000 1.181 55 A CA 1.976 54.076 52.037 0.104 0.000 0.623 55 A CB -1.492 17.571 19.000 0.105 0.000 0.818 55 A HN 0.323 nan 8.150 nan 0.000 0.443 56 G N -1.014 107.771 108.800 -0.024 0.000 2.408 56 G HA2 -0.180 3.777 3.960 -0.005 0.000 0.217 56 G HA3 -0.180 3.777 3.960 -0.005 0.000 0.217 56 G C 1.553 176.381 174.900 -0.120 0.000 1.150 56 G CA 1.369 46.438 45.100 -0.053 0.000 0.776 56 G HN 0.440 nan 8.290 nan 0.000 0.542 57 M N -0.361 119.090 119.600 -0.249 0.000 2.156 57 M HA 0.243 4.720 4.480 -0.005 0.000 0.264 57 M C 2.164 178.436 176.300 -0.047 0.000 1.067 57 M CA 1.314 56.473 55.300 -0.236 0.000 1.131 57 M CB -0.029 32.298 32.600 -0.454 0.000 1.368 57 M HN 0.165 nan 8.290 nan 0.000 0.416 58 L N -2.003 119.235 121.223 0.024 0.000 2.425 58 L HA 0.124 4.461 4.340 -0.005 0.000 0.215 58 L C 1.452 178.337 176.870 0.024 0.000 1.065 58 L CA 0.304 55.173 54.840 0.048 0.000 0.842 58 L CB -0.013 42.097 42.059 0.085 0.000 1.033 58 L HN 0.226 nan 8.230 nan 0.000 0.474 59 L N -0.996 120.242 121.223 0.026 0.000 2.701 59 L HA 0.380 4.717 4.340 -0.005 0.000 0.238 59 L C 1.275 178.155 176.870 0.017 0.000 1.106 59 L CA 0.436 55.290 54.840 0.024 0.000 0.898 59 L CB 0.272 42.352 42.059 0.035 0.000 1.188 59 L HN 0.316 nan 8.230 nan 0.000 0.508 60 G N 1.649 110.454 108.800 0.008 0.000 2.176 60 G HA2 -0.275 3.681 3.960 -0.005 0.000 0.252 60 G HA3 -0.275 3.681 3.960 -0.005 0.000 0.252 60 G C 0.049 174.960 174.900 0.018 0.000 1.024 60 G CA 0.768 45.872 45.100 0.007 0.000 0.755 60 G HN 0.590 nan 8.290 nan 0.000 0.507 61 E N -1.489 118.728 120.200 0.027 0.000 2.429 61 E HA 0.755 5.102 4.350 -0.005 0.000 0.276 61 E C 0.202 176.835 176.600 0.055 0.000 0.953 61 E CA -0.649 55.774 56.400 0.038 0.000 0.787 61 E CB 2.053 31.775 29.700 0.036 0.000 1.307 61 E HN 1.772 nan 8.360 nan 0.000 0.458 62 G N 1.258 110.095 108.800 0.062 0.000 2.371 62 G HA2 0.011 3.968 3.960 -0.005 0.000 0.663 62 G HA3 0.011 3.968 3.960 -0.005 0.000 0.663 62 G C -0.817 174.137 174.900 0.090 0.000 1.311 62 G CA -0.091 45.059 45.100 0.084 0.000 0.985 62 G HN 0.773 nan 8.290 nan 0.000 0.566 63 D N -1.225 119.239 120.400 0.107 0.000 2.424 63 D HA 0.174 4.811 4.640 -0.005 0.000 0.220 63 D C 0.266 176.630 176.300 0.107 0.000 1.150 63 D CA -0.504 53.546 54.000 0.084 0.000 0.831 63 D CB -0.156 40.680 40.800 0.060 0.000 0.981 63 D HN 0.512 nan 8.370 nan 0.000 0.500 64 Y N 1.424 121.758 120.300 0.057 0.000 2.544 64 Y HA 0.200 4.747 4.550 -0.005 0.000 0.330 64 Y C 0.663 176.603 175.900 0.066 0.000 