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 2rgv_1_B DATA FIRST_RESID 3 DATA SEQUENCE AHELKEALET LKETGVRITP QRHAILEYLV NSMAXPTADD IYKALEGKFP DATA SEQUENCE NMSVATVYNN LRVFRESGLV KELTYGDASS RFDFVTSDXY XAICENCGKI DATA SEQUENCE VDFHYPGLDE VEQLAAHVTG FKVSHHRLEI YGVCQECSKK ENH 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.502 177.584 -0.137 0.000 1.274 3 A CA 0.000 51.927 52.037 -0.184 0.000 0.836 3 A CB 0.000 18.862 19.000 -0.229 0.000 0.831 4 H N 0.186 119.248 119.070 -0.013 0.000 2.456 4 H HA -0.016 4.574 4.556 0.056 0.000 0.296 4 H C 1.157 176.485 175.328 -0.001 0.000 1.079 4 H CA 1.964 58.009 56.048 -0.005 0.000 1.322 4 H CB -0.016 29.744 29.762 -0.002 0.000 1.388 4 H HN 0.737 nan 8.280 nan 0.000 0.538 5 E N 0.290 120.392 120.200 -0.163 0.000 2.017 5 E HA -0.132 4.252 4.350 0.057 0.000 0.193 5 E C 2.036 178.634 176.600 -0.003 0.000 0.997 5 E CA 1.077 57.476 56.400 -0.002 0.000 0.804 5 E CB -0.130 29.520 29.700 -0.084 0.000 0.757 5 E HN 0.301 nan 8.360 nan 0.000 0.448 6 L N 1.976 123.117 121.223 -0.137 0.000 1.990 6 L HA -0.250 4.124 4.340 0.057 0.000 0.213 6 L C 1.852 178.678 176.870 -0.073 0.000 1.072 6 L CA 1.925 56.661 54.840 -0.174 0.000 0.755 6 L CB -0.445 41.478 42.059 -0.227 0.000 0.889 6 L HN -0.007 nan 8.230 nan 0.000 0.432 7 K N -0.434 119.955 120.400 -0.018 0.000 2.044 7 K HA -0.236 4.119 4.320 0.057 0.000 0.210 7 K C 1.907 178.530 176.600 0.039 0.000 1.049 7 K CA 2.138 58.441 56.287 0.026 0.000 0.927 7 K CB -0.340 32.191 32.500 0.051 0.000 0.713 7 K HN 0.551 nan 8.250 nan 0.000 0.443 8 E N 0.473 120.711 120.200 0.062 0.000 2.106 8 E HA -0.126 4.259 4.350 0.057 0.000 0.192 8 E C 2.103 178.738 176.600 0.058 0.000 0.984 8 E CA 0.801 57.240 56.400 0.066 0.000 0.806 8 E CB -0.089 29.665 29.700 0.090 0.000 0.750 8 E HN 0.335 nan 8.360 nan 0.000 0.458 9 A N 1.399 124.266 122.820 0.078 0.000 1.902 9 A HA -0.142 4.213 4.320 0.057 0.000 0.217 9 A C 2.198 179.794 177.584 0.020 0.000 1.181 9 A CA 0.998 53.077 52.037 0.071 0.000 0.623 9 A CB -0.557 18.510 19.000 0.112 0.000 0.818 9 A HN 0.117 nan 8.150 nan 0.000 0.443 10 L N -0.845 120.381 121.223 0.005 0.000 2.093 10 L HA -0.176 4.198 4.340 0.057 0.000 0.208 10 L C 2.521 179.416 176.870 0.042 0.000 1.085 10 L CA 1.315 56.170 54.840 0.025 0.000 0.755 10 L CB -0.742 41.338 42.059 0.036 0.000 0.904 10 L HN 0.475 nan 8.230 nan 0.000 0.435 11 E N 0.141 120.364 120.200 0.038 0.000 2.045 11 E HA -0.272 4.112 4.350 0.057 0.000 0.212 11 E C 2.034 178.656 176.600 0.037 0.000 1.039 11 E CA 2.352 58.774 56.400 0.036 0.000 0.860 11 E CB -0.359 29.360 29.700 0.032 0.000 0.776 11 E HN 0.446 nan 8.360 nan 0.000 0.467 12 T N 1.886 116.461 114.554 0.036 0.000 2.685 12 T HA -0.209 4.176 4.350 0.057 0.000 0.268 12 T C 1.988 176.720 174.700 0.054 0.000 1.034 12 T CA 1.200 63.323 62.100 0.038 0.000 1.149 12 T CB -0.345 68.543 68.868 0.034 0.000 0.860 12 T HN 0.099 nan 8.240 nan 0.000 0.449 13 L N 0.463 121.726 121.223 0.067 0.000 2.017 13 L HA -0.138 4.236 4.340 0.057 0.000 0.208 13 L C 2.764 179.676 176.870 0.071 0.000 1.073 13 L CA 1.600 56.494 54.840 0.090 0.000 0.745 13 L CB -0.490 41.641 42.059 0.119 0.000 0.894 13 L HN 0.245 nan 8.230 nan 0.000 0.432 14 K N 0.454 120.890 120.400 0.060 0.000 2.057 14 K HA -0.241 4.113 4.320 0.057 0.000 0.207 14 K C 1.960 178.585 176.600 0.041 0.000 1.049 14 K CA 1.513 57.830 56.287 0.051 0.000 0.931 14 K CB 0.018 32.545 32.500 0.046 0.000 0.714 14 K HN 0.160 nan 8.250 nan 0.000 0.440 15 E N -0.390 119.833 120.200 0.038 0.000 2.171 15 E HA -0.174 4.210 4.350 0.057 0.000 0.197 15 E C 1.413 178.031 176.600 0.031 0.000 0.997 15 E CA 1.932 58.351 56.400 0.031 0.000 0.810 15 E CB 0.073 29.790 29.700 0.028 0.000 0.738 15 E HN 0.556 nan 8.360 nan 0.000 0.467 16 T N -3.865 110.712 114.554 0.038 0.000 3.100 16 T HA 0.197 4.581 4.350 0.057 0.000 0.253 16 T C 1.404 176.124 174.700 0.034 0.000 1.118 16 T CA 0.315 62.437 62.100 0.037 0.000 1.058 16 T CB 0.472 69.369 68.868 0.048 0.000 0.953 16 T HN 0.247 nan 8.240 nan 0.000 0.515 17 G N 0.970 109.790 108.800 0.035 0.000 2.176 17 G HA2 -0.202 3.793 3.960 0.057 0.000 0.252 17 G HA3 -0.202 3.793 3.960 0.057 0.000 0.252 17 G C -0.058 174.864 174.900 0.037 0.000 1.024 17 G CA -0.044 45.075 45.100 0.032 0.000 0.755 17 G HN 0.679 nan 8.290 nan 0.000 0.507 18 V N 1.046 120.990 119.914 0.050 0.000 2.406 18 V HA 0.358 4.512 4.120 0.057 0.000 0.272 18 V C 1.315 177.447 176.094 0.064 0.000 1.043 18 V CA -0.700 61.636 62.300 0.059 0.000 0.915 18 V CB 1.342 33.217 31.823 0.086 0.000 0.988 18 V HN 0.529 nan 8.190 nan 0.000 0.466 19 R N 3.943 124.474 120.500 0.052 0.000 2.623 19 R HA 0.235 4.610 4.340 0.057 0.000 0.271 19 R C -0.637 175.709 