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 1ypm_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQX XXXXXXXXXF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.146 176.117 0.048 0.000 1.063 16 I CA 0.000 61.329 61.300 0.049 0.000 1.566 16 I CB 0.000 38.012 38.000 0.020 0.000 1.214 17 V N 5.626 125.575 119.914 0.058 0.000 2.472 17 V HA 0.475 4.558 4.120 -0.062 0.000 0.290 17 V C 0.710 176.835 176.094 0.053 0.000 1.037 17 V CA -0.354 61.977 62.300 0.051 0.000 0.908 17 V CB 1.440 33.294 31.823 0.050 0.000 0.985 17 V HN 0.854 nan 8.190 nan 0.000 0.454 18 E N 1.643 121.868 120.200 0.041 0.000 2.637 18 E HA -0.181 4.131 4.350 -0.062 0.000 0.265 18 E C 0.529 177.156 176.600 0.045 0.000 1.073 18 E CA 0.991 57.415 56.400 0.039 0.000 0.778 18 E CB -1.218 28.509 29.700 0.044 0.000 1.362 18 E HN 1.004 nan 8.360 nan 0.000 0.413 19 G N -0.101 108.721 108.800 0.037 0.000 2.940 19 G HA2 0.713 4.636 3.960 -0.062 0.000 0.164 19 G HA3 0.713 4.636 3.960 -0.062 0.000 0.164 19 G C -0.069 174.840 174.900 0.016 0.000 1.326 19 G CA 0.401 45.519 45.100 0.031 0.000 1.020 19 G HN 0.438 nan 8.290 nan 0.000 0.586 20 S N -1.241 114.461 115.700 0.003 0.000 2.607 20 S HA 0.464 4.897 4.470 -0.062 0.000 0.273 20 S C -1.766 172.826 174.600 -0.014 0.000 1.148 20 S CA -0.781 57.419 58.200 0.000 0.000 0.833 20 S CB 1.837 65.041 63.200 0.007 0.000 1.130 20 S HN 0.331 nan 8.310 nan 0.000 0.470 21 D N 1.977 122.375 120.400 -0.004 0.000 2.493 21 D HA 0.464 5.067 4.640 -0.062 0.000 0.240 21 D C 0.741 177.045 176.300 0.007 0.000 1.142 21 D CA 0.723 54.722 54.000 -0.002 0.000 0.872 21 D CB 0.557 41.380 40.800 0.038 0.000 1.173 21 D HN 0.898 nan 8.370 nan 0.000 0.467 22 A N 3.074 125.889 122.820 -0.008 0.000 2.520 22 A HA 0.051 4.334 4.320 -0.062 0.000 0.235 22 A C 0.553 178.197 177.584 0.101 0.000 1.065 22 A CA -0.010 52.033 52.037 0.011 0.000 0.764 22 A CB 0.146 19.133 19.000 -0.021 0.000 1.002 22 A HN 0.568 nan 8.150 nan 0.000 0.502 23 E N 0.754 120.964 120.200 0.016 0.000 2.349 23 E HA 0.252 4.565 4.350 -0.062 0.000 0.265 23 E C -0.231 176.332 176.600 -0.062 0.000 1.064 23 E CA -0.740 55.648 56.400 -0.020 0.000 0.886 23 E CB 0.620 30.293 29.700 -0.046 0.000 1.036 23 E HN 0.474 nan 8.360 nan 0.000 0.413 24 I N 2.143 122.628 120.570 -0.142 0.000 2.741 24 I HA -0.057 4.076 4.170 -0.062 0.000 0.288 24 I C 1.516 177.583 176.117 -0.083 0.000 1.192 24 I CA 1.078 62.288 61.300 -0.150 0.000 1.426 24 I CB -0.780 37.143 38.000 -0.129 0.000 1.367 24 I HN 0.933 nan 8.210 nan 0.000 0.563 25 G N 5.499 114.268 108.800 -0.052 0.000 2.155 25 G HA2 -0.355 3.568 3.960 -0.062 0.000 0.257 25 G HA3 -0.355 3.568 3.960 -0.062 0.000 0.257 25 G C 0.991 175.725 174.900 -0.276 0.000 0.983 25 G CA 0.602 45.612 45.100 -0.150 0.000 0.676 25 G HN 0.619 nan 8.290 nan 0.000 0.528 26 M N -0.069 119.377 119.600 -0.257 0.000 2.296 26 M HA 0.194 4.637 4.480 -0.062 0.000 0.265 26 M C 1.442 177.396 176.300 -0.577 0.000 1.064 26 M CA 1.903 57.005 55.300 -0.330 0.000 1.109 26 M CB 0.240 32.711 32.600 -0.215 0.000 1.396 26 M HN 0.353 nan 8.290 nan 0.000 0.430 27 S N 0.170 115.490 115.700 -0.635 0.000 2.359 27 S HA 0.322 4.755 4.470 -0.062 0.000 0.148 