1.136 64 Y CA 0.347 58.494 58.100 0.079 0.000 1.417 64 Y CB 0.708 39.248 38.460 0.133 0.000 1.229 64 Y HN -0.087 nan 8.280 nan 0.000 0.532 65 N N 3.146 121.443 118.700 -0.672 0.000 2.167 65 N HA 0.211 4.947 4.740 -0.005 0.000 0.234 65 N C 0.009 175.193 175.510 -0.543 0.000 1.312 65 N CA 0.329 53.116 53.050 -0.439 0.000 0.861 65 N CB 0.379 38.741 38.487 -0.209 0.000 1.217 65 N HN 0.781 nan 8.380 nan 0.000 0.504 66 G N -0.426 107.728 108.800 -1.078 0.000 2.525 66 G HA2 0.333 4.290 3.960 -0.005 0.000 0.287 66 G HA3 0.333 4.290 3.960 -0.005 0.000 0.287 66 G C -0.680 174.146 174.900 -0.122 0.000 1.350 66 G CA -0.330 44.470 45.100 -0.500 0.000 1.039 66 G HN 0.286 nan 8.290 nan 0.000 0.513 67 Q N 0.212 120.031 119.800 0.032 0.000 2.571 67 Q HA 0.199 4.536 4.340 -0.005 0.000 0.243 67 Q C -1.837 174.258 176.000 0.158 0.000 1.055 67 Q CA -1.627 54.239 55.803 0.104 0.000 0.815 67 Q CB 2.496 31.256 28.738 0.038 0.000 1.151 67 Q HN 0.254 nan 8.270 nan 0.000 0.519 68 P HA -0.206 nan 4.420 nan 0.000 0.215 68 P C 1.210 178.608 177.300 0.162 0.000 1.157 68 P CA 0.679 63.932 63.100 0.256 0.000 0.868 68 P CB 0.295 32.145 31.700 0.250 0.000 0.788 69 L N 0.208 121.501 121.223 0.118 0.000 1.989 69 L HA -0.179 4.157 4.340 -0.005 0.000 0.211 69 L C 2.084 178.870 176.870 -0.142 0.000 1.071 69 L CA 2.070 56.810 54.840 -0.165 0.000 0.749 69 L CB -1.149 40.944 42.059 0.057 0.000 0.890 69 L HN -0.193 nan 8.230 nan 0.000 0.431 70 K N -0.640 119.736 120.400 -0.040 0.000 2.074 70 K HA -0.200 4.117 4.320 -0.005 0.000 0.209 70 K C 2.150 178.698 176.600 -0.087 0.000 1.048 70 K CA 1.430 57.682 56.287 -0.059 0.000 0.926 70 K CB -0.206 32.276 32.500 -0.030 0.000 0.713 70 K HN 0.244 nan 8.250 nan 0.000 0.444 71 K N 0.481 120.835 120.400 -0.078 0.000 2.044 71 K HA -0.172 4.144 4.320 -0.005 0.000 0.210 71 K C 2.084 178.527 176.600 -0.261 0.000 1.049 71 K CA 1.751 57.943 56.287 -0.160 0.000 0.927 71 K CB -0.459 31.937 32.500 -0.174 0.000 0.713 71 K HN 0.372 nan 8.250 nan 0.000 0.443 72 H N 0.157 119.075 119.070 -0.254 0.000 2.428 72 H HA -0.056 4.497 4.556 -0.005 0.000 0.296 72 H C 1.735 176.930 175.328 -0.221 0.000 1.062 72 H CA 0.878 56.783 56.048 -0.239 0.000 1.350 72 H CB -0.157 29.341 29.762 -0.440 0.000 1.403 72 H HN 0.018 nan 8.280 nan 0.000 0.533 73 L N 0.822 121.953 121.223 -0.153 0.000 2.083 73 L HA -0.137 4.200 4.340 -0.005 0.000 0.209 73 L C 0.930 177.712 176.870 -0.146 0.000 1.083 73 L CA 1.831 56.564 54.840 -0.178 0.000 0.752 73 L CB -0.309 41.650 