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 2av9_1_I DATA FIRST_RESID 6 DATA SEQUENCE RPLREQYLHF QPISTRWHDN DIYGHVNNVT YYAFFDTAVN TYLIERGGLD DATA SEQUENCE IQGGEVIGLV VSSSCDYFAP VAFPQRIEXG LRVARLGNSS VQYELALFLE DATA SEQUENCE GQREACAAGR FVHVFVERRS SRPVAIPQEL RDALAALQS 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.178 176.300 -0.203 0.000 0.893 6 R CA 0.000 55.831 56.100 -0.448 0.000 0.921 6 R CB 0.000 30.001 30.300 -0.499 0.000 0.687 7 P HA 0.134 nan 4.420 nan 0.000 0.268 7 P C -0.828 176.634 177.300 0.270 0.000 1.205 7 P CA -0.065 63.097 63.100 0.104 0.000 0.771 7 P CB 0.547 32.384 31.700 0.228 0.000 0.858 8 L N 2.589 124.012 121.223 0.332 0.000 2.334 8 L HA 0.426 4.766 4.340 0.000 0.000 0.272 8 L C 2.029 179.161 176.870 0.437 0.000 1.020 8 L CA -0.873 54.181 54.840 0.357 0.000 0.812 8 L CB 1.083 43.237 42.059 0.159 0.000 1.264 8 L HN 0.326 nan 8.230 nan 0.000 0.439 9 R N 0.728 121.294 120.500 0.111 0.000 2.159 9 R HA -0.253 4.087 4.340 0.000 0.000 0.252 9 R C 1.426 177.868 176.300 0.238 0.000 1.144 9 R CA 2.330 58.346 56.100 -0.139 0.000 0.961 9 R CB -0.062 29.988 30.300 -0.418 0.000 0.877 9 R HN 0.663 nan 8.270 nan 0.000 0.444 10 E N 0.022 120.295 120.200 0.122 0.000 2.463 10 E HA -0.177 4.173 4.350 0.000 0.000 0.201 10 E C 1.359 178.002 176.600 0.072 0.000 1.045 10 E CA 0.857 57.314 56.400 0.095 0.000 0.872 10 E CB -0.023 29.697 29.700 0.034 0.000 0.797 10 E HN 0.480 nan 8.360 nan 0.000 0.538 11 Q N -0.655 119.190 119.800 0.076 0.000 2.425 11 Q HA 0.079 4.419 4.340 0.000 0.000 0.204 11 Q C -0.506 175.190 176.000 -0.506 0.000 0.933 11 Q CA 0.278 55.962 55.803 -0.198 0.000 0.939 11 Q CB 0.321 28.910 28.738 -0.249 0.000 1.044 11 Q HN 0.327 nan 8.270 nan 0.000 0.513 12 Y N -0.895 119.418 120.300 0.021 0.000 2.409 12 Y HA 0.194 4.744 4.550 0.000 0.000 0.339 12 Y C 0.494 176.292 175.900 -0.170 0.000 1.033 12 Y CA -0.755 57.259 58.100 -0.144 0.000 1.094 12 Y CB 1.196 39.469 38.460 -0.312 0.000 1.210 12 Y HN -0.138 nan 8.280 nan 0.000 0.456 13 L N 0.998 122.177 121.223 -0.073 0.000 2.249 13 L HA 0.071 4.411 4.340 0.000 0.000 0.207 13 L C 0.450 177.329 176.870 0.014 0.000 1.090 13 L CA 0.925 55.758 54.840 -0.011 0.000 0.802 13 L CB -0.058 41.987 42.059 -0.023 0.000 0.947 13 L HN 0.599 nan 8.230 nan 0.000 0.453 14 H N -1.233 117.664 119.070 -0.288 0.000 2.717 14 H HA 0.404 4.960 4.556 0.000 0.000 0.366 14 H C -1.583 173.492 175.328 -0.422 0.000 1.132 14 H CA -0.721 55.207 56.048 -0.200 0.000 1.180 14 H CB 1.667 31.287 29.762 -0.237 0.000 1.678 14 H HN -0.159 nan 8.280 nan 0.000 0.537 15 F N 1.451 121.060 119.950 -0.568 0.000 2.577 15 F HA 0.294 4.821 4.527 0.000 0.000 0.318 15 F C -0.302 175.280 175.800 -0.364 0.000 1.065 15 F CA -0.720 57.080 58.000 -0.335 0.000 0.929 15 F CB 2.264 41.148 39.000 -0.194 0.000 1.237 15 F HN 0.470 nan 8.300 nan 0.000 0.468 16 Q N 3.319 123.144 119.800 0.042 0.000 2.309 16 Q HA 0.484 4.824 4.340 0.000 0.000 0.254 16 Q C -3.129 172.901 176.000 0.050 0.000 0.938 16 Q CA -1.851 53.976 55.803 0.041 0.000 0.789 16 Q CB 2.290 31.083 28.738 0.092 0.000 1.313 16 Q HN 0.180 nan 8.270 nan 0.000 0.438 17 P HA 0.367 nan 4.420 nan 0.000 0.274 17 P C -0.853 176.438 177.300 -0.016 0.000 1.231 17 P CA -0.051 63.050 63.100 0.000 0.000 0.790 17 P CB 0.801 32.501 31.700 -0.000 0.000 0.951 18 I N 0.513 121.035 120.570 -0.080 0.000 2.656 18 I HA 0.216 4.386 4.170 0.000 0.000 0.292 18 I C -0.046 176.017 176.117 -0.091 0.000 1.144 18 I CA -0.795 60.454 61.300 -0.085 0.000 1.038 18 I CB 2.249 40.141 38.000 -0.180 0.000 1.244 18 I HN 0.280 nan 8.210 nan 0.000 0.420 19 S N 2.830 118.533 115.700 0.005 0.000 2.537 19 S HA 0.508 4.978 4.470 0.000 0.000 0.275 19 S C 0.084 174.749 174.600 0.109 0.000 1.272 19 S CA -0.611 57.619 58.200 0.050 0.000 1.050 19 S CB 1.086 64.333 63.200 0.078 0.000 0.961 19 S HN 0.671 nan 8.310 nan 0.000 0.496 20 T N 1.551 116.197 114.554 0.155 0.000 2.882 20 T HA 0.535 4.885 4.350 0.000 0.000 0.287 20 T C -0.036 174.909 174.700 0.408 0.000 1.014 20 T CA -0.876 61.391 62.100 0.279 0.000 1.049 20 T CB 0.407 69.452 68.868 0.296 0.000 1.001 20 T HN 0.767 nan 8.240 nan 0.000 0.525 21 R N 0.061 120.735 120.500 0.289 0.000 2.832 21 R HA 0.287 4.627 4.340 0.000 0.000 0.271 21 R C 0.970 177.047 176.300 -0.371 0.000 0.996 21 R CA -1.065 55.078 56.100 0.071 0.000 0.977 21 R CB 1.265 31.611 30.300 0.076 0.000 1.168 21 R HN 0.881 nan 8.270 nan 0.000 0.482 22 W N 2.374 123.140 121.300 -0.891 0.000 2.317 22 W HA -0.269 4.391 4.660 0.000 0.000 0.318 22 W C 1.058 177.342 176.519 -0.392 0.000 1.227 22 W CA 1.890 58.581 57.345 -1.090 0.000 1.269 22 W CB -0.007 29.081 29.460 -0.619 0.000 1.155 22 W HN 0.707 nan 8.180 nan 0.000 