176.300 0.077 0.000 1.043 19 R CA -0.065 56.067 56.100 0.053 0.000 1.083 19 R CB 0.312 30.634 30.300 0.038 0.000 0.974 19 R HN 0.653 nan 8.270 nan 0.000 0.436 20 I N 4.621 125.240 120.570 0.080 0.000 2.412 20 I HA 0.085 4.289 4.170 0.057 0.000 0.279 20 I C 0.156 176.333 176.117 0.099 0.000 1.063 20 I CA -0.139 61.226 61.300 0.108 0.000 1.193 20 I CB 1.330 39.393 38.000 0.106 0.000 1.370 20 I HN 0.685 nan 8.210 nan 0.000 0.479 21 T N 2.094 116.711 114.554 0.105 0.000 2.927 21 T HA 0.408 4.792 4.350 0.057 0.000 0.281 21 T C -1.827 172.947 174.700 0.124 0.000 0.998 21 T CA -1.898 60.255 62.100 0.089 0.000 1.019 21 T CB 1.436 70.341 68.868 0.062 0.000 1.061 21 T HN 0.111 nan 8.240 nan 0.000 0.518 22 P HA -0.132 nan 4.420 nan 0.000 0.216 22 P C 1.677 179.112 177.300 0.224 0.000 1.150 22 P CA 1.047 64.288 63.100 0.235 0.000 0.843 22 P CB 0.117 32.015 31.700 0.329 0.000 0.787 23 Q N -0.659 119.146 119.800 0.009 0.000 2.083 23 Q HA -0.146 4.228 4.340 0.057 0.000 0.198 23 Q C 2.237 178.158 176.000 -0.132 0.000 0.969 23 Q CA 1.258 56.842 55.803 -0.364 0.000 0.838 23 Q CB -0.097 28.424 28.738 -0.361 0.000 0.900 23 Q HN 0.069 nan 8.270 nan 0.000 0.436 24 R N -0.557 119.976 120.500 0.056 0.000 2.081 24 R HA -0.152 4.222 4.340 0.057 0.000 0.235 24 R C 2.559 178.987 176.300 0.213 0.000 1.131 24 R CA 1.598 57.857 56.100 0.265 0.000 0.960 24 R CB -0.445 30.036 30.300 0.300 0.000 0.856 24 R HN 0.410 nan 8.270 nan 0.000 0.436 25 H N 0.269 119.384 119.070 0.076 0.000 2.353 25 H HA -0.059 4.532 4.556 0.058 0.000 0.300 25 H C 1.728 177.067 175.328 0.019 0.000 1.090 25 H CA 1.873 57.942 56.048 0.035 0.000 1.327 25 H CB 0.089 29.884 29.762 0.056 0.000 1.383 25 H HN 0.268 nan 8.280 nan 0.000 0.508 26 A N 1.336 124.275 122.820 0.198 0.000 1.877 26 A HA -0.089 4.266 4.320 0.057 0.000 0.216 26 A C 2.804 180.411 177.584 0.039 0.000 1.186 26 A CA 1.337 53.466 52.037 0.154 0.000 0.620 26 A CB -0.786 18.348 19.000 0.223 0.000 0.822 26 A HN 0.448 nan 8.150 nan 0.000 0.443 27 I N -0.470 120.104 120.570 0.007 0.000 2.286 27 I HA -0.255 3.949 4.170 0.057 0.000 0.248 27 I C 2.416 178.536 176.117 0.005 0.000 1.115 27 I CA 1.120 62.444 61.300 0.040 0.000 1.392 27 I CB -0.275 37.824 38.000 0.164 0.000 1.065 27 I HN 0.311 nan 8.210 nan 0.000 0.418 28 L N 0.231 121.354 121.223 -0.165 0.000 2.072 28 L HA -0.183 4.192 4.340 0.057 0.000 0.205 28 L C 2.602 179.219 176.870 -0.422 0.000 1.079 28 L CA 1.250 55.839 54.840 -0.418 0.000 0.752 28 L CB -0.445 41.269 42.059 -0.575 0.000 0.906 28 L HN 0.308 nan 8.230 nan 0.000 0.436 29 E N -0.453 119.555 120.200 -0.320 0.000 2.153 29 E HA -0.292 4.092 4.350 0.057 0.000 0.194 29 E C 2.115 178.611 176.600 -0.172 0.000 0.988 29 E CA 1.301 57.537 56.400 -0.273 0.000 0.811 29 E CB -0.097 29.497 29.700 -0.177 0.000 0.746 29 E HN 0.469 nan 8.360 nan 0.000 0.466 30 Y N 0.977 121.166 120.300 -0.184 0.000 2.153 30 Y HA -0.152 4.432 4.550 0.057 0.000 0.289 30 Y C 2.003 177.816 175.900 -0.145 0.000 1.127 30 Y CA 1.563 59.589 58.100 -0.123 0.000 1.131 30 Y CB -0.251 38.165 38.460 -0.073 0.000 0.995 30 Y HN -0.011 nan 8.280 nan 0.000 0.505 31 L N -0.768 120.440 121.223 -0.025 0.000 2.021 31 L HA -0.314 4.061 4.340 0.057 0.000 0.215 31 L C 2.347 179.000 176.870 -0.362 0.000 1.074 31 L CA 1.609 56.361 54.840 -0.146 0.000 0.760 31 L CB -0.947 41.047 42.059 -0.109 0.000 0.889 31 L HN 0.154 nan 8.230 nan 0.000 0.433 32 V N -0.153 119.406 119.914 -0.591 0.000 2.392 32 V HA -0.291 3.863 4.120 0.057 0.000 0.249 32 V C 1.601 177.507 176.094 -0.314 0.000 1.059 32 V CA 2.192 64.151 62.300 -0.569 0.000 1.051 32 V CB -0.812 30.661 31.823 -0.583 0.000 0.658 32 V HN 0.536 nan 8.190 nan 0.000 0.455 33 N N 0.120 118.629 118.700 -0.319 0.000 2.398 33 N HA 0.012 4.786 4.740 0.057 0.000 0.188 33 N C 0.498 175.838 175.510 -0.284 0.000 1.122 33 N CA 0.245 53.133 53.050 -0.269 0.000 0.866 33 N CB 0.119 38.462 38.487 -0.240 0.000 0.970 33 N HN 0.552 nan 8.380 nan 0.000 0.462 34 S N -0.584 114.934 115.700 -0.304 0.000 2.562 34 S HA 0.269 4.773 4.470 0.057 0.000 0.275 34 S C 1.049 175.561 174.600 -0.147 0.000 1.281 34 S CA -0.672 57.349 58.200 -0.298 0.000 1.045 34 S CB 1.672 64.711 63.200 -0.269 0.000 0.962 34 S HN 0.031 nan 8.310 nan 0.000 0.503 35 M N 1.885 121.414 119.600 -0.118 0.000 2.142 35 M HA 0.171 4.686 4.480 0.057 0.000 0.256 35 M C 1.367 177.651 176.300 -0.026 0.000 1.098 35 M CA 1.015 56.278 55.300 -0.061 0.000 1.151 35 M CB -0.604 31.965 32.600 -0.052 0.000 1.299 35 M HN 0.880 nan 8.290 nan 0.000 0.431 39 T N -3.072 111.619 114.554 0.228 0.000 2.847 39 T HA 0.597 4.981 4.350 0.057 0.000 0.279 39 T C 1.293 176.107 174.700 0.190 0.000 0.984 39 T CA 0.079 62.333 62.100 