42.059 -0.167 0.000 0.899 73 L HN 0.126 nan 8.230 nan 0.000 0.433 74 D N -0.384 119.941 120.400 -0.126 0.000 2.355 74 D HA 0.079 4.716 4.640 -0.005 0.000 0.218 74 D C 0.847 177.087 176.300 -0.100 0.000 1.004 74 D CA 0.296 54.231 54.000 -0.108 0.000 0.880 74 D CB -0.075 40.665 40.800 -0.100 0.000 0.911 74 D HN 0.288 nan 8.370 nan 0.000 0.528 75 L N 1.441 122.606 121.223 -0.097 0.000 2.439 75 L HA 0.173 4.510 4.340 -0.005 0.000 0.269 75 L C -1.865 174.989 176.870 -0.026 0.000 1.179 75 L CA -1.607 53.200 54.840 -0.054 0.000 0.828 75 L CB 0.100 42.168 42.059 0.014 0.000 1.106 75 L HN -0.238 nan 8.230 nan 0.000 0.467 76 P HA 0.077 nan 4.420 nan 0.000 0.265 76 P C -2.397 174.930 177.300 0.045 0.000 1.193 76 P CA -0.703 62.401 63.100 0.007 0.000 0.765 76 P CB -0.134 31.580 31.700 0.023 0.000 0.823 77 P HA 0.079 nan 4.420 nan 0.000 0.266 77 P C -0.818 176.484 177.300 0.004 0.000 1.193 77 P CA 0.473 63.497 63.100 -0.127 0.000 0.770 77 P CB 0.107 31.728 31.700 -0.133 0.000 0.836 78 F N 0.291 120.233 119.950 -0.013 0.000 2.626 78 F HA 0.773 5.297 4.527 -0.005 0.000 0.311 78 F C -2.967 172.751 175.800 -0.138 0.000 1.088 78 F CA -3.433 54.503 58.000 -0.107 0.000 0.949 78 F CB 0.040 39.024 39.000 -0.026 0.000 1.322 78 F HN 0.074 nan 8.300 nan 0.000 0.461 79 P HA 0.104 nan 4.420 nan 0.000 0.268 79 P C 0.252 177.463 177.300 -0.149 0.000 1.204 79 P CA -0.060 62.837 63.100 -0.338 0.000 0.768 79 P CB 1.152 32.500 31.700 -0.587 0.000 0.842 80 Q N 1.849 121.377 119.800 -0.453 0.000 2.181 80 Q HA -0.263 4.074 4.340 -0.005 0.000 0.205 80 Q C 1.045 177.084 176.000 0.064 0.000 0.980 80 Q CA 1.758 57.210 55.803 -0.584 0.000 0.862 80 Q CB -0.090 27.857 28.738 -1.318 0.000 0.905 80 Q HN 0.432 nan 8.270 nan 0.000 0.429 81 E N -0.120 120.109 120.200 0.049 0.000 2.267 81 E HA -0.168 4.179 4.350 -0.005 0.000 0.197 81 E C 1.368 178.259 176.600 0.485 0.000 0.998 81 E CA 1.169 57.710 56.400 0.235 0.000 0.830 81 E CB -0.270 29.550 29.700 0.200 0.000 0.751 81 E HN 0.486 nan 8.360 nan 0.000 0.491 82 F N -0.764 119.345 119.950 0.265 0.000 2.333 82 F HA -0.142 4.382 4.527 -0.005 0.000 0.300 82 F C 1.457 177.398 175.800 0.235 0.000 1.083 82 F CA -0.061 58.074 58.000 0.226 0.000 1.395 82 F CB -0.087 39.022 39.000 0.182 0.000 1.056 82 F HN 0.053 nan 8.300 nan 0.000 0.529 83 F N 0.848 121.077 119.950 0.465 0.000 2.234 83 F HA -0.172 4.351 4.527 -0.006 0.000 0.299 83 F C 2.193 178.198 175.800 0.341 0.000 1.087 83 F CA 1.309 59.526 58.000 0.362 0.000 1.340 83 F CB -0.496 