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 1yjn_1_H DATA FIRST_RESID 4 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIKVERGEE L 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.662 176.600 0.103 0.000 0.988 4 K CA 0.000 56.340 56.287 0.089 0.000 0.838 4 K CB 0.000 32.586 32.500 0.144 0.000 1.064 5 P HA 0.098 nan 4.420 nan 0.000 0.268 5 P C -0.090 177.294 177.300 0.140 0.000 1.208 5 P CA -0.204 62.947 63.100 0.085 0.000 0.777 5 P CB 0.558 32.287 31.700 0.049 0.000 0.875 6 A N 1.103 123.988 122.820 0.109 0.000 2.169 6 A HA -0.068 4.252 4.320 -0.000 0.000 0.212 6 A C 2.015 179.664 177.584 0.109 0.000 1.153 6 A CA 1.087 53.207 52.037 0.139 0.000 0.756 6 A CB -1.170 17.882 19.000 0.087 0.000 0.813 6 A HN 0.600 nan 8.150 nan 0.000 0.471 7 S N 0.167 115.900 115.700 0.056 0.000 2.400 7 S HA -0.217 4.253 4.470 -0.000 0.000 0.232 7 S C 1.800 176.374 174.600 -0.044 0.000 1.025 7 S CA 1.744 59.949 58.200 0.008 0.000 0.993 7 S CB -0.656 62.541 63.200 -0.005 0.000 0.808 7 S HN 0.554 nan 8.310 nan 0.000 0.478 8 M N -0.506 119.048 119.600 -0.077 0.000 2.476 8 M HA 0.117 4.597 4.480 -0.000 0.000 0.262 8 M C 0.700 176.625 176.300 -0.626 0.000 1.079 8 M CA 1.145 56.224 55.300 -0.370 0.000 1.104 8 M CB -0.142 32.162 32.600 -0.493 0.000 1.409 8 M HN 0.409 nan 8.290 nan 0.000 0.467 9 Y N -1.562 118.736 120.300 -0.002 0.000 2.666 9 Y HA 0.210 4.760 4.550 -0.000 0.000 0.260 9 Y C 1.897 177.800 175.900 0.006 0.000 1.089 9 Y CA -0.602 57.498 58.100 0.000 0.000 1.246 9 Y CB -0.124 38.340 38.460 0.008 0.000 1.353 9 Y HN 0.109 nan 8.280 nan 0.000 0.558 10 R N 0.434 121.009 120.500 0.124 0.000 2.193 10 R HA -0.025 4.315 4.340 -0.000 0.000 0.229 10 R C -0.615 175.715 176.300 0.051 0.000 1.110 10 R CA 1.120 57.268 56.100 0.080 0.000 0.988 10 R CB -0.385 29.948 30.300 0.055 0.000 0.871 10 R HN 0.121 nan 8.270 nan 0.000 0.458 11 D N 1.363 121.783 120.400 0.032 0.000 2.283 11 D HA 0.186 4.826 4.640 -0.000 0.000 0.248 11 D C 0.352 176.668 176.300 0.027 0.000 1.072 11 D CA -0.296 53.715 54.000 0.018 0.000 0.929 11 D CB 1.552 42.350 40.800 -0.003 0.000 1.182 11 D HN 0.120 nan 8.370 nan 0.000 0.433 12 I N 1.678 122.262 120.570 0.023 0.000 3.261 12 I HA -0.017 4.153 4.170 -0.000 0.000 0.341 12 I C 1.115 177.244 176.117 0.019 0.000 1.355 12 I CA -0.186 61.131 61.300 0.029 0.000 1.070 12 I CB -0.045 37.973 38.000 0.031 0.000 1.742 12 I HN 0.275 nan 8.210 nan 0.000 0.498 13 D N 1.211 121.616 120.400 0.009 0.000 2.271 13 D HA -0.023 4.617 4.640 -0.000 0.000 0.206 13 D C 0.761 177.062 176.300 0.001 0.000 0.967 13 D CA 0.330 54.331 54.000 0.001 0.000 0.867 13 D CB 0.350 41.143 40.800 -0.011 0.000 0.960 13 D HN 0.249 nan 8.370 nan 0.000 0.509 14 K N 1.036 121.436 120.400 0.001 0.000 2.118 14 K HA 0.344 4.664 4.320 -0.000 0.000 0.240 14 K C -2.230 174.384 176.600 0.023 0.000 1.035 14 K CA -1.319 54.967 56.287 -0.002 0.000 0.899 14 K CB 0.145 32.631 32.500 -0.024 0.000 1.085 14 K HN 0.013 nan 8.250 nan 0.000 0.498 15 P HA 0.085 nan 4.420 nan 0.000 0.276 15 P C -1.363 175.999 177.300 0.104 0.000 1.252 15 P CA -0.434 62.701 63.100 0.059 0.000 0.802 15 P CB 0.576 32.313 31.700 0.062 0.000 1.035 16 A N 1.450 124.335 122.820 0.109 0.000 2.491 16 A HA 0.142 4.462 4.320 -0.000 0.000 0.261 16 A C -0.971 176.747 177.584 0.223 0.000 1.101 16 A CA 0.371 52.489 52.037 0.136 0.000 0.772 16 A CB -1.020 18.033 19.000 0.090 0.000 1.043 16 A HN 0.520 nan 8.150 nan 0.000 0.501 17 Y N 3.557 123.898 120.300 0.069 0.000 2.805 17 Y HA 0.390 4.940 4.550 -0.000 0.000 0.339 17 Y C 1.143 177.096 175.900 0.087 0.000 1.012 17 Y CA -0.073 58.078 58.100 0.085 0.000 1.262 17 Y CB 1.113 39.625 38.460 0.088 0.000 1.100 17 Y HN 0.764 nan 8.280 nan 0.000 0.559 18 T N -0.738 113.809 114.554 -0.012 0.000 3.010 18 T HA 0.221 4.571 4.350 -0.000 0.000 0.253 18 T C 0.431 175.090 174.700 -0.068 0.000 0.939 18 T CA -0.326 61.754 62.100 -0.034 0.000 0.910 18 T CB 0.051 68.938 68.868 0.032 0.000 1.226 18 T HN 0.194 nan 8.240 nan 0.000 0.508 19 R N 2.992 123.474 120.500 -0.029 0.000 2.633 19 R HA 0.166 4.506 4.340 -0.000 0.000 0.357 19 R C 0.921 177.197 176.300 -0.039 0.000 0.923 19 R CA 0.006 56.125 56.100 0.032 0.000 1.046 19 R CB -0.487 29.969 30.300 0.260 0.000 0.924 19 R HN 0.552 nan 8.270 nan 0.000 0.413 20 R N 1.858 122.305 120.500 -0.089 0.000 2.307 20 R HA -0.060 4.280 4.340 -0.000 0.000 0.199 20 R C 1.025 177.228 176.300 -0.162 0.000 1.000 20 R CA 0.529 56.565 56.100 -0.108 0.000 1.023 20 R CB 0.310 30.562 30.300 -0.079 0.000 0.908 20 R HN 0.568 nan 8.270 nan 0.000 0.473 21 E N -0.098 119.920 120.200 -0.302 0.000 2.511 21 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 21 E C 0.321 176.511 176.600 -0.684 0.000 1.066 21 E CA 0.926 57.014 56.400 -0.519 0.000 0.871 21 E CB 0.008 29.291 29.700 -0.695 0.000 0.863 21 E HN 0.533 nan 8.360 nan 0.000 0.520 22 Y N -0.223 120.049 120.300 -0.046 0.000 2.459 22 Y HA 0.371 4.921 4.550 -0.000 0.000 0.271 22 Y C 0.974 176.857 175.900 -0.028 0.000 1.063 22 Y CA -0.562 57.520 58.100 -0.030 0.000 1.216 22 Y CB 0.975 39.422 38.460 -0.023 0.000 1.335 22 Y HN -0.143 nan 8.280 nan 0.000 0.550 23 I N 1.540 122.135 120.570 0.041 0.000 2.412 23 I HA 0.433 4.603 4.170 -0.000 0.000 0.296 23 I C -0.116 176.000 176.117 -0.002 0.000 0.987 23 I CA -0.512 60.782 61.300 -0.011 0.000 1.180 23 I CB 1.860 39.734 38.000 -0.211 0.000 1.340 23 I HN 0.021 nan 8.210 nan 0.000 0.455 24 T N 0.608 115.184 114.554 0.038 0.000 2.900 24 T HA 0.646 4.996 4.350 -0.000 0.000 0.303 24 T C 0.247 