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 3mk3_1_e DATA FIRST_RESID 1 DATA SEQUENCE MNIIKANVAA PDARVAITIA RFNQFINDSL LDGAVDALTR IGQVKDDNIT DATA SEQUENCE VVWVPGAYEL PLATEALAKS GKYDAVVALG TVIRGGTAHF EYVAGGASNG DATA SEQUENCE LASVAQDSGV PVAFGVLTTE SIEQAIERAG TKAGNKGAEA ALTALEMINV DATA SEQUENCE LKAI 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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 5.019 123.718 118.700 -0.001 0.000 2.509 2 N HA 0.810 5.550 4.740 0.000 0.000 0.287 2 N C -1.351 174.159 175.510 -0.001 0.000 1.121 2 N CA -0.701 52.348 53.050 -0.001 0.000 0.977 2 N CB 1.635 40.122 38.487 -0.001 0.000 1.167 2 N HN 0.635 nan 8.380 nan 0.000 0.476 3 I N 1.038 121.608 120.570 -0.001 0.000 2.730 3 I HA 0.359 4.529 4.170 0.000 0.000 0.298 3 I C -0.680 175.436 176.117 -0.000 0.000 1.089 3 I CA -1.005 60.295 61.300 -0.001 0.000 1.041 3 I CB 2.194 40.194 38.000 -0.000 0.000 1.235 3 I HN 0.512 nan 8.210 nan 0.000 0.423 4 I N 5.392 125.962 120.570 -0.000 0.000 2.390 4 I HA 0.343 4.513 4.170 0.000 0.000 0.283 4 I C -0.588 175.529 176.117 0.000 0.000 1.016 4 I CA -0.670 60.630 61.300 -0.000 0.000 1.151 4 I CB 1.008 39.008 38.000 -0.000 0.000 1.293 4 I HN 0.376 nan 8.210 nan 0.000 0.458 5 K N 5.564 125.964 120.400 0.000 0.000 2.274 5 K HA 0.772 5.093 4.320 0.000 0.000 0.262 5 K C -0.503 176.098 176.600 0.001 0.000 0.961 5 K CA -0.535 55.753 56.287 0.001 0.000 0.833 5 K CB 2.856 35.356 32.500 0.001 0.000 1.102 5 K HN 0.626 nan 8.250 nan 0.000 0.436 6 A N 2.707 125.527 122.820 0.001 0.000 2.269 6 A HA 0.378 4.698 4.320 0.000 0.000 0.327 6 A C -0.433 177.152 177.584 0.001 0.000 1.112 6 A CA -0.713 51.324 52.037 0.001 0.000 0.865 6 A CB 0.733 19.734 19.000 0.002 0.000 1.227 6 A HN 0.869 nan 8.150 nan 0.000 0.498 7 N N -0.707 117.994 118.700 0.002 0.000 2.404 7 N HA 0.359 5.100 4.740 0.000 0.000 0.297 7 N C 0.637 176.148 175.510 0.002 0.000 1.163 7 N CA -0.060 52.991 53.050 0.001 0.000 0.864 7 N CB 1.998 40.486 38.487 0.001 0.000 1.247 7 N HN 0.492 nan 8.380 nan 0.000 0.510 8 V N -0.572 119.342 119.914 0.001 0.000 3.235 8 V HA 0.346 4.467 4.120 0.000 0.000 0.259 8 V C 0.921 177.016 176.094 0.001 0.000 1.133 8 V CA 0.246 62.547 62.300 0.001 0.000 1.128 8 V CB -0.798 31.024 31.823 -0.000 0.000 0.757 8 V HN 0.591 nan 8.190 nan 0.000 0.469 9 A N 0.684 123.504 122.820 0.001 0.000 2.409 9 A HA 0.780 5.100 4.320 0.000 0.000 0.262 9 A C 0.401 177.987 177.584 0.003 0.000 1.113 9 A CA 0.472 52.510 52.037 0.002 0.000 0.790 9 A CB 0.034 19.035 19.000 0.001 0.000 1.046 9 A HN 1.751 nan 8.150 nan 0.000 0.496 10 A N 4.611 127.433 122.820 0.004 0.000 2.770 10 A HA 0.577 4.897 4.320 0.000 0.000 0.295 10 A C -2.192 175.396 177.584 0.007 0.000 1.256 10 A CA -0.478 51.562 52.037 0.005 0.000 0.870 10 A CB 0.619 19.623 19.000 0.006 0.000 1.451 10 A HN 0.508 nan 8.150 nan 0.000 0.505 11 P HA -0.013 nan 4.420 nan 0.000 0.221 11 P C 0.252 177.557 177.300 0.008 0.000 1.155 11 P CA 1.047 64.151 63.100 0.006 0.000 0.812 11 P CB 0.290 31.992 31.700 0.004 0.000 0.801 12 D N 0.083 120.487 120.400 0.006 0.000 2.324 12 D HA 0.176 4.816 4.640 0.000 0.000 0.235 12 D C 0.781 177.086 176.300 0.008 0.000 1.095 12 D CA 0.216 54.219 54.000 0.005 0.000 0.871 12 D CB -0.126 40.675 40.800 0.002 0.000 0.906 12 D HN 0.159 nan 8.370 nan 0.000 0.522 13 A N 0.299 123.127 122.820 0.014 0.000 2.293 13 A HA 0.720 5.041 4.320 0.000 0.000 0.302 13 A C 0.591 178.197 177.584 0.036 0.000 1.119 13 A CA -0.503 51.548 52.037 0.023 0.000 0.823 13 A CB 0.594 19.608 19.000 0.024 0.000 1.097 13 A HN 0.200 nan 8.150 nan 0.000 0.491 14 R N 1.036 121.569 120.500 0.056 0.000 2.360 14 R HA 0.637 4.977 4.340 0.000 0.000 0.318 14 R C -1.234 175.183 176.300 0.194 0.000 0.950 14 R CA -0.424 55.739 56.100 0.105 0.000 0.837 14 R CB 0.783 31.120 30.300 0.061 0.000 1.165 14 R HN 0.940 nan 8.270 nan 0.000 0.458 15 V N 1.221 121.232 119.914 0.162 0.000 2.628 15 V HA 0.874 4.994 4.120 0.000 0.000 0.306 15 V C 0.140 176.210 176.094 -0.040 0.000 1.045 15 V CA -0.953 61.395 62.300 0.081 0.000 0.905 15 V CB 1.933 33.765 31.823 0.015 0.000 0.997 15 V HN 1.119 nan 8.190 nan 0.000 0.436 16 A N 5.392 128.058 122.820 -0.256 0.000 2.318 16 A HA 0.883 5.203 4.320 0.000 0.000 0.324 16 A C -0.778 176.629 177.584 -0.295 0.000 1.170 16 A CA -0.510 51.236 52.037 -0.484 0.000 0.810 16 A CB 0.656 19.019 19.000 -1.062 0.000 1.198 16 A HN 0.757 nan 8.150 nan 0.000 0.484 17 I N 2.278 122.691 120.570 -0.261 0.000 2.378 17 I HA 0.364 4.534 4.170 0.000 0.000 0.291 17 I C 0.139 176.091 176.117 -0.275 0.000 0.992 17 I CA -0.356 60.800 61.300 -0.239 0.000 1.154 17 I CB 2.281 40.144 38.000 -0.229 0.000 1.315 17 I HN 0.716 nan 8.210 nan 0.000 0.448 18 T N 4.958 119.363 114.554 -0.248 0.000 2.758 18 T HA 0.660 5.011 4.350 0.000 0.000 0.285 18 T C -0.385 174.152 174.700 -0.273 0.000 0.981 18 T CA -0.578 61.378 62.100 -0.240 0.000 0.965 18 T CB 1.220 69.990 68.868 -0.164 0.000 0.927 18 T HN 0.288 nan 8.240 nan 0.000 0.448 19 I N 2.306 122.651 120.570 -0.376 0.000 2.530 19 I HA 0.588 4.758 4.170 0.000 0.000 0.297 19 I C 0.323 176.355 176.117 -0.141 0.000 1.011 19 I CA -1.390 59.678 61.300 -0.386 0.000 1.107 19 I CB 1.985 39.487 38.000 -0.830 0.000 1.285 19 I HN 0.861 nan 8.210 nan 0.000 0.436 20 A N 5.888 128.699 122.820 -0.015 0.000 2.328 20 A HA 0.351 4.671 4.320 0.000 0.000 