38.655 39.000 0.251 0.000 1.031 83 F HN -0.049 nan 8.300 nan 0.000 0.500 84 E N 0.350 120.820 120.200 0.450 0.000 2.077 84 E HA -0.216 4.131 4.350 -0.005 0.000 0.193 84 E C 2.262 179.047 176.600 0.308 0.000 0.989 84 E CA 1.492 58.090 56.400 0.330 0.000 0.800 84 E CB -0.237 29.616 29.700 0.254 0.000 0.746 84 E HN 0.430 nan 8.360 nan 0.000 0.452 85 I N -0.256 120.491 120.570 0.295 0.000 2.163 85 I HA -0.242 3.925 4.170 -0.005 0.000 0.240 85 I C 2.344 178.633 176.117 0.287 0.000 1.081 85 I CA 1.073 62.497 61.300 0.207 0.000 1.353 85 I CB -0.385 37.661 38.000 0.077 0.000 1.054 85 I HN 0.273 nan 8.210 nan 0.000 0.407 86 W N 1.717 123.123 121.300 0.177 0.000 2.304 86 W HA -0.269 4.387 4.660 -0.006 0.000 0.315 86 W C 2.334 179.042 176.519 0.316 0.000 1.233 86 W CA 1.681 59.197 57.345 0.284 0.000 1.261 86 W CB -0.190 29.410 29.460 0.234 0.000 1.150 86 W HN -0.000 nan 8.180 nan 0.000 0.494 87 L N 0.423 122.091 121.223 0.742 0.000 2.093 87 L HA -0.218 4.118 4.340 -0.005 0.000 0.208 87 L C 2.652 179.717 176.870 0.326 0.000 1.085 87 L CA 1.722 56.907 54.840 0.574 0.000 0.755 87 L CB -0.967 41.369 42.059 0.463 0.000 0.904 87 L HN -0.010 nan 8.230 nan 0.000 0.435 88 K N 0.276 120.830 120.400 0.257 0.000 2.009 88 K HA -0.222 4.095 4.320 -0.005 0.000 0.210 88 K C 2.141 178.812 176.600 0.118 0.000 1.049 88 K CA 1.453 57.835 56.287 0.158 0.000 0.929 88 K CB -0.033 32.546 32.500 0.131 0.000 0.714 88 K HN 0.065 nan 8.250 nan 0.000 0.440 89 L N 0.592 121.898 121.223 0.139 0.000 2.083 89 L HA -0.116 4.221 4.340 -0.005 0.000 0.209 89 L C 2.190 179.141 176.870 0.134 0.000 1.083 89 L CA 1.493 56.410 54.840 0.130 0.000 0.752 89 L CB -0.899 41.232 42.059 0.119 0.000 0.899 89 L HN 0.219 nan 8.230 nan 0.000 0.433 90 F N 0.418 120.228 119.950 -0.233 0.000 2.113 90 F HA -0.239 4.286 4.527 -0.003 0.000 0.297 90 F C 2.639 178.247 175.800 -0.319 0.000 1.103 90 F CA 1.702 59.268 58.000 -0.724 0.000 1.248 90 F CB 0.095 38.457 39.000 -1.064 0.000 0.999 90 F HN 0.191 nan 8.300 nan 0.000 0.475 91 E N 0.238 120.397 120.200 -0.068 0.000 2.077 91 E HA -0.256 4.090 4.350 -0.005 0.000 0.193 91 E C 2.013 178.542 176.600 -0.118 0.000 0.989 91 E CA 1.691 58.037 56.400 -0.089 0.000 0.800 91 E CB -0.163 29.557 29.700 0.032 0.000 0.746 91 E HN 0.551 nan 8.360 nan 0.000 0.452 92 E N 0.024 120.182 120.200 -0.071 0.000 2.058 92 E HA -0.183 4.163 4.350 -0.005 0.000 0.194 92 E C 2.251 178.786 176.600 -0.109 0.000 0.997 92 E CA 1.542 57.903 56.400 -0.064 0.000 0.801 92 E CB -0.029 