0.484 23 H N 0.313 119.220 119.070 -0.271 0.000 2.547 23 H HA -0.067 4.489 4.556 0.000 0.000 0.266 23 H C 1.393 176.584 175.328 -0.228 0.000 0.988 23 H CA 0.460 56.353 56.048 -0.259 0.000 1.147 23 H CB 0.024 29.753 29.762 -0.055 0.000 1.365 23 H HN 0.040 nan 8.280 nan 0.000 0.589 24 D N 0.484 120.803 120.400 -0.135 0.000 2.149 24 D HA -0.142 4.498 4.640 0.000 0.000 0.198 24 D C 0.338 176.551 176.300 -0.145 0.000 0.990 24 D CA 0.820 54.743 54.000 -0.128 0.000 0.839 24 D CB -0.232 40.572 40.800 0.008 0.000 0.948 24 D HN 0.306 nan 8.370 nan 0.000 0.460 25 N N 2.138 120.735 118.700 -0.173 0.000 2.497 25 N HA 0.046 4.786 4.740 0.000 0.000 0.268 25 N C 0.104 175.501 175.510 -0.188 0.000 1.171 25 N CA 0.028 52.983 53.050 -0.159 0.000 0.948 25 N CB 0.952 39.301 38.487 -0.230 0.000 1.069 25 N HN 0.212 nan 8.380 nan 0.000 0.460 26 D N 0.178 120.484 120.400 -0.157 0.000 2.539 26 D HA 0.087 4.727 4.640 0.000 0.000 0.276 26 D C 1.465 177.627 176.300 -0.230 0.000 1.206 26 D CA -0.586 53.295 54.000 -0.198 0.000 1.081 26 D CB 0.281 40.950 40.800 -0.217 0.000 1.142 26 D HN 0.495 nan 8.370 nan 0.000 0.595 27 I N -2.454 117.915 120.570 -0.335 0.000 3.083 27 I HA -0.106 4.064 4.170 0.000 0.000 0.273 27 I C 0.292 176.274 176.117 -0.224 0.000 1.297 27 I CA 0.717 61.833 61.300 -0.306 0.000 1.452 27 I CB -0.348 37.466 38.000 -0.310 0.000 1.078 27 I HN 0.114 nan 8.210 nan 0.000 0.484 28 Y N 1.851 122.084 120.300 -0.111 0.000 2.458 28 Y HA 0.477 5.027 4.550 0.000 0.000 0.256 28 Y C 1.901 177.625 175.900 -0.293 0.000 1.159 28 Y CA -0.590 57.421 58.100 -0.148 0.000 1.261 28 Y CB 0.016 38.416 38.460 -0.100 0.000 1.119 28 Y HN 0.358 nan 8.280 nan 0.000 0.524 29 G N -0.582 108.121 108.800 -0.162 0.000 2.175 29 G HA2 -0.216 3.744 3.960 0.000 0.000 0.244 29 G HA3 -0.216 3.744 3.960 0.000 0.000 0.244 29 G C -0.068 174.667 174.900 -0.274 0.000 0.982 29 G CA -0.027 44.918 45.100 -0.258 0.000 0.641 29 G HN 0.394 nan 8.290 nan 0.000 0.527 30 H N -0.988 118.097 119.070 0.025 0.000 2.771 30 H HA 0.566 5.122 4.556 0.000 0.000 0.367 30 H C 0.339 175.680 175.328 0.021 0.000 1.172 30 H CA -0.672 55.400 56.048 0.040 0.000 1.186 30 H CB 1.432 31.235 29.762 0.069 0.000 1.790 30 H HN 0.091 nan 8.280 nan 0.000 0.556 31 V N 2.392 122.425 119.914 0.199 0.000 2.557 31 V HA -0.133 3.987 4.120 0.000 0.000 0.301 31 V C 1.225 177.390 176.094 0.119 0.000 1.026 31 V CA 0.262 62.621 62.300 0.099 0.000 1.137 31 V CB -0.463 31.393 31.823 0.056 0.000 0.917 31 V HN 0.639 nan 8.190 nan 0.000 0.484 32 N N 5.002 123.699 118.700 -0.006 0.000 2.454 32 N HA -0.033 4.707 4.740 0.000 0.000 0.254 32 N C 1.457 176.991 175.510 0.041 0.000 1.228 32 N CA 0.106 53.135 53.050 -0.035 0.000 0.900 32 N CB 0.499 38.909 38.487 -0.128 0.000 1.089 32 N HN 0.852 nan 8.380 nan 0.000 0.449 33 N N 2.653 121.282 118.700 -0.119 0.000 2.192 33 N HA -0.156 4.584 4.740 0.000 0.000 0.188 33 N C 1.450 176.988 175.510 0.047 0.000 1.013 33 N CA 1.171 54.032 53.050 -0.315 0.000 0.863 33 N CB -0.331 37.773 38.487 -0.638 0.000 0.990 33 N HN 0.246 nan 8.380 nan 0.000 0.430 34 V N 1.563 121.483 119.914 0.011 0.000 2.427 34 V HA -0.157 3.963 4.120 0.000 0.000 0.248 34 V C 2.377 178.456 176.094 -0.024 0.000 1.051 34 V CA 2.016 64.350 62.300 0.057 0.000 1.048 34 V CB -0.961 30.834 31.823 -0.045 0.000 0.666 34 V HN 0.415 nan 8.190 nan 0.000 0.456 35 T N -0.773 113.676 114.554 -0.174 0.000 2.881 35 T HA -0.197 4.153 4.350 0.000 0.000 0.270 35 T C 1.705 175.869 174.700 -0.894 0.000 1.068 35 T CA 1.483 63.286 62.100 -0.496 0.000 1.131 35 T CB -0.394 68.145 68.868 -0.549 0.000 0.871 35 T HN 0.477 nan 8.240 nan 0.000 0.479 36 Y N 0.339 120.238 120.300 -0.668 0.000 2.165 36 Y HA -0.124 4.426 4.550 0.000 0.000 0.286 36 Y C 2.066 177.399 175.900 -0.945 0.000 1.155 36 Y CA 0.765 58.458 58.100 -0.679 0.000 1.164 36 Y CB -0.898 37.277 38.460 -0.475 0.000 0.978 36 Y HN 0.333 nan 8.280 nan 0.000 0.513 37 Y N -1.143 118.804 120.300 -0.589 0.000 2.421 37 Y HA -0.128 4.422 4.550 0.000 0.000 0.292 37 Y C 2.442 178.125 175.900 -0.362 0.000 1.136 37 Y CA 0.490 58.209 58.100 -0.634 0.000 1.255 37 Y CB -0.618 37.601 38.460 -0.402 0.000 0.991 37 Y HN 0.100 nan 8.280 nan 0.000 0.552 38 A N 0.199 122.880 122.820 -0.231 0.000 1.902 38 A HA -0.156 4.164 4.320 0.000 0.000 0.217 38 A C 1.793 179.374 177.584 -0.005 0.000 1.181 38 A CA 1.507 53.444 52.037 -0.167 0.000 0.623 38 A CB -1.019 17.822 19.000 -0.265 0.000 0.818 38 A HN 0.379 nan 8.150 nan 0.000 0.443 39 F N -0.757 119.172 119.950 -0.035 0.000 2.102 39 F HA -0.071 4.456 4.527 0.000 0.000 0.298 39 F C 2.139 178.075 175.800 0.228 0.000 1.105 39 F CA 0.266 58.299 58.000 0.055 0.000 1.239 39 F CB -1.373 37.638 39.000 0.019 0.000 