27 S C -2.084 171.899 174.600 -1.027 0.000 1.610 27 S CA -1.209 56.383 58.200 -1.015 0.000 1.274 27 S CB 0.520 63.391 63.200 -0.548 0.000 1.380 27 S HN 0.186 nan 8.310 nan 0.000 0.380 28 P HA 0.038 nan 4.420 nan 0.000 0.234 28 P C 0.710 177.826 177.300 -0.307 0.000 1.167 28 P CA 0.367 63.151 63.100 -0.527 0.000 0.763 28 P CB -0.369 31.090 31.700 -0.402 0.000 0.835 29 W N -1.036 120.253 121.300 -0.018 0.000 3.256 29 W HA 0.375 5.003 4.660 -0.054 0.000 0.269 29 W C 0.621 177.166 176.519 0.044 0.000 1.310 29 W CA -0.613 56.733 57.345 0.001 0.000 1.673 29 W CB -1.456 27.995 29.460 -0.016 0.000 1.115 29 W HN -0.155 nan 8.180 nan 0.000 0.686 30 Q N 2.020 121.856 119.800 0.061 0.000 2.311 30 Q HA 0.291 4.593 4.340 -0.062 0.000 0.272 30 Q C -0.687 175.462 176.000 0.247 0.000 1.012 30 Q CA 0.231 56.120 55.803 0.143 0.000 0.891 30 Q CB 0.926 29.645 28.738 -0.033 0.000 1.201 30 Q HN 0.107 nan 8.270 nan 0.000 0.391 31 V N 5.306 125.399 119.914 0.298 0.000 2.680 31 V HA 0.465 4.548 4.120 -0.062 0.000 0.309 31 V C -0.395 175.930 176.094 0.385 0.000 1.052 31 V CA -0.874 61.604 62.300 0.297 0.000 0.908 31 V CB 1.917 33.879 31.823 0.230 0.000 1.001 31 V HN 0.909 nan 8.190 nan 0.000 0.431 32 M N 4.514 124.278 119.600 0.273 0.000 2.167 32 M HA 0.543 4.985 4.480 -0.062 0.000 0.333 32 M C -1.802 174.587 176.300 0.148 0.000 1.030 32 M CA -0.826 54.584 55.300 0.184 0.000 0.963 32 M CB 1.198 33.672 32.600 -0.211 0.000 1.589 32 M HN 0.451 nan 8.290 nan 0.000 0.431 33 L N 6.162 127.489 121.223 0.173 0.000 2.281 33 L HA 0.419 4.721 4.340 -0.062 0.000 0.285 33 L C -1.162 175.819 176.870 0.186 0.000 1.074 33 L CA 0.407 55.339 54.840 0.152 0.000 0.817 33 L CB 0.527 42.655 42.059 0.115 0.000 1.168 33 L HN 0.594 nan 8.230 nan 0.000 0.434 34 F N 4.200 124.146 119.950 -0.008 0.000 2.493 34 F HA 0.523 5.024 4.527 -0.044 0.000 0.329 34 F C 0.540 176.327 175.800 -0.023 0.000 1.126 34 F CA -0.691 57.291 58.000 -0.030 0.000 0.937 34 F CB 0.995 39.963 39.000 -0.053 0.000 1.146 34 F HN 0.492 nan 8.300 nan 0.000 0.442 35 R N 2.604 122.825 120.500 -0.464 0.000 2.745 35 R HA 0.566 4.868 4.340 -0.062 0.000 0.251 35 R C -0.036 175.947 176.300 -0.528 0.000 1.257 35 R CA 0.229 56.100 56.100 -0.382 0.000 1.102 35 R CB 0.142 30.267 30.300 -0.291 0.000 1.151 35 R HN 0.863 nan 8.270 nan 0.000 0.571 36 S N 2.356 117.973 115.700 -0.138 0.000 2.465 36 S HA 0.219 4.652 4.470 -0.062 0.000 0.280 36 S C -1.759 172.776 174.600 -0.107 0.000 1.232 36 S CA -1.279 56.853 58.200 -0.112 0.000 1.066 36 S CB -0.166 62.992 63.200 -0.070 0.000 0.929 36 S HN 0.314 nan 8.310 nan 0.000 0.494 37 P HA 0.183 nan 4.420 nan 0.000 0.276 37 P C -0.891 176.280 177.300 -0.216 0.000 1.230 37 P CA -0.418 62.608 63.100 -0.123 0.000 0.776 37 P CB 0.577 32.222 31.700 -0.092 0.000 0.888 38 Q N 2.591 122.254 119.800 -0.227 0.000 2.301 38 Q HA 0.070 4.373 4.340 -0.062 0.000 0.262 38 Q C 0.546 176.274 176.000 -0.453 0.000 1.168 38 Q CA 0.614 56.146 55.803 -0.452 0.000 0.908 38 Q CB 0.194 28.853 28.738 -0.131 0.000 1.348 38 Q HN 0.604 nan 8.270 nan 0.000 0.441 39 E N 1.474 121.273 120.200 -0.669 0.000 2.458 39 E HA 0.408 4.721 4.350 -0.062 0.000 0.278 39 E C -1.352 175.094 