29.652 29.700 -0.032 0.000 0.746 92 E HN 0.173 nan 8.360 nan 0.000 0.450 93 S N 1.065 116.668 115.700 -0.161 0.000 2.368 93 S HA -0.122 4.345 4.470 -0.005 0.000 0.225 93 S C 2.086 176.537 174.600 -0.249 0.000 1.030 93 S CA 0.787 58.870 58.200 -0.195 0.000 0.999 93 S CB -0.254 62.824 63.200 -0.202 0.000 0.844 93 S HN 0.169 nan 8.310 nan 0.000 0.459 94 L N 1.562 122.566 121.223 -0.365 0.000 2.042 94 L HA -0.174 4.163 4.340 -0.005 0.000 0.210 94 L C 2.403 179.239 176.870 -0.056 0.000 1.076 94 L CA 1.302 56.010 54.840 -0.219 0.000 0.749 94 L CB -0.669 41.180 42.059 -0.349 0.000 0.893 94 L HN 0.300 nan 8.230 nan 0.000 0.432 95 N N 0.172 118.820 118.700 -0.086 0.000 2.272 95 N HA -0.164 4.573 4.740 -0.005 0.000 0.185 95 N C 1.700 177.183 175.510 -0.045 0.000 1.014 95 N CA 1.066 54.090 53.050 -0.044 0.000 0.870 95 N CB -0.040 38.420 38.487 -0.045 0.000 0.975 95 N HN 0.268 nan 8.380 nan 0.000 0.433 96 I N -1.209 119.318 120.570 -0.072 0.000 2.333 96 I HA -0.149 4.018 4.170 -0.005 0.000 0.246 96 I C 1.730 177.794 176.117 -0.088 0.000 1.106 96 I CA 0.579 61.835 61.300 -0.073 0.000 1.411 96 I CB -0.025 37.929 38.000 -0.076 0.000 1.082 96 I HN -0.006 nan 8.210 nan 0.000 0.420 97 V N -0.632 119.195 119.914 -0.145 0.000 2.535 97 V HA -0.089 4.028 4.120 -0.005 0.000 0.246 97 V C 0.382 176.284 176.094 -0.320 0.000 1.045 97 V CA 1.063 63.194 62.300 -0.282 0.000 1.058 97 V CB -0.486 31.003 31.823 -0.558 0.000 0.689 97 V HN 0.192 nan 8.190 nan 0.000 0.461 98 Y N 0.555 120.857 120.300 0.002 0.000 2.509 98 Y HA 0.455 5.000 4.550 -0.008 0.000 0.341 98 Y C 0.636 176.531 175.900 -0.008 0.000 1.038 98 Y CA -1.582 56.529 58.100 0.018 0.000 1.089 98 Y CB 0.711 39.142 38.460 -0.049 0.000 1.241 98 Y HN 0.172 nan 8.280 nan 0.000 0.468 99 N N 0.301 119.105 118.700 0.174 0.000 2.288 99 N HA -0.072 4.665 4.740 -0.005 0.000 0.237 99 N C 0.790 176.341 175.510 0.068 0.000 1.311 99 N CA 0.002 53.103 53.050 0.085 0.000 0.909 99 N CB 0.482 39.005 38.487 0.060 0.000 1.167 99 N HN 0.819 nan 8.380 nan 0.000 0.476 100 E N -0.458 119.761 120.200 0.032 0.000 2.118 100 E HA -0.258 4.089 4.350 -0.005 0.000 0.195 100 E C 1.577 178.179 176.600 0.003 0.000 0.992 100 E CA 1.680 58.088 56.400 0.014 0.000 0.804 100 E CB -0.168 29.536 29.700 0.007 0.000 0.741 100 E HN 0.773 nan 8.360 nan 0.000 0.458 101 E N -0.932 119.273 120.200 0.007 0.000 2.031 101 E HA -0.221 4.125 4.350 -0.005 0.000 0.193 101 E C 1.798 178.378 176.600 -0.033 0.000 0.994 101 E CA 1.537 57.934 56.400 -0.006 