174.970 174.700 0.038 0.000 1.142 24 T CA -0.137 61.979 62.100 0.026 0.000 1.007 24 T CB 1.859 70.743 68.868 0.028 0.000 1.156 24 T HN 1.092 nan 8.240 nan 0.000 0.490 25 G N 1.566 110.379 108.800 0.023 0.000 2.142 25 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.225 25 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.225 25 G C -0.010 174.902 174.900 0.019 0.000 1.015 25 G CA -0.144 44.971 45.100 0.026 0.000 0.716 25 G HN 1.047 nan 8.290 nan 0.000 0.508 26 I N 1.573 122.146 120.570 0.005 0.000 2.452 26 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 26 I C -1.284 174.822 176.117 -0.018 0.000 1.079 26 I CA -1.701 59.591 61.300 -0.012 0.000 1.387 26 I CB 0.580 38.564 38.000 -0.027 0.000 1.404 26 I HN -0.065 nan 8.210 nan 0.000 0.522 27 P HA 0.083 nan 4.420 nan 0.000 0.269 27 P C 0.262 177.551 177.300 -0.018 0.000 1.209 27 P CA -0.216 62.877 63.100 -0.012 0.000 0.776 27 P CB 0.520 32.217 31.700 -0.005 0.000 0.876 28 G N 1.003 109.821 108.800 0.029 0.000 2.544 28 G HA2 0.229 4.189 3.960 -0.000 0.000 0.242 28 G HA3 0.229 4.189 3.960 -0.000 0.000 0.242 28 G C -0.045 174.920 174.900 0.109 0.000 1.247 28 G CA -0.289 44.839 45.100 0.047 0.000 0.840 28 G HN 0.502 nan 8.290 nan 0.000 0.578 29 S N 0.294 116.061 115.700 0.112 0.000 2.488 29 S HA 0.089 4.559 4.470 -0.000 0.000 0.278 29 S C 1.423 176.157 174.600 0.224 0.000 1.259 29 S CA -0.401 57.939 58.200 0.232 0.000 1.061 29 S CB 0.397 63.672 63.200 0.124 0.000 0.910 29 S HN 0.555 nan 8.310 nan 0.000 0.491 30 K N 4.029 124.580 120.400 0.252 0.000 2.515 30 K HA 0.106 4.426 4.320 -0.000 0.000 0.196 30 K C 0.194 176.767 176.600 -0.044 0.000 1.038 30 K CA 0.435 56.703 56.287 -0.031 0.000 0.967 30 K CB -0.187 32.149 32.500 -0.273 0.000 0.780 30 K HN 0.671 nan 8.250 nan 0.000 0.483 31 I N 1.733 122.292 120.570 -0.019 0.000 2.671 31 I HA -0.115 4.055 4.170 -0.000 0.000 0.285 31 I C 1.561 177.644 176.117 -0.057 0.000 1.148 31 I CA -0.387 60.858 61.300 -0.091 0.000 1.386 31 I CB 0.934 38.821 38.000 -0.189 0.000 1.406 31 I HN 0.151 nan 8.210 nan 0.000 0.540 32 A N 6.503 129.289 122.820 -0.057 0.000 1.851 32 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 32 A C 0.639 178.224 177.584 0.001 0.000 1.195 32 A CA 1.512 53.538 52.037 -0.018 0.000 0.622 32 A CB -0.121 18.870 19.000 -0.016 0.000 0.831 32 A HN 0.825 nan 8.150 nan 0.000 0.444 33 Q N -4.224 115.557 119.800 -0.031 0.000 2.545 33 Q HA 0.544 4.884 4.340 -0.000 0.000 0.273 33 Q C -0.509 175.466 176.000 -0.042 0.000 0.975 33 Q CA -0.444 55.376 55.803 0.028 0.000 0.876 33 Q CB 0.780 29.558 28.738 0.065 0.000 1.472 33 Q HN 0.343 nan 8.270 nan 0.000 0.389 34 H N 0.029 119.086 119.070 -0.022 0.000 2.399 34 H HA 0.189 4.745 4.556 -0.000 0.000 0.300 34 H C -0.235 175.133 175.328 0.066 0.000 1.048 34 H CA 0.675 56.701 56.048 -0.037 0.000 1.370 34 H CB 0.621 30.308 29.762 -0.125 0.000 1.428 34 H HN 0.220 nan 8.280 nan 0.000 0.534 35 K N 1.447 121.974 120.400 0.211 0.000 2.276 35 K HA 0.311 4.631 4.320 -0.000 0.000 0.283 35 K C -0.383 176.301 176.600 0.140 0.000 1.044 35 K CA 0.261 56.651 56.287 0.173 0.000 0.944 35 K CB 1.231 33.819 32.500 0.146 0.000 1.012 35 K HN 0.225 nan 8.250 nan 0.000 0.472 36 M N -0.003 119.690 119.600 0.154 0.000 2.667 36 M HA 0.441 4.921 4.480 -0.000 0.000 0.286 36 M C 0.496 176.872 176.300 0.126 0.000 1.270 36 M CA -0.396 54.993 55.300 0.149 0.000 0.826 36 M CB 2.450 35.166 32.600 0.194 0.000 1.743 36 M HN 0.819 nan 8.290 nan 0.000 0.460 37 G N 1.248 110.074 108.800 0.042 0.000 2.498 37 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.251 37 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.251 37 G C -0.728 174.024 174.900 -0.246 0.000 1.170 37 G CA -0.581 44.300 45.100 -0.366 0.000 0.944 37 G HN 0.688 nan 8.290 nan 0.000 0.567 38 R N 1.504 121.873 120.500 -0.217 0.000 2.391 38 R HA 0.279 4.619 4.340 -0.000 0.000 0.310 38 R C 1.267 177.565 176.300 -0.003 0.000 1.174 38 R CA 0.249 56.299 56.100 -0.083 0.000 1.118 38 R CB 0.483 30.760 30.300 -0.039 0.000 1.134 38 R HN 0.673 nan 8.270 nan 0.000 0.524 39 K N 0.888 121.292 120.400 0.007 0.000 2.569 39 K HA -0.064 4.256 4.320 -0.000 0.000 0.193 39 K C 0.772 177.393 176.600 0.034 0.000 1.026 39 K CA 0.767 57.076 56.287 0.037 0.000 1.093 39 K CB 0.359 32.888 32.500 0.048 0.000 0.849 39 K HN 0.443 nan 8.250 nan 0.000 0.509 40 Q N 0.610 120.426 119.800 0.027 0.000 2.394 40 Q HA 0.091 4.431 4.340 -0.000 0.000 0.218 40 Q C 0.399 176.417 176.000 0.029 0.000 0.907 40 Q CA 0.163 55.979 55.803 0.022 0.000 0.919 40 Q CB 0.472 29.217 28.738 0.011 0.000 1.051 40 Q HN 0.253 nan 8.270 nan 0.000 0.538 41 K N 0.950 121.380 120.400 0.049 0.000 2.118 41 K HA 0.049 4.369 4.320 -0.000 0.000 0.240 41 K C -0.600 176.051 176.600 0.086 0.000 1.035 41 K CA -0.091 56.238 56.287 0.069 0.000 0.899 41 K CB 0.654 33.228 32.500 0.123 0.000 1.085 41 K HN -0.117 nan 8.250 nan 0.000 0.498 42 D N -0.060 120.390 120.400 0.083 0.000 2.299 42 D HA 0.202 4.842 4.640 -0.000 0.000 0.243 42 D C 0.229 176.565 176.300 0.060 0.000 0.982 42 D CA -0.317 53.704 54.000 0.035 0.000 0.924 42 D CB 1.884 42.681 40.800 -0.006 0.000 1.238 42 D HN 0.629 nan 8.370 nan 0.000 0.484 43 A N 0.798 123.499 122.820 -0.199 0.000 2.121 43 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 43 A C 1.293 178.779 177.584 -0.162 0.000 1.154 43 A CA 1.145 52.838 52.037 -0.575 0.000 0.679 43 A CB -0.063 18.106 19.000 -1.385 0.000 0.795 43 A HN 0.431 nan 8.150 nan 0.000 0.458 44 D N 0.270 120.634 120.400 -0.060 0.000 2.277 44 