0.284 20 A C 1.138 178.910 177.584 0.313 0.000 1.160 20 A CA -0.580 51.547 52.037 0.149 0.000 0.818 20 A CB 0.410 19.481 19.000 0.118 0.000 1.087 20 A HN 0.925 nan 8.150 nan 0.000 0.504 21 R N 2.453 123.212 120.500 0.433 0.000 2.153 21 R HA 0.015 4.355 4.340 0.000 0.000 0.218 21 R C 0.098 176.620 176.300 0.369 0.000 1.072 21 R CA 0.212 56.584 56.100 0.454 0.000 0.990 21 R CB -0.171 30.299 30.300 0.284 0.000 0.889 21 R HN 0.463 nan 8.270 nan 0.000 0.452 22 F N 3.823 123.866 119.950 0.154 0.000 2.602 22 F HA 0.046 4.574 4.527 0.000 0.000 0.385 22 F C 0.105 175.983 175.800 0.130 0.000 1.063 22 F CA 0.058 58.130 58.000 0.121 0.000 1.233 22 F CB -0.092 38.975 39.000 0.111 0.000 1.067 22 F HN 0.295 nan 8.300 nan 0.000 0.564 23 N N 2.565 121.615 118.700 0.582 0.000 2.882 23 N HA -0.277 4.463 4.740 0.000 0.000 0.249 23 N C 1.396 177.064 175.510 0.263 0.000 1.079 23 N CA 1.204 54.411 53.050 0.261 0.000 0.800 23 N CB -1.335 37.160 38.487 0.013 0.000 1.124 23 N HN 0.856 nan 8.380 nan 0.000 0.557 24 Q N -0.736 119.243 119.800 0.298 0.000 2.234 24 Q HA -0.151 4.189 4.340 0.000 0.000 0.206 24 Q C 1.798 177.938 176.000 0.233 0.000 0.980 24 Q CA 1.489 57.458 55.803 0.277 0.000 0.869 24 Q CB -0.529 28.364 28.738 0.257 0.000 0.912 24 Q HN 0.469 nan 8.270 nan 0.000 0.436 25 F N 0.970 120.986 119.950 0.110 0.000 2.147 25 F HA -0.217 4.310 4.527 0.000 0.000 0.301 25 F C 1.585 177.424 175.800 0.066 0.000 1.084 25 F CA 1.683 59.730 58.000 0.077 0.000 1.268 25 F CB 0.040 39.080 39.000 0.066 0.000 1.009 25 F HN 0.109 nan 8.300 nan 0.000 0.486 26 I N -0.618 120.115 120.570 0.271 0.000 2.810 26 I HA -0.170 4.000 4.170 0.000 0.000 0.262 26 I C 1.859 178.014 176.117 0.063 0.000 1.131 26 I CA 0.390 61.781 61.300 0.151 0.000 1.453 26 I CB -0.447 37.655 38.000 0.169 0.000 1.161 26 I HN -0.024 nan 8.210 nan 0.000 0.444 27 N N 1.092 119.848 118.700 0.094 0.000 2.272 27 N HA -0.193 4.547 4.740 0.000 0.000 0.185 27 N C 1.269 176.814 175.510 0.058 0.000 1.014 27 N CA 1.239 54.327 53.050 0.063 0.000 0.870 27 N CB -0.403 38.148 38.487 0.105 0.000 0.975 27 N HN 0.326 nan 8.380 nan 0.000 0.433 28 D N 0.088 120.542 120.400 0.090 0.000 2.092 28 D HA -0.102 4.538 4.640 0.000 0.000 0.193 28 D C 1.881 178.185 176.300 0.007 0.000 0.994 28 D CA 0.905 54.955 54.000 0.083 0.000 0.828 28 D CB -0.397 40.425 40.800 0.037 0.000 0.963 28 D HN 0.093 nan 8.370 nan 0.000 0.450 29 S N -0.313 115.364 115.700 -0.039 0.000 2.382 29 S HA -0.120 4.351 4.470 0.000 0.000 0.228 29 S C 1.919 176.499 174.600 -0.034 0.000 1.027 29 S CA 0.351 58.524 58.200 -0.045 0.000 0.991 29 S CB -0.242 62.922 63.200 -0.061 0.000 0.823 29 S HN 0.042 nan 8.310 nan 0.000 0.469 30 L N 1.301 122.505 121.223 -0.032 0.000 2.043 30 L HA -0.055 4.285 4.340 0.000 0.000 0.212 30 L C 2.202 179.033 176.870 -0.065 0.000 1.075 30 L CA 1.462 56.273 54.840 -0.049 0.000 0.752 30 L CB -1.047 40.978 42.059 -0.057 0.000 0.891 30 L HN 0.364 nan 8.230 nan 0.000 0.432 31 L N -0.445 120.736 121.223 -0.069 0.000 1.948 31 L HA -0.216 4.124 4.340 0.000 0.000 0.212 31 L C 2.194 179.032 176.870 -0.052 0.000 1.074 31 L CA 1.893 56.681 54.840 -0.086 0.000 0.753 31 L CB -1.271 40.738 42.059 -0.082 0.000 0.888 31 L HN 0.297 nan 8.230 nan 0.000 0.432 32 D N -0.173 120.211 120.400 -0.026 0.000 2.242 32 D HA -0.247 4.393 4.640 0.000 0.000 0.190 32 D C 2.045 178.330 176.300 -0.025 0.000 1.012 32 D CA 1.703 55.692 54.000 -0.018 0.000 0.875 32 D CB -0.857 39.934 40.800 -0.016 0.000 0.922 32 D HN 0.564 nan 8.370 nan 0.000 0.448 33 G N 0.569 109.351 108.800 -0.030 0.000 2.459 33 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 33 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 33 G C 1.746 176.626 174.900 -0.032 0.000 1.183 33 G CA 1.888 46.971 45.100 -0.028 0.000 0.776 33 G HN 0.470 nan 8.290 nan 0.000 0.552 34 A N 0.185 122.977 122.820 -0.045 0.000 1.865 34 A HA 0.005 4.325 4.320 0.000 0.000 0.217 34 A C 2.658 180.216 177.584 -0.044 0.000 1.191 34 A CA 2.411 54.417 52.037 -0.052 0.000 0.623 34 A CB -0.891 18.063 19.000 -0.076 0.000 0.826 34 A HN 0.392 nan 8.150 nan 0.000 0.444 35 V N 0.751 120.639 119.914 -0.044 0.000 2.252 35 V HA -0.342 3.778 4.120 0.000 0.000 0.249 35 V C 2.332 178.414 176.094 -0.020 0.000 1.056 35 V CA 2.705 64.986 62.300 -0.032 0.000 1.022 35 V CB -1.231 30.577 31.823 -0.025 0.000 0.641 35 V HN 0.782 nan 8.190 nan 0.000 0.445 36 D N 0.424 120.813 120.400 -0.017 0.000 2.106 36 D HA -0.209 4.431 4.640 0.000 0.000 0.191 36 D C 2.089 178.382 176.300 -0.012 0.000 0.997 36 D CA 1.829 55.822 54.000 -0.012 0.000 0.834 36 D CB -0.274 40.520 40.800 -0.011 0.000 0.956 36 D HN 0.391 nan 8.370 nan 0.000 0.448 37 A N 0.460 123.270 122.820 -0.016 0.000 1.859 37 A HA -0.232 4.088 4.320 0.000 0.000 0.218 37 A C 2.453 180.030 177.584 -0.012 0.000 1.209 37 A CA 1.977 54.006 52.037 -0.014 0.000 0.639 37 A CB -1.322 17.667 19.000 -0.018 0.000 0.835 37 A HN 0.427 nan 8.150 nan 0.000 0.450 38 L N -0.675 120.538 121.223 -0.016 0.000 1.976 38 L HA -0.300 4.040 4.340 0.000 0.000 0.223 38 L C 3.143 180.009 176.870 -0.006 0.000 1.081 38 L CA 2.601 57.434 54.840 -0.012 0.000 0.784 38 L CB -1.231 40.818 42.059 -0.017 0.000 0.896 38 L HN 0.776 nan 8.230 nan 0.000 0.438 39 T N -1.998 112.553 114.554 -0.005 0.000 2.612 39 T HA -0.285 4.065 4.350 0.000 0.000 0.259 39 T C 1.935 176.634 174.700 -0.001 