0.000 0.800 101 E CB -0.060 29.642 29.700 0.005 0.000 0.752 101 E HN 0.214 nan 8.360 nan 0.000 0.447 102 M N 1.261 120.842 119.600 -0.033 0.000 2.099 102 M HA -0.118 4.358 4.480 -0.005 0.000 0.262 102 M C 2.208 178.348 176.300 -0.265 0.000 1.067 102 M CA 1.489 56.705 55.300 -0.140 0.000 1.124 102 M CB -1.113 31.435 32.600 -0.088 0.000 1.353 102 M HN 0.096 nan 8.290 nan 0.000 0.410 103 K N 0.177 120.486 120.400 -0.151 0.000 2.059 103 K HA -0.236 4.081 4.320 -0.005 0.000 0.212 103 K C 1.610 178.129 176.600 -0.136 0.000 1.050 103 K CA 1.670 57.867 56.287 -0.149 0.000 0.927 103 K CB -0.175 32.306 32.500 -0.030 0.000 0.714 103 K HN 0.313 nan 8.250 nan 0.000 0.447 104 N N 0.448 119.099 118.700 -0.080 0.000 2.270 104 N HA -0.095 4.642 4.740 -0.005 0.000 0.181 104 N C 1.845 177.327 175.510 -0.046 0.000 1.016 104 N CA 0.868 53.892 53.050 -0.044 0.000 0.870 104 N CB -0.092 38.382 38.487 -0.021 0.000 0.979 104 N HN 0.039 nan 8.380 nan 0.000 0.431 105 V N 1.590 121.457 119.914 -0.079 0.000 2.295 105 V HA -0.157 3.960 4.120 -0.005 0.000 0.246 105 V C 2.180 178.236 176.094 -0.065 0.000 1.049 105 V CA 1.256 63.515 62.300 -0.069 0.000 1.024 105 V CB -0.286 31.481 31.823 -0.093 0.000 0.648 105 V HN 0.199 nan 8.190 nan 0.000 0.447 106 I N -0.775 119.706 120.570 -0.149 0.000 2.333 106 I HA -0.154 4.013 4.170 -0.005 0.000 0.246 106 I C 2.335 178.470 176.117 0.029 0.000 1.106 106 I CA 0.880 62.094 61.300 -0.143 0.000 1.411 106 I CB -0.356 37.398 38.000 -0.409 0.000 1.082 106 I HN 0.283 nan 8.210 nan 0.000 0.420 107 L N 0.995 122.232 121.223 0.025 0.000 2.012 107 L HA -0.258 4.079 4.340 -0.005 0.000 0.210 107 L C 2.597 179.560 176.870 0.156 0.000 1.073 107 L CA 1.914 56.846 54.840 0.152 0.000 0.748 107 L CB -0.950 41.156 42.059 0.079 0.000 0.891 107 L HN 0.292 nan 8.230 nan 0.000 0.431 108 Q N -0.314 119.539 119.800 0.088 0.000 2.112 108 Q HA -0.254 4.082 4.340 -0.005 0.000 0.206 108 Q C 2.267 178.327 176.000 0.100 0.000 0.987 108 Q CA 1.675 57.523 55.803 0.076 0.000 0.858 108 Q CB -0.228 28.535 28.738 0.040 0.000 0.905 108 Q HN 0.478 nan 8.270 nan 0.000 0.420 109 R N -0.021 120.561 120.500 0.136 0.000 2.081 109 R HA -0.049 4.288 4.340 -0.005 0.000 0.235 109 R C 2.271 178.715 176.300 0.241 0.000 1.131 109 R CA 1.263 57.476 56.100 0.187 0.000 0.960 109 R CB -0.912 29.551 30.300 0.272 0.000 0.856 109 R HN 0.398 nan 8.270 nan 0.000 0.436 110 A N 1.065 124.098 122.820 0.355 0.000 1.902 110 A HA -0.203 4.114 4.320 -0.005 0.000 0.217 110 A C 2.165 179.810 