0.991 39 F HN 0.190 nan 8.300 nan 0.000 0.474 40 F N 0.781 120.847 119.950 0.193 0.000 2.046 40 F HA -0.212 4.315 4.527 0.000 0.000 0.297 40 F C 2.492 178.358 175.800 0.110 0.000 1.123 40 F CA 1.244 59.343 58.000 0.166 0.000 1.199 40 F CB -1.512 37.558 39.000 0.117 0.000 0.972 40 F HN -0.011 nan 8.300 nan 0.000 0.474 41 D N -0.255 120.241 120.400 0.161 0.000 2.149 41 D HA -0.166 4.474 4.640 0.000 0.000 0.194 41 D C 2.210 178.601 176.300 0.153 0.000 1.001 41 D CA 2.041 56.072 54.000 0.052 0.000 0.849 41 D CB -0.412 40.372 40.800 -0.028 0.000 0.939 41 D HN 0.213 nan 8.370 nan 0.000 0.449 42 T N 0.014 114.675 114.554 0.178 0.000 2.812 42 T HA -0.041 4.309 4.350 0.000 0.000 0.264 42 T C 1.935 176.749 174.700 0.191 0.000 1.042 42 T CA 1.427 63.634 62.100 0.179 0.000 1.140 42 T CB -0.301 68.686 68.868 0.197 0.000 0.870 42 T HN 0.203 nan 8.240 nan 0.000 0.445 43 A N 1.130 124.080 122.820 0.216 0.000 1.858 43 A HA -0.061 4.259 4.320 0.000 0.000 0.216 43 A C 2.586 180.277 177.584 0.178 0.000 1.190 43 A CA 1.521 53.676 52.037 0.197 0.000 0.617 43 A CB -1.136 17.974 19.000 0.183 0.000 0.827 43 A HN 0.323 nan 8.150 nan 0.000 0.443 44 V N 1.151 121.140 119.914 0.125 0.000 2.237 44 V HA -0.282 3.838 4.120 0.000 0.000 0.245 44 V C 2.311 178.501 176.094 0.161 0.000 1.046 44 V CA 2.193 64.497 62.300 0.006 0.000 1.007 44 V CB -0.996 30.697 31.823 -0.216 0.000 0.638 44 V HN 0.573 nan 8.190 nan 0.000 0.445 45 N N -0.061 118.759 118.700 0.199 0.000 2.223 45 N HA -0.145 4.595 4.740 0.000 0.000 0.185 45 N C 1.856 177.470 175.510 0.174 0.000 1.016 45 N CA 1.907 55.083 53.050 0.211 0.000 0.863 45 N CB -0.429 38.173 38.487 0.191 0.000 0.983 45 N HN 0.497 nan 8.380 nan 0.000 0.429 46 T N 0.562 115.222 114.554 0.176 0.000 2.708 46 T HA -0.174 4.176 4.350 0.000 0.000 0.266 46 T C 1.742 176.537 174.700 0.158 0.000 1.037 46 T CA 1.022 63.219 62.100 0.162 0.000 1.146 46 T CB -0.509 68.469 68.868 0.183 0.000 0.865 46 T HN 0.289 nan 8.240 nan 0.000 0.435 47 Y N 1.500 121.842 120.300 0.069 0.000 2.128 47 Y HA -0.135 4.415 4.550 0.000 0.000 0.284 47 Y C 2.001 177.910 175.900 0.016 0.000 1.154 47 Y CA 1.002 59.095 58.100 -0.012 0.000 1.149 47 Y CB -0.568 37.824 38.460 -0.112 0.000 0.976 47 Y HN 0.025 nan 8.280 nan 0.000 0.505 48 L N 0.236 121.505 121.223 0.076 0.000 2.079 48 L HA -0.251 4.089 4.340 0.000 0.000 0.210 48 L C 2.390 179.243 176.870 -0.028 0.000 1.081 48 L CA 1.664 56.531 54.840 0.046 0.000 0.752 48 L CB -0.963 41.242 42.059 0.244 0.000 0.896 48 L HN 0.348 nan 8.230 nan 0.000 0.433 49 I N -1.344 119.233 120.570 0.013 0.000 2.286 49 I HA -0.232 3.938 4.170 0.000 0.000 0.245 49 I C 2.252 178.342 176.117 -0.044 0.000 1.104 49 I CA 1.041 62.345 61.300 0.006 0.000 1.397 49 I CB -0.235 37.791 38.000 0.043 0.000 1.072 49 I HN 0.314 nan 8.210 nan 0.000 0.417 50 E N 0.279 120.434 120.200 -0.075 0.000 2.112 50 E HA -0.072 4.278 4.350 0.000 0.000 0.190 50 E C 2.038 178.540 176.600 -0.165 0.000 0.979 50 E CA 0.677 57.028 56.400 -0.081 0.000 0.814 50 E CB 0.287 29.970 29.700 -0.028 0.000 0.762 50 E HN 0.297 nan 8.360 nan 0.000 0.460 51 R N -1.220 119.069 120.500 -0.351 0.000 2.369 51 R HA 0.155 4.495 4.340 0.000 0.000 0.210 51 R C 1.801 177.903 176.300 -0.329 0.000 0.881 51 R CA 0.657 56.506 56.100 -0.419 0.000 1.031 51 R CB 0.457 30.281 30.300 -0.793 0.000 1.184 51 R HN 0.112 nan 8.270 nan 0.000 0.581 52 G N -0.134 108.491 108.800 -0.292 0.000 2.887 52 G HA2 0.167 4.127 3.960 0.000 0.000 0.211 52 G HA3 0.167 4.127 3.960 0.000 0.000 0.211 52 G C 0.892 175.737 174.900 -0.092 0.000 1.152 52 G CA 0.430 45.434 45.100 -0.159 0.000 0.769 52 G HN 0.372 nan 8.290 nan 0.000 0.541 53 G N -1.145 107.607 108.800 -0.080 0.000 2.203 53 G HA2 0.081 4.041 3.960 0.000 0.000 0.263 53 G HA3 0.081 4.041 3.960 0.000 0.000 0.263 53 G C 0.587 175.480 174.900 -0.012 0.000 1.012 53 G CA 0.390 45.466 45.100 -0.040 0.000 0.749 53 G HN 1.454 nan 8.290 nan 0.000 0.512 54 L N -0.206 121.021 121.223 0.005 0.000 2.559 54 L HA 0.556 4.896 4.340 0.000 0.000 0.274 54 L C 0.692 177.586 176.870 0.040 0.000 1.205 54 L CA 0.984 55.852 54.840 0.047 0.000 0.907 54 L CB 0.380 42.499 42.059 0.099 0.000 1.153 54 L HN 0.424 nan 8.230 nan 0.000 0.490 55 D N 2.697 123.121 120.400 0.040 0.000 2.473 55 D HA 0.583 5.223 4.640 0.000 0.000 0.226 55 D C 0.773 177.096 176.300 0.038 0.000 1.089 55 D CA 0.396 54.415 54.000 0.033 0.000 0.883 55 D CB 1.080 41.895 40.800 0.024 0.000 1.029 55 D HN 0.653 nan 8.370 nan 0.000 0.517 56 I N 2.438 123.032 120.570 0.040 0.000 2.876 56 I HA 0.047 4.217 4.170 0.000 0.000 0.264 56 I C 2.193 178.327 176.117 0.029 0.000 1.204 56 I CA 1.821 63.145 61.300 0.039 0.000 1.485 56 I CB -1.459 36.569 38.000 