0.000 1.065 39 T CA 1.302 63.401 62.100 -0.001 0.000 1.167 39 T CB -0.542 68.326 68.868 -0.000 0.000 0.863 39 T HN 0.261 nan 8.240 nan 0.000 0.407 40 R N 0.406 120.905 120.500 -0.002 0.000 2.103 40 R HA -0.076 4.265 4.340 0.000 0.000 0.242 40 R C 2.305 178.604 176.300 -0.002 0.000 1.142 40 R CA 1.767 57.866 56.100 -0.002 0.000 0.960 40 R CB -0.293 30.006 30.300 -0.003 0.000 0.858 40 R HN 0.467 nan 8.270 nan 0.000 0.439 41 I N -0.667 119.901 120.570 -0.003 0.000 2.512 41 I HA 0.053 4.223 4.170 0.000 0.000 0.247 41 I C 2.240 178.356 176.117 -0.001 0.000 1.094 41 I CA 1.328 62.627 61.300 -0.002 0.000 1.427 41 I CB -1.217 36.781 38.000 -0.004 0.000 1.149 41 I HN 0.364 nan 8.210 nan 0.000 0.438 42 G N -0.360 108.439 108.800 -0.002 0.000 2.920 42 G HA2 -0.061 3.899 3.960 0.000 0.000 0.208 42 G HA3 -0.061 3.899 3.960 0.000 0.000 0.208 42 G C 0.808 175.709 174.900 0.001 0.000 1.159 42 G CA 0.101 45.201 45.100 -0.000 0.000 0.784 42 G HN 0.364 nan 8.290 nan 0.000 0.535 43 Q N -1.565 118.236 119.800 0.001 0.000 2.460 43 Q HA -0.167 4.173 4.340 0.000 0.000 0.248 43 Q C 0.426 176.428 176.000 0.004 0.000 0.847 43 Q CA 0.411 56.216 55.803 0.003 0.000 1.214 43 Q CB -2.183 26.556 28.738 0.003 0.000 1.523 43 Q HN 0.278 nan 8.270 nan 0.000 0.602 44 V N 1.394 121.311 119.914 0.005 0.000 2.521 44 V HA 0.075 4.195 4.120 0.000 0.000 0.286 44 V C 0.896 176.995 176.094 0.009 0.000 1.034 44 V CA -0.123 62.182 62.300 0.008 0.000 1.045 44 V CB 1.144 32.972 31.823 0.009 0.000 0.974 44 V HN 0.034 nan 8.190 nan 0.000 0.480 45 K N 4.770 125.177 120.400 0.012 0.000 2.379 45 K HA 0.047 4.367 4.320 0.000 0.000 0.284 45 K C 1.049 177.659 176.600 0.016 0.000 1.044 45 K CA -0.061 56.233 56.287 0.012 0.000 0.974 45 K CB 0.639 33.146 32.500 0.011 0.000 0.962 45 K HN 0.849 nan 8.250 nan 0.000 0.474 46 D N 1.934 122.343 120.400 0.014 0.000 2.358 46 D HA -0.120 4.520 4.640 0.000 0.000 0.241 46 D C 0.041 176.355 176.300 0.023 0.000 1.094 46 D CA 0.252 54.263 54.000 0.017 0.000 0.907 46 D CB 0.011 40.819 40.800 0.013 0.000 0.893 46 D HN 0.568 nan 8.370 nan 0.000 0.528 47 D N -1.109 119.306 120.400 0.025 0.000 2.369 47 D HA -0.006 4.634 4.640 0.000 0.000 0.211 47 D C 1.023 177.349 176.300 0.042 0.000 1.077 47 D CA -0.332 53.687 54.000 0.031 0.000 0.842 47 D CB -0.041 40.773 40.800 0.024 0.000 0.947 47 D HN -0.116 nan 8.370 nan 0.000 0.509 48 N N 0.340 119.066 118.700 0.043 0.000 2.280 48 N HA 0.159 4.899 4.740 0.000 0.000 0.192 48 N C -0.085 175.480 175.510 0.092 0.000 1.109 48 N CA 0.070 53.158 53.050 0.063 0.000 0.855 48 N CB 1.109 39.624 38.487 0.046 0.000 0.974 48 N HN 0.338 nan 8.380 nan 0.000 0.482 49 I N 1.468 122.074 120.570 0.060 0.000 2.325 49 I HA 0.085 4.255 4.170 0.000 0.000 0.291 49 I C 0.365 176.506 176.117 0.040 0.000 1.019 49 I CA -0.240 61.082 61.300 0.037 0.000 1.302 49 I CB 1.239 39.243 38.000 0.008 0.000 1.401 49 I HN -0.108 nan 8.210 nan 0.000 0.485 50 T N 4.308 118.872 114.554 0.017 0.000 2.841 50 T HA 0.648 4.998 4.350 0.000 0.000 0.283 50 T C -0.803 173.835 174.700 -0.104 0.000 1.000 50 T CA -0.639 61.460 62.100 -0.001 0.000 0.977 50 T CB 1.768 70.692 68.868 0.093 0.000 0.979 50 T HN 0.185 nan 8.240 nan 0.000 0.446 51 V N 4.276 124.145 119.914 -0.076 0.000 2.409 51 V HA 0.550 4.670 4.120 0.000 0.000 0.291 51 V C -0.471 175.543 176.094 -0.134 0.000 1.020 51 V CA -0.690 61.518 62.300 -0.154 0.000 0.848 51 V CB 1.733 33.472 31.823 -0.138 0.000 0.990 51 V HN 0.906 nan 8.190 nan 0.000 0.430 52 V N 4.440 124.226 119.914 -0.213 0.000 2.350 52 V HA 0.377 4.497 4.120 0.000 0.000 0.285 52 V C -0.836 175.171 176.094 -0.143 0.000 1.014 52 V CA -0.809 61.429 62.300 -0.104 0.000 0.831 52 V CB 1.305 33.080 31.823 -0.081 0.000 1.000 52 V HN 0.894 nan 8.190 nan 0.000 0.433 53 W N 5.142 126.435 121.300 -0.012 0.000 2.388 53 W HA 0.534 5.194 4.660 0.000 0.000 0.308 53 W C 0.294 176.818 176.519 0.009 0.000 1.263 53 W CA -0.463 56.882 57.345 0.001 0.000 1.286 53 W CB 1.040 30.505 29.460 0.009 0.000 1.294 53 W HN 0.530 nan 8.180 nan 0.000 0.493 54 V N 3.120 123.149 119.914 0.191 0.000 2.834 54 V HA 0.517 4.637 4.120 0.000 0.000 0.313 54 V C -1.500 174.712 176.094 0.196 0.000 1.060 54 V CA -2.281 60.110 62.300 0.153 0.000 0.989 54 V CB 1.603 33.475 31.823 0.083 0.000 1.041 54 V HN 0.300 nan 8.190 nan 0.000 0.459 55 P HA 0.081 nan 4.420 nan 0.000 0.212 55 P C 0.728 178.166 177.300 0.230 0.000 1.180 55 P CA 1.545 64.747 63.100 0.171 0.000 0.906 55 P CB 0.027 31.800 31.700 0.122 0.000 0.782 56 G N -1.754 107.185 108.800 0.232 0.000 2.491 56 G HA2 0.446 4.407 3.960 0.000 0.000 0.327 56 G HA3 0.446 4.407 3.960 0.000 0.000 0.327 56 G C 0.968 175.998 174.900 0.217 0.000 1.189 56 G CA 0.119 45.397 45.100 0.296 0.000 0.956 56 G HN 0.190 nan 8.290 nan 0.000 0.491 57 A N -0.267 122.664 122.820 0.185 0.000 2.015 57 A HA -0.036 4.284 4.320 0.000 0.000 0.219 57 A C 1.890 179.547 177.584 0.122 0.000 1.163 57 A CA 1.394 53.489 52.037 0.096 0.000 0.646 57 A CB -0.618 18.402 19.000 0.032 0.000 0.806 57 A HN 0.761 nan 8.150 nan 0.000 0.448 58 Y N 1.498 121.825 120.300 0.044 0.000 2.315 58 Y HA -0.179 4.371 4.550 0.000 0.000 0.288 58 Y C 1.944 177.865 175.900 0.035 0.000 1.154 58 Y CA 1.867 59.987 58.100 0.033 0.000 1.229 58 Y CB 0.118 38.610 38.460 0.053 0.000 0.980 58 Y HN 0.444 nan 8.280 nan 0.000 0.540 59 E N -0.169 120.058 120.200 0.046 