176.600 -0.258 0.000 1.004 39 E CA -1.095 55.118 56.400 -0.312 0.000 0.823 39 E CB 1.009 30.613 29.700 -0.159 0.000 1.396 39 E HN 0.256 nan 8.360 nan 0.000 0.463 40 L N 1.868 123.083 121.223 -0.012 0.000 2.360 40 L HA 0.199 4.502 4.340 -0.062 0.000 0.276 40 L C 0.004 176.894 176.870 0.034 0.000 1.121 40 L CA 0.163 55.048 54.840 0.076 0.000 0.845 40 L CB 0.424 42.547 42.059 0.106 0.000 1.143 40 L HN 0.786 nan 8.230 nan 0.000 0.452 41 L N 3.665 124.917 121.223 0.049 0.000 2.316 41 L HA 0.216 4.519 4.340 -0.062 0.000 0.207 41 L C 0.252 177.167 176.870 0.075 0.000 1.070 41 L CA 0.244 55.105 54.840 0.036 0.000 0.820 41 L CB 0.259 42.326 42.059 0.014 0.000 0.992 41 L HN 0.681 nan 8.230 nan 0.000 0.466 42 c N -2.282 116.387 118.600 0.115 0.000 2.948 42 c HA 0.450 4.983 4.570 -0.062 0.000 0.328 42 c C 0.254 174.461 174.090 0.195 0.000 1.289 42 c CA -1.143 55.263 56.329 0.129 0.000 1.200 42 c CB 0.611 43.157 42.510 0.061 0.000 1.341 42 c HN 0.428 nan 8.230 nan 0.000 0.462 43 G N 0.186 109.109 108.800 0.205 0.000 2.535 43 G HA2 0.939 4.862 3.960 -0.062 0.000 0.303 43 G HA3 0.939 4.862 3.960 -0.062 0.000 0.303 43 G C -0.521 174.497 174.900 0.196 0.000 1.237 43 G CA 0.427 45.678 45.100 0.253 0.000 0.986 43 G HN 1.887 nan 8.290 nan 0.000 0.494 44 A N -1.035 121.916 122.820 0.219 0.000 2.483 44 A HA 0.792 5.075 4.320 -0.062 0.000 0.294 44 A C -0.485 177.234 177.584 0.226 0.000 1.077 44 A CA 0.187 52.344 52.037 0.200 0.000 0.633 44 A CB 0.929 20.040 19.000 0.186 0.000 1.318 44 A HN 2.125 nan 8.150 nan 0.000 0.455 45 S N -0.308 115.524 115.700 0.221 0.000 2.536 45 S HA 0.649 5.082 4.470 -0.062 0.000 0.287 45 S C -1.084 173.655 174.600 0.231 0.000 1.101 45 S CA -0.524 57.820 58.200 0.240 0.000 0.950 45 S CB 1.389 64.706 63.200 0.194 0.000 1.056 45 S HN 1.913 nan 8.310 nan 0.000 0.481 46 L N 4.578 125.953 121.223 0.253 0.000 2.278 46 L HA 0.530 4.833 4.340 -0.062 0.000 0.287 46 L C 0.509 177.485 176.870 0.177 0.000 1.072 46 L CA -0.136 54.835 54.840 0.220 0.000 0.819 46 L CB 0.325 42.508 42.059 0.207 0.000 1.176 46 L HN 0.855 nan 8.230 nan 0.000 0.435 47 I N 1.276 121.957 120.570 0.185 0.000 4.139 47 I HA 0.429 4.562 4.170 -0.062 0.000 0.335 47 I C 0.322 176.532 176.117 0.155 0.000 1.327 47 I CA 0.299 61.681 61.300 0.135 0.000 1.112 47 I CB 0.003 38.083 38.000 0.132 0.000 1.058 47 I HN 0.607 nan 8.210 nan 0.000 0.396 48 S N 0.441 116.281 115.700 0.233 0.000 2.694 48 S HA 0.185 4.618 4.470 -0.062 0.000 0.273 48 S C -0.349 174.480 174.600 0.381 0.000 1.180 48 S CA 0.013 58.392 58.200 0.298 0.000 0.864 48 S CB 0.720 64.103 63.200 0.305 0.000 1.198 48 S HN 0.241 nan 8.310 nan 0.000 0.499 49 D N -0.345 120.275 120.400 0.366 0.000 2.349 49 D HA 0.154 4.757 4.640 -0.062 0.000 0.224 49 D C 1.026 177.392 176.300 0.110 0.000 1.029 49 D CA 0.202 54.347 54.000 0.243 0.000 0.879 49 D CB -0.064 40.666 40.800 -0.116 0.000 0.906 49 D HN 0.409 nan 8.370 nan 0.000 0.528 50 R N -1.392 119.162 120.500 0.090 0.000 2.539 50 R HA 0.169 4.472 4.340 -0.062 0.000 0.342 50 R C -0.861 175.284 176.300 -0.258 0.000 0.941 50 R CA -0.244 55.789 56.100 -0.111 0.000 1.146 50 R CB 0.440 30.606 30.300 -0.222 0.000 1.541 50 R HN 0.101 nan 8.270 