0.046 0.000 1.103 56 I HN 0.557 nan 8.210 nan 0.000 0.446 57 Q N 0.352 120.168 119.800 0.026 0.000 2.033 57 Q HA 0.231 4.571 4.340 0.000 0.000 0.196 57 Q C 2.350 178.361 176.000 0.019 0.000 0.970 57 Q CA 1.609 57.425 55.803 0.021 0.000 0.828 57 Q CB -0.939 27.811 28.738 0.020 0.000 0.895 57 Q HN 1.139 nan 8.270 nan 0.000 0.440 58 G N -0.749 108.062 108.800 0.019 0.000 3.528 58 G HA2 0.453 4.413 3.960 0.000 0.000 0.266 58 G HA3 0.453 4.413 3.960 0.000 0.000 0.266 58 G C 0.718 175.630 174.900 0.019 0.000 1.004 58 G CA 0.550 45.660 45.100 0.017 0.000 0.853 58 G HN 0.780 nan 8.290 nan 0.000 0.501 59 G N -0.144 108.671 108.800 0.024 0.000 2.491 59 G HA2 0.321 4.281 3.960 0.000 0.000 0.242 59 G HA3 0.321 4.281 3.960 0.000 0.000 0.242 59 G C 0.480 175.398 174.900 0.030 0.000 1.266 59 G CA 0.352 45.469 45.100 0.028 0.000 0.844 59 G HN 0.079 nan 8.290 nan 0.000 0.571 60 E N 0.287 120.505 120.200 0.030 0.000 2.285 60 E HA 0.062 4.412 4.350 0.000 0.000 0.194 60 E C 0.859 177.485 176.600 0.042 0.000 0.997 60 E CA 0.346 56.764 56.400 0.030 0.000 0.845 60 E CB 0.156 29.869 29.700 0.023 0.000 0.782 60 E HN 0.328 nan 8.360 nan 0.000 0.491 61 V N 1.820 121.770 119.914 0.060 0.000 2.540 61 V HA 0.532 4.652 4.120 0.000 0.000 0.302 61 V C 0.022 176.198 176.094 0.136 0.000 1.035 61 V CA -0.740 61.620 62.300 0.099 0.000 0.873 61 V CB 1.556 33.442 31.823 0.105 0.000 0.992 61 V HN 0.446 nan 8.190 nan 0.000 0.428 62 I N 1.354 121.998 120.570 0.123 0.000 2.934 62 I HA 0.991 5.161 4.170 0.000 0.000 0.306 62 I C 0.180 176.215 176.117 -0.136 0.000 1.110 62 I CA -0.869 60.460 61.300 0.050 0.000 1.019 62 I CB 2.489 40.479 38.000 -0.017 0.000 1.227 62 I HN 0.628 nan 8.210 nan 0.000 0.434 63 G N 4.523 113.032 108.800 -0.485 0.000 2.335 63 G HA2 0.661 4.621 3.960 0.000 0.000 0.316 63 G HA3 0.661 4.621 3.960 0.000 0.000 0.316 63 G C -0.921 173.485 174.900 -0.823 0.000 1.129 63 G CA -0.687 43.626 45.100 -1.311 0.000 0.899 63 G HN 0.567 nan 8.290 nan 0.000 0.448 64 L N 2.095 123.029 121.223 -0.482 0.000 2.334 64 L HA 0.407 4.747 4.340 0.000 0.000 0.276 64 L C 0.025 176.952 176.870 0.095 0.000 1.014 64 L CA -1.251 53.505 54.840 -0.140 0.000 0.815 64 L CB 2.266 44.277 42.059 -0.080 0.000 1.268 64 L HN 0.144 nan 8.230 nan 0.000 0.428 65 V N 3.366 123.404 119.914 0.206 0.000 2.470 65 V HA 0.010 4.130 4.120 0.000 0.000 0.276 65 V C 0.941 177.128 176.094 0.155 0.000 1.040 65 V CA 0.044 62.517 62.300 0.287 0.000 1.008 65 V CB 1.336 33.251 31.823 0.154 0.000 0.990 65 V HN 0.700 nan 8.190 nan 0.000 0.477 66 V N 2.019 122.035 119.914 0.170 0.000 3.621 66 V HA 0.414 4.534 4.120 0.000 0.000 0.263 66 V C 0.560 176.710 176.094 0.092 0.000 1.272 66 V CA 0.694 63.052 62.300 0.097 0.000 1.080 66 V CB 0.141 32.009 31.823 0.075 0.000 0.816 66 V HN 0.839 nan 8.190 nan 0.000 0.451 67 S N 0.102 115.887 115.700 0.142 0.000 2.567 67 S HA 0.795 5.265 4.470 0.000 0.000 0.270 67 S C -0.687 174.041 174.600 0.212 0.000 1.152 67 S CA 0.220 58.495 58.200 0.124 0.000 0.835 67 S CB 1.873 65.133 63.200 0.100 0.000 1.115 67 S HN 1.803 nan 8.310 nan 0.000 0.459 68 S N 0.107 115.914 115.700 0.178 0.000 2.595 68 S HA 0.914 5.384 4.470 0.000 0.000 0.270 68 S C -0.971 173.796 174.600 0.277 0.000 1.145 68 S CA -0.150 58.233 58.200 0.305 0.000 0.825 68 S CB 0.972 64.338 63.200 0.277 0.000 1.107 68 S HN 2.290 nan 8.310 nan 0.000 0.461 69 S N -0.437 115.531 115.700 0.447 0.000 2.611 69 S HA 0.852 5.322 4.470 0.000 0.000 0.268 69 S C -1.157 173.661 174.600 0.363 0.000 1.156 69 S CA -0.780 57.639 58.200 0.365 0.000 0.817 69 S CB 1.064 64.375 63.200 0.185 0.000 1.122 69 S HN 1.901 nan 8.310 nan 0.000 0.466 70 C N 1.081 120.448 119.300 0.112 0.000 3.090 70 C HA 0.723 5.183 4.460 0.000 0.000 0.347 70 C C -2.114 172.565 174.990 -0.518 0.000 1.147 70 C CA -0.280 58.574 59.018 -0.274 0.000 1.305 70 C CB 0.926 28.207 27.740 -0.764 0.000 1.692 70 C HN 0.969 nan 8.230 nan 0.000 0.506 71 D N 2.481 122.474 120.400 -0.679 0.000 2.481 71 D HA 0.442 5.082 4.640 0.000 0.000 0.244 71 D C -1.599 173.937 176.300 -1.272 0.000 1.057 71 D CA -0.051 53.482 54.000 -0.778 0.000 0.848 71 D CB 1.787 42.249 40.800 -0.563 0.000 1.388 71 D HN 0.558 nan 8.370 nan 0.000 0.475 72 Y N 0.740 120.526 120.300 -0.856 0.000 2.331 72 Y HA 0.261 4.811 4.550 0.000 0.000 0.334 72 Y C 0.334 175.833 175.900 -0.668 0.000 0.960 72 Y CA -0.784 56.872 58.100 -0.740 0.000 1.130 72 Y CB 1.063 39.213 38.460 -0.517 0.000 1.164 72 Y HN 0.297 nan 8.280 nan 0.000 0.458 73 F N 0.605 120.564 119.950 0.016 0.000 2.514 73 F HA 0.591 5.118 4.527 0.000 0.000 0.281 73 F C 0.936 176.741 175.800 0.007 0.000 1.060 73 F CA 0.032 58.034 58.000 0.003 0.000 1.397 73 F CB 0.280 39.268 39.000 -0.020 