0.000 2.299 59 E HA -0.083 4.267 4.350 0.000 0.000 0.193 59 E C 2.344 178.908 176.600 -0.060 0.000 0.998 59 E CA 0.446 56.827 56.400 -0.031 0.000 0.851 59 E CB -0.565 29.172 29.700 0.061 0.000 0.795 59 E HN 0.508 nan 8.360 nan 0.000 0.492 60 L N 1.043 122.241 121.223 -0.043 0.000 2.034 60 L HA -0.221 4.119 4.340 0.000 0.000 0.217 60 L C -0.439 176.390 176.870 -0.069 0.000 1.077 60 L CA 1.994 56.800 54.840 -0.056 0.000 0.769 60 L CB -1.926 40.099 42.059 -0.058 0.000 0.890 60 L HN 0.146 nan 8.230 nan 0.000 0.435 61 P HA -0.211 nan 4.420 nan 0.000 0.210 61 P C 2.012 179.268 177.300 -0.073 0.000 1.189 61 P CA 1.221 64.273 63.100 -0.081 0.000 0.920 61 P CB -0.022 31.607 31.700 -0.119 0.000 0.782 62 L N -0.896 120.272 121.223 -0.092 0.000 2.010 62 L HA -0.333 4.007 4.340 0.000 0.000 0.219 62 L C 2.221 179.069 176.870 -0.037 0.000 1.077 62 L CA 2.479 57.283 54.840 -0.060 0.000 0.773 62 L CB -1.137 40.887 42.059 -0.060 0.000 0.892 62 L HN -0.022 nan 8.230 nan 0.000 0.436 63 A N -0.581 122.216 122.820 -0.038 0.000 1.865 63 A HA -0.289 4.031 4.320 0.000 0.000 0.217 63 A C 2.317 179.875 177.584 -0.043 0.000 1.191 63 A CA 2.789 54.807 52.037 -0.031 0.000 0.623 63 A CB -1.154 17.826 19.000 -0.033 0.000 0.826 63 A HN 0.632 nan 8.150 nan 0.000 0.444 64 T N -1.926 112.595 114.554 -0.055 0.000 2.867 64 T HA -0.157 4.193 4.350 0.000 0.000 0.268 64 T C 1.726 176.409 174.700 -0.028 0.000 1.057 64 T CA 1.651 63.717 62.100 -0.058 0.000 1.136 64 T CB -0.344 68.488 68.868 -0.061 0.000 0.874 64 T HN 0.634 nan 8.240 nan 0.000 0.466 65 E N 1.340 121.527 120.200 -0.023 0.000 2.023 65 E HA -0.158 4.192 4.350 0.000 0.000 0.196 65 E C 2.530 179.135 176.600 0.008 0.000 1.003 65 E CA 1.302 57.696 56.400 -0.009 0.000 0.809 65 E CB -0.663 29.027 29.700 -0.016 0.000 0.755 65 E HN 0.636 nan 8.360 nan 0.000 0.449 66 A N 1.423 124.248 122.820 0.009 0.000 1.884 66 A HA -0.246 4.074 4.320 0.000 0.000 0.219 66 A C 2.308 179.928 177.584 0.060 0.000 1.197 66 A CA 1.973 54.027 52.037 0.028 0.000 0.637 66 A CB -1.050 17.965 19.000 0.025 0.000 0.827 66 A HN 0.389 nan 8.150 nan 0.000 0.450 67 L N -1.231 120.026 121.223 0.057 0.000 2.042 67 L HA -0.249 4.092 4.340 0.000 0.000 0.210 67 L C 3.097 180.080 176.870 0.189 0.000 1.076 67 L CA 1.363 56.283 54.840 0.132 0.000 0.749 67 L CB -0.730 41.296 42.059 -0.056 0.000 0.893 67 L HN 0.501 nan 8.230 nan 0.000 0.432 68 A N -0.321 122.555 122.820 0.093 0.000 1.897 68 A HA -0.126 4.194 4.320 0.000 0.000 0.215 68 A C 2.315 179.938 177.584 0.066 0.000 1.181 68 A CA 1.033 53.120 52.037 0.084 0.000 0.620 68 A CB -0.220 18.804 19.000 0.041 0.000 0.821 68 A HN 0.196 nan 8.150 nan 0.000 0.443 69 K N 0.352 120.781 120.400 0.048 0.000 2.103 69 K HA -0.129 4.191 4.320 0.000 0.000 0.207 69 K C 2.259 178.879 176.600 0.033 0.000 1.048 69 K CA 1.372 57.678 56.287 0.032 0.000 0.930 69 K CB -0.691 31.823 32.500 0.023 0.000 0.716 69 K HN 0.515 nan 8.250 nan 0.000 0.444 70 S N 0.087 115.819 115.700 0.054 0.000 2.420 70 S HA -0.165 4.305 4.470 0.000 0.000 0.237 70 S C 1.653 176.250 174.600 -0.005 0.000 1.023 70 S CA 2.027 60.248 58.200 0.036 0.000 0.991 70 S CB -0.436 62.812 63.200 0.080 0.000 0.792 70 S HN 0.554 nan 8.310 nan 0.000 0.488 71 G N 0.040 108.847 108.800 0.013 0.000 2.220 71 G HA2 -0.413 3.547 3.960 0.000 0.000 0.269 71 G HA3 -0.413 3.547 3.960 0.000 0.000 0.269 71 G C 1.057 175.905 174.900 -0.086 0.000 0.977 71 G CA 1.259 46.349 45.100 -0.017 0.000 0.634 71 G HN 1.157 nan 8.290 nan 0.000 0.539 72 K N -1.078 119.202 120.400 -0.200 0.000 2.280 72 K HA 0.326 4.647 4.320 0.000 0.000 0.202 72 K C 0.840 177.075 176.600 -0.609 0.000 1.047 72 K CA 1.600 57.601 56.287 -0.478 0.000 0.942 72 K CB -0.335 31.731 32.500 -0.725 0.000 0.739 72 K HN 0.749 nan 8.250 nan 0.000 0.457 73 Y N -0.557 119.738 120.300 -0.008 0.000 2.509 73 Y HA 0.334 4.884 4.550 0.000 0.000 0.341 73 Y C 0.696 176.590 175.900 -0.009 0.000 1.038 73 Y CA -1.496 56.598 58.100 -0.010 0.000 1.089 73 Y CB 2.176 40.628 38.460 -0.013 0.000 1.241 73 Y HN 0.025 nan 8.280 nan 0.000 0.468 74 D N 1.060 121.548 120.400 0.147 0.000 2.333 74 D HA 0.310 4.950 4.640 0.000 0.000 0.208 74 D C 0.046 176.385 176.300 0.066 0.000 0.984 74 D CA 0.743 54.789 54.000 0.076 0.000 0.873 74 D CB 0.583 41.413 40.800 0.050 0.000 0.935 74 D HN 0.536 nan 8.370 nan 0.000 0.521 75 A N -0.069 122.797 122.820 0.078 0.000 2.590 75 A HA 0.466 4.786 4.320 0.000 0.000 0.294 75 A C -1.561 176.021 177.584 -0.003 0.000 1.046 75 A CA -0.605 51.452 52.037 0.033 0.000 0.684 75 A CB 1.241 20.251 19.000 0.016 0.000 1.279 75 A HN -0.112 nan 8.150 nan 0.000 0.415 76 V N 1.171 121.066 119.914 -0.032 0.000 2.487 76 V HA 0.536 4.656 4.120 0.000 0.000 0.298 76 V C -0.299 175.749 176.094 -0.076 0.000 1.028 76 V CA -0.658 61.589 62.300 -0.088 0.000 0.860 76 V CB 1.636 33.398 31.823 -0.101 0.000 0.991 76 V HN 0.770 nan 8.190 nan 0.000 0.427 77 V N 4.026 123.878 119.914 -0.103 0.000 2.383 77 V HA 0.654 4.774 4.120 0.000 0.000 0.275 77 V C 0.584 176.599 176.094 -0.132 0.000 1.036 77 V CA -0.376 61.864 62.300 -0.099 0.000 0.889 77 V CB 1.412 33.175 31.823 -0.100 0.000 0.985 77 V HN 0.981 nan 8.190 nan 0.000 0.459 78 A N 6.600 129.345 122.820 -0.125 0.000 2.253 78 A HA 0.769 5.090 4.320 0.000 0.000 0.316 78 A C -0.885 176.573 177.584 -0.209 0.000 1.327 78 A CA -0.370 51.574 52.037 -0.156 