0.256 0.000 0.988 39 T CB 1.054 70.017 68.868 0.159 0.000 1.040 39 T HN 0.593 nan 8.240 nan 0.000 0.528 40 A N 0.772 123.663 122.820 0.118 0.000 1.908 40 A HA -0.106 4.248 4.320 0.057 0.000 0.218 40 A C 2.025 179.526 177.584 -0.139 0.000 1.181 40 A CA 1.777 53.652 52.037 -0.270 0.000 0.627 40 A CB -1.087 17.383 19.000 -0.884 0.000 0.818 40 A HN 0.904 nan 8.150 nan 0.000 0.445 41 D N 0.095 120.485 120.400 -0.016 0.000 2.144 41 D HA -0.116 4.558 4.640 0.057 0.000 0.199 41 D C 1.371 177.705 176.300 0.057 0.000 0.984 41 D CA 1.221 55.252 54.000 0.052 0.000 0.834 41 D CB -0.329 40.517 40.800 0.078 0.000 0.955 41 D HN 0.399 nan 8.370 nan 0.000 0.465 42 D N 0.473 120.898 120.400 0.042 0.000 2.078 42 D HA -0.099 4.575 4.640 0.057 0.000 0.193 42 D C 2.390 178.594 176.300 -0.160 0.000 0.990 42 D CA 0.485 54.502 54.000 0.029 0.000 0.827 42 D CB -0.285 40.600 40.800 0.142 0.000 0.975 42 D HN 0.249 nan 8.370 nan 0.000 0.451 43 I N 0.301 120.721 120.570 -0.250 0.000 2.091 43 I HA -0.350 3.855 4.170 0.057 0.000 0.239 43 I C 2.487 178.365 176.117 -0.399 0.000 1.061 43 I CA 1.342 62.285 61.300 -0.594 0.000 1.317 43 I CB -0.593 37.203 38.000 -0.340 0.000 1.031 43 I HN 0.042 nan 8.210 nan 0.000 0.401 44 Y N 2.055 122.177 120.300 -0.298 0.000 2.062 44 Y HA -0.375 4.209 4.550 0.056 0.000 0.276 44 Y C 2.530 178.339 175.900 -0.153 0.000 1.189 44 Y CA 1.890 59.866 58.100 -0.206 0.000 1.130 44 Y CB -0.101 38.262 38.460 -0.161 0.000 0.959 44 Y HN -0.023 nan 8.280 nan 0.000 0.499 45 K N 0.334 120.555 120.400 -0.298 0.000 2.155 45 K HA 0.006 4.360 4.320 0.057 0.000 0.203 45 K C 2.285 178.729 176.600 -0.261 0.000 1.052 45 K CA 1.039 57.136 56.287 -0.316 0.000 0.948 45 K CB -0.851 31.591 32.500 -0.096 0.000 0.728 45 K HN 0.495 nan 8.250 nan 0.000 0.448 46 A N 0.286 122.945 122.820 -0.268 0.000 2.015 46 A HA -0.095 4.259 4.320 0.057 0.000 0.219 46 A C 1.782 179.262 177.584 -0.174 0.000 1.163 46 A CA 1.144 53.055 52.037 -0.211 0.000 0.646 46 A CB -0.122 18.670 19.000 -0.346 0.000 0.806 46 A HN 0.135 nan 8.150 nan 0.000 0.448 47 L N -0.358 120.729 121.223 -0.227 0.000 2.590 47 L HA 0.091 4.465 4.340 0.057 0.000 0.227 47 L C 2.149 179.009 176.870 -0.017 0.000 1.099 47 L CA 1.425 56.233 54.840 -0.053 0.000 0.872 47 L CB -0.320 41.701 42.059 -0.064 0.000 1.088 47 L HN 0.707 nan 8.230 nan 0.000 0.479 48 E N -1.096 118.969 120.200 -0.225 0.000 2.106 48 E HA -0.114 4.270 4.350 0.057 0.000 0.192 48 E C 2.163 178.708 176.600 -0.092 0.000 0.984 48 E CA 1.130 57.396 56.400 -0.223 0.000 0.806 48 E CB -0.754 28.649 29.700 -0.495 0.000 0.750 48 E HN 0.266 nan 8.360 nan 0.000 0.458 49 G N 1.476 110.221 108.800 -0.092 0.000 2.503 49 G HA2 -0.368 3.627 3.960 0.057 0.000 0.221 49 G HA3 -0.368 3.627 3.960 0.057 0.000 0.221 49 G C 1.676 176.524 174.900 -0.088 0.000 1.131 49 G CA 1.178 46.236 45.100 -0.072 0.000 0.756 49 G HN 0.326 nan 8.290 nan 0.000 0.572 50 K N -1.288 119.047 120.400 -0.108 0.000 2.242 50 K HA 0.224 4.578 4.320 0.057 0.000 0.200 50 K C -0.308 175.996 176.600 -0.493 0.000 1.050 50 K CA -0.229 55.884 56.287 -0.290 0.000 0.981 50 K CB 0.111 32.402 32.500 -0.348 0.000 0.795 50 K HN 0.219 nan 8.250 nan 0.000 0.477 51 F N 0.937 120.856 119.950 -0.053 0.000 2.443 51 F HA 0.311 4.873 4.527 0.057 0.000 0.335 51 F C -1.718 174.065 175.800 -0.029 0.000 1.104 51 F CA -2.531 55.448 58.000 -0.034 0.000 1.013 51 F CB 1.661 40.643 39.000 -0.030 0.000 1.136 51 F HN -0.036 nan 8.300 nan 0.000 0.470 52 P HA 0.063 nan 4.420 nan 0.000 0.193 52 P C 0.718 178.074 177.300 0.092 0.000 1.168 52 P CA 0.611 63.757 63.100 0.078 0.000 0.844 52 P CB 0.329 32.059 31.700 0.050 0.000 0.699 53 N N -0.254 118.496 118.700 0.083 0.000 2.344 53 N HA -0.197 4.577 4.740 0.057 0.000 0.202 53 N C 1.063 176.632 175.510 0.098 0.000 0.976 53 N CA 0.832 53.931 53.050 0.080 0.000 0.929 53 N CB -1.048 37.481 38.487 0.071 0.000 0.994 53 N HN 0.341 nan 8.380 nan 0.000 0.478 54 M N 1.820 121.502 119.600 0.137 0.000 2.364 54 M HA -0.014 4.500 4.480 0.057 0.000 0.342 54 M C 0.051 176.473 176.300 0.204 0.000 1.601 54 M CA 0.100 55.481 55.300 0.134 0.000 1.156 54 M CB 0.218 32.892 32.600 0.123 0.000 1.912 54 M HN 0.095 nan 8.290 nan 0.000 0.460 55 S N 3.529 119.288 115.700 0.098 0.000 2.693 55 S HA 0.321 4.825 4.470 0.057 0.000 0.276 55 S C 0.980 175.521 174.600 -0.099 0.000 1.192 55 S CA -1.162 57.045 58.200 0.012 0.000 0.994 55 S CB 1.503 64.686 63.200 -0.028 0.000 1.012 55 S HN 0.607 nan 8.310 nan 0.000 0.550 56 V N 1.338 121.002 119.914 -0.417 0.000 2.469 56 V HA -0.186 3.968 4.120 0.057 0.000 0.251 56 V C 2.866 178.909 176.094 -0.086 0.000 1.064 56 V CA 2.277 64.333 62.300 -0.407 0.000 1.066 56 V CB -1.855 29.714 31.823 -0.423 