0.000 1.129 73 F HN 0.453 nan 8.300 nan 0.000 0.620 74 A N 0.409 123.341 122.820 0.186 0.000 2.549 74 A HA 0.695 5.015 4.320 0.000 0.000 0.297 74 A C -2.794 174.824 177.584 0.056 0.000 1.061 74 A CA -1.428 50.663 52.037 0.090 0.000 0.690 74 A CB 0.730 19.779 19.000 0.083 0.000 1.287 74 A HN -0.123 nan 8.150 nan 0.000 0.402 75 P HA 0.509 nan 4.420 nan 0.000 0.282 75 P C -0.317 176.932 177.300 -0.085 0.000 1.249 75 P CA -0.165 62.859 63.100 -0.126 0.000 0.806 75 P CB 1.363 32.728 31.700 -0.558 0.000 0.984 76 V N -1.465 118.475 119.914 0.044 0.000 3.046 76 V HA 0.984 5.104 4.120 0.000 0.000 0.316 76 V C -0.713 175.440 176.094 0.098 0.000 1.104 76 V CA -1.402 60.925 62.300 0.045 0.000 1.006 76 V CB 1.464 33.330 31.823 0.071 0.000 1.058 76 V HN 0.765 nan 8.190 nan 0.000 0.440 77 A N 2.076 124.963 122.820 0.111 0.000 2.398 77 A HA 0.750 5.070 4.320 0.000 0.000 0.301 77 A C -0.887 176.772 177.584 0.124 0.000 1.041 77 A CA -0.596 51.546 52.037 0.174 0.000 0.711 77 A CB 1.204 20.342 19.000 0.230 0.000 1.240 77 A HN 1.531 nan 8.150 nan 0.000 0.420 78 F N 5.250 125.216 119.950 0.027 0.000 2.629 78 F HA 0.370 4.897 4.527 0.000 0.000 0.377 78 F C -1.398 174.428 175.800 0.044 0.000 1.101 78 F CA -0.793 57.224 58.000 0.030 0.000 1.301 78 F CB 0.939 39.942 39.000 0.004 0.000 1.062 78 F HN 0.372 nan 8.300 nan 0.000 0.583 79 P HA 0.055 nan 4.420 nan 0.000 0.259 79 P C -0.707 176.393 177.300 -0.332 0.000 1.530 79 P CA 0.051 62.523 63.100 -1.046 0.000 1.022 79 P CB 0.195 31.224 31.700 -1.119 0.000 1.514 80 Q N 0.956 120.651 119.800 -0.175 0.000 2.428 80 Q HA 0.103 4.443 4.340 0.000 0.000 0.276 80 Q C 0.165 176.130 176.000 -0.059 0.000 1.059 80 Q CA 0.405 56.157 55.803 -0.085 0.000 0.923 80 Q CB 0.639 29.354 28.738 -0.038 0.000 1.283 80 Q HN 0.169 nan 8.270 nan 0.000 0.447 81 R N 1.784 122.255 120.500 -0.048 0.000 2.297 81 R HA 0.403 4.743 4.340 0.000 0.000 0.308 81 R C -0.384 175.887 176.300 -0.047 0.000 1.029 81 R CA -0.280 55.794 56.100 -0.044 0.000 0.929 81 R CB 0.324 30.603 30.300 -0.034 0.000 1.046 81 R HN 0.450 nan 8.270 nan 0.000 0.461 82 I N -1.731 118.789 120.570 -0.083 0.000 3.002 82 I HA 0.617 4.787 4.170 0.000 0.000 0.310 82 I C -0.484 175.585 176.117 -0.079 0.000 1.087 82 I CA -0.753 60.491 61.300 -0.095 0.000 1.017 82 I CB 2.241 40.114 38.000 -0.212 0.000 1.226 82 I HN 0.742 nan 8.210 nan 0.000 0.443 86 L N 1.030 122.117 121.223 -0.226 0.000 2.431 86 L HA 1.003 5.343 4.340 0.000 0.000 0.266 86 L C -0.250 176.634 176.870 0.023 0.000 0.978 86 L CA -0.773 54.044 54.840 -0.039 0.000 0.822 86 L CB 1.951 43.971 42.059 -0.065 0.000 1.310 86 L HN 0.975 nan 8.230 nan 0.000 0.409 87 R N 2.995 123.536 120.500 0.068 0.000 2.764 87 R HA 0.854 5.194 4.340 0.000 0.000 0.270 87 R C -1.860 174.418 176.300 -0.036 0.000 1.014 87 R CA -1.038 55.043 56.100 -0.032 0.000 0.904 87 R CB 1.681 31.919 30.300 -0.103 0.000 1.236 87 R HN 0.293 nan 8.270 nan 0.000 0.466 88 V N 1.568 121.435 119.914 -0.079 0.000 2.427 88 V HA 0.521 4.641 4.120 0.000 0.000 0.286 88 V C 0.515 176.536 176.094 -0.122 0.000 1.034 88 V CA 0.144 62.370 62.300 -0.123 0.000 0.893 88 V CB 1.147 32.891 31.823 -0.132 0.000 0.982 88 V HN 1.033 nan 8.190 nan 0.000 0.452 89 A N 5.205 127.942 122.820 -0.138 0.000 2.536 89 A HA 0.236 4.556 4.320 0.000 0.000 0.219 89 A C 1.306 178.826 177.584 -0.106 0.000 1.926 89 A CA 0.324 52.297 52.037 -0.108 0.000 0.710 89 A CB -0.034 18.912 19.000 -0.091 0.000 1.364 89 A HN 0.531 nan 8.150 nan 0.000 0.522 90 R N -0.483 119.951 120.500 -0.110 0.000 2.308 90 R HA 0.521 4.861 4.340 0.000 0.000 0.305 90 R C -1.414 174.818 176.300 -0.114 0.000 1.053 90 R CA -0.281 55.764 56.100 -0.091 0.000 0.957 90 R CB 0.325 30.584 30.300 -0.069 0.000 1.022 90 R HN 0.629 nan 8.270 nan 0.000 0.461 91 L N 4.287 125.459 121.223 -0.086 0.000 2.342 91 L HA 0.750 5.090 4.340 0.000 0.000 0.276 91 L C 0.401 177.243 176.870 -0.046 0.000 0.997 91 L CA 0.185 54.978 54.840 -0.079 0.000 0.838 91 L CB 1.514 43.528 42.059 -0.075 0.000 1.224 91 L HN 0.850 nan 8.230 nan 0.000 0.416 92 G N 2.833 111.616 108.800 -0.029 0.000 2.671 92 G HA2 0.128 4.088 3.960 0.000 0.000 0.275 92 G HA3 0.128 4.088 3.960 0.000 0.000 0.275 92 G C 0.281 175.181 174.900 -0.000 0.000 1.368 92 G CA -0.083 45.011 45.100 -0.010 0.000 1.044 92 G HN 0.643 nan 8.290 nan 0.000 0.543 93 N N -1.017 117.689 118.700 0.010 0.000 2.135 93 N HA -0.113 4.627 4.740 0.000 0.000 0.186 93 N C 1.935 177.465 175.510 0.034 0.000 1.027 93 N CA 1.976 55.034 53.050 0.013 0.000 0.849 93 N CB 0.154 38.649 38.487 0.013 0.000 1.002 93 N HN 0.347 nan 8.380 nan 0.000 0.425 94 S N -2.001 113.738 115.700 0.066 0.000 2.701 94 S HA 0.317 4.787 4.470 0.000 0.000 0.242 94 S C -0.038 174.692 174.600 0.218 0.000 1.025 94 S CA -0.365 57.911 58.200 0.127 0.000 1.016 94 S CB -0.093 63.172 63.200 0.109 0.000 0.977 94 S HN 0.265 nan 8.310 nan 0.000 0.546 95 S N -0.046 115.751 115.700 0.161 0.000 2.588 95 S HA 0.843 5.313 4.470 0.000 0.000 0.275 95 S C -1.216 173.436 174.600 0.087 0.000 1.130 95 S CA -0.689 57.613 58.200 0.169 0.000 0.855 95 S CB 1.867 65.122 63.200 0.092 0.000 1.116 95 S HN 0.727 nan 8.310 nan 0.000 0.472 96 V N 0.865 120.798 119.914 0.031 0.000 3.012 96 V HA 0.610 4.730 4.120 0.000 0.000 0.307 96 V C -1.712 174.153 176.094 -0.382 0.000 1.166 96 V CA -0.408 61.780 62.300 -0.187 0.000 0.974 96 V CB 2.082 33.744 31.823 -0.267 0.000 1.040 96 V HN 1.089 nan 8.190 nan 0.000 0.428 97 Q N 3.944 123.501 119.800 -0.405 0.000 2.348 97 Q HA 0.481 4.821 4.340 0.000 0.000 0.265 97 Q C -1.954 173.768 176.000 -0.464 0.000 0.998 97 Q CA -0.550 55.036 55.803 -0.362 0.000 0.831 97 Q CB 1.416 30.055 28.738 -0.165 0.000 1.251 97 Q HN 0.768 nan 8.270 nan 0.000 0.456 98 Y N 1.513 121.604 120.300 -0.349 0.000 2.310 98 Y HA 0.291 4.841 4.550 0.000 0.000 0.326 98 Y C 0.160 175.898 175.900 -0.271 0.000 1.151 98 Y CA -0.461 57.418 58.100 -0.369 0.000 1.195 98 Y CB 1.203 39.262 38.460 -0.668 0.000 1.210 98 Y HN 0.452 nan 8.280 nan 0.000 0.483 99 E N 3.395 123.590 120.200 -0.010 0.000 2.176 99 E HA 0.534 4.884 4.350 0.000 0.000 0.267 99 E C -1.489 175.136 176.600 0.042 0.000 0.893 99 E CA -0.680 55.728 56.400 0.014 0.000 0.761 99 E CB 1.802 31.536 29.700 0.056 0.000 1.133 99 E HN 0.467 nan 8.360 nan 0.000 0.409 100 L N 1.842 122.968 121.223 -0.161 0.000 2.362 100 L HA 0.746 5.086 4.340 0.000 0.000 0.271 100 L C -0.603 176.057 176.870 -0.351 0.000 1.002 100 L CA -0.622 54.016 54.840 -0.338 0.000 0.818 100 L CB 2.016 43.638 42.059 -0.728 0.000 1.298 100 L HN 0.559 nan 8.230 nan 0.000 0.420 101 A N 2.684 125.187 122.820 -0.529 0.000 2.435 101 A HA 0.818 5.138 4.320 0.000 0.000 0.304 101 A C -1.547 175.809 177.584 -0.381 0.000 1.064 101 A CA -0.515 51.217 52.037 -0.509 0.000 0.727 101 A CB 1.638 20.120 19.000 -0.863 0.000 1.284 101 A HN 0.684 nan 8.150 nan 0.000 0.415 102 L N 1.591 122.632 121.223 -0.304 0.000 2.296 102 L HA 0.797 5.137 4.340 0.000 0.000 0.286 102 L C -1.706 174.913 176.870 -0.418 0.000 1.023 102 L CA -0.480 54.271 54.840 -0.149 0.000 0.812 102 L CB 0.664 42.807 42.059 0.141 0.000 1.223 102 L HN 0.642 nan 8.230 nan 0.000 0.421 103 F N 4.476 124.449 119.950 0.038 0.000 2.508 103 F HA 0.460 4.987 4.527 0.000 0.000 0.325 103 F C -0.088 175.715 175.800 0.005 0.000 1.090 103 F CA -0.662 57.359 58.000 0.034 0.000 0.945 103 F CB 1.639 40.665 39.000 0.044 0.000 1.156 103 F HN 0.238 nan 8.300 nan 0.000 0.463 104 L N 1.858 123.187 121.223 0.176 0.000 2.380 104 L HA 0.145 4.485 4.340 0.000 0.000 0.273 104 L C 0.606 177.524 176.870 0.080 0.000 1.138 104 L CA -0.308 54.587 54.840 0.092 0.000 0.832 104 L CB 0.645 42.743 42.059 0.065 0.000 1.124 104 L HN 0.655 nan 8.230 nan 0.000 0.454 105 E N 2.627 122.843 120.200 0.027 0.000 3.495 105 E HA -0.183 4.167 4.350 0.000 0.000 0.272 105 E C 0.914 177.506 176.600 -0.013 0.000 0.845 105 E CA 0.679 57.074 56.400 -0.007 0.000 0.974 105 E CB 0.126 29.815 29.700 -0.019 0.000 0.919 105 E HN 0.840 nan 8.360 nan 0.000 0.556 106 G N 4.128 112.898 108.800 -0.049 0.000 2.410 106 G HA2 -0.341 3.619 3.960 0.000 0.000 0.286 106 G HA3 -0.341 3.619 3.960 0.000 0.000 0.286 106 G C -0.028 174.861 174.900 -0.018 0.000 0.884 106 G CA 0.912 45.976 45.100 -0.060 0.000 1.130 106 G HN 0.559 nan 8.290 nan 0.000 0.492 107 Q N -1.260 118.555 119.800 0.025 0.000 2.274 107 Q HA 0.435 4.775 4.340 0.000 0.000 0.260 107 Q C 1.658 177.717 176.000 0.100 0.000 0.974 107 Q CA -0.996 54.849 55.803 0.070 0.000 0.876 107 Q CB 1.217 30.021 28.738 0.111 0.000 1.297 107 Q HN 0.218 nan 8.270 nan 0.000 0.446 108 R N 1.337 121.886 120.500 0.082 0.000 2.066 108 R HA -0.010 4.330 4.340 0.000 0.000 0.232 108 R C 0.146 176.606 176.300 0.268 0.000 1.131 108 R CA 1.247 57.399 56.100 0.086 0.000 0.955 108 R CB -0.284 30.046 30.300 0.050 0.000 0.851 108 R HN 0.669 nan 8.270 nan 0.000 0.432 109 E N 0.022 120.363 120.200 0.236 0.000 2.283 109 E HA 0.523 4.873 4.350 0.000 0.000 0.278 109 E C -0.678 176.009 176.600 0.145 0.000 1.027 109 E CA -0.229 56.283 56.400 0.186 0.000 0.843 109 E CB 1.526 31.254 29.700 0.047 0.000 1.062 109 E HN 0.460 nan 8.360 nan 0.000 0.401 110 A N 2.211 124.970 122.820 -0.101 0.000 2.477 110 A HA 0.011 4.332 4.320 0.000 0.000 0.246 110 A C 0.934 178.435 177.584 -0.137 0.000 1.078 110 A CA -0.462 51.261 52.037 -0.522 0.000 0.770 110 A CB 0.192 18.804 19.000 -0.646 0.000 1.011 110 A HN 0.928 nan 8.150 nan 0.000 0.494 111 C N 