0.000 0.917 78 A CB 0.207 19.134 19.000 -0.122 0.000 1.162 78 A HN 0.612 nan 8.150 nan 0.000 0.535 79 L N 2.356 123.453 121.223 -0.209 0.000 2.322 79 L HA 0.867 5.208 4.340 0.000 0.000 0.281 79 L C 0.590 177.349 176.870 -0.185 0.000 1.014 79 L CA 0.203 54.917 54.840 -0.209 0.000 0.815 79 L CB 1.502 43.437 42.059 -0.207 0.000 1.247 79 L HN 0.943 nan 8.230 nan 0.000 0.421 80 G N 1.038 109.732 108.800 -0.177 0.000 2.466 80 G HA2 0.508 4.468 3.960 0.000 0.000 0.291 80 G HA3 0.508 4.468 3.960 0.000 0.000 0.291 80 G C -1.583 173.249 174.900 -0.113 0.000 1.460 80 G CA -0.465 44.565 45.100 -0.118 0.000 0.791 80 G HN 0.358 nan 8.290 nan 0.000 0.505 81 T N -0.016 114.497 114.554 -0.069 0.000 2.841 81 T HA 0.604 4.954 4.350 0.000 0.000 0.283 81 T C -0.759 173.896 174.700 -0.075 0.000 1.000 81 T CA -0.338 61.728 62.100 -0.057 0.000 0.977 81 T CB 1.731 70.586 68.868 -0.021 0.000 0.979 81 T HN 0.656 nan 8.240 nan 0.000 0.446 82 V N 5.253 125.151 119.914 -0.026 0.000 2.357 82 V HA 0.459 4.579 4.120 0.000 0.000 0.281 82 V C -0.301 175.904 176.094 0.185 0.000 1.015 82 V CA -0.736 61.570 62.300 0.010 0.000 0.827 82 V CB 0.954 32.745 31.823 -0.053 0.000 1.018 82 V HN 0.787 nan 8.190 nan 0.000 0.432 83 I N 3.927 124.567 120.570 0.116 0.000 2.353 83 I HA 0.470 4.640 4.170 0.000 0.000 0.293 83 I C 0.733 176.929 176.117 0.131 0.000 0.992 83 I CA -0.572 60.792 61.300 0.106 0.000 1.268 83 I CB 1.287 39.291 38.000 0.007 0.000 1.387 83 I HN 0.563 nan 8.210 nan 0.000 0.478 84 R N 4.160 124.575 120.500 -0.142 0.000 2.522 84 R HA 0.303 4.643 4.340 0.000 0.000 0.284 84 R C 0.206 176.427 176.300 -0.131 0.000 1.032 84 R CA 0.186 56.041 56.100 -0.407 0.000 1.049 84 R CB 0.594 30.328 30.300 -0.943 0.000 0.956 84 R HN 0.882 nan 8.270 nan 0.000 0.422 85 G N 1.463 110.252 108.800 -0.018 0.000 2.857 85 G HA2 0.314 4.274 3.960 0.000 0.000 0.217 85 G HA3 0.314 4.274 3.960 0.000 0.000 0.217 85 G C 0.586 175.484 174.900 -0.004 0.000 1.357 85 G CA -0.283 44.824 45.100 0.012 0.000 1.033 85 G HN 0.678 nan 8.290 nan 0.000 0.571 86 G N -1.155 107.655 108.800 0.016 0.000 2.484 86 G HA2 0.260 4.220 3.960 0.000 0.000 0.218 86 G HA3 0.260 4.220 3.960 0.000 0.000 0.218 86 G C 0.969 175.887 174.900 0.029 0.000 1.130 86 G CA 1.708 46.815 45.100 0.011 0.000 0.784 86 G HN 0.959 nan 8.290 nan 0.000 0.543 87 T N -3.807 110.785 114.554 0.064 0.000 2.938 87 T HA 0.630 4.980 4.350 0.000 0.000 0.285 87 T C 1.033 175.810 174.700 0.128 0.000 1.028 87 T CA 0.080 62.236 62.100 0.094 0.000 1.005 87 T CB 1.950 70.887 68.868 0.116 0.000 1.157 87 T HN 0.197 nan 8.240 nan 0.000 0.550 88 A N -0.464 122.437 122.820 0.136 0.000 2.276 88 A HA 0.094 4.414 4.320 0.000 0.000 0.212 88 A C 1.810 179.464 177.584 0.117 0.000 1.230 88 A CA 0.266 52.359 52.037 0.093 0.000 0.844 88 A CB -1.448 17.573 19.000 0.035 0.000 0.860 88 A HN 1.044 nan 8.150 nan 0.000 0.486 89 H N -0.684 118.472 119.070 0.144 0.000 2.352 89 H HA -0.236 4.320 4.556 0.000 0.000 0.299 89 H C 1.745 177.140 175.328 0.112 0.000 1.097 89 H CA 2.202 58.351 56.048 0.168 0.000 1.311 89 H CB -0.263 29.578 29.762 0.131 0.000 1.377 89 H HN 0.612 nan 8.280 nan 0.000 0.504 90 F N 1.926 121.881 119.950 0.007 0.000 2.115 90 F HA -0.271 4.256 4.527 0.000 0.000 0.300 90 F C 2.429 178.136 175.800 -0.154 0.000 1.092 90 F CA 2.208 60.169 58.000 -0.066 0.000 1.245 90 F CB -0.311 38.671 39.000 -0.030 0.000 0.995 90 F HN 0.168 nan 8.300 nan 0.000 0.481 91 E N -0.588 119.475 120.200 -0.228 0.000 2.077 91 E HA -0.212 4.139 4.350 0.000 0.000 0.193 91 E C 1.943 178.242 176.600 -0.503 0.000 0.989 91 E CA 2.014 58.144 56.400 -0.451 0.000 0.800 91 E CB -0.479 28.876 29.700 -0.576 0.000 0.746 91 E HN 0.627 nan 8.360 nan 0.000 0.452 92 Y N -1.136 119.052 120.300 -0.186 0.000 2.365 92 Y HA -0.012 4.538 4.550 0.000 0.000 0.293 92 Y C 2.082 177.881 175.900 -0.169 0.000 1.119 92 Y CA 0.374 58.380 58.100 -0.157 0.000 1.203 92 Y CB -0.447 37.923 38.460 -0.148 0.000 1.026 92 Y HN -0.071 nan 8.280 nan 0.000 0.549 93 V N 0.029 119.827 119.914 -0.193 0.000 2.229 93 V HA -0.287 3.833 4.120 0.000 0.000 0.243 93 V C 2.568 178.622 176.094 -0.066 0.000 1.042 93 V CA 1.925 64.156 62.300 -0.115 0.000 1.000 93 V CB -1.410 30.272 31.823 -0.234 0.000 0.637 93 V HN 0.385 nan 8.190 nan 0.000 0.446 94 A N 0.355 123.011 122.820 -0.273 0.000 1.978 94 A HA -0.112 4.208 4.320 0.000 0.000 0.220 94 A C 2.294 179.815 177.584 -0.104 0.000 1.170 94 A CA 2.095 53.993 52.037 -0.232 0.000 0.636 94 A CB -1.154 17.531 19.000 -0.525 0.000 0.810 94 A HN 0.577 nan 8.150 nan 0.000 0.448 95 G N -0.614 108.116 108.800 -0.118 0.000 2.454 95 G HA2 0.107 4.068 3.960 0.000 0.000 0.214 95 G HA3 0.107 4.068 3.960 0.000 0.000 0.214 95 G C 1.524 176.440 174.900 0.026 0.000 1.217 95 G CA 0.941 46.015 45.100 -0.043 0.000 0.799 95 G HN 0.735 nan 8.290 nan 0.000 0.538 96 G N 0.566 109.426 108.800 0.100 0.000 2.527 96 G HA2 0.153 4.113 3.960 0.000 0.000 0.219 96 G HA3 0.153 4.113 3.960 0.000 0.000 0.219 96 G C 1.636 176.558 174.900 0.037 0.000 1.117 96 G CA 1.507 46.680 45.100 0.121 0.000 0.759 96 G HN 0.683 nan 8.290 nan 0.000 0.556 97 A N 0.261 123.119 122.820 0.063 0.000 1.920 97 A HA 0.241 4.561 4.320 0.000 0.000 0.209 97 A C 2.532 180.198 177.584 0.137 0.000 1.229 97 A CA 1.569 53.645 52.037 0.065 0.000 0.671 97 A CB -0.667 18.384 19.000 0.086 0.000 0.886 97 A HN 0.378 nan 