nan 0.000 0.525 51 W N 0.567 121.929 121.300 0.103 0.000 2.656 51 W HA 0.490 5.113 4.660 -0.062 0.000 0.327 51 W C -0.414 176.172 176.519 0.112 0.000 1.041 51 W CA -0.695 56.707 57.345 0.095 0.000 1.229 51 W CB 1.893 31.391 29.460 0.063 0.000 1.397 51 W HN -0.387 nan 8.180 nan 0.000 0.479 52 V N 4.947 125.078 119.914 0.363 0.000 2.540 52 V HA 0.451 4.534 4.120 -0.062 0.000 0.302 52 V C -0.771 175.498 176.094 0.292 0.000 1.035 52 V CA -1.027 61.439 62.300 0.277 0.000 0.873 52 V CB 1.471 33.416 31.823 0.204 0.000 0.992 52 V HN 0.385 nan 8.190 nan 0.000 0.428 53 L N 4.485 125.858 121.223 0.249 0.000 2.325 53 L HA 0.919 5.221 4.340 -0.062 0.000 0.278 53 L C -0.068 176.924 176.870 0.204 0.000 1.023 53 L CA 0.858 55.841 54.840 0.239 0.000 0.811 53 L CB 2.074 44.263 42.059 0.216 0.000 1.249 53 L HN 0.822 nan 8.230 nan 0.000 0.431 54 T N 2.521 117.188 114.554 0.188 0.000 2.671 54 T HA 0.781 5.094 4.350 -0.062 0.000 0.300 54 T C -1.408 173.338 174.700 0.077 0.000 1.238 54 T CA -0.070 62.105 62.100 0.126 0.000 1.020 54 T CB 1.124 70.052 68.868 0.100 0.000 1.503 54 T HN 0.906 nan 8.240 nan 0.000 0.497 55 A N 0.684 123.493 122.820 -0.018 0.000 2.331 55 A HA 0.707 4.990 4.320 -0.062 0.000 0.283 55 A C 1.510 178.969 177.584 -0.208 0.000 1.142 55 A CA 0.292 52.270 52.037 -0.099 0.000 0.812 55 A CB 0.236 19.118 19.000 -0.197 0.000 1.074 55 A HN 1.198 nan 8.150 nan 0.000 0.497 56 A N 1.449 124.096 122.820 -0.289 0.000 1.940 56 A HA -0.193 4.090 4.320 -0.062 0.000 0.219 56 A C 1.827 179.168 177.584 -0.405 0.000 1.176 56 A CA 1.885 53.623 52.037 -0.499 0.000 0.631 56 A CB -1.081 17.233 19.000 -1.143 0.000 0.814 56 A HN 1.122 nan 8.150 nan 0.000 0.446 57 H N -1.582 117.339 119.070 -0.249 0.000 2.518 57 H HA -0.117 4.402 4.556 -0.062 0.000 0.289 57 H C 1.850 177.198 175.328 0.032 0.000 1.051 57 H CA 1.438 57.510 56.048 0.039 0.000 1.280 57 H CB -0.813 29.047 29.762 0.165 0.000 1.380 57 H HN 0.431 nan 8.280 nan 0.000 0.566 58 c N 1.092 119.475 118.600 -0.360 0.000 2.432 58 c HA 0.127 4.660 4.570 -0.062 0.000 0.280 58 c C 1.560 175.615 174.090 -0.058 0.000 1.353 58 c CA 0.060 56.275 56.329 -0.189 0.000 1.766 58 c CB -0.774 41.623 42.510 -0.188 0.000 1.924 58 c HN 0.341 nan 8.230 nan 0.000 0.509 59 L N -0.271 120.919 121.223 -0.055 0.000 2.298 59 L HA 0.454 4.757 4.340 -0.062 0.000 0.268 59 L C 0.493 177.357 176.870 -0.011 0.000 1.010 59 L CA -0.270 54.556 54.840 -0.023 0.000 0.812 59 L CB 1.012 43.062 42.059 -0.014 0.000 1.331 59 L HN 0.036 nan 8.230 nan 0.000 0.450 60 T N -3.450 111.082 114.554 -0.036 0.000 2.936 60 T HA 0.271 4.584 4.350 -0.062 0.000 0.282 60 T C 0.721 175.397 174.700 -0.039 0.000 1.003 60 T CA -0.734 61.341 62.100 -0.041 0.000 1.005 60 T CB 1.563 70.405 68.868 -0.043 0.000 1.097 60 T HN 0.505 nan 8.240 nan 0.000 0.532 61 E N 0.982 121.153 120.200 -0.048 0.000 2.113 61 E HA -0.232 4.081 4.350 -0.062 0.000 0.210 61 E C 1.735 178.316 176.600 -0.032 0.000 1.040 61 E CA 2.021 58.394 56.400 -0.045 0.000 0.847 61 E CB -0.553 29.109 29.700 -0.063 0.000 0.755 61 E HN 0.653 nan 8.360 nan 0.000 0.459 62 N N 0.451 119.130 118.700 -0.034 0.000 2.571 62 N HA -0.069 4.634 4.740 -0.062 0.000 0.189 62 N