1.646 120.918 119.300 -0.047 0.000 2.446 111 C HA 0.410 4.870 4.460 0.000 0.000 0.279 111 C C 1.457 176.639 174.990 0.320 0.000 1.366 111 C CA 1.001 60.114 59.018 0.158 0.000 1.763 111 C CB -1.492 26.341 27.740 0.155 0.000 1.929 111 C HN 1.030 nan 8.230 nan 0.000 0.509 112 A N -0.719 122.248 122.820 0.246 0.000 2.589 112 A HA 0.779 5.099 4.320 0.000 0.000 0.296 112 A C -1.352 176.308 177.584 0.126 0.000 1.062 112 A CA 0.274 52.354 52.037 0.072 0.000 0.686 112 A CB 0.712 19.617 19.000 -0.158 0.000 1.282 112 A HN 0.653 nan 8.150 nan 0.000 0.404 113 A N 0.490 123.387 122.820 0.127 0.000 2.427 113 A HA 0.950 5.270 4.320 0.000 0.000 0.298 113 A C -0.034 177.582 177.584 0.054 0.000 1.036 113 A CA 0.125 52.236 52.037 0.125 0.000 0.701 113 A CB 1.444 20.593 19.000 0.248 0.000 1.250 113 A HN 2.428 nan 8.150 nan 0.000 0.412 114 G N 0.554 109.375 108.800 0.035 0.000 2.870 114 G HA2 0.721 4.681 3.960 0.000 0.000 0.299 114 G HA3 0.721 4.681 3.960 0.000 0.000 0.299 114 G C -1.378 173.479 174.900 -0.072 0.000 1.324 114 G CA -0.772 44.367 45.100 0.065 0.000 0.808 114 G HN 0.745 nan 8.290 nan 0.000 0.535 115 R N -1.244 119.316 120.500 0.099 0.000 2.725 115 R HA 0.727 5.067 4.340 0.000 0.000 0.277 115 R C -1.193 175.321 176.300 0.356 0.000 0.987 115 R CA -0.586 55.579 56.100 0.108 0.000 0.901 115 R CB 2.114 32.480 30.300 0.110 0.000 1.207 115 R HN 0.690 nan 8.270 nan 0.000 0.463 116 F N -1.529 118.492 119.950 0.118 0.000 2.711 116 F HA 0.796 5.323 4.527 0.000 0.000 0.313 116 F C -1.661 174.244 175.800 0.174 0.000 1.141 116 F CA -1.284 56.815 58.000 0.165 0.000 0.941 116 F CB 1.128 40.252 39.000 0.207 0.000 1.349 116 F HN 0.138 nan 8.300 nan 0.000 0.464 117 V N 1.396 121.457 119.914 0.244 0.000 2.448 117 V HA 0.383 4.503 4.120 0.000 0.000 0.295 117 V C -0.780 175.472 176.094 0.264 0.000 1.025 117 V CA -0.539 61.821 62.300 0.100 0.000 0.859 117 V CB 1.293 33.174 31.823 0.096 0.000 0.988 117 V HN 0.884 nan 8.190 nan 0.000 0.431 118 H N 2.244 121.395 119.070 0.135 0.000 2.502 118 H HA 0.561 5.117 4.556 0.000 0.000 0.327 118 H C -0.613 174.675 175.328 -0.067 0.000 1.099 118 H CA -0.751 55.310 56.048 0.022 0.000 1.323 118 H CB 1.942 31.652 29.762 -0.087 0.000 1.450 118 H HN 0.464 nan 8.280 nan 0.000 0.502 119 V N 5.131 125.045 119.914 0.000 0.000 2.439 119 V HA 0.101 4.221 4.120 0.000 0.000 0.282 119 V C -0.268 175.675 176.094 -0.253 0.000 1.039 119 V CA -0.528 61.756 62.300 -0.028 0.000 0.913 119 V CB 0.538 32.370 31.823 0.015 0.000 0.983 119 V HN 0.532 nan 8.190 nan 0.000 0.460 120 F N 4.513 124.487 119.950 0.040 0.000 2.410 120 F HA 0.578 5.105 4.527 0.000 0.000 0.348 120 F C 0.388 176.192 175.800 0.007 0.000 1.106 120 F CA -0.209 57.797 58.000 0.009 0.000 1.163 120 F CB 1.502 40.513 39.000 0.018 0.000 1.129 120 F HN 0.414 nan 8.300 nan 0.000 0.516 121 V N -1.372 118.596 119.914 0.089 0.000 3.040 121 V HA 0.878 4.998 4.120 0.000 0.000 0.312 121 V C -0.356 175.777 176.094 0.064 0.000 1.115 121 V CA -1.226 61.110 62.300 0.060 0.000 0.998 121 V CB 0.861 32.692 31.823 0.013 0.000 1.042 121 V HN 0.777 nan 8.190 nan 0.000 0.433 122 E N 1.146 121.375 120.200 0.049 0.000 2.351 122 E HA 0.496 4.846 4.350 0.000 0.000 0.266 122 E C 1.356 177.971 176.600 0.025 0.000 1.031 122 E CA 0.515 56.938 56.400 0.038 0.000 0.911 122 E CB 0.470 30.187 29.700 0.029 0.000 0.986 122 E HN 1.622 nan 8.360 nan 0.000 0.446 123 R N 1.742 122.256 120.500 0.025 0.000 2.112 123 R HA -0.197 4.143 4.340 0.000 0.000 0.242 123 R C 2.734 179.041 176.300 0.010 0.000 1.137 123 R CA 3.731 59.840 56.100 0.015 0.000 0.944 123 R CB -1.839 28.471 30.300 0.017 0.000 0.857 123 R HN 1.080 nan 8.270 nan 0.000 0.435 124 R N 0.653 121.160 120.500 0.012 0.000 2.109 124 R HA -0.112 4.228 4.340 0.000 0.000 0.227 124 R C 2.754 179.060 176.300 0.009 0.000 1.132 124 R CA 2.527 58.633 56.100 0.010 0.000 0.907 124 R CB -1.712 28.595 30.300 0.010 0.000 0.825 124 R HN 0.987 nan 8.270 nan 0.000 0.432 125 S N -1.540 114.167 115.700 0.011 0.000 2.593 125 S HA 0.392 4.862 4.470 0.000 0.000 0.217 125 S C 1.655 176.261 174.600 0.009 0.000 0.966 125 S CA 1.162 59.368 58.200 0.010 0.000 0.914 125 S CB -0.001 63.206 63.200 0.011 0.000 0.776 125 S HN 1.875 nan 8.310 nan 0.000 0.523 126 S N -0.344 115.361 115.700 0.009 0.000 3.011 126 S HA -0.221 4.249 4.470 0.000 0.000 0.278 126 S C 0.753 175.360 174.600 0.012 0.000 1.300 126 S CA 1.318 59.522 58.200 0.007 0.000 1.248 126 S CB -2.560 60.642 63.200 0.003 0.000 1.517 126 S HN 1.405 nan 8.310 nan 0.000 0.685 127 R N 0.942 121.452 120.500 0.017 0.000 2.389 127 R HA 0.646 4.986 4.340 0.000 0.000 0.295 127 R C -2.108 174.210 176.300 0.031 0.000 1.075 127 R CA -0.922 55.191 56.100 0.021 0.000 1.005 