D HA -0.072 4.568 4.640 -0.000 0.000 0.208 44 D C 0.438 176.752 176.300 0.024 0.000 0.962 44 D CA 0.676 54.675 54.000 -0.001 0.000 0.865 44 D CB -0.215 40.577 40.800 -0.013 0.000 0.939 44 D HN 0.383 nan 8.370 nan 0.000 0.510 45 D N -0.193 120.218 120.400 0.019 0.000 2.363 45 D HA -0.060 4.580 4.640 -0.000 0.000 0.226 45 D C -0.066 176.073 176.300 -0.269 0.000 1.020 45 D CA 0.441 54.364 54.000 -0.129 0.000 0.892 45 D CB 0.111 40.780 40.800 -0.219 0.000 0.900 45 D HN 0.289 nan 8.370 nan 0.000 0.531 46 Y N -0.582 119.731 120.300 0.021 0.000 2.377 46 Y HA 0.270 4.820 4.550 -0.000 0.000 0.339 46 Y C -1.489 174.462 175.900 0.085 0.000 1.011 46 Y CA -2.290 55.855 58.100 0.075 0.000 1.093 46 Y CB 1.630 40.179 38.460 0.147 0.000 1.201 46 Y HN -0.237 nan 8.280 nan 0.000 0.455 47 P HA -0.052 nan 4.420 nan 0.000 0.217 47 P C -0.441 176.959 177.300 0.166 0.000 1.154 47 P CA 0.932 64.118 63.100 0.142 0.000 0.841 47 P CB 0.440 32.199 31.700 0.097 0.000 0.788 48 V N 0.845 120.879 119.914 0.200 0.000 2.427 48 V HA 0.340 4.460 4.120 -0.000 0.000 0.286 48 V C -0.042 176.164 176.094 0.185 0.000 1.034 48 V CA -0.372 62.023 62.300 0.159 0.000 0.893 48 V CB 1.286 33.176 31.823 0.113 0.000 0.982 48 V HN 0.006 nan 8.190 nan 0.000 0.452 49 Q N 4.785 124.668 119.800 0.138 0.000 2.337 49 Q HA 0.578 4.918 4.340 -0.000 0.000 0.260 49 Q C -1.752 174.258 176.000 0.016 0.000 0.982 49 Q CA -0.404 55.453 55.803 0.089 0.000 0.734 49 Q CB 1.652 30.526 28.738 0.226 0.000 1.272 49 Q HN 0.779 nan 8.270 nan 0.000 0.461 50 I N 2.225 122.772 120.570 -0.039 0.000 2.406 50 I HA 0.423 4.593 4.170 -0.000 0.000 0.290 50 I C -0.377 175.880 176.117 0.233 0.000 0.999 50 I CA -0.595 60.747 61.300 0.070 0.000 1.124 50 I CB 2.198 40.217 38.000 0.031 0.000 1.289 50 I HN 0.468 nan 8.210 nan 0.000 0.441 51 S N 5.715 121.548 115.700 0.221 0.000 2.607 51 S HA 0.628 5.098 4.470 -0.000 0.000 0.303 51 S C -0.803 173.819 174.600 0.037 0.000 1.086 51 S CA -0.601 57.690 58.200 0.151 0.000 0.995 51 S CB 2.259 65.487 63.200 0.046 0.000 1.084 51 S HN 0.399 nan 8.310 nan 0.000 0.507 52 L N 2.699 123.752 121.223 -0.282 0.000 2.287 52 L HA 0.600 4.940 4.340 -0.000 0.000 0.287 52 L C -1.325 175.476 176.870 -0.116 0.000 1.022 52 L CA -0.238 54.412 54.840 -0.316 0.000 0.814 52 L CB 0.266 41.935 42.059 -0.651 0.000 1.217 52 L HN 0.593 nan 8.230 nan 0.000 0.420 53 I N 5.744 126.286 120.570 -0.046 0.000 2.339 53 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 53 I C -0.373 175.727 176.117 -0.029 0.000 0.994 53 I CA -1.003 60.279 61.300 -0.029 0.000 1.191 53 I CB 1.780 39.774 38.000 -0.010 0.000 1.343 53 I HN 0.210 nan 8.210 nan 0.000 0.458 54 V N 6.960 126.857 119.914 -0.030 0.000 2.439 54 V HA 0.034 4.154 4.120 -0.000 0.000 0.271 54 V C 1.230 177.308 176.094 -0.026 0.000 1.040 54 V CA 0.162 62.446 62.300 -0.027 0.000 1.002 54 V CB 0.700 32.509 31.823 -0.023 0.000 1.000 54 V HN 0.797 nan 8.190 nan 0.000 0.477 55 E N 3.036 123.215 120.200 -0.035 0.000 2.358 55 E HA 0.006 4.356 4.350 -0.000 0.000 0.195 55 E C 0.151 176.737 176.600 -0.023 0.000 1.010 55 E CA 0.474 56.855 56.400 -0.031 0.000 0.856 55 E CB 0.446 30.119 29.700 -0.045 0.000 0.795 55 E HN 0.746 nan 8.360 nan 0.000 0.504 56 E N 0.343 120.531 120.200 -0.020 0.000 2.266 56 E HA 0.231 4.581 4.350 -0.000 0.000 0.268 56 E C -1.080 175.517 176.600 -0.005 0.000 0.879 56 E CA -0.428 55.964 56.400 -0.013 0.000 0.762 56 E CB 2.067 31.758 29.700 -0.014 0.000 1.199 56 E HN -0.186 nan 8.360 nan 0.000 0.422 57 T N 2.126 116.680 114.554 -0.000 0.000 2.799 57 T HA 0.316 4.666 4.350 -0.000 0.000 0.296 57 T C -0.015 174.691 174.700 0.010 0.000 0.947 57 T CA -0.236 61.867 62.100 0.006 0.000 1.141 57 T CB 0.004 68.877 68.868 0.008 0.000 0.891 57 T HN 0.347 nan 8.240 nan 0.000 0.533 58 V N 1.657 121.580 119.914 0.015 0.000 3.096 58 V HA 0.641 4.761 4.120 -0.000 0.000 0.310 58 V C -1.517 174.597 176.094 0.033 0.000 1.438 58 V CA -1.313 61.001 62.300 0.023 0.000 1.042 58 V CB 2.109 33.944 31.823 0.020 0.000 1.069 58 V HN 0.625 nan 8.190 nan 0.000 0.470 59 Q N 0.745 120.572 119.800 0.045 0.000 2.340 59 Q HA 0.745 5.085 4.340 -0.000 0.000 0.268 59 Q C -1.664 174.369 176.000 0.054 0.000 1.031 59 Q CA -0.576 55.262 55.803 0.057 0.000 0.804 59 Q CB 2.687 31.474 28.738 0.081 0.000 1.286 59 Q HN 0.665 nan 8.270 nan 0.000 0.448 60 L N 2.807 124.054 121.223 0.041 0.000 2.342 60 L HA 0.518 4.858 4.340 -0.000 0.000 0.276 60 L C -0.044 176.850 176.870 0.039 0.000 0.997 60 L CA -0.795 54.065 54.840 0.034 0.000 0.838 60 L CB 1.325 43.391 42.059 0.011 0.000 1.224 60 L HN 0.386 nan 8.230 nan 0.000 0.416 61 R N 1.860 122.390 120.500 0.049 0.000 2.623 61 R HA 0.018 4.358 4.340 -0.000 0.000 0.271 61 R C 1.254 177.639 176.300 0.143 0.000 1.043 61 R CA -0.452 55.699 56.100 0.085 0.000 1.083 61 R CB 0.538 30.869 30.300 0.052 0.000 0.974 61 R HN 0.643 nan 8.270 nan 0.000 0.436 62 H N 2.085 121.116 119.070 -0.065 0.000 2.492 62 H HA -0.108 4.448 4.556 -0.000 0.000 0.296 62 H C 1.602 176.894 175.328 -0.061 0.000 1.095 62 H CA 1.617 57.624 56.048 -0.068 0.000 1.281 62 H CB -0.682 29.043 29.762 -0.062 0.000 1.374 62 H HN 0.807 nan 8.280 nan 0.000 0.545 63 G N -0.089 108.525 108.800 -0.310 0.000 2.432 63 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 63 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 63 G C 1.794 176.613 174.900 -0.134 0.000 1.135 63 G CA 0.889 45.794 45.100 -0.325 0.000 0.767 63 G HN 0.521 nan 8.290 nan 0.000 0.550 64 S N 0.057 115.723 115.700 -0.058 0.000 2.404 64 S