C 0.249 175.743 175.510 -0.026 0.000 1.154 62 N CA 0.691 53.724 53.050 -0.028 0.000 0.907 62 N CB 0.154 38.624 38.487 -0.029 0.000 0.977 62 N HN 0.148 nan 8.380 nan 0.000 0.449 63 D N -0.127 120.255 120.400 -0.030 0.000 2.349 63 D HA 0.109 4.712 4.640 -0.062 0.000 0.215 63 D C 0.516 176.794 176.300 -0.037 0.000 1.016 63 D CA 0.341 54.319 54.000 -0.037 0.000 0.870 63 D CB 0.296 41.072 40.800 -0.041 0.000 0.917 63 D HN 0.341 nan 8.370 nan 0.000 0.524 64 L N -3.069 118.145 121.223 -0.015 0.000 2.654 64 L HA 0.634 4.937 4.340 -0.062 0.000 0.257 64 L C -1.504 175.393 176.870 0.045 0.000 1.093 64 L CA -1.172 53.673 54.840 0.008 0.000 0.903 64 L CB 1.554 43.620 42.059 0.012 0.000 1.520 64 L HN -0.341 nan 8.230 nan 0.000 0.402 65 L N 0.609 121.891 121.223 0.098 0.000 2.409 65 L HA 0.843 5.145 4.340 -0.062 0.000 0.255 65 L C -0.721 176.220 176.870 0.119 0.000 1.027 65 L CA -1.212 53.689 54.840 0.102 0.000 0.834 65 L CB 2.162 44.288 42.059 0.112 0.000 1.426 65 L HN 0.579 nan 8.230 nan 0.000 0.411 66 V N -1.109 118.857 119.914 0.085 0.000 2.435 66 V HA 0.644 4.727 4.120 -0.062 0.000 0.290 66 V C -0.476 175.654 176.094 0.059 0.000 1.030 66 V CA -0.626 61.727 62.300 0.089 0.000 0.881 66 V CB 1.269 33.147 31.823 0.093 0.000 0.983 66 V HN 0.724 nan 8.190 nan 0.000 0.445 67 R N 5.475 125.997 120.500 0.037 0.000 2.288 67 R HA 0.707 5.010 4.340 -0.062 0.000 0.326 67 R C -0.975 175.346 176.300 0.036 0.000 0.959 67 R CA -0.477 55.612 56.100 -0.018 0.000 0.834 67 R CB 1.677 31.881 30.300 -0.160 0.000 1.157 67 R HN 0.778 nan 8.270 nan 0.000 0.470 68 I N 0.422 121.030 120.570 0.063 0.000 2.493 68 I HA 0.428 4.561 4.170 -0.062 0.000 0.298 68 I C 1.076 177.248 176.117 0.092 0.000 0.998 68 I CA -0.630 60.736 61.300 0.109 0.000 1.137 68 I CB 1.956 40.032 38.000 0.127 0.000 1.310 68 I HN 0.860 nan 8.210 nan 0.000 0.445 69 G N 3.259 112.131 108.800 0.121 0.000 2.136 69 G HA2 -0.220 3.702 3.960 -0.062 0.000 0.242 69 G HA3 -0.220 3.702 3.960 -0.062 0.000 0.242 69 G C 0.097 175.045 174.900 0.079 0.000 0.989 69 G CA -0.303 44.866 45.100 0.115 0.000 0.682 69 G HN 0.620 nan 8.290 nan 0.000 0.522 70 K N -1.242 119.239 120.400 0.134 0.000 2.126 70 K HA 0.572 4.855 4.320 -0.062 0.000 0.257 70 K C 0.769 177.588 176.600 0.364 0.000 1.007 70 K CA -0.152 56.221 56.287 0.144 0.000 0.928 70 K CB 1.178 33.681 32.500 0.005 0.000 1.013 70 K HN 0.376 nan 8.250 nan 0.000 0.473 71 H N -0.342 118.844 119.070 0.194 0.000 1.920 71 H HA 0.094 4.599 4.556 -0.085 0.000 0.186 71 H C 0.118 175.652 175.328 0.343 0.000 0.924 71 H CA 0.186 56.377 56.048 0.239 0.000 1.039 71 H CB 0.266 30.067 29.762 0.064 0.000 1.126 71 H HN 0.475 nan 8.280 nan 0.000 0.379 72 S N 1.019 116.787 115.700 0.114 0.000 2.537 72 S HA 0.034 4.467 4.470 -0.062 0.000 0.286 72 S C 1.481 176.021 174.600 -0.100 0.000 1.299 72 S CA -0.033 58.175 58.200 0.013 0.000 1.067 72 S CB 0.688 63.891 63.200 0.004 0.000 0.864 72 S HN 0.562 nan 8.310 nan 0.000 0.494 73 R N 2.432 122.863 120.500 -0.113 0.000 2.061 73 R HA -0.084 4.218 4.340 -0.062 0.000 0.230 73 R C 2.192 178.305 176.300 -0.312 0.000 1.140 73 R CA 2.245 58.104 56.100 -0.401 0.000 0.940 73 R CB -0.982 29.274 30.300 -0.073 