127 R CB -0.928 29.384 30.300 0.019 0.000 0.987 127 R HN 0.450 nan 8.270 nan 0.000 0.452 128 P HA 0.196 nan 4.420 nan 0.000 0.267 128 P C -0.672 176.662 177.300 0.057 0.000 1.200 128 P CA -0.247 62.884 63.100 0.051 0.000 0.772 128 P CB 1.077 32.804 31.700 0.045 0.000 0.855 129 V N 1.909 121.872 119.914 0.082 0.000 2.971 129 V HA 0.665 4.785 4.120 0.000 0.000 0.309 129 V C -0.759 175.380 176.094 0.075 0.000 1.130 129 V CA -1.103 61.239 62.300 0.070 0.000 0.964 129 V CB 2.034 33.898 31.823 0.067 0.000 1.029 129 V HN 0.696 nan 8.190 nan 0.000 0.427 130 A N 5.852 128.697 122.820 0.041 0.000 2.565 130 A HA 0.365 4.685 4.320 0.000 0.000 0.237 130 A C 0.147 177.730 177.584 -0.001 0.000 1.053 130 A CA 0.211 52.261 52.037 0.022 0.000 0.755 130 A CB -0.332 18.671 19.000 0.004 0.000 0.980 130 A HN 0.802 nan 8.150 nan 0.000 0.506 131 I N 3.943 124.490 120.570 -0.040 0.000 2.662 131 I HA 0.052 4.222 4.170 0.000 0.000 0.285 131 I C -1.777 174.251 176.117 -0.148 0.000 1.161 131 I CA -1.146 60.052 61.300 -0.170 0.000 1.415 131 I CB 0.195 38.028 38.000 -0.279 0.000 1.385 131 I HN 0.452 nan 8.210 nan 0.000 0.552 132 P HA -0.119 nan 4.420 nan 0.000 0.263 132 P C 0.326 177.562 177.300 -0.108 0.000 1.175 132 P CA 0.139 63.176 63.100 -0.105 0.000 0.761 132 P CB 0.526 32.164 31.700 -0.105 0.000 0.794 133 Q N 3.106 122.863 119.800 -0.071 0.000 2.096 133 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 133 Q C 1.818 177.779 176.000 -0.065 0.000 0.982 133 Q CA 1.836 57.602 55.803 -0.062 0.000 0.850 133 Q CB -0.565 28.148 28.738 -0.041 0.000 0.901 133 Q HN 0.514 nan 8.270 nan 0.000 0.422 134 E N -0.448 119.714 120.200 -0.063 0.000 2.085 134 E HA -0.202 4.148 4.350 0.000 0.000 0.194 134 E C 1.909 178.460 176.600 -0.081 0.000 0.994 134 E CA 1.200 57.563 56.400 -0.062 0.000 0.801 134 E CB -0.213 29.454 29.700 -0.055 0.000 0.743 134 E HN 0.458 nan 8.360 nan 0.000 0.453 135 L N 0.472 121.626 121.223 -0.114 0.000 2.109 135 L HA -0.147 4.193 4.340 0.000 0.000 0.207 135 L C 2.842 179.637 176.870 -0.126 0.000 1.086 135 L CA 0.969 55.721 54.840 -0.147 0.000 0.760 135 L CB -0.202 41.688 42.059 -0.280 0.000 0.910 135 L HN 0.089 nan 8.230 nan 0.000 0.437 136 R N -0.075 120.348 120.500 -0.129 0.000 2.081 136 R HA -0.195 4.145 4.340 0.000 0.000 0.235 136 R C 1.843 178.115 176.300 -0.046 0.000 1.131 136 R CA 1.967 58.010 56.100 -0.096 0.000 0.960 136 R CB -0.275 29.972 30.300 -0.088 0.000 0.856 136 R HN 0.406 nan 8.270 nan 0.000 0.436 137 D N 0.292 120.669 120.400 -0.038 0.000 2.104 137 D HA -0.175 4.465 4.640 0.000 0.000 0.194 137 D C 1.771 178.080 176.300 0.016 0.000 0.994 137 D CA 1.671 55.662 54.000 -0.014 0.000 0.830 137 D CB -0.136 40.652 40.800 -0.019 0.000 0.959 137 D HN 0.451 nan 8.370 nan 0.000 0.452 138 A N 0.958 123.786 122.820 0.012 0.000 1.933 138 A HA -0.127 4.193 4.320 0.000 0.000 0.218 138 A C 2.428 180.149 177.584 0.229 0.000 1.175 138 A CA 0.880 52.964 52.037 0.078 0.000 0.628 138 A CB -0.696 18.255 19.000 -0.082 0.000 0.814 138 A HN 0.175 nan 8.150 nan 0.000 0.444 139 L N -0.948 120.361 121.223 0.143 0.000 2.056 139 L HA -0.148 4.192 4.340 0.000 0.000 0.207 139 L C 3.085 179.982 176.870 0.046 0.000 1.078 139 L CA 0.955 55.870 54.840 0.126 0.000 0.749 139 L CB -0.578 41.506 42.059 0.041 0.000 0.901 139 L HN 0.423 nan 8.230 nan 0.000 0.433 140 A N 0.213 123.045 122.820 0.021 0.000 1.978 140 A HA -0.177 4.143 4.320 0.000 0.000 0.220 140 A C 2.449 180.040 177.584 0.012 0.000 1.170 140 A CA 1.695 53.732 52.037 -0.000 0.000 0.636 140 A CB -0.612 18.384 19.000 -0.006 0.000 0.810 140 A HN 0.410 nan 8.150 nan 0.000 0.448 141 A N -0.798 122.050 122.820 0.046 0.000 2.121 141 A HA 0.174 4.494 4.320 0.000 0.000 0.218 141 A C 1.777 179.375 177.584 0.024 0.000 1.154 141 A CA 0.934 53.002 52.037 0.051 0.000 0.679 141 A CB -0.385 18.673 19.000 0.096 0.000 0.795 141 A HN 0.462 nan 8.150 nan 0.000 0.458 142 L N -0.402 120.816 121.223 -0.008 0.000 2.611 142 L HA 0.076 4.416 4.340 0.000 0.000 0.229 142 L C 0.390 177.220 176.870 -0.065 0.000 1.137 142 L CA -0.044 54.752 54.840 -0.073 0.000 0.901 142 L CB -0.114 41.846 42.059 -0.165 0.000 1.098 142 L HN 0.454 nan 8.230 nan 0.000 0.456 143 Q N 0.574 120.345 119.800 -0.048 0.000 2.261 143 Q HA 0.206 4.546 4.340 0.000 0.000 0.252 143 Q C 0.635 176.604 176.000 -0.052 0.000 0.915 143 Q CA -0.314 55.454 55.803 -0.057 0.000 0.915 143 Q CB 1.801 30.509 28.738 -0.050 0.000 1.204 143 Q HN 0.278 nan 8.270 nan 0.000 0.421 144 S N 0.000 115.660 115.700 -0.067 0.000 2.498 144 S HA 0.000 4.470 4.470 0.000 0.000 0.327 144 S CA 0.000 58.161 58.200 -0.064 0.000 1.107 144 S CB 0.000 63.150 63.200 -0.083 0.000 0.593 144 S HN 0.000 nan 8.310 nan 0.000 0.517