HA 0.099 4.569 4.470 -0.000 0.000 0.223 64 S C 2.251 176.849 174.600 -0.003 0.000 1.040 64 S CA 0.025 58.215 58.200 -0.017 0.000 0.957 64 S CB -0.066 63.141 63.200 0.011 0.000 0.826 64 S HN 0.116 nan 8.310 nan 0.000 0.491 65 L N 1.969 123.182 121.223 -0.018 0.000 1.990 65 L HA -0.121 4.219 4.340 -0.000 0.000 0.213 65 L C 2.599 179.463 176.870 -0.009 0.000 1.072 65 L CA 1.925 56.748 54.840 -0.028 0.000 0.755 65 L CB -1.643 40.355 42.059 -0.102 0.000 0.889 65 L HN 0.319 nan 8.230 nan 0.000 0.432 66 E N 0.151 120.314 120.200 -0.062 0.000 2.017 66 E HA -0.171 4.178 4.350 -0.000 0.000 0.193 66 E C 2.189 178.770 176.600 -0.032 0.000 0.997 66 E CA 1.644 58.005 56.400 -0.064 0.000 0.804 66 E CB -0.284 29.353 29.700 -0.106 0.000 0.757 66 E HN 0.310 nan 8.360 nan 0.000 0.448 67 A N 0.405 123.199 122.820 -0.042 0.000 1.884 67 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 67 A C 2.489 180.065 177.584 -0.013 0.000 1.197 67 A CA 3.422 55.441 52.037 -0.031 0.000 0.637 67 A CB -1.337 17.644 19.000 -0.032 0.000 0.827 67 A HN 0.508 nan 8.150 nan 0.000 0.450 68 S N -0.750 114.962 115.700 0.020 0.000 2.336 68 S HA -0.151 4.319 4.470 -0.000 0.000 0.216 68 S C 2.080 176.673 174.600 -0.011 0.000 1.032 68 S CA 1.048 59.262 58.200 0.023 0.000 0.973 68 S CB -0.632 62.633 63.200 0.107 0.000 0.888 68 S HN 0.559 nan 8.310 nan 0.000 0.455 69 R N 0.759 121.339 120.500 0.134 0.000 2.133 69 R HA -0.137 4.203 4.340 -0.000 0.000 0.247 69 R C 2.213 178.494 176.300 -0.031 0.000 1.151 69 R CA 1.608 57.773 56.100 0.108 0.000 0.971 69 R CB -0.870 29.608 30.300 0.296 0.000 0.866 69 R HN 0.508 nan 8.270 nan 0.000 0.447 70 L N 0.835 122.048 121.223 -0.017 0.000 1.937 70 L HA -0.172 4.168 4.340 -0.000 0.000 0.213 70 L C 2.451 179.293 176.870 -0.047 0.000 1.077 70 L CA 2.540 57.362 54.840 -0.029 0.000 0.758 70 L CB -0.916 41.127 42.059 -0.027 0.000 0.888 70 L HN 0.318 nan 8.230 nan 0.000 0.433 71 S N -0.599 115.069 115.700 -0.053 0.000 2.484 71 S HA -0.194 4.276 4.470 -0.000 0.000 0.250 71 S C 1.786 176.337 174.600 -0.082 0.000 0.995 71 S CA 1.059 59.223 58.200 -0.061 0.000 0.967 71 S CB -0.822 62.337 63.200 -0.069 0.000 0.752 71 S HN 0.548 nan 8.310 nan 0.000 0.517 72 A N 2.345 125.093 122.820 -0.121 0.000 1.862 72 A HA 0.114 4.434 4.320 -0.000 0.000 0.211 72 A C 2.203 179.715 177.584 -0.120 0.000 1.220 72 A CA 0.897 52.842 52.037 -0.154 0.000 0.616 72 A CB -1.012 17.816 19.000 -0.287 0.000 0.878 72 A HN 0.632 nan 8.150 nan 0.000 0.453 73 N N -0.473 118.161 118.700 -0.111 0.000 2.166 73 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 73 N C 2.038 177.522 175.510 -0.044 0.000 1.019 73 N CA 0.986 53.991 53.050 -0.074 0.000 0.856 73 N CB -0.156 38.334 38.487 0.006 0.000 0.993 73 N HN 0.451 nan 8.380 nan 0.000 0.426 74 R N -0.206 120.280 120.500 -0.024 0.000 2.127 74 R HA -0.209 4.131 4.340 -0.000 0.000 0.238 74 R C 2.065 178.362 176.300 -0.005 0.000 1.134 74 R CA 1.598 57.693 56.100 -0.008 0.000 0.975 74 R CB -0.295 30.001 30.300 -0.006 0.000 0.865 74 R HN 0.399 nan 8.270 nan 0.000 0.447 75 H N 0.267 119.267 119.070 -0.116 0.000 2.317 75 H HA 0.025 4.581 4.556 -0.000 0.000 0.304 75 H C 2.035 177.262 175.328 -0.168 0.000 1.067 75 H CA 1.701 57.672 56.048 -0.128 0.000 1.352 75 H CB -0.286 29.392 29.762 -0.140 0.000 1.398 75 H HN 0.088 nan 8.280 nan 0.000 0.510 76 L N -0.023 121.038 121.223 -0.270 0.000 2.051 76 L HA -0.236 4.104 4.340 -0.000 0.000 0.214 76 L C 2.506 179.199 176.870 -0.295 0.000 1.076 76 L CA 1.583 56.136 54.840 -0.478 0.000 0.758 76 L CB -0.515 41.029 42.059 -0.860 0.000 0.890 76 L HN 0.378 nan 8.230 nan 0.000 0.433 77 I N -0.170 120.331 120.570 -0.114 0.000 2.163 77 I HA -0.351 3.819 4.170 -0.000 0.000 0.243 77 I C 2.735 178.796 176.117 -0.093 0.000 1.085 77 I CA 1.519 62.818 61.300 -0.001 0.000 1.347 77 I CB -0.282 37.732 38.000 0.023 0.000 1.044 77 I HN 0.270 nan 8.210 nan 0.000 0.408 78 K N 0.610 120.913 120.400 -0.161 0.000 2.097 78 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 78 K C 1.811 178.256 176.600 -0.258 0.000 1.049 78 K CA 1.416 57.596 56.287 -0.179 0.000 0.933 78 K CB 0.138 32.544 32.500 -0.157 0.000 0.717 78 K HN 0.242 nan 8.250 nan 0.000 0.442 79 E N -0.104 119.837 120.200 -0.432 0.000 2.340 79 E HA 0.031 4.381 4.350 -0.000 0.000 0.194 79 E C 0.966 177.306 176.600 -0.434 0.000 0.996 79 E CA 0.440 56.529 56.400 -0.520 0.000 0.869 79 E CB 0.606 29.790 29.700 -0.860 0.000 0.835 79 E HN 0.351 nan 8.360 nan 0.000 0.493 80 L N 0.149 121.209 121.223 -0.271 0.000 3.202 80 L HA 0.360 4.700 4.340 -0.000 0.000 0.278 80 L C 0.611 177.484 176.870 0.005 0.000 1.268 80 L CA -0.289 54.491 54.840 -0.100 0.000 1.034 80 L CB 0.275 42.356 42.059 0.036 0.000 1.407 80 L HN -0.013 nan 8.230 nan 0.000 0.581 81 G N 1.098 109.875 108.800 -0.038 0.000 2.880 81 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.617 81 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.617 81 G C 0.296 175.210 174.900 0.024 0.000 1.493 81 G CA -0.163 44.930 45.100 -0.013 0.000 0.916 81 G HN 0.485 nan 8.290 nan 0.000 0.553 82 E N 0.399 120.602 120.200 0.006 0.000 2.478 82 E HA 0.070 4.420 4.350 -0.000 0.000 0.198 82 E C 1.224 177.815 176.600 -0.016 0.000 1.046 82 E CA 1.202 57.609 56.400 0.010 0.000 0.870 82 E CB 0.132 29.831 29.700 -0.001 0.000 0.818 82 E HN 0.620 nan 8.360 nan 0.000 0.527 83 E N -0.142 120.037 120.200 -0.034 0.000 3.521 83 E HA 0.142 4.492 4.350 -0.000 0.000 0.183 83 E C 0.109 176.651 176.600 -0.097 0.000 0.981 83 E CA -0.447 55.901 56.400 -0.086 0.000 