0.000 0.839 73 R HN 0.861 nan 8.270 nan 0.000 0.429 74 T N -1.584 112.888 114.554 -0.136 0.000 3.035 74 T HA 0.022 4.335 4.350 -0.062 0.000 0.259 74 T C 1.086 175.736 174.700 -0.084 0.000 1.078 74 T CA -0.091 61.959 62.100 -0.083 0.000 1.132 74 T CB -0.156 68.700 68.868 -0.020 0.000 0.900 74 T HN 0.196 nan 8.240 nan 0.000 0.480 75 R N 0.320 120.770 120.500 -0.084 0.000 2.543 75 R HA 0.277 4.580 4.340 -0.062 0.000 0.277 75 R C 0.179 176.442 176.300 -0.062 0.000 1.074 75 R CA -0.694 55.373 56.100 -0.056 0.000 1.076 75 R CB 0.193 30.459 30.300 -0.056 0.000 0.993 75 R HN 0.362 nan 8.270 nan 0.000 0.459 76 Y N 3.296 123.517 120.300 -0.131 0.000 2.561 76 Y HA 0.339 4.867 4.550 -0.037 0.000 0.422 76 Y C -0.454 175.377 175.900 -0.115 0.000 1.402 76 Y CA -0.529 57.483 58.100 -0.147 0.000 1.876 76 Y CB 0.574 38.960 38.460 -0.123 0.000 1.768 76 Y HN 0.659 nan 8.280 nan 0.000 0.631 77 R N 1.337 121.392 120.500 -0.742 0.000 2.678 77 R HA 0.207 4.510 4.340 -0.062 0.000 0.267 77 R C -1.158 174.967 176.300 -0.290 0.000 1.173 77 R CA -0.168 55.621 56.100 -0.519 0.000 1.061 77 R CB 0.213 30.379 30.300 -0.222 0.000 1.262 77 R HN 0.836 nan 8.270 nan 0.000 0.427 78 N N 2.331 120.905 118.700 -0.210 0.000 2.925 78 N HA -0.191 4.511 4.740 -0.062 0.000 0.244 78 N C -0.046 175.372 175.510 -0.153 0.000 1.000 78 N CA 1.958 54.935 53.050 -0.122 0.000 0.895 78 N CB -1.149 37.286 38.487 -0.086 0.000 1.119 78 N HN 0.647 nan 8.380 nan 0.000 0.569 79 I N -0.352 120.074 120.570 -0.239 0.000 3.669 79 I HA 0.046 4.179 4.170 -0.062 0.000 0.255 79 I C 0.929 176.941 176.117 -0.176 0.000 1.144 79 I CA -0.246 60.881 61.300 -0.288 0.000 1.447 79 I CB -0.021 37.679 38.000 -0.500 0.000 1.622 79 I HN 0.097 nan 8.210 nan 0.000 0.435 80 E N 3.181 123.258 120.200 -0.206 0.000 2.392 80 E HA 0.290 4.603 4.350 -0.062 0.000 0.256 80 E C -0.782 175.799 176.600 -0.031 0.000 1.145 80 E CA -0.341 55.999 56.400 -0.101 0.000 0.929 80 E CB 0.795 30.420 29.700 -0.125 0.000 0.998 80 E HN 0.120 nan 8.360 nan 0.000 0.442 81 K N 1.517 121.932 120.400 0.026 0.000 2.397 81 K HA 0.448 4.731 4.320 -0.062 0.000 0.253 81 K C -0.921 175.712 176.600 0.055 0.000 0.932 81 K CA -0.473 55.847 56.287 0.055 0.000 0.795 81 K CB 1.695 34.236 32.500 0.067 0.000 1.159 81 K HN 0.451 nan 8.250 nan 0.000 0.424 82 I N 1.887 122.492 120.570 0.059 0.000 2.378 82 I HA 0.319 4.451 4.170 -0.062 0.000 0.291 82 I C -0.465 175.671 176.117 0.032 0.000 0.992 82 I CA -0.592 60.730 61.300 0.037 0.000 1.154 82 I CB 1.924 39.936 38.000 0.020 0.000 1.315 82 I HN 0.463 nan 8.210 nan 0.000 0.448 83 S N 6.622 122.341 115.700 0.033 0.000 2.526 83 S HA 0.627 5.060 4.470 -0.062 0.000 0.293 83 S C -0.364 174.248 174.600 0.020 0.000 1.092 83 S CA -0.807 57.407 58.200 0.024 0.000 0.980 83 S CB 2.135 65.351 63.200 0.027 0.000 1.048 83 S HN 0.467 nan 8.310 nan 0.000 0.483 84 M N 2.440 122.042 119.600 0.003 0.000 2.314 84 M HA 0.404 4.846 4.480 -0.062 0.000 0.342 84 M C -0.716 175.573 176.300 -0.018 0.000 1.171 84 M CA -0.462 54.835 55.300 -0.004 0.000 1.098 84 M CB 0.549 33.143 32.600 -0.011 0.000 1.559 84 M HN 0.349 nan 8.290 nan 0.000 0.459 85 L N 2.247 123.458 121.223 -0.019 0.000 2.315 85 L HA 