0.000 0.667 56 V HN 0.995 nan 8.190 nan 0.000 0.461 57 A N 1.105 123.907 122.820 -0.030 0.000 1.851 57 A HA -0.281 4.074 4.320 0.057 0.000 0.216 57 A C 2.568 180.163 177.584 0.019 0.000 1.195 57 A CA 2.905 54.967 52.037 0.042 0.000 0.622 57 A CB -1.284 17.714 19.000 -0.004 0.000 0.831 57 A HN 0.631 nan 8.150 nan 0.000 0.444 58 T N -2.247 112.288 114.554 -0.031 0.000 2.803 58 T HA -0.124 4.260 4.350 0.057 0.000 0.269 58 T C 1.680 176.310 174.700 -0.116 0.000 1.052 58 T CA 1.566 63.628 62.100 -0.065 0.000 1.136 58 T CB -0.928 67.903 68.868 -0.061 0.000 0.864 58 T HN 0.079 nan 8.240 nan 0.000 0.467 59 V N 0.717 120.551 119.914 -0.133 0.000 2.219 59 V HA -0.201 3.954 4.120 0.057 0.000 0.248 59 V C 2.400 178.318 176.094 -0.292 0.000 1.053 59 V CA 2.090 64.250 62.300 -0.233 0.000 1.009 59 V CB -1.035 30.629 31.823 -0.266 0.000 0.636 59 V HN 0.519 nan 8.190 nan 0.000 0.445 60 Y N 0.846 121.024 120.300 -0.203 0.000 2.114 60 Y HA -0.282 4.301 4.550 0.056 0.000 0.282 60 Y C 2.496 178.283 175.900 -0.189 0.000 1.165 60 Y CA 2.269 60.250 58.100 -0.198 0.000 1.148 60 Y CB -0.599 37.801 38.460 -0.100 0.000 0.972 60 Y HN 0.374 nan 8.280 nan 0.000 0.504 61 N N -0.082 118.616 118.700 -0.003 0.000 2.104 61 N HA -0.203 4.571 4.740 0.057 0.000 0.190 61 N C 1.323 176.715 175.510 -0.198 0.000 1.024 61 N CA 1.376 54.380 53.050 -0.076 0.000 0.853 61 N CB -0.374 38.069 38.487 -0.074 0.000 1.008 61 N HN 0.479 nan 8.380 nan 0.000 0.424 62 N N 0.671 119.189 118.700 -0.304 0.000 2.188 62 N HA -0.029 4.746 4.740 0.057 0.000 0.184 62 N C 1.606 176.574 175.510 -0.904 0.000 1.018 62 N CA 0.490 53.173 53.050 -0.610 0.000 0.858 62 N CB 0.025 38.180 38.487 -0.553 0.000 0.989 62 N HN 0.142 nan 8.380 nan 0.000 0.426 63 L N 0.698 121.611 121.223 -0.516 0.000 2.131 63 L HA -0.120 4.254 4.340 0.057 0.000 0.210 63 L C 2.568 179.373 176.870 -0.108 0.000 1.092 63 L CA 0.885 55.541 54.840 -0.306 0.000 0.759 63 L CB -0.289 41.463 42.059 -0.512 0.000 0.903 63 L HN 0.201 nan 8.230 nan 0.000 0.435 64 R N 0.046 120.493 120.500 -0.088 0.000 2.075 64 R HA -0.137 4.238 4.340 0.057 0.000 0.232 64 R C 2.217 178.499 176.300 -0.029 0.000 1.126 64 R CA 1.466 57.569 56.100 0.005 0.000 0.963 64 R CB -0.174 30.128 30.300 0.003 0.000 0.858 64 R HN 0.137 nan 8.270 nan 0.000 0.435 65 V N 1.078 120.901 119.914 -0.151 0.000 2.287 65 V HA -0.260 3.894 4.120 0.057 0.000 0.248 65 V C 2.164 178.264 176.094 0.010 0.000 1.053 65 V CA 1.862 64.083 62.300 -0.131 0.000 1.027 65 V CB -0.674 31.003 31.823 -0.243 0.000 0.646 65 V HN 0.233 nan 8.190 nan 0.000 0.447 66 F N 0.472 120.444 119.950 0.038 0.000 2.202 66 F HA -0.154 4.407 4.527 0.056 0.000 0.301 66 F C 2.509 178.351 175.800 0.069 0.000 1.082 66 F CA 1.723 59.759 58.000 0.060 0.000 1.313 66 F CB -0.975 38.072 39.000 0.078 0.000 1.024 66 F HN 0.086 nan 8.300 nan 0.000 0.495 67 R N 0.825 121.466 120.500 0.235 0.000 2.093 67 R HA -0.091 4.284 4.340 0.057 0.000 0.224 67 R C 1.970 178.340 176.300 0.117 0.000 1.101 67 R CA 1.252 57.459 56.100 0.178 0.000 0.979 67 R CB -0.172 30.240 30.300 0.187 0.000 0.877 67 R HN 0.306 nan 8.270 nan 0.000 0.441 68 E N 0.015 120.272 120.200 0.094 0.000 2.153 68 E HA -0.111 4.273 4.350 0.057 0.000 0.194 68 E C 1.559 178.201 176.600 0.070 0.000 0.988 68 E CA 1.287 57.728 56.400 0.067 0.000 0.811 68 E CB 0.052 29.780 29.700 0.048 0.000 0.746 68 E HN 0.247 nan 8.360 nan 0.000 0.466 69 S N -0.531 115.228 115.700 0.099 0.000 2.603 69 S HA 0.117 4.622 4.470 0.057 0.000 0.220 69 S C 1.321 175.964 174.600 0.073 0.000 0.967 69 S CA 0.537 58.793 58.200 0.093 0.000 0.920 69 S CB 0.542 63.823 63.200 0.136 0.000 0.773 69 S HN 0.532 nan 8.310 nan 0.000 0.529 70 G N 1.080 109.924 108.800 0.073 0.000 2.136 70 G HA2 -0.227 3.767 3.960 0.057 0.000 0.242 70 G HA3 -0.227 3.767 3.960 0.057 0.000 0.242 70 G C 0.526 175.428 174.900 0.003 0.000 0.989 70 G CA 0.327 45.450 45.100 0.038 0.000 0.682 70 G HN 0.506 nan 8.290 nan 0.000 0.522 71 L N -1.030 120.219 121.223 0.043 0.000 2.463 71 L HA 0.353 4.728 4.340 0.057 0.000 0.219 71 L C 0.727 177.564 176.870 -0.056 0.000 1.088 71 L CA 0.479 55.293 54.840 -0.044 0.000 0.849 71 L CB 0.439 42.527 42.059 0.047 0.000 1.012 71 L HN 0.166 nan 8.230 nan 0.000 0.468 72 V N -0.453 119.526 119.914 0.108 0.000 2.925 72 V HA 0.350 4.505 4.120 0.057 0.000 0.311 72 V C -0.771 175.426 176.094 0.171 0.000 1.104 72 V CA -0.958 61.461 62.300 0.199 0.000 0.954 72 V CB 2.519 34.566 31.823 0.373 0.000 1.022 72 V HN 0.023 nan 8.190 nan 0.000 0.427 73 K N 1.796 122.290 120.400 0.156 0.000 2.324 73 K HA 0.492 4.847 4.320 0.057 0.000 0.253 73 K C -0.758 175.898 176.600 0.094 0.000 0.932 73 K CA -0.637 55.718 56.287 0.114 0.000 0.799 73 