8.150 nan 0.000 0.461 98 S N 0.628 116.418 115.700 0.149 0.000 2.359 98 S HA -0.230 4.240 4.470 0.000 0.000 0.224 98 S C 1.740 176.305 174.600 -0.059 0.000 1.035 98 S CA 2.083 60.293 58.200 0.016 0.000 1.018 98 S CB -0.648 62.412 63.200 -0.234 0.000 0.876 98 S HN 0.697 nan 8.310 nan 0.000 0.448 99 N N 0.412 119.087 118.700 -0.042 0.000 2.207 99 N HA 0.093 4.833 4.740 0.000 0.000 0.182 99 N C 2.052 177.546 175.510 -0.027 0.000 1.020 99 N CA 0.738 53.763 53.050 -0.043 0.000 0.858 99 N CB -0.612 37.857 38.487 -0.029 0.000 0.991 99 N HN 0.491 nan 8.380 nan 0.000 0.427 100 G N 1.849 110.635 108.800 -0.023 0.000 2.514 100 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 100 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 100 G C 1.423 176.311 174.900 -0.021 0.000 1.198 100 G CA 0.728 45.804 45.100 -0.039 0.000 0.780 100 G HN 0.127 nan 8.290 nan 0.000 0.565 101 L N 0.746 121.975 121.223 0.009 0.000 2.012 101 L HA -0.138 4.203 4.340 0.000 0.000 0.210 101 L C 3.471 180.352 176.870 0.019 0.000 1.073 101 L CA 1.255 56.115 54.840 0.033 0.000 0.748 101 L CB -0.513 41.616 42.059 0.117 0.000 0.891 101 L HN 0.334 nan 8.230 nan 0.000 0.431 102 A N -1.085 121.735 122.820 -0.001 0.000 1.933 102 A HA -0.244 4.076 4.320 0.000 0.000 0.218 102 A C 2.535 180.106 177.584 -0.021 0.000 1.175 102 A CA 2.120 54.142 52.037 -0.025 0.000 0.628 102 A CB -0.694 18.266 19.000 -0.068 0.000 0.814 102 A HN 0.387 nan 8.150 nan 0.000 0.444 103 S N -0.669 115.018 115.700 -0.021 0.000 2.348 103 S HA -0.141 4.330 4.470 0.000 0.000 0.221 103 S C 1.945 176.537 174.600 -0.012 0.000 1.033 103 S CA 1.615 59.804 58.200 -0.018 0.000 1.010 103 S CB -0.594 62.594 63.200 -0.020 0.000 0.891 103 S HN 0.319 nan 8.310 nan 0.000 0.442 104 V N 2.431 122.338 119.914 -0.012 0.000 2.250 104 V HA -0.294 3.826 4.120 0.000 0.000 0.250 104 V C 2.826 178.919 176.094 -0.002 0.000 1.060 104 V CA 2.169 64.464 62.300 -0.008 0.000 1.030 104 V CB -1.447 30.369 31.823 -0.010 0.000 0.643 104 V HN 0.641 nan 8.190 nan 0.000 0.445 105 A N -0.845 121.975 122.820 -0.001 0.000 1.883 105 A HA -0.343 3.977 4.320 0.000 0.000 0.217 105 A C 2.270 179.853 177.584 -0.000 0.000 1.186 105 A CA 2.329 54.367 52.037 0.002 0.000 0.624 105 A CB -0.614 18.389 19.000 0.004 0.000 0.822 105 A HN 0.671 nan 8.150 nan 0.000 0.444 106 Q N -0.707 119.090 119.800 -0.005 0.000 2.119 106 Q HA -0.215 4.125 4.340 0.000 0.000 0.201 106 Q C 1.039 177.037 176.000 -0.004 0.000 0.972 106 Q CA 1.838 57.637 55.803 -0.007 0.000 0.847 106 Q CB -0.119 28.613 28.738 -0.011 0.000 0.903 106 Q HN 0.622 nan 8.270 nan 0.000 0.433 107 D N -0.076 120.322 120.400 -0.004 0.000 2.149 107 D HA -0.096 4.545 4.640 0.000 0.000 0.206 107 D C 2.034 178.335 176.300 0.001 0.000 0.967 107 D CA 1.544 55.542 54.000 -0.002 0.000 0.848 107 D CB -0.285 40.514 40.800 -0.003 0.000 0.998 107 D HN 0.347 nan 8.370 nan 0.000 0.474 108 S N -0.475 115.227 115.700 0.004 0.000 2.489 108 S HA 0.144 4.614 4.470 0.000 0.000 0.228 108 S C 1.925 176.530 174.600 0.009 0.000 0.995 108 S CA 1.044 59.249 58.200 0.008 0.000 0.934 108 S CB -0.098 63.110 63.200 0.013 0.000 0.771 108 S HN 0.337 nan 8.310 nan 0.000 0.522 109 G N 0.444 109.247 108.800 0.006 0.000 2.196 109 G HA2 -0.276 3.684 3.960 0.000 0.000 0.268 109 G HA3 -0.276 3.684 3.960 0.000 0.000 0.268 109 G C 0.148 175.054 174.900 0.010 0.000 0.975 109 G CA 0.380 45.484 45.100 0.006 0.000 0.648 109 G HN 0.805 nan 8.290 nan 0.000 0.538 110 V N 2.185 122.108 119.914 0.014 0.000 2.530 110 V HA 0.395 4.515 4.120 0.000 0.000 0.282 110 V C -1.452 174.651 176.094 0.015 0.000 1.048 110 V CA -1.338 60.974 62.300 0.021 0.000 0.997 110 V CB 1.276 33.118 31.823 0.032 0.000 0.987 110 V HN 0.113 nan 8.190 nan 0.000 0.477 111 P HA 0.200 nan 4.420 nan 0.000 0.271 111 P C -0.819 176.487 177.300 0.010 0.000 1.216 111 P CA 0.038 63.145 63.100 0.012 0.000 0.771 111 P CB 0.602 32.309 31.700 0.011 0.000 0.864 112 V N 2.959 122.881 119.914 0.014 0.000 2.448 112 V HA 0.604 4.724 4.120 0.000 0.000 0.295 112 V C 0.237 176.353 176.094 0.037 0.000 1.025 112 V CA -0.920 61.389 62.300 0.016 0.000 0.859 112 V CB 1.515 33.350 31.823 0.020 0.000 0.988 112 V HN 0.602 nan 8.190 nan 0.000 0.431 113 A N 4.417 127.251 122.820 0.023 0.000 2.289 113 A HA 0.665 4.985 4.320 0.000 0.000 0.298 113 A C -0.692 176.933 177.584 0.068 0.000 1.208 113 A CA -0.280 51.781 52.037 0.039 0.000 0.845 113 A CB 0.116 19.115 19.000 -0.001 0.000 1.125 113 A HN 0.788 nan 8.150 nan 0.000 0.517 114 F N 3.730 123.658 119.950 -0.037 0.000 2.499 114 F HA 0.483 5.010 4.527 0.001 0.000 0.353 114 F C 1.032 176.812 175.800 -0.035 0.000 1.196 114 F CA -0.339 57.639 58.000 -0.037 0.000 1.244 114 F CB 0.372 39.352 39.000 -0.032 0.000 1.577 114 F HN 0.508 nan 8.300 nan 0.000 0.614 115 G N 5.121 113.721 108.800 -0.333 0.000 4.464 115 G HA2 0.443 4.404 3.960 0.000 0.000 0.297 115 G HA3 0.443 4.404 3.960 0.000 0.000 0.297 115 G C -1.145 173.493 174.900 -0.437 0.000 1.342 115 G CA -0.294 44.633 45.100 -0.289 0.000 1.335 115 G HN 0.345 nan 8.290 nan 0.000 0.609 116 V N 1.591 121.017 119.914 -0.814 0.000 2.357 116 V HA 0.378 4.498 4.120 0.000 0.000 0.284 116 V C 0.379 176.274 176.094 -0.333 0.000 1.018 116 V CA -0.971 60.939 62.300 -0.650 0.000 0.841 116 V CB 1.487 32.769 31.823 -0.902 0.000 0.991 116 V HN 0.279 nan 8.190 nan 0.000 0.437 117 L N 4.734 