0.124 4.427 4.340 -0.062 0.000 0.283 85 L C 1.286 178.120 176.870 -0.061 0.000 1.089 85 L CA 0.102 54.919 54.840 -0.038 0.000 0.833 85 L CB 0.503 42.547 42.059 -0.026 0.000 1.170 85 L HN 0.888 nan 8.230 nan 0.000 0.442 86 E N 3.196 123.345 120.200 -0.086 0.000 2.028 86 E HA -0.120 4.192 4.350 -0.062 0.000 0.190 86 E C 0.177 176.707 176.600 -0.117 0.000 0.984 86 E CA 1.079 57.422 56.400 -0.095 0.000 0.800 86 E CB 0.536 30.170 29.700 -0.110 0.000 0.758 86 E HN 0.420 nan 8.360 nan 0.000 0.448 87 K N -0.062 120.251 120.400 -0.144 0.000 2.557 87 K HA 0.366 4.649 4.320 -0.062 0.000 0.257 87 K C -1.766 174.662 176.600 -0.286 0.000 0.933 87 K CA -0.300 55.832 56.287 -0.259 0.000 0.820 87 K CB 1.302 33.605 32.500 -0.327 0.000 1.330 87 K HN 0.021 nan 8.250 nan 0.000 0.432 88 I N 4.271 124.642 120.570 -0.333 0.000 2.385 88 I HA 0.383 4.516 4.170 -0.062 0.000 0.294 88 I C -0.849 175.074 176.117 -0.325 0.000 0.988 88 I CA -0.726 60.474 61.300 -0.167 0.000 1.265 88 I CB 0.889 38.847 38.000 -0.069 0.000 1.388 88 I HN 0.539 nan 8.210 nan 0.000 0.480 89 Y N 6.283 126.703 120.300 0.199 0.000 2.327 89 Y HA 0.508 5.020 4.550 -0.063 0.000 0.325 89 Y C -0.182 175.980 175.900 0.436 0.000 0.999 89 Y CA -0.593 57.678 58.100 0.286 0.000 1.195 89 Y CB 1.070 39.706 38.460 0.292 0.000 1.132 89 Y HN 0.265 nan 8.280 nan 0.000 0.455 90 I N 3.093 123.913 120.570 0.416 0.000 2.385 90 I HA 0.173 4.306 4.170 -0.062 0.000 0.294 90 I C 0.463 176.649 176.117 0.115 0.000 0.988 90 I CA -0.941 60.504 61.300 0.243 0.000 1.265 90 I CB 0.944 39.032 38.000 0.148 0.000 1.388 90 I HN 0.602 nan 8.210 nan 0.000 0.480 91 H N 8.202 127.005 119.070 -0.446 0.000 3.125 91 H HA 0.006 4.525 4.556 -0.062 0.000 0.310 91 H C -1.535 173.673 175.328 -0.199 0.000 0.980 91 H CA -0.640 54.931 56.048 -0.796 0.000 1.422 91 H CB 1.246 30.491 29.762 -0.861 0.000 1.432 91 H HN 0.372 nan 8.280 nan 0.000 0.577 92 P HA -0.096 nan 4.420 nan 0.000 0.220 92 P C 0.554 177.918 177.300 0.108 0.000 1.148 92 P CA 1.152 64.269 63.100 0.028 0.000 0.803 92 P CB 0.243 31.947 31.700 0.007 0.000 0.782 93 R N -1.293 119.319 120.500 0.187 0.000 2.426 93 R HA 0.103 4.406 4.340 -0.062 0.000 0.263 93 R C 0.330 176.717 176.300 0.145 0.000 0.961 93 R CA -0.659 55.535 56.100 0.155 0.000 1.086 93 R CB -0.622 29.763 30.300 0.141 0.000 1.186 93 R HN 0.156 nan 8.270 nan 0.000 0.537 94 Y N 2.401 122.746 120.300 0.075 0.000 2.729 94 Y HA -0.073 4.440 4.550 -0.061 0.000 0.331 94 Y C 0.024 175.935 175.900 0.017 0.000 1.208 94 Y CA -0.621 57.499 58.100 0.033 0.000 1.521 94 Y CB 0.070 38.592 38.460 0.103 0.000 1.233 94 Y HN -0.066 nan 8.280 nan 0.000 0.539 95 N N 8.698 127.221 118.700 -0.295 0.000 2.949 95 N HA 0.029 4.732 4.740 -0.062 0.000 0.243 95 N C -0.392 174.738 175.510 -0.633 0.000 1.113 95 N CA -0.662 52.089 53.050 -0.498 0.000 0.980 95 N CB -0.232 38.074 38.487 -0.302 0.000 1.256 95 N HN 0.813 nan 8.380 nan 0.000 0.508 96 W N 3.703 124.488 121.300 -0.859 0.000 1.830 96 W HA 0.167 4.790 4.660 -0.061 0.000 0.461 96 W C 0.894 177.219 176.519 -0.324 0.000 0.613 96 W CA -0.578 56.389 57.345 -0.630 0.000 2.422 96 W CB -0.827 28.278 29.460 -0.592 0.000 1.059 96 W HN 0.538 nan 8.180 nan 