K CB 2.670 35.204 32.500 0.056 0.000 1.154 73 K HN 0.781 nan 8.250 nan 0.000 0.425 74 E N 4.442 124.668 120.200 0.042 0.000 2.152 74 E HA 0.131 4.515 4.350 0.057 0.000 0.285 74 E C -0.961 175.543 176.600 -0.161 0.000 1.043 74 E CA -0.453 55.826 56.400 -0.203 0.000 0.839 74 E CB 0.480 30.120 29.700 -0.100 0.000 1.069 74 E HN 0.393 nan 8.360 nan 0.000 0.399 75 L N 5.313 126.408 121.223 -0.213 0.000 2.261 75 L HA 0.275 4.649 4.340 0.057 0.000 0.289 75 L C 0.478 177.287 176.870 -0.102 0.000 1.059 75 L CA -0.760 54.018 54.840 -0.104 0.000 0.816 75 L CB 0.694 42.718 42.059 -0.057 0.000 1.191 75 L HN 0.561 nan 8.230 nan 0.000 0.431 76 T N -0.365 114.162 114.554 -0.045 0.000 2.882 76 T HA 0.360 4.745 4.350 0.057 0.000 0.287 76 T C -0.765 173.981 174.700 0.077 0.000 0.992 76 T CA -0.500 61.598 62.100 -0.003 0.000 1.076 76 T CB 1.366 70.226 68.868 -0.013 0.000 0.961 76 T HN 0.422 nan 8.240 nan 0.000 0.490 77 Y N 1.659 121.943 120.300 -0.027 0.000 2.363 77 Y HA 0.497 5.075 4.550 0.046 0.000 0.325 77 Y C 0.692 176.589 175.900 -0.005 0.000 0.984 77 Y CA -0.936 57.157 58.100 -0.012 0.000 1.248 77 Y CB 0.549 39.006 38.460 -0.005 0.000 1.116 77 Y HN 1.175 nan 8.280 nan 0.000 0.470 78 G N 5.231 113.932 108.800 -0.165 0.000 2.420 78 G HA2 -0.130 3.864 3.960 0.057 0.000 0.273 78 G HA3 -0.130 3.864 3.960 0.057 0.000 0.273 78 G C 0.240 175.175 174.900 0.058 0.000 0.671 78 G CA 1.047 46.089 45.100 -0.097 0.000 1.054 78 G HN 0.989 nan 8.290 nan 0.000 0.295 79 D N -0.861 119.587 120.400 0.080 0.000 3.076 79 D HA -0.197 4.477 4.640 0.057 0.000 0.218 79 D C 0.938 177.328 176.300 0.151 0.000 1.156 79 D CA 1.732 55.794 54.000 0.104 0.000 0.921 79 D CB -1.319 39.530 40.800 0.081 0.000 1.113 79 D HN 1.023 nan 8.370 nan 0.000 0.418 80 A N -0.520 122.425 122.820 0.208 0.000 2.347 80 A HA 0.706 5.060 4.320 0.057 0.000 0.301 80 A C 0.299 177.953 177.584 0.117 0.000 1.163 80 A CA -0.241 51.888 52.037 0.154 0.000 0.860 80 A CB 1.407 20.497 19.000 0.151 0.000 1.367 80 A HN -0.012 nan 8.150 nan 0.000 0.461 81 S N 1.089 116.846 115.700 0.094 0.000 2.531 81 S HA 0.337 4.841 4.470 0.057 0.000 0.279 81 S C 0.607 175.266 174.600 0.098 0.000 1.305 81 S CA -0.296 57.980 58.200 0.127 0.000 1.058 81 S CB 0.284 63.563 63.200 0.131 0.000 0.899 81 S HN 0.681 nan 8.310 nan 0.000 0.493 82 S N 3.366 119.119 115.700 0.088 0.000 2.572 82 S HA 0.205 4.709 4.470 0.057 0.000 0.267 82 S C 0.565 175.078 174.600 -0.145 0.000 1.361 82 S CA -0.267 57.868 58.200 -0.107 0.000 1.009 82 S CB 0.329 63.333 63.200 -0.326 0.000 0.888 82 S HN 0.578 nan 8.310 nan 0.000 0.553 83 R N -0.272 120.068 120.500 -0.267 0.000 2.828 83 R HA 0.608 4.982 4.340 0.057 0.000 0.264 83 R C -1.439 174.613 176.300 -0.414 0.000 1.022 83 R CA -0.560 55.456 56.100 -0.140 0.000 1.021 83 R CB 0.928 31.227 30.300 -0.001 0.000 1.163 83 R HN 0.460 nan 8.270 nan 0.000 0.494 84 F N 0.053 120.069 119.950 0.110 0.000 2.507 84 F HA 0.200 4.764 4.527 0.062 0.000 0.328 84 F C -0.246 175.633 175.800 0.131 0.000 1.136 84 F CA -0.943 57.133 58.000 0.126 0.000 0.930 84 F CB 1.767 40.851 39.000 0.141 0.000 1.166 84 F HN 0.332 nan 8.300 nan 0.000 0.436 85 D N 3.389 123.927 120.400 0.231 0.000 2.329 85 D HA 0.171 4.845 4.640 0.057 0.000 0.232 85 D C -1.028 175.394 176.300 0.203 0.000 1.088 85 D CA -0.363 53.742 54.000 0.174 0.000 0.835 85 D CB 0.612 41.468 40.800 0.093 0.000 1.078 85 D HN 0.272 nan 8.370 nan 0.000 0.495 86 F N 4.849 124.842 119.950 0.072 0.000 2.472 86 F HA 0.328 4.889 4.527 0.056 0.000 0.364 86 F C -0.652 175.147 175.800 -0.000 0.000 1.090 86 F CA -0.413 57.601 58.000 0.024 0.000 1.188 86 F CB 0.619 39.605 39.000 -0.022 0.000 1.105 86 F HN 0.091 nan 8.300 nan 0.000 0.536 87 V N 5.569 125.102 119.914 -0.634 0.000 2.567 87 V HA 0.347 4.501 4.120 0.057 0.000 0.289 87 V C 0.094 175.860 176.094 -0.546 0.000 1.049 87 V CA -0.438 61.617 62.300 -0.409 0.000 0.969 87 V CB 1.804 33.474 31.823 -0.255 0.000 0.995 87 V HN 0.842 nan 8.190 nan 0.000 0.471 88 T N 3.293 117.639 114.554 -0.348 0.000 2.823 88 T HA 0.463 4.847 4.350 0.057 0.000 0.279 88 T C 0.017 174.525 174.700 -0.319 0.000 0.998 88 T CA -0.477 61.376 62.100 -0.411 0.000 0.994 88 T CB 1.424 69.871 68.868 -0.702 0.000 0.960 88 T HN 0.870 nan 8.240 nan 0.000 0.448 89 S N 2.639 118.181 115.700 -0.264 0.000 2.672 89 S HA 0.603 5.107 4.470 0.057 0.000 0.276 89 S C -0.552 173.948 174.600 -0.168 0.000 1.207 89 S CA -0.932 57.165 58.200 -0.171 0.000 1.002 89 S CB 0.971 64.100 63.200 -0.118 0.000 0.998 89 S HN 0.546 nan 8.310 nan 0.000 0.542 95 I N 1.472 121.982 120.570 -0.100 0.000 2.406 95 I HA 0.351 4.555 4.170 0.057 0.000 0.290 95 I C 0.083 176.220 176.117 0.034 0.000 0.999 95 I CA -0.576 60.685 