177.584 0.101 0.000 1.181 110 A CA 1.304 53.520 52.037 0.299 0.000 0.623 110 A CB -0.401 18.785 19.000 0.309 0.000 0.818 110 A HN 0.363 nan 8.150 nan 0.000 0.443 111 Q N -1.750 118.126 119.800 0.127 0.000 2.084 111 Q HA -0.185 4.152 4.340 -0.005 0.000 0.202 111 Q C 2.133 178.140 176.000 0.012 0.000 0.978 111 Q CA 1.771 57.622 55.803 0.080 0.000 0.844 111 Q CB -0.245 28.550 28.738 0.094 0.000 0.898 111 Q HN 0.650 nan 8.270 nan 0.000 0.426 112 M N 0.188 119.795 119.600 0.011 0.000 2.080 112 M HA -0.165 4.312 4.480 -0.005 0.000 0.260 112 M C 1.758 178.008 176.300 -0.083 0.000 1.068 112 M CA 1.569 56.856 55.300 -0.022 0.000 1.109 112 M CB -0.047 32.546 32.600 -0.011 0.000 1.342 112 M HN 0.163 nan 8.290 nan 0.000 0.405 113 I N -0.722 119.757 120.570 -0.152 0.000 2.179 113 I HA -0.268 3.899 4.170 -0.005 0.000 0.242 113 I C 2.389 178.160 176.117 -0.577 0.000 1.088 113 I CA 1.235 62.305 61.300 -0.384 0.000 1.357 113 I CB -0.692 37.021 38.000 -0.479 0.000 1.051 113 I HN 0.328 nan 8.210 nan 0.000 0.409 114 A N -0.326 122.260 122.820 -0.391 0.000 1.902 114 A HA -0.254 4.063 4.320 -0.005 0.000 0.217 114 A C 2.490 179.907 177.584 -0.279 0.000 1.181 114 A CA 2.258 54.127 52.037 -0.280 0.000 0.623 114 A CB -0.884 18.092 19.000 -0.040 0.000 0.818 114 A HN 0.401 nan 8.150 nan 0.000 0.443 115 S N -1.343 114.265 115.700 -0.152 0.000 2.368 115 S HA -0.245 4.222 4.470 -0.005 0.000 0.225 115 S C 2.045 176.611 174.600 -0.058 0.000 1.030 115 S CA 1.607 59.752 58.200 -0.092 0.000 0.999 115 S CB -0.630 62.552 63.200 -0.029 0.000 0.844 115 S HN 0.786 nan 8.310 nan 0.000 0.459 116 H N -0.394 118.592 119.070 -0.139 0.000 2.326 116 H HA -0.070 4.483 4.556 -0.006 0.000 0.301 116 H C 1.941 177.299 175.328 0.050 0.000 1.081 116 H CA 1.729 57.741 56.048 -0.060 0.000 1.334 116 H CB -0.567 29.151 29.762 -0.074 0.000 1.385 116 H HN 0.588 nan 8.280 nan 0.000 0.504 117 F N 1.266 120.994 119.950 -0.371 0.000 2.095 117 F HA -0.263 4.261 4.527 -0.005 0.000 0.298 117 F C 2.951 178.500 175.800 -0.419 0.000 1.104 117 F CA 1.041 58.788 58.000 -0.422 0.000 1.232 117 F CB -0.079 38.757 39.000 -0.273 0.000 0.987 117 F HN 0.331 nan 8.300 nan 0.000 0.475 118 Q N 0.084 119.713 119.800 -0.285 0.000 2.079 118 Q HA -0.174 4.163 4.340 -0.005 0.000 0.200 118 Q C 1.781 177.779 176.000 -0.002 0.000 0.974 118 Q CA 1.190 56.874 55.803 -0.199 0.000 0.840 118 Q CB -0.238 28.305 28.738 -0.325 0.000 0.898 118 Q HN 0.334 nan 8.270 nan 0.000 0.430 119 N N -0.117 118.559 118.700 -0.040 