125.866 121.223 -0.152 0.000 2.416 117 L HA 0.427 4.767 4.340 0.000 0.000 0.272 117 L C 0.486 177.374 176.870 0.030 0.000 1.161 117 L CA 0.215 55.036 54.840 -0.031 0.000 0.845 117 L CB 1.155 43.206 42.059 -0.013 0.000 1.119 117 L HN 0.841 nan 8.230 nan 0.000 0.464 118 T N -1.457 113.163 114.554 0.110 0.000 3.209 118 T HA 0.354 4.704 4.350 0.000 0.000 0.366 118 T C -0.074 174.772 174.700 0.245 0.000 1.293 118 T CA -0.838 61.395 62.100 0.221 0.000 1.417 118 T CB 0.668 69.668 68.868 0.219 0.000 1.013 118 T HN 0.666 nan 8.240 nan 0.000 0.572 119 T N -0.782 113.883 114.554 0.186 0.000 2.919 119 T HA 0.584 4.934 4.350 0.000 0.000 0.282 119 T C 0.537 175.206 174.700 -0.051 0.000 1.020 119 T CA -0.837 61.302 62.100 0.064 0.000 0.994 119 T CB 1.881 70.770 68.868 0.035 0.000 1.180 119 T HN 0.141 nan 8.240 nan 0.000 0.566 120 E N 0.275 120.418 120.200 -0.094 0.000 2.307 120 E HA 0.177 4.528 4.350 0.000 0.000 0.195 120 E C 0.820 177.352 176.600 -0.113 0.000 0.975 120 E CA 0.360 56.659 56.400 -0.169 0.000 0.878 120 E CB 0.363 29.983 29.700 -0.134 0.000 0.845 120 E HN 0.770 nan 8.360 nan 0.000 0.488 121 S N -0.669 114.994 115.700 -0.061 0.000 2.618 121 S HA 0.384 4.855 4.470 0.000 0.000 0.277 121 S C 0.739 175.327 174.600 -0.020 0.000 1.138 121 S CA -0.704 57.471 58.200 -0.042 0.000 0.844 121 S CB 1.021 64.201 63.200 -0.034 0.000 1.127 121 S HN -0.148 nan 8.310 nan 0.000 0.474 122 I N 1.157 121.715 120.570 -0.019 0.000 2.286 122 I HA -0.053 4.117 4.170 0.000 0.000 0.248 122 I C 2.634 178.756 176.117 0.008 0.000 1.115 122 I CA 1.697 62.993 61.300 -0.007 0.000 1.392 122 I CB -0.892 37.090 38.000 -0.030 0.000 1.065 122 I HN 0.953 nan 8.210 nan 0.000 0.418 123 E N 1.270 121.470 120.200 0.000 0.000 2.049 123 E HA -0.299 4.051 4.350 0.000 0.000 0.198 123 E C 2.154 178.764 176.600 0.016 0.000 1.007 123 E CA 1.963 58.368 56.400 0.009 0.000 0.809 123 E CB -0.318 29.381 29.700 -0.001 0.000 0.749 123 E HN 0.575 nan 8.360 nan 0.000 0.450 124 Q N -0.407 119.398 119.800 0.009 0.000 2.124 124 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 124 Q C 2.280 178.294 176.000 0.024 0.000 0.977 124 Q CA 1.360 57.171 55.803 0.013 0.000 0.850 124 Q CB -0.257 28.485 28.738 0.007 0.000 0.901 124 Q HN 0.451 nan 8.270 nan 0.000 0.429 125 A N 1.317 124.154 122.820 0.029 0.000 1.908 125 A HA -0.189 4.131 4.320 0.000 0.000 0.218 125 A C 2.025 179.639 177.584 0.050 0.000 1.181 125 A CA 1.238 53.298 52.037 0.039 0.000 0.627 125 A CB -0.619 18.408 19.000 0.045 0.000 0.818 125 A HN 0.292 nan 8.150 nan 0.000 0.445 126 I N -0.024 120.584 120.570 0.064 0.000 2.264 126 I HA -0.241 3.929 4.170 0.000 0.000 0.248 126 I C 2.177 178.323 176.117 0.047 0.000 1.111 126 I CA 1.617 62.963 61.300 0.076 0.000 1.382 126 I CB -1.591 36.463 38.000 0.091 0.000 1.060 126 I HN 0.478 nan 8.210 nan 0.000 0.418 127 E N 0.790 121.011 120.200 0.035 0.000 2.204 127 E HA -0.166 4.184 4.350 0.000 0.000 0.195 127 E C 1.955 178.567 176.600 0.020 0.000 0.990 127 E CA 0.868 57.282 56.400 0.025 0.000 0.821 127 E CB -0.000 29.712 29.700 0.020 0.000 0.750 127 E HN 0.487 nan 8.360 nan 0.000 0.477 128 R N -0.539 119.974 120.500 0.021 0.000 2.362 128 R HA 0.228 4.568 4.340 0.000 0.000 0.227 128 R C 0.837 177.141 176.300 0.008 0.000 0.905 128 R CA 0.225 56.333 56.100 0.014 0.000 1.067 128 R CB 0.856 31.166 30.300 0.016 0.000 1.078 128 R HN -0.071 nan 8.270 nan 0.000 0.516 129 A N 0.646 123.474 122.820 0.013 0.000 2.684 129 A HA 0.449 4.769 4.320 0.000 0.000 0.288 129 A C 0.751 178.335 177.584 -0.001 0.000 1.337 129 A CA 0.205 52.245 52.037 0.005 0.000 0.946 129 A CB 0.058 19.069 19.000 0.018 0.000 1.093 129 A HN 0.296 nan 8.150 nan 0.000 0.543 130 G N -0.646 108.155 108.800 0.000 0.000 2.245 130 G HA2 0.001 3.961 3.960 0.000 0.000 0.130 130 G HA3 0.001 3.961 3.960 0.000 0.000 0.130 130 G C 0.221 175.122 174.900 0.003 0.000 1.040 130 G CA 0.556 45.654 45.100 -0.003 0.000 0.713 130 G HN 1.366 nan 8.290 nan 0.000 0.488 131 T N -3.219 111.339 114.554 0.008 0.000 2.442 131 T HA 0.506 4.857 4.350 0.000 0.000 0.196 131 T C 1.572 176.278 174.700 0.009 0.000 0.744 131 T CA 0.662 62.769 62.100 0.011 0.000 1.320 131 T CB 0.402 69.280 68.868 0.017 0.000 1.899 131 T HN 0.063 nan 8.240 nan 0.000 0.464 132 K N 1.411 121.818 120.400 0.011 0.000 2.077 132 K HA -0.051 4.269 4.320 0.000 0.000 0.213 132 K C 1.844 178.449 176.600 0.009 0.000 1.051 132 K CA 1.804 58.097 56.287 0.010 0.000 0.929 132 K CB -0.607 31.899 32.500 0.010 0.000 0.715 132 K HN 0.599 nan 8.250 nan 0.000 0.451 133 A N 1.083 123.909 122.820 0.010 0.000 2.640 133 A HA 0.414 4.734 4.320 0.000 0.000 0.282 133 A C 0.702 178.291 177.584 0.008 0.000 1.357 133 A CA 0.352 52.395 52.037 0.010 0.000 0.946 133 A CB -0.700 18.307 19.000 0.013 0.000 1.065 133 A HN 0.440 nan 8.150 nan 0.000 0.541 134 G N 0.390 109.194 108.800 0.006 0.000 2.569 134 G HA2 -0.252 3.708 3.960 0.000 0.000 0.259 134 G HA3 -0.252 3.708 3.960 0.000 0.000 0.259 134 G C -0.224 174.676 174.900 -0.000 0.000 1.263 134 G CA 0.042 45.143 45.100 0.002 0.000 0.928 134 G HN 0.818 nan 8.290 nan 0.000 0.572 135 N N 0.453 119.150 118.700 -0.005 0.000 2.617 135 N HA 0.270 5.010 4.740 0.000 0.000 0.263 135 N C 1.128 176.628 175.510 -0.016 0.000 1.074 135 N CA -0.488 52.556 53.050 -0.011 0.000 0.841 135 N CB 1.169 39.647 38.487 -0.015 0.000 1.221 135 N HN 0.559 