61.300 -0.064 0.000 1.124 95 I CB 1.688 39.590 38.000 -0.163 0.000 1.289 95 I HN 0.704 nan 8.210 nan 0.000 0.441 96 C N 6.580 125.908 119.300 0.047 0.000 2.442 96 C HA 0.146 4.640 4.460 0.057 0.000 0.362 96 C C 1.613 176.651 174.990 0.080 0.000 1.242 96 C CA -0.251 58.802 59.018 0.058 0.000 1.741 96 C CB -0.736 27.027 27.740 0.039 0.000 2.378 96 C HN 0.886 nan 8.230 nan 0.000 0.549 97 E N 2.630 122.890 120.200 0.099 0.000 2.401 97 E HA -0.160 4.224 4.350 0.057 0.000 0.199 97 E C 1.624 178.256 176.600 0.052 0.000 1.023 97 E CA 0.689 57.143 56.400 0.089 0.000 0.859 97 E CB 0.149 29.897 29.700 0.080 0.000 0.780 97 E HN 0.754 nan 8.360 nan 0.000 0.523 98 N N 0.577 119.303 118.700 0.043 0.000 2.335 98 N HA -0.081 4.693 4.740 0.057 0.000 0.197 98 N C 2.006 177.533 175.510 0.028 0.000 1.045 98 N CA 1.466 54.534 53.050 0.030 0.000 0.928 98 N CB -0.387 38.114 38.487 0.024 0.000 1.118 98 N HN 0.294 nan 8.380 nan 0.000 0.471 99 C N -0.569 118.747 119.300 0.028 0.000 2.539 99 C HA 0.506 5.000 4.460 0.057 0.000 0.268 99 C C 1.590 176.598 174.990 0.030 0.000 1.395 99 C CA 0.475 59.508 59.018 0.025 0.000 1.757 99 C CB -0.806 26.947 27.740 0.022 0.000 1.851 99 C HN 0.623 nan 8.230 nan 0.000 0.545 100 G N 0.971 109.795 108.800 0.039 0.000 2.159 100 G HA2 -0.293 3.701 3.960 0.057 0.000 0.256 100 G HA3 -0.293 3.701 3.960 0.057 0.000 0.256 100 G C 0.151 175.072 174.900 0.035 0.000 0.977 100 G CA 0.482 45.607 45.100 0.043 0.000 0.652 100 G HN 0.973 nan 8.290 nan 0.000 0.531 101 K N 0.547 120.965 120.400 0.031 0.000 2.448 101 K HA 0.383 4.738 4.320 0.057 0.000 0.278 101 K C 0.253 176.868 176.600 0.025 0.000 1.009 101 K CA -0.124 56.179 56.287 0.026 0.000 0.995 101 K CB 0.070 32.585 32.500 0.026 0.000 0.917 101 K HN 0.310 nan 8.250 nan 0.000 0.481 102 I N 4.376 124.960 120.570 0.023 0.000 2.354 102 I HA 0.181 4.385 4.170 0.057 0.000 0.292 102 I C -0.687 175.454 176.117 0.040 0.000 0.989 102 I CA -1.182 60.132 61.300 0.022 0.000 1.188 102 I CB 1.915 39.920 38.000 0.008 0.000 1.342 102 I HN 0.245 nan 8.210 nan 0.000 0.457 103 V N 4.823 124.775 119.914 0.065 0.000 2.357 103 V HA 0.236 4.390 4.120 0.057 0.000 0.284 103 V C -0.366 175.819 176.094 0.152 0.000 1.018 103 V CA -0.894 61.465 62.300 0.098 0.000 0.841 103 V CB 1.253 33.138 31.823 0.104 0.000 0.991 103 V HN 0.588 nan 8.190 nan 0.000 0.437 104 D N 5.277 125.746 120.400 0.114 0.000 2.424 104 D HA 0.351 5.025 4.640 0.057 0.000 0.244 104 D C -0.265 176.169 176.300 0.223 0.000 1.134 104 D CA 0.564 54.627 54.000 0.105 0.000 0.881 104 D CB 0.943 41.780 40.800 0.061 0.000 1.191 104 D HN 0.486 nan 8.370 nan 0.000 0.445 105 F N -0.708 119.319 119.950 0.130 0.000 2.620 105 F HA 0.514 5.075 4.527 0.057 0.000 0.320 105 F C -0.503 175.409 175.800 0.187 0.000 1.069 105 F CA -1.429 56.648 58.000 0.129 0.000 0.953 105 F CB 1.237 40.284 39.000 0.079 0.000 1.322 105 F HN 0.261 nan 8.300 nan 0.000 0.479 106 H N 0.512 119.703 119.070 0.201 0.000 2.479 106 H HA 0.602 5.192 4.556 0.058 0.000 0.335 106 H C -2.141 173.197 175.328 0.016 0.000 1.142 106 H CA -0.784 55.295 56.048 0.050 0.000 1.234 106 H CB 1.431 31.228 29.762 0.058 0.000 1.503 106 H HN 0.750 nan 8.280 nan 0.000 0.510 107 Y N 4.027 123.632 120.300 -1.158 0.000 2.482 107 Y HA 0.300 4.883 4.550 0.055 0.000 0.334 107 Y C -2.658 172.704 175.900 -0.897 0.000 1.091 107 Y CA -2.754 54.765 58.100 -0.969 0.000 1.027 107 Y CB 2.142 39.986 38.460 -1.026 0.000 1.306 107 Y HN 0.652 nan 8.280 nan 0.000 0.446 108 P HA 0.288 nan 4.420 nan 0.000 0.230 108 P C -0.000 177.228 177.300 -0.119 0.000 1.791 108 P CA 0.948 63.801 63.100 -0.411 0.000 1.020 108 P CB -0.082 31.418 31.700 -0.333 0.000 1.977 109 G N 0.999 109.872 108.800 0.122 0.000 2.814 109 G HA2 -0.195 3.800 3.960 0.057 0.000 0.677 109 G HA3 -0.195 3.800 3.960 0.057 0.000 0.677 109 G C -0.534 174.581 174.900 0.358 0.000 1.429 109 G CA -0.827 44.464 45.100 0.318 0.000 0.868 109 G HN 0.394 nan 8.290 nan 0.000 0.553 110 L N 1.292 122.700 121.223 0.308 0.000 3.025 110 L HA 0.224 4.598 4.340 0.057 0.000 0.307 110 L C 1.356 178.273 176.870 0.079 0.000 1.303 110 L CA -0.016 54.885 54.840 0.102 0.000 0.817 110 L CB 0.581 42.499 42.059 -0.236 0.000 1.227 110 L HN 0.761 nan 8.230 nan 0.000 0.571 111 D N 0.069 120.540 120.400 0.118 0.000 2.182 111 D HA -0.289 4.385 4.640 0.057 0.000 0.201 111 D C 1.448 177.784 176.300 0.059 0.000 0.986 111 D CA 1.174 55.230 54.000 0.092 0.000 0.847 111 D CB 0.260 41.109 40.800 0.081 0.000 0.942 111 D HN 0.533 nan 8.370 nan 0.000 0.467 112 E N 0.741 120.969 120.200 0.047 0.000 2.031 112 E HA -0.141 4.243 4.350 0.057 0.000 0.193 112 E C 2.254 178.867 176.600 0.022 0.000 0.994 112 E CA 1.003 57.422 56.400 0.032 