1.349 83 E CB 1.103 30.769 29.700 -0.056 0.000 1.102 83 E HN 0.123 nan 8.360 nan 0.000 0.449 84 G N 0.751 109.509 108.800 -0.070 0.000 2.750 84 G HA2 -0.074 3.885 3.960 -0.000 0.000 0.250 84 G HA3 -0.074 3.885 3.960 -0.000 0.000 0.250 84 G C -0.134 174.726 174.900 -0.067 0.000 1.230 84 G CA -0.202 44.901 45.100 0.005 0.000 0.883 84 G HN 0.097 nan 8.290 nan 0.000 0.573 85 D N -0.255 120.194 120.400 0.082 0.000 2.631 85 D HA 0.403 5.043 4.640 -0.000 0.000 0.227 85 D C -0.551 175.966 176.300 0.362 0.000 1.146 85 D CA -0.147 53.951 54.000 0.164 0.000 1.009 85 D CB -0.395 40.499 40.800 0.158 0.000 1.057 85 D HN 0.378 nan 8.370 nan 0.000 0.509 86 Y N -1.195 119.200 120.300 0.158 0.000 2.705 86 Y HA 0.582 5.132 4.550 -0.000 0.000 0.332 86 Y C -1.709 174.128 175.900 -0.106 0.000 1.221 86 Y CA -1.563 56.504 58.100 -0.055 0.000 1.059 86 Y CB 1.036 39.459 38.460 -0.061 0.000 1.298 86 Y HN -0.009 nan 8.280 nan 0.000 0.459 87 K N 2.361 122.824 120.400 0.105 0.000 2.670 87 K HA 0.435 4.755 4.320 -0.000 0.000 0.274 87 K C -2.000 174.758 176.600 0.264 0.000 1.068 87 K CA -0.675 55.698 56.287 0.144 0.000 0.967 87 K CB 1.586 34.101 32.500 0.025 0.000 1.297 87 K HN 0.986 nan 8.250 nan 0.000 0.477 88 M N 2.189 121.968 119.600 0.299 0.000 2.444 88 M HA 0.451 4.931 4.480 -0.000 0.000 0.319 88 M C -1.225 175.236 176.300 0.267 0.000 1.183 88 M CA 0.158 55.591 55.300 0.223 0.000 1.032 88 M CB 2.157 34.859 32.600 0.170 0.000 1.569 88 M HN 0.747 nan 8.290 nan 0.000 0.468 89 T N 3.949 118.676 114.554 0.288 0.000 2.952 89 T HA 0.431 4.781 4.350 -0.000 0.000 0.305 89 T C -1.522 173.330 174.700 0.253 0.000 1.064 89 T CA -0.610 61.656 62.100 0.277 0.000 1.008 89 T CB 1.567 70.599 68.868 0.273 0.000 1.078 89 T HN 0.617 nan 8.240 nan 0.000 0.459 90 L N 4.802 126.121 121.223 0.160 0.000 2.270 90 L HA 0.442 4.782 4.340 -0.000 0.000 0.286 90 L C 1.479 178.373 176.870 0.039 0.000 1.059 90 L CA -0.306 54.459 54.840 -0.126 0.000 0.839 90 L CB 0.274 42.163 42.059 -0.284 0.000 1.221 90 L HN 0.634 nan 8.230 nan 0.000 0.431 91 R N 1.953 122.450 120.500 -0.006 0.000 2.299 91 R HA 0.171 4.511 4.340 -0.000 0.000 0.197 91 R C -0.192 176.219 176.300 0.185 0.000 0.971 91 R CA -0.016 56.159 56.100 0.126 0.000 1.030 91 R CB -0.086 30.271 30.300 0.095 0.000 0.932 91 R HN 0.314 nan 8.270 nan 0.000 0.477 92 K N 1.305 121.740 120.400 0.059 0.000 2.138 92 K HA 0.360 4.680 4.320 -0.000 0.000 0.263 92 K C -0.985 175.686 176.600 0.119 0.000 0.965 92 K CA -0.698 55.668 56.287 0.131 0.000 0.868 92 K CB 1.089 33.589 32.500 0.001 0.000 1.083 92 K HN -0.131 nan 8.250 nan 0.000 0.443 93 F N 2.413 122.353 119.950 -0.017 0.000 2.532 93 F HA 0.323 4.850 4.527 -0.000 0.000 0.321 93 F C -1.771 173.844 175.800 -0.309 0.000 1.089 93 F CA -2.416 55.490 58.000 -0.156 0.000 0.926 93 F CB 1.749 40.508 39.000 -0.403 0.000 1.168 93 F HN 0.278 nan 8.300 nan 0.000 0.459 94 P HA 0.109 nan 4.420 nan 0.000 0.268 94 P C -0.040 177.173 177.300 -0.145 0.000 1.541 94 P CA 0.215 63.264 63.100 -0.084 0.000 1.093 94 P CB 0.143 31.813 31.700 -0.050 0.000 1.551 95 H N 0.764 119.882 119.070 0.080 0.000 2.486 95 H HA 0.041 4.597 4.556 -0.000 0.000 0.287 95 H C 0.864 176.212 175.328 0.033 0.000 1.010 95 H CA 0.438 56.514 56.048 0.048 0.000 1.324 95 H CB 0.270 30.057 29.762 0.043 0.000 1.446 95 H HN 0.378 nan 8.280 nan 0.000 0.537 96 Q N 2.085 121.982 119.800 0.161 0.000 2.281 96 Q HA 0.167 4.507 4.340 -0.000 0.000 0.267 96 Q C -0.767 175.298 176.000 0.109 0.000 1.053 96 Q CA -0.090 55.797 55.803 0.140 0.000 0.905 96 Q CB 0.536 29.354 28.738 0.133 0.000 1.195 96 Q HN -0.043 nan 8.270 nan 0.000 0.398 97 V N 6.303 126.312 119.914 0.157 0.000 2.583 97 V HA 0.273 4.392 4.120 -0.000 0.000 0.287 97 V C 0.055 176.298 176.094 0.249 0.000 1.051 97 V CA -0.404 61.992 62.300 0.160 0.000 1.010 97 V CB 0.786 32.685 31.823 0.127 0.000 0.988 97 V HN 0.708 nan 8.190 nan 0.000 0.478 98 L N 6.206 127.495 121.223 0.110 0.000 2.322 98 L HA 0.702 5.042 4.340 -0.000 0.000 0.281 98 L C 0.163 177.086 176.870 0.088 0.000 1.014 98 L CA -0.728 54.171 54.840 0.098 0.000 0.815 98 L CB 1.491 43.507 42.059 -0.072 0.000 1.247 98 L HN 0.710 nan 8.230 nan 0.000 0.421 99 R N 1.337 121.887 120.500 0.084 0.000 2.875 99 R HA 0.814 5.154 4.340 -0.000 0.000 0.251 99 R C -1.023 175.324 176.300 0.079 0.000 1.123 99 R CA -0.997 55.108 56.100 0.010 0.000 1.064 99 R CB 1.859 32.037 30.300 -0.204 0.000 1.205 99 R HN 0.604 nan 8.270 nan 0.000 0.503 100 E N 0.655 120.863 120.200 0.013 0.000 2.321 100 E HA 0.099 4.449 4.350 -0.000 0.000 0.281 100 E C -1.547 175.040 176.600 -0.022 0.000 0.910 100 E CA -0.704 55.712 56.400 0.027 0.000 0.770 100 E CB 1.702 31.467 29.700 0.108 0.000 1.225 100 E HN 0.604 nan 8.360 nan 0.000 0.417 101 N N 4.252 122.928 118.700 -0.041 0.000 3.124 101 N HA 0.070 4.810 4.740 -0.000 0.000 0.284 101 N C -0.691 174.815 175.510 -0.006 0.000 1.209 101 N CA -0.176 52.856 53.050 -0.029 0.000 1.149 101 N CB 0.182 38.646 38.487 -0.038 0.000 1.434 101 N HN 0.386 nan 8.380 nan 0.000 0.529 115 G N 1.714 110.520 108.800 0.010 0.000 2.581 115 G HA2 0.175 4.135 3.960 -0.000 0.000 0.194 115 G HA3 0.175 4.135 3.960 -0.000 0.000 0.194 115 G C 0.476 175.380 174.900 0.006 0.000 1.814 115 G CA -0.174 44.930 45.100 0.006 0.000 0.745 115 G HN 0.374 nan 8.290 nan 0.000 0.802 116 M N 1.154 120.758 119.600 0.006 0.000 2.371 116 M HA 0.357 4.837 4.480 -0.000 0.000 0.246 116 M C 0.917 177.226 176.300 0.016 0.000 1.103 116 M CA -0.251 55.054 55.300 0.008 0.000 1.010 116 M CB -0.046 