nan 8.380 nan 0.000 0.529 136 K N 1.154 121.544 120.400 -0.018 0.000 2.281 136 K HA -0.099 4.221 4.320 0.000 0.000 0.203 136 K C 1.492 178.066 176.600 -0.043 0.000 1.046 136 K CA 1.179 57.451 56.287 -0.025 0.000 0.938 136 K CB 0.066 32.549 32.500 -0.028 0.000 0.737 136 K HN 0.615 nan 8.250 nan 0.000 0.458 137 G N 1.166 109.936 108.800 -0.050 0.000 2.484 137 G HA2 -0.275 3.685 3.960 0.000 0.000 0.215 137 G HA3 -0.275 3.685 3.960 0.000 0.000 0.215 137 G C 1.612 176.482 174.900 -0.050 0.000 1.219 137 G CA 1.097 46.160 45.100 -0.063 0.000 0.791 137 G HN 0.369 nan 8.290 nan 0.000 0.550 138 A N 0.474 123.272 122.820 -0.036 0.000 1.972 138 A HA -0.044 4.276 4.320 0.000 0.000 0.219 138 A C 2.176 179.747 177.584 -0.022 0.000 1.169 138 A CA 2.101 54.121 52.037 -0.028 0.000 0.635 138 A CB -0.457 18.530 19.000 -0.021 0.000 0.810 138 A HN 0.548 nan 8.150 nan 0.000 0.446 139 E N -0.056 120.132 120.200 -0.019 0.000 2.072 139 E HA -0.112 4.238 4.350 0.000 0.000 0.191 139 E C 2.105 178.699 176.600 -0.010 0.000 0.985 139 E CA 1.020 57.414 56.400 -0.010 0.000 0.801 139 E CB -0.259 29.439 29.700 -0.003 0.000 0.750 139 E HN 0.525 nan 8.360 nan 0.000 0.452 140 A N 1.232 124.039 122.820 -0.021 0.000 1.930 140 A HA -0.045 4.275 4.320 0.000 0.000 0.217 140 A C 2.390 179.959 177.584 -0.025 0.000 1.175 140 A CA 1.639 53.663 52.037 -0.022 0.000 0.627 140 A CB -0.708 18.262 19.000 -0.049 0.000 0.815 140 A HN 0.421 nan 8.150 nan 0.000 0.443 141 A N -0.406 122.394 122.820 -0.034 0.000 1.865 141 A HA -0.060 4.261 4.320 0.000 0.000 0.217 141 A C 2.036 179.608 177.584 -0.019 0.000 1.191 141 A CA 1.803 53.820 52.037 -0.033 0.000 0.623 141 A CB -0.631 18.347 19.000 -0.036 0.000 0.826 141 A HN 0.395 nan 8.150 nan 0.000 0.444 142 L N 0.444 121.659 121.223 -0.014 0.000 1.989 142 L HA -0.163 4.177 4.340 0.000 0.000 0.211 142 L C 3.044 179.912 176.870 -0.003 0.000 1.071 142 L CA 2.675 57.511 54.840 -0.007 0.000 0.749 142 L CB -1.392 40.664 42.059 -0.005 0.000 0.890 142 L HN 0.672 nan 8.230 nan 0.000 0.431 143 T N -3.476 111.078 114.554 0.000 0.000 2.849 143 T HA -0.165 4.185 4.350 0.000 0.000 0.270 143 T C 1.878 176.581 174.700 0.005 0.000 1.066 143 T CA 1.040 63.144 62.100 0.006 0.000 1.130 143 T CB -0.565 68.311 68.868 0.014 0.000 0.864 143 T HN 0.274 nan 8.240 nan 0.000 0.481 144 A N 2.251 125.071 122.820 -0.000 0.000 1.835 144 A HA 0.118 4.438 4.320 0.000 0.000 0.215 144 A C 2.439 180.024 177.584 0.001 0.000 1.199 144 A CA 1.551 53.587 52.037 -0.002 0.000 0.615 144 A CB -1.041 17.952 19.000 -0.012 0.000 0.838 144 A HN 0.520 nan 8.150 nan 0.000 0.444 145 L N -0.829 120.394 121.223 -0.001 0.000 1.956 145 L HA -0.296 4.045 4.340 0.000 0.000 0.216 145 L C 2.731 179.603 176.870 0.003 0.000 1.073 145 L CA 2.226 57.068 54.840 0.002 0.000 0.762 145 L CB -0.826 41.233 42.059 0.000 0.000 0.889 145 L HN 0.630 nan 8.230 nan 0.000 0.433 146 E N -0.298 119.904 120.200 0.003 0.000 2.114 146 E HA -0.293 4.057 4.350 0.000 0.000 0.199 146 E C 2.336 178.939 176.600 0.004 0.000 1.008 146 E CA 1.542 57.944 56.400 0.003 0.000 0.810 146 E CB 0.041 29.743 29.700 0.003 0.000 0.739 146 E HN 0.290 nan 8.360 nan 0.000 0.456 147 M N 0.325 119.928 119.600 0.005 0.000 2.117 147 M HA -0.149 4.331 4.480 0.000 0.000 0.262 147 M C 2.316 178.620 176.300 0.006 0.000 1.065 147 M CA 1.232 56.536 55.300 0.006 0.000 1.114 147 M CB -0.800 31.804 32.600 0.007 0.000 1.361 147 M HN 0.258 nan 8.290 nan 0.000 0.408 148 I N 0.630 121.205 120.570 0.008 0.000 2.113 148 I HA -0.394 3.776 4.170 0.000 0.000 0.242 148 I C 1.957 178.078 176.117 0.007 0.000 1.064 148 I CA 1.443 62.748 61.300 0.009 0.000 1.320 148 I CB -0.664 37.343 38.000 0.011 0.000 1.028 148 I HN 0.333 nan 8.210 nan 0.000 0.406 149 N N 0.343 119.046 118.700 0.005 0.000 2.216 149 N HA -0.099 4.641 4.740 0.000 0.000 0.183 149 N C 1.868 177.380 175.510 0.003 0.000 1.017 149 N CA 0.986 54.038 53.050 0.004 0.000 0.861 149 N CB -0.621 37.868 38.487 0.003 0.000 0.986 149 N HN 0.154 nan 8.380 nan 0.000 0.428 150 V N 1.643 121.559 119.914 0.003 0.000 2.332 150 V HA -0.206 3.914 4.120 0.000 0.000 0.248 150 V C 2.333 178.428 176.094 0.002 0.000 1.055 150 V CA 1.336 63.637 62.300 0.002 0.000 1.038 150 V CB -0.564 31.260 31.823 0.002 0.000 0.651 150 V HN 0.229 nan 8.190 nan 0.000 0.450 151 L N -0.359 120.866 121.223 0.003 0.000 1.973 151 L HA -0.201 4.139 4.340 0.000 0.000 0.208 151 L C 2.599 179.470 176.870 0.003 0.000 1.073 151 L CA 2.126 56.968 54.840 0.003 0.000 0.746 151 L CB -0.743 41.319 42.059 0.005 0.000 0.891 151 L HN 0.255 nan 8.230 nan 0.000 0.433 152 K N 0.561 120.963 120.400 0.003 0.000 2.163 152 K HA -0.255 4.065 4.320 0.000 0.000 0.210 152 K C 1.372 177.973 176.600 0.001 0.000 1.048 152 K CA 1.683 57.972 56.287 0.002 0.000 0.928 152 K CB -0.168 32.334 32.500 0.003 0.000 0.716 152 K HN 0.350 nan 8.250 nan 0.000 0.459 153 A N 1.073 123.894 122.820 0.001 0.000 2.324 153 A HA 0.248 4.568 4.320 0.000 0.000 0.240 153 A C 0.135 177.720 177.584 0.000 0.000 1.347 153 A CA -0.014 52.023 52.037 0.001 0.000 1.036 153 A CB -0.799 18.201 19.000 0.001 0.000 0.917 153 A HN 0.386 nan 8.150 nan 0.000 0.519 154 I N 0.000 120.570 120.570 0.000 0.000 2.984 154 I HA 0.000 4.170 4.170 0.000 0.000 0.288 154 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 154 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494