0.000 0.800 112 E CB 0.196 29.914 29.700 0.029 0.000 0.752 112 E HN 0.119 nan 8.360 nan 0.000 0.447 113 V N 1.423 121.340 119.914 0.004 0.000 2.332 113 V HA -0.259 3.896 4.120 0.057 0.000 0.248 113 V C 2.174 178.265 176.094 -0.005 0.000 1.055 113 V CA 2.136 64.425 62.300 -0.018 0.000 1.038 113 V CB -0.594 31.188 31.823 -0.070 0.000 0.651 113 V HN 0.276 nan 8.190 nan 0.000 0.450 114 E N -0.247 119.962 120.200 0.014 0.000 2.072 114 E HA -0.242 4.142 4.350 0.057 0.000 0.191 114 E C 2.386 179.021 176.600 0.059 0.000 0.985 114 E CA 1.213 57.641 56.400 0.046 0.000 0.801 114 E CB -0.134 29.624 29.700 0.097 0.000 0.750 114 E HN 0.672 nan 8.360 nan 0.000 0.452 115 Q N 0.281 120.116 119.800 0.058 0.000 2.124 115 Q HA -0.159 4.215 4.340 0.057 0.000 0.202 115 Q C 2.244 178.294 176.000 0.083 0.000 0.977 115 Q CA 0.943 56.785 55.803 0.065 0.000 0.850 115 Q CB -0.007 28.760 28.738 0.048 0.000 0.901 115 Q HN 0.184 nan 8.270 nan 0.000 0.429 116 L N -0.010 121.256 121.223 0.072 0.000 2.095 116 L HA 0.017 4.391 4.340 0.057 0.000 0.204 116 L C 2.143 179.075 176.870 0.103 0.000 1.080 116 L CA 1.431 56.336 54.840 0.108 0.000 0.759 116 L CB -0.439 41.663 42.059 0.073 0.000 0.914 116 L HN 0.100 nan 8.230 nan 0.000 0.439 117 A N -0.263 122.583 122.820 0.044 0.000 1.978 117 A HA -0.177 4.177 4.320 0.057 0.000 0.220 117 A C 2.399 180.002 177.584 0.032 0.000 1.170 117 A CA 1.794 53.832 52.037 0.002 0.000 0.636 117 A CB -1.053 17.924 19.000 -0.038 0.000 0.810 117 A HN 0.561 nan 8.150 nan 0.000 0.448 118 A N -1.551 121.317 122.820 0.079 0.000 1.968 118 A HA -0.142 4.212 4.320 0.057 0.000 0.217 118 A C 2.078 179.735 177.584 0.122 0.000 1.169 118 A CA 1.508 53.615 52.037 0.116 0.000 0.638 118 A CB -0.863 18.207 19.000 0.117 0.000 0.812 118 A HN 0.789 nan 8.150 nan 0.000 0.446 119 H N 0.326 119.423 119.070 0.044 0.000 2.326 119 H HA -0.118 4.455 4.556 0.028 0.000 0.301 119 H C 2.037 177.388 175.328 0.038 0.000 1.081 119 H CA 2.462 58.532 56.048 0.037 0.000 1.334 119 H CB 0.098 29.875 29.762 0.025 0.000 1.385 119 H HN 0.370 nan 8.280 nan 0.000 0.504 120 V N -0.464 119.350 119.914 -0.167 0.000 2.535 120 V HA -0.084 4.070 4.120 0.057 0.000 0.246 120 V C 2.563 178.591 176.094 -0.109 0.000 1.045 120 V CA 1.753 63.925 62.300 -0.214 0.000 1.058 120 V CB -0.842 30.935 31.823 -0.078 0.000 0.689 120 V HN 0.581 nan 8.190 nan 0.000 0.461 121 T N -3.187 111.351 114.554 -0.026 0.000 3.031 121 T HA 0.414 4.798 4.350 0.057 0.000 0.254 121 T C 1.849 176.660 174.700 0.185 0.000 1.060 121 T CA 1.433 63.576 62.100 0.071 0.000 1.135 121 T CB 0.401 69.282 68.868 0.022 0.000 0.896 121 T HN 1.544 nan 8.240 nan 0.000 0.472 122 G N 0.659 109.546 108.800 0.145 0.000 2.234 122 G HA2 -0.172 3.822 3.960 0.057 0.000 0.235 122 G HA3 -0.172 3.822 3.960 0.057 0.000 0.235 122 G C -0.071 174.919 174.900 0.150 0.000 0.997 122 G CA -0.232 44.936 45.100 0.113 0.000 0.623 122 G HN 0.499 nan 8.290 nan 0.000 0.514 123 F N 2.029 121.976 119.950 -0.006 0.000 2.572 123 F HA 0.399 4.953 4.527 0.046 0.000 0.370 123 F C 1.299 177.107 175.800 0.013 0.000 1.103 123 F CA 0.450 58.450 58.000 0.001 0.000 1.286 123 F CB 0.664 39.661 39.000 -0.005 0.000 1.105 123 F HN -0.077 nan 8.300 nan 0.000 0.583 124 K N 3.063 123.525 120.400 0.103 0.000 2.263 124 K HA 0.377 4.731 4.320 0.057 0.000 0.282 124 K C -0.899 175.779 176.600 0.129 0.000 1.089 124 K CA -0.472 55.869 56.287 0.090 0.000 0.907 124 K CB 0.983 33.504 32.500 0.035 0.000 1.148 124 K HN 0.294 nan 8.250 nan 0.000 0.470 125 V N 2.328 122.322 119.914 0.135 0.000 2.583 125 V HA 0.005 4.160 4.120 0.057 0.000 0.287 125 V C 1.106 177.264 176.094 0.105 0.000 1.051 125 V CA 0.244 62.617 62.300 0.122 0.000 1.010 125 V CB 1.432 33.318 31.823 0.105 0.000 0.988 125 V HN 0.898 nan 8.190 nan 0.000 0.478 126 S N 2.919 118.683 115.700 0.107 0.000 2.748 126 S HA 0.186 4.690 4.470 0.057 0.000 0.241 126 S C 0.416 175.143 174.600 0.212 0.000 1.064 126 S CA 0.412 58.724 58.200 0.186 0.000 0.892 126 S CB 0.147 63.532 63.200 0.308 0.000 0.810 126 S HN 0.998 nan 8.310 nan 0.000 0.555 127 H N -0.182 118.880 119.070 -0.014 0.000 2.883 127 H HA 0.470 5.060 4.556 0.057 0.000 0.277 127 H C -1.222 174.047 175.328 -0.098 0.000 1.451 127 H CA -0.554 55.415 56.048 -0.131 0.000 1.157 127 H CB 0.232 29.894 29.762 -0.168 0.000 1.851 127 H HN 0.577 nan 8.280 nan 0.000 0.566 128 H N -0.456 118.527 119.070 -0.145 0.000 3.008 128 H HA 0.628 5.217 4.556 0.055 0.000 0.354 128 H C -1.106 174.094 175.328 -0.214 0.000 1.252 128 H CA -1.030 54.894 56.048 -0.206 0.000 1.117 128 H CB 2.912 32.580 29.762 -0.155 0.000 1.857 128 H HN 0.616 nan 8.280 nan 0.000 0.547 129 R N 1.769 122.242 120.500 -0.044 0.000 2.502 129 R HA 