32.556 32.600 0.003 0.000 1.457 116 M HN 0.271 nan 8.290 nan 0.000 0.486 117 R N 1.174 121.684 120.500 0.017 0.000 2.389 117 R HA 0.394 4.734 4.340 -0.000 0.000 0.295 117 R C 0.367 176.685 176.300 0.030 0.000 1.075 117 R CA 0.733 56.845 56.100 0.020 0.000 1.005 117 R CB 0.445 30.755 30.300 0.016 0.000 0.987 117 R HN 0.280 nan 8.270 nan 0.000 0.452 118 A N 3.090 125.933 122.820 0.038 0.000 2.466 118 A HA -0.230 4.090 4.320 -0.000 0.000 0.295 118 A C 0.968 178.598 177.584 0.076 0.000 1.465 118 A CA 0.955 53.026 52.037 0.057 0.000 0.744 118 A CB -1.788 17.240 19.000 0.048 0.000 1.098 118 A HN 1.019 nan 8.150 nan 0.000 0.402 119 A N -0.360 122.506 122.820 0.077 0.000 2.208 119 A HA 0.421 4.741 4.320 -0.000 0.000 0.209 119 A C 0.569 178.205 177.584 0.088 0.000 1.161 119 A CA 0.501 52.576 52.037 0.063 0.000 0.782 119 A CB -0.166 18.854 19.000 0.034 0.000 0.816 119 A HN 1.574 nan 8.150 nan 0.000 0.477 120 F N 1.499 121.442 119.950 -0.012 0.000 2.602 120 F HA 0.375 4.902 4.527 -0.000 0.000 0.385 120 F C 1.215 177.013 175.800 -0.004 0.000 1.063 120 F CA 0.047 58.036 58.000 -0.018 0.000 1.233 120 F CB 0.225 39.219 39.000 -0.010 0.000 1.067 120 F HN 0.160 nan 8.300 nan 0.000 0.564 121 G N 5.317 113.850 108.800 -0.444 0.000 2.651 121 G HA2 0.291 4.251 3.960 -0.000 0.000 0.260 121 G HA3 0.291 4.251 3.960 -0.000 0.000 0.260 121 G C -1.059 173.747 174.900 -0.156 0.000 1.216 121 G CA -0.844 44.104 45.100 -0.253 0.000 0.913 121 G HN 0.840 nan 8.290 nan 0.000 0.535 122 K N -0.484 119.891 120.400 -0.041 0.000 2.138 122 K HA 0.525 4.845 4.320 -0.000 0.000 0.263 122 K C -0.316 176.301 176.600 0.028 0.000 0.965 122 K CA -0.849 55.455 56.287 0.029 0.000 0.868 122 K CB 1.815 34.342 32.500 0.045 0.000 1.083 122 K HN 0.300 nan 8.250 nan 0.000 0.443 123 I N 3.446 124.057 120.570 0.068 0.000 2.741 123 I HA -0.136 4.034 4.170 -0.000 0.000 0.288 123 I C 1.064 177.203 176.117 0.036 0.000 1.192 123 I CA 0.013 61.356 61.300 0.072 0.000 1.426 123 I CB 0.724 38.782 38.000 0.096 0.000 1.367 123 I HN 0.711 nan 8.210 nan 0.000 0.563 124 V N 2.437 122.359 119.914 0.013 0.000 3.497 124 V HA 0.671 4.790 4.120 -0.000 0.000 0.272 124 V C 0.564 176.617 176.094 -0.067 0.000 1.474 124 V CA 0.611 62.903 62.300 -0.014 0.000 1.025 124 V CB 0.166 31.987 31.823 -0.003 0.000 0.820 124 V HN 0.867 nan 8.190 nan 0.000 0.437 125 G N 0.404 109.137 108.800 -0.113 0.000 2.490 125 G HA2 0.586 4.546 3.960 -0.000 0.000 0.308 125 G HA3 0.586 4.546 3.960 -0.000 0.000 0.308 125 G C -0.913 173.841 174.900 -0.243 0.000 1.286 125 G CA 0.233 45.206 45.100 -0.211 0.000 0.825 125 G HN 0.876 nan 8.290 nan 0.000 0.479 126 T N -2.724 111.594 114.554 -0.392 0.000 2.916 126 T HA 0.905 5.255 4.350 -0.000 0.000 0.305 126 T C -0.371 174.227 174.700 -0.171 0.000 1.119 126 T CA 0.114 62.059 62.100 -0.258 0.000 1.008 126 T CB 1.724 70.420 68.868 -0.287 0.000 1.129 126 T HN 2.148 nan 8.240 nan 0.000 0.480 127 A N 1.093 123.882 122.820 -0.051 0.000 2.532 127 A HA 1.013 5.333 4.320 -0.000 0.000 0.290 127 A C -0.744 176.858 177.584 0.030 0.000 1.143 127 A CA -0.872 51.168 52.037 0.005 0.000 0.728 127 A CB 1.360 20.379 19.000 0.032 0.000 1.317 127 A HN 1.708 nan 8.150 nan 0.000 0.414 128 A N 0.757 123.598 122.820 0.036 0.000 2.318 128 A HA 0.672 4.992 4.320 -0.000 0.000 0.317 128 A C -0.189 177.430 177.584 0.059 0.000 1.159 128 A CA -0.601 51.468 52.037 0.053 0.000 0.799 128 A CB 0.511 19.526 19.000 0.025 0.000 1.194 128 A HN 0.702 nan 8.150 nan 0.000 0.479 129 R N 1.675 122.224 120.500 0.082 0.000 2.248 129 R HA 0.436 4.776 4.340 -0.000 0.000 0.328 129 R C -1.117 175.214 176.300 0.052 0.000 1.067 129 R CA -0.152 55.987 56.100 0.065 0.000 0.924 129 R CB 1.061 31.404 30.300 0.072 0.000 1.013 129 R HN 0.441 nan 8.270 nan 0.000 0.454 130 V N 4.517 124.450 119.914 0.032 0.000 2.409 130 V HA 0.135 4.255 4.120 -0.000 0.000 0.291 130 V C -0.080 176.023 176.094 0.015 0.000 1.020 130 V CA -0.959 61.351 62.300 0.018 0.000 0.848 130 V CB 1.718 33.538 31.823 -0.004 0.000 0.990 130 V HN 0.612 nan 8.190 nan 0.000 0.430 131 Q N 2.721 122.530 119.800 0.015 0.000 2.327 131 Q HA 0.489 4.829 4.340 -0.000 0.000 0.254 131 Q C 0.459 176.462 176.000 0.005 0.000 0.952 131 Q CA -0.158 55.652 55.803 0.012 0.000 0.884 131 Q CB 1.452 30.198 28.738 0.013 0.000 1.224 131 Q HN 0.893 nan 8.270 nan 0.000 0.422 132 A N 0.991 123.813 122.820 0.002 0.000 2.565 132 A HA 0.367 4.687 4.320 -0.000 0.000 0.237 132 A C 1.228 178.811 177.584 -0.002 0.000 1.053 132 A CA 0.973 53.008 52.037 -0.003 0.000 0.755 132 A CB -0.405 18.592 19.000 -0.005 0.000 0.980 132 A HN 1.045 nan 8.150 nan 0.000 0.506 133 G N 1.289 110.085 108.800 -0.006 0.000 2.175 133 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.244 133 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.244 133 G C 0.101 175.001 174.900 0.000 0.000 0.982 133 G CA 0.493 45.592 45.100 -0.002 0.000 0.641 133 G HN 0.871 nan 8.290 nan 0.000 0.527 134 E N 0.063 120.261 120.200 -0.003 0.000 2.322 134 E HA 0.487 4.837 4.350 -0.000 0.000 0.257 134 E C 0.181 176.772 176.600 -0.015 0.000 1.155 134 E CA -0.500 55.898 56.400 -0.003 0.000 0.936 134 E CB 0.410 30.110 29.700 -0.001 0.000 1.130 134 E HN 0.472 nan 8.360 nan 0.000 0.465 135 Q N 1.473 121.264 119.800 -0.015 0.000 2.398 135 Q HA 0.147 4.487 4.340 -0.000 0.000 0.251 135 Q C 0.254 176.206 176.000 -0.081 0.000 0.999 135 Q CA -0.247 55.536 55.803 -0.033 0.000 0.874 135 Q CB 1.412 30.148 28.738 -0.003 0.000 1.215 135 Q HN 0.386 nan 8.270 nan 0.000 0.470 136 L N 2.408 