0.000 2.289 119 N HA -0.096 4.641 4.740 -0.005 0.000 0.184 119 N C 1.437 176.925 175.510 -0.037 0.000 1.016 119 N CA 1.072 54.121 53.050 0.000 0.000 0.872 119 N CB 0.021 38.518 38.487 0.017 0.000 0.973 119 N HN 0.242 nan 8.380 nan 0.000 0.433 120 M N -0.358 119.168 119.600 -0.124 0.000 2.394 120 M HA 0.142 4.619 4.480 -0.005 0.000 0.266 120 M C 1.759 177.932 176.300 -0.212 0.000 1.098 120 M CA 0.649 55.850 55.300 -0.166 0.000 1.149 120 M CB -0.403 32.041 32.600 -0.260 0.000 1.369 120 M HN 0.068 nan 8.290 nan 0.000 0.450 121 L N -1.962 119.084 121.223 -0.296 0.000 2.416 121 L HA 0.033 4.370 4.340 -0.005 0.000 0.216 121 L C -0.296 176.088 176.870 -0.810 0.000 1.098 121 L CA 0.253 54.736 54.840 -0.594 0.000 0.840 121 L CB 0.162 41.735 42.059 -0.810 0.000 0.981 121 L HN 0.101 nan 8.230 nan 0.000 0.462 122 Y N -1.281 118.941 120.300 -0.131 0.000 2.406 122 Y HA 0.240 4.786 4.550 -0.006 0.000 0.340 122 Y C 0.773 176.650 175.900 -0.038 0.000 0.975 122 Y CA -0.842 57.187 58.100 -0.119 0.000 1.056 122 Y CB 1.738 40.095 38.460 -0.172 0.000 1.210 122 Y HN -0.249 nan 8.280 nan 0.000 0.448 123 K N 1.647 122.114 120.400 0.112 0.000 2.076 123 K HA -0.104 4.213 4.320 -0.005 0.000 0.204 123 K C 0.136 176.875 176.600 0.231 0.000 1.051 123 K CA 1.444 57.807 56.287 0.127 0.000 0.949 123 K CB 0.018 32.576 32.500 0.097 0.000 0.726 123 K HN 0.911 nan 8.250 nan 0.000 0.443 124 Y N -2.251 118.093 120.300 0.074 0.000 4.894 124 Y HA -0.338 4.208 4.550 -0.006 0.000 0.270 124 Y C 0.855 176.771 175.900 0.028 0.000 0.930 124 Y CA 0.175 58.300 58.100 0.041 0.000 1.814 124 Y CB -1.351 37.123 38.460 0.024 0.000 1.235 124 Y HN 0.334 nan 8.280 nan 0.000 0.480 125 G N -1.101 107.812 108.800 0.188 0.000 2.672 125 G HA2 0.441 4.398 3.960 -0.005 0.000 0.200 125 G HA3 0.441 4.398 3.960 -0.005 0.000 0.200 125 G C 1.194 176.144 174.900 0.083 0.000 1.819 125 G CA 0.732 45.900 45.100 0.113 0.000 0.902 125 G HN 0.843 nan 8.290 nan 0.000 0.512 126 G N -2.837 106.010 108.800 0.077 0.000 3.468 126 G HA2 0.329 4.286 3.960 -0.005 0.000 0.116 126 G HA3 0.329 4.286 3.960 -0.005 0.000 0.116 126 G C 0.073 175.045 174.900 0.121 0.000 1.119 126 G CA 0.690 45.829 45.100 0.065 0.000 1.377 126 G HN 0.823 nan 8.290 nan 0.000 0.601 127 H N 0.000 119.074 119.070 0.006 0.000 2.539 127 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 127 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 127 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 127 H HN 0.000 nan 8.280 nan 0.000 0.496