0.320 4.695 4.340 0.057 0.000 0.300 129 R C -1.734 174.506 176.300 -0.099 0.000 0.984 129 R CA -0.970 55.051 56.100 -0.132 0.000 0.882 129 R CB 2.013 32.260 30.300 -0.088 0.000 1.180 129 R HN 0.520 nan 8.270 nan 0.000 0.444 130 L N 3.733 124.860 121.223 -0.161 0.000 2.305 130 L HA 0.458 4.833 4.340 0.057 0.000 0.284 130 L C -0.802 176.027 176.870 -0.068 0.000 1.013 130 L CA -0.031 54.767 54.840 -0.070 0.000 0.819 130 L CB 1.579 43.653 42.059 0.025 0.000 1.227 130 L HN 0.582 nan 8.230 nan 0.000 0.417 131 E N 6.104 126.270 120.200 -0.057 0.000 2.166 131 E HA 0.472 4.856 4.350 0.057 0.000 0.275 131 E C -0.947 175.540 176.600 -0.188 0.000 0.941 131 E CA -0.464 55.835 56.400 -0.168 0.000 0.784 131 E CB 2.245 31.796 29.700 -0.249 0.000 1.115 131 E HN 0.531 nan 8.360 nan 0.000 0.399 132 I N 3.812 124.262 120.570 -0.200 0.000 2.362 132 I HA 0.279 4.483 4.170 0.057 0.000 0.289 132 I C -0.913 175.075 176.117 -0.214 0.000 0.994 132 I CA -0.716 60.538 61.300 -0.076 0.000 1.158 132 I CB 0.672 38.726 38.000 0.089 0.000 1.315 132 I HN 0.475 nan 8.210 nan 0.000 0.451 133 Y N 4.139 124.463 120.300 0.040 0.000 2.419 133 Y HA 0.785 5.368 4.550 0.056 0.000 0.328 133 Y C 0.864 176.773 175.900 0.016 0.000 1.162 133 Y CA -0.223 57.894 58.100 0.028 0.000 1.174 133 Y CB 1.986 40.456 38.460 0.017 0.000 1.228 133 Y HN 0.675 nan 8.280 nan 0.000 0.473 134 G N -0.229 108.668 108.800 0.160 0.000 2.364 134 G HA2 0.436 4.430 3.960 0.057 0.000 0.286 134 G HA3 0.436 4.430 3.960 0.057 0.000 0.286 134 G C -2.253 172.685 174.900 0.064 0.000 1.241 134 G CA -0.745 44.406 45.100 0.084 0.000 0.887 134 G HN 0.425 nan 8.290 nan 0.000 0.484 135 V N 0.852 120.788 119.914 0.036 0.000 2.525 135 V HA 0.422 4.576 4.120 0.057 0.000 0.299 135 V C 0.927 177.031 176.094 0.016 0.000 1.034 135 V CA -0.712 61.605 62.300 0.028 0.000 0.863 135 V CB 0.636 32.472 31.823 0.021 0.000 0.999 135 V HN 1.384 nan 8.190 nan 0.000 0.423 136 C N 2.732 122.043 119.300 0.017 0.000 2.745 136 C HA 0.249 4.743 4.460 0.057 0.000 0.387 136 C C 1.862 176.856 174.990 0.007 0.000 1.312 136 C CA -0.068 58.957 59.018 0.011 0.000 2.204 136 C CB 0.053 27.802 27.740 0.016 0.000 2.686 136 C HN 1.012 nan 8.230 nan 0.000 0.705 137 Q N 0.458 120.260 119.800 0.003 0.000 2.045 137 Q HA -0.176 4.198 4.340 0.057 0.000 0.206 137 Q C 2.389 178.392 176.000 0.004 0.000 0.991 137 Q CA 2.659 58.463 55.803 0.001 0.000 0.851 137 Q CB -0.062 28.677 28.738 0.000 0.000 0.911 137 Q HN 0.863 nan 8.270 nan 0.000 0.418 138 E N -0.639 119.565 120.200 0.007 0.000 2.110 138 E HA -0.202 4.183 4.350 0.057 0.000 0.193 138 E C 2.110 178.715 176.600 0.008 0.000 0.988 138 E CA 1.321 57.726 56.400 0.007 0.000 0.804 138 E CB -0.200 29.505 29.700 0.009 0.000 0.745 138 E HN 0.461 nan 8.360 nan 0.000 0.458 139 C N 0.782 120.088 119.300 0.010 0.000 2.464 139 C HA 0.053 4.547 4.460 0.057 0.000 0.278 139 C C 3.018 178.013 174.990 0.009 0.000 1.375 139 C CA 0.118 59.143 59.018 0.011 0.000 1.761 139 C CB -0.690 27.059 27.740 0.015 0.000 1.944 139 C HN 0.382 nan 8.230 nan 0.000 0.509 140 S N 1.043 116.747 115.700 0.007 0.000 2.359 140 S HA -0.251 4.254 4.470 0.057 0.000 0.223 140 S C 1.903 176.505 174.600 0.004 0.000 1.039 140 S CA 1.757 59.960 58.200 0.005 0.000 1.042 140 S CB -0.282 62.919 63.200 0.002 0.000 0.915 140 S HN 0.681 nan 8.310 nan 0.000 0.439 141 K N 1.337 121.739 120.400 0.003 0.000 2.000 141 K HA -0.177 4.177 4.320 0.057 0.000 0.218 141 K C 2.303 178.905 176.600 0.003 0.000 1.053 141 K CA 1.519 57.808 56.287 0.003 0.000 0.946 141 K CB -0.153 32.349 32.500 0.003 0.000 0.723 141 K HN 0.031 nan 8.250 nan 0.000 0.446 142 K N 0.719 121.122 120.400 0.004 0.000 2.020 142 K HA -0.222 4.132 4.320 0.057 0.000 0.212 142 K C 1.962 178.564 176.600 0.004 0.000 1.050 142 K CA 2.270 58.560 56.287 0.005 0.000 0.929 142 K CB -0.197 32.307 32.500 0.006 0.000 0.714 142 K HN 0.390 nan 8.250 nan 0.000 0.443 143 E N -0.278 119.925 120.200 0.005 0.000 2.077 143 E HA -0.198 4.186 4.350 0.057 0.000 0.193 143 E C 0.905 177.507 176.600 0.003 0.000 0.989 143 E CA 1.290 57.693 56.400 0.005 0.000 0.800 143 E CB -0.215 29.489 29.700 0.006 0.000 0.746 143 E HN 0.547 nan 8.360 nan 0.000 0.452 144 N N -2.440 116.262 118.700 0.003 0.000 3.128 144 N HA -0.189 4.585 4.740 0.057 0.000 0.215 144 N C -0.142 175.369 175.510 0.001 0.000 0.984 144 N CA 0.719 53.770 53.050 0.002 0.000 1.017 144 N CB -2.006 36.481 38.487 0.001 0.000 1.054 144 N HN 0.558 nan 8.380 nan 0.000 0.528 145 H N 0.000 119.071 119.070 0.002 0.000 2.539 145 H HA 0.000 4.590 4.556 0.057 0.000 0.296 145 H CA 0.000 56.048 56.048 0.001 0.000 1.023 145 H CB 0.000 nan 29.762 nan 0.000 1.292 145 H HN 0.000 nan 8.280 nan 0.000 0.496