123.549 121.223 -0.137 0.000 2.044 136 L HA 0.163 4.503 4.340 -0.000 0.000 0.205 136 L C -0.353 176.223 176.870 -0.490 0.000 1.075 136 L CA 1.819 56.479 54.840 -0.300 0.000 0.747 136 L CB 0.285 42.170 42.059 -0.290 0.000 0.903 136 L HN 0.475 nan 8.230 nan 0.000 0.435 137 F N -1.496 118.328 119.950 -0.211 0.000 2.579 137 F HA 0.564 5.091 4.527 -0.000 0.000 0.324 137 F C -0.143 175.566 175.800 -0.151 0.000 1.058 137 F CA -0.725 57.149 58.000 -0.210 0.000 0.944 137 F CB 1.979 40.724 39.000 -0.425 0.000 1.245 137 F HN -0.434 nan 8.300 nan 0.000 0.477 138 T N 1.588 116.273 114.554 0.219 0.000 3.578 138 T HA 0.601 4.951 4.350 -0.000 0.000 0.329 138 T C -1.085 173.547 174.700 -0.113 0.000 0.913 138 T CA -0.637 61.486 62.100 0.039 0.000 1.029 138 T CB 1.066 69.895 68.868 -0.065 0.000 1.045 138 T HN 0.758 nan 8.240 nan 0.000 0.460 139 A N 3.008 125.771 122.820 -0.096 0.000 2.320 139 A HA 0.915 5.235 4.320 -0.000 0.000 0.334 139 A C -1.531 175.732 177.584 -0.534 0.000 1.147 139 A CA -0.674 51.222 52.037 -0.235 0.000 0.820 139 A CB 0.879 19.768 19.000 -0.184 0.000 1.218 139 A HN 0.773 nan 8.150 nan 0.000 0.482 140 Y N 0.099 120.325 120.300 -0.123 0.000 2.350 140 Y HA 0.540 5.090 4.550 -0.000 0.000 0.338 140 Y C 0.488 176.124 175.900 -0.440 0.000 0.961 140 Y CA -0.602 57.341 58.100 -0.261 0.000 1.100 140 Y CB 1.912 40.141 38.460 -0.384 0.000 1.179 140 Y HN 1.016 nan 8.280 nan 0.000 0.454 141 C N 0.417 119.734 119.300 0.029 0.000 3.340 141 C HA 0.610 5.070 4.460 -0.000 0.000 0.333 141 C C -1.255 173.970 174.990 0.392 0.000 1.464 141 C CA -1.172 57.979 59.018 0.222 0.000 1.337 141 C CB 1.591 29.395 27.740 0.105 0.000 1.740 141 C HN 0.787 nan 8.230 nan 0.000 0.450 142 N N 0.876 119.776 118.700 0.334 0.000 2.498 142 N HA 0.299 5.039 4.740 -0.000 0.000 0.287 142 N C 1.329 176.919 175.510 0.133 0.000 1.097 142 N CA -0.309 52.867 53.050 0.210 0.000 0.973 142 N CB 1.865 40.442 38.487 0.151 0.000 1.153 142 N HN 0.682 nan 8.380 nan 0.000 0.472 143 V N 1.719 121.692 119.914 0.099 0.000 2.571 143 V HA -0.299 3.821 4.120 -0.000 0.000 0.264 143 V C 1.770 177.894 176.094 0.051 0.000 1.121 143 V CA 1.812 64.152 62.300 0.065 0.000 1.127 143 V CB -0.668 31.186 31.823 0.051 0.000 0.695 143 V HN 0.677 nan 8.190 nan 0.000 0.477 144 E N -0.487 119.752 120.200 0.064 0.000 2.102 144 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 144 E C 1.664 178.316 176.600 0.085 0.000 0.971 144 E CA 0.872 57.309 56.400 0.061 0.000 0.821 144 E CB -0.138 29.603 29.700 0.068 0.000 0.777 144 E HN 0.611 nan 8.360 nan 0.000 0.460 145 D N 0.961 121.435 120.400 0.123 0.000 2.363 145 D HA 0.000 4.640 4.640 -0.000 0.000 0.226 145 D C 1.665 178.009 176.300 0.073 0.000 1.020 145 D CA 0.390 54.502 54.000 0.187 0.000 0.892 145 D CB 0.107 40.992 40.800 0.141 0.000 0.900 145 D HN 0.103 nan 8.370 nan 0.000 0.531 146 A N 1.493 124.320 122.820 0.013 0.000 1.903 146 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 146 A C 1.938 179.461 177.584 -0.100 0.000 1.191 146 A CA 1.289 53.300 52.037 -0.043 0.000 0.638 146 A CB -0.263 18.724 19.000 -0.022 0.000 0.823 146 A HN 0.033 nan 8.150 nan 0.000 0.451 147 E N -0.518 119.592 120.200 -0.149 0.000 2.515 147 E HA -0.105 4.245 4.350 -0.000 0.000 0.201 147 E C 1.401 177.835 176.600 -0.277 0.000 1.071 147 E CA 0.609 56.879 56.400 -0.216 0.000 0.880 147 E CB -0.311 29.238 29.700 -0.252 0.000 0.828 147 E HN 0.770 nan 8.360 nan 0.000 0.540 148 H N -0.729 118.289 119.070 -0.086 0.000 2.406 148 H HA 0.088 4.644 4.556 -0.000 0.000 0.304 148 H C 2.143 177.371 175.328 -0.168 0.000 1.042 148 H CA 0.545 56.543 56.048 -0.082 0.000 1.360 148 H CB -0.283 29.402 29.762 -0.129 0.000 1.448 148 H HN -0.001 nan 8.280 nan 0.000 0.553 149 V N 1.825 121.648 119.914 -0.152 0.000 2.490 149 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 149 V C 1.964 177.718 176.094 -0.567 0.000 1.061 149 V CA 1.770 63.809 62.300 -0.434 0.000 1.064 149 V CB -0.266 31.298 31.823 -0.432 0.000 0.670 149 V HN 0.286 nan 8.190 nan 0.000 0.461 150 K N -0.404 119.812 120.400 -0.307 0.000 2.062 150 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 150 K C 2.120 178.624 176.600 -0.161 0.000 1.051 150 K CA 1.560 57.728 56.287 -0.198 0.000 0.941 150 K CB -0.138 32.305 32.500 -0.095 0.000 0.719 150 K HN 0.416 nan 8.250 nan 0.000 0.440 151 E N 1.156 121.264 120.200 -0.153 0.000 2.150 151 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 151 E C 1.643 178.089 176.600 -0.255 0.000 0.985 151 E CA 1.138 57.429 56.400 -0.182 0.000 0.814 151 E CB -0.067 29.558 29.700 -0.126 0.000 0.752 151 E HN 0.279 nan 8.360 nan 0.000 0.466 152 A N -0.409 122.293 122.820 -0.196 0.000 2.015 152 A HA -0.077 4.242 4.320 -0.000 0.000 0.219 152 A C 2.059 179.576 177.584 -0.111 0.000 1.163 152 A CA 0.990 52.913 52.037 -0.190 0.000 0.646 152 A CB -0.729 18.116 19.000 -0.258 0.000 0.806 152 A HN 0.417 nan 8.150 nan 0.000 0.448 153 F N -1.333 118.459 119.950 -0.264 0.000 2.335 153 F HA 0.011 4.538 4.527 -0.000 0.000 0.296 153 F C 2.561 178.105 175.800 -0.426 0.000 1.091 153 F CA 0.462 58.299 58.000 -0.272 0.000 1.399 153 F CB -0.012 38.907 39.000 -0.134 0.000 1.067 153 F HN 0.155 nan 8.300 nan 0.000 0.520 154 R N 1.119 121.429 120.500 -0.317 0.000 2.189 154 R HA -0.100 4.240 4.340 -0.000 0.000 0.223 154 R C 1.992 177.759 176.300 -0.888 0.000 1.092 154 R CA 0.934 56.523 56.100 -0.851 0.000 0.989 154 R CB -0.048 29.997 30.300 -0.425 0.000 0.876 154 R HN 0.278 nan 8.270 nan 0.000 0.457 155 R N -0.759 119.454 120.500 -0.478 0.000 2.112 155 R HA 0.087 4.427 4.340 -0.000 0.000 0.216 155 R C 2.243 178.387 176.300 -0.260 0.000 1.080 155 R CA 0.874 56.769 56.100 -0.341 0.000 0.996 155 R CB -0.083 30.052 30.300 -0.276 0.000 0.902 155 R HN 0.133 nan 8.270 nan 0.000 0.449 156 A N 1.421 124.102 122.820 -0.231 0.000 1.933 156 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 156 A C 1.839 179.418 177.584 -0.009 0.000 1.175 156 A CA 1.292 53.244 52.037 -0.142 0.000 0.628 156 A CB -0.668 18.177 19.000 -0.259 0.000 0.814 156 A HN 0.546 nan 8.150 nan 0.000 0.444 157 Y N -0.882 119.405 120.300 -0.021 0.000 2.578 157 Y HA 0.185 4.735 4.550 -0.000 0.000 0.297 157 Y C 1.215 177.112 175.900 -0.006 0.000 1.176 157 Y CA -0.007 58.089 58.100 -0.007 0.000 1.315 157 Y CB -1.053 37.400 38.460 -0.012 0.000 1.031 157 Y HN 0.234 nan 8.280 nan 0.000 0.524 158 N N 0.959 119.789 118.700 0.216 0.000 2.336 158 N HA 0.025 4.765 4.740 -0.000 0.000 0.189 158 N C 0.260 175.822 175.510 0.087 0.000 1.113 158 N CA 0.287 53.441 53.050 0.174 0.000 0.858 158 N CB 0.172 38.681 38.487 0.037 0.000 0.970 158 N HN 0.498 nan 8.380 nan 0.000 0.471 159 K N 0.649 121.093 120.400 0.073 0.000 2.646 159 K HA 0.296 4.616 4.320 -0.000 0.000 0.206 159 K C -0.214 176.420 176.600 0.056 0.000 1.069 159 K CA 0.017 56.332 56.287 0.046 0.000 1.067 159 K CB 0.781 33.292 32.500 0.018 0.000 0.807 159 K HN 0.161 nan 8.250 nan 0.000 0.482 160 I N -4.315 116.300 120.570 0.074 0.000 2.722 160 I HA 0.299 4.469 4.170 -0.000 0.000 0.295 160 I C 0.907 177.054 176.117 0.050 0.000 1.161 160 I CA -0.958 60.379 61.300 0.061 0.000 1.032 160 I CB 1.992 40.035 38.000 0.072 0.000 1.244 160 I HN -0.246 nan 8.210 nan 0.000 0.421 161 T N 2.151 116.727 114.554 0.037 0.000 2.649 161 T HA -0.085 4.265 4.350 -0.000 0.000 0.268 161 T C -1.109 173.598 174.700 0.012 0.000 1.036 161 T CA 1.990 64.106 62.100 0.027 0.000 1.157 161 T CB -1.467 67.418 68.868 0.029 0.000 0.861 161 T HN 0.657 nan 8.240 nan 0.000 0.445 162 P HA 0.380 nan 4.420 nan 0.000 0.279 162 P C -0.728 176.542 177.300 -0.051 0.000 1.276 162 P CA -0.267 62.822 63.100 -0.019 0.000 0.801 162 P CB 0.845 32.535 31.700 -0.016 0.000 1.127 163 S N -0.711 114.938 115.700 -0.085 0.000 2.616 163 S HA 0.514 4.984 4.470 -0.000 0.000 0.277 163 S C -0.027 174.475 174.600 -0.164 0.000 1.234 163 S CA -0.300 57.799 58.200 -0.168 0.000 1.028 163 S CB 0.309 63.422 63.200 -0.145 0.000 0.988 163 S HN 0.533 nan 8.310 nan 0.000 0.522 164 C N 1.023 120.162 119.300 -0.268 0.000 3.213 164 C HA 0.680 5.140 4.460 -0.000 0.000 0.319 164 C C -0.384 174.522 174.990 -0.140 0.000 1.386 164 C CA -1.128 57.797 59.018 -0.154 0.000 1.494 164 C CB 1.525 29.229 27.740 -0.060 0.000 1.905 164 C HN 0.849 nan 8.230 nan 0.000 0.456 165 R N 0.518 120.994 120.500 -0.040 0.000 2.599 165 R HA 0.675 5.015 4.340 -0.000 0.000 0.295 165 R C -1.355 174.985 176.300 0.067 0.000 0.963 165 R CA -0.419 55.682 56.100 0.003 0.000 0.883 165 R CB 1.388 31.689 30.300 0.002 0.000 1.171 165 R HN 0.584 nan 8.270 nan 0.000 0.450 166 I N 3.013 123.656 120.570 0.120 0.000 2.287 166 I HA 0.182 4.352 4.170 -0.000 0.000 0.290 166 I C -0.064 176.129 176.117 0.128 0.000 1.069 166 I CA -0.253 61.157 61.300 0.182 0.000 1.237 166 I CB 0.819 38.965 38.000 0.243 0.000 1.418 166 I HN 0.353 nan 8.210 nan 0.000 0.481 167 K N 6.720 127.188 120.400 0.112 0.000 2.307 167 K HA 0.445 4.765 4.320 -0.000 0.000 0.263 167 K C -1.012 175.641 176.600 0.088 0.000 0.973 167 K CA -0.549 55.787 56.287 0.082 0.000 0.846 167 K CB 1.714 34.248 32.500 0.056 0.000 1.100 167 K HN 0.290 nan 8.250 nan 0.000 0.438 168 V N 5.182 125.139 119.914 0.071 0.000 2.555 168 V HA 0.010 4.130 4.120 -0.000 0.000 0.286 168 V C 0.866 176.997 176.094 0.062 0.000 1.044 168 V CA 0.096 62.433 62.300 0.063 0.000 1.026 168 V CB 1.145 32.998 31.823 0.049 0.000 0.981 168 V HN 0.890 nan 8.190 nan 0.000 0.480 169 E N 4.759 125.000 120.200 0.069 0.000 2.115 169 E HA 0.120 4.470 4.350 -0.000 0.000 0.213 169 E C 0.518 177.164 176.600 0.078 0.000 0.936 169 E CA 0.108 56.553 56.400 0.075 0.000 0.947 169 E CB 0.087 29.841 29.700 0.091 0.000 1.169 169 E HN 0.681 nan 8.360 nan 0.000 0.497 170 R N 0.543 121.102 120.500 0.097 0.000 2.220 170 R HA 0.628 4.968 4.340 -0.000 0.000 0.340 170 R C 0.087 176.439 176.300 0.086 0.000 1.076 170 R CA -0.030 56.127 56.100 0.094 0.000 0.920 170 R CB 0.441 30.812 30.300 0.119 0.000 1.062 170 R HN 0.288 nan 8.270 nan 0.000 0.469 171 G N 2.932 111.771 108.800 0.066 0.000 2.040 171 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.195 171 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.195 171 G C -0.321 174.606 174.900 0.043 0.000 2.245 171 G CA -0.796 44.339 45.100 0.058 0.000 0.911 171 G HN 0.755 nan 8.290 nan 0.000 0.566 172 E N 0.257 120.480 120.200 0.038 0.000 2.624 172 E HA 0.226 4.576 4.350 -0.000 0.000 0.210 172 E C 0.073 176.689 176.600 0.026 0.000 0.997 172 E CA -0.370 56.048 56.400 0.030 0.000 0.999 172 E CB 0.634 30.351 29.700 0.028 0.000 1.040 172 E HN 0.401 nan 8.360 nan 0.000 0.469 173 E N 1.918 122.135 120.200 0.028 0.000 1.892 173 E HA 0.256 4.606 4.350 -0.000 0.000 0.271 173 E C -0.660 175.952 176.600 0.019 0.000 1.146 173 E CA 0.021 56.435 56.400 0.024 0.000 1.096 173 E CB 0.255 29.972 29.700 0.029 0.000 1.155 173 E HN 0.306 nan 8.360 nan 0.000 0.458 174 L N 0.000 121.232 121.223 0.015 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.846 54.840 0.010 0.000 0.813 174 L CB 0.000 42.065 42.059 0.010 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502