0.000 0.479 97 E N 3.273 123.272 120.200 -0.334 0.000 2.119 97 E HA -0.359 3.954 4.350 -0.062 0.000 0.221 97 E C 1.106 177.521 176.600 -0.309 0.000 1.062 97 E CA 2.918 59.154 56.400 -0.274 0.000 0.894 97 E CB -0.212 29.338 29.700 -0.250 0.000 0.785 97 E HN 0.417 nan 8.360 nan 0.000 0.472 98 N N -0.748 117.757 118.700 -0.324 0.000 2.184 98 N HA 0.067 4.770 4.740 -0.062 0.000 0.234 98 N C 0.212 175.475 175.510 -0.412 0.000 1.282 98 N CA 0.230 53.013 53.050 -0.445 0.000 0.877 98 N CB 0.239 38.517 38.487 -0.347 0.000 1.184 98 N HN 0.370 nan 8.380 nan 0.000 0.510 99 L N -0.322 120.761 121.223 -0.234 0.000 4.089 99 L HA -0.226 4.077 4.340 -0.062 0.000 0.408 99 L C -0.555 176.383 176.870 0.114 0.000 1.184 99 L CA 0.674 55.520 54.840 0.010 0.000 0.947 99 L CB -1.737 40.325 42.059 0.004 0.000 2.066 99 L HN 0.247 nan 8.230 nan 0.000 0.851 100 D N 1.625 122.031 120.400 0.010 0.000 2.488 100 D HA 0.115 4.717 4.640 -0.062 0.000 0.238 100 D C 0.941 177.278 176.300 0.061 0.000 1.138 100 D CA 0.566 54.586 54.000 0.032 0.000 0.873 100 D CB 0.423 41.198 40.800 -0.041 0.000 1.183 100 D HN 0.204 nan 8.370 nan 0.000 0.458 101 R N 1.760 122.263 120.500 0.006 0.000 3.336 101 R HA -0.212 4.091 4.340 -0.062 0.000 0.260 101 R C -0.727 175.573 176.300 0.000 0.000 1.032 101 R CA 0.436 56.452 56.100 -0.140 0.000 0.693 101 R CB -1.760 28.293 30.300 -0.411 0.000 1.134 101 R HN 0.455 nan 8.270 nan 0.000 0.433 102 D N 1.423 121.889 120.400 0.110 0.000 2.545 102 D HA 0.348 4.951 4.640 -0.062 0.000 0.227 102 D C -0.124 176.167 176.300 -0.014 0.000 1.150 102 D CA 0.226 54.282 54.000 0.093 0.000 1.046 102 D CB 0.057 41.015 40.800 0.265 0.000 1.098 102 D HN 0.404 nan 8.370 nan 0.000 0.502 103 I N 0.943 121.436 120.570 -0.129 0.000 2.841 103 I HA 0.645 4.778 4.170 -0.062 0.000 0.298 103 I C -1.897 174.199 176.117 -0.035 0.000 1.304 103 I CA -0.578 60.705 61.300 -0.029 0.000 1.019 103 I CB 1.765 39.795 38.000 0.050 0.000 1.282 103 I HN 0.257 nan 8.210 nan 0.000 0.432 104 A N 6.817 129.745 122.820 0.180 0.000 2.589 104 A HA 0.784 5.067 4.320 -0.062 0.000 0.296 104 A C -2.152 175.708 177.584 0.459 0.000 1.062 104 A CA -0.477 51.769 52.037 0.348 0.000 0.686 104 A CB 1.601 20.693 19.000 0.152 0.000 1.282 104 A HN 0.603 nan 8.150 nan 0.000 0.404 105 L N 1.261 122.833 121.223 0.582 0.000 2.334 105 L HA 0.735 5.038 4.340 -0.062 0.000 0.273 105 L C -0.362 176.850 176.870 0.569 0.000 1.013 105 L CA -0.373 54.773 54.840 0.509 0.000 0.816 105 L CB 1.997 44.255 42.059 0.332 0.000 1.278 105 L HN 0.772 nan 8.230 nan 0.000 0.431 106 M N 3.026 122.936 119.600 0.516 0.000 2.151 106 M HA 0.359 4.802 4.480 -0.062 0.000 0.290 106 M C -0.841 175.539 176.300 0.133 0.000 0.965 106 M CA -0.455 55.031 55.300 0.311 0.000 0.930 106 M CB 2.242 34.948 32.600 0.177 0.000 1.560 106 M HN 0.332 nan 8.290 nan 0.000 0.438 107 K N 3.734 124.031 120.400 -0.171 0.000 2.201 107 K HA 0.587 4.870 4.320 -0.062 0.000 0.278 107 K C -1.146 175.236 176.600 -0.365 0.000 1.027 107 K CA -0.414 55.410 56.287 -0.770 0.000 0.909 107 K CB 0.906 32.820 32.500 -0.976 0.000 1.062 107 K HN 0.690 nan 8.250 nan 0.000 0.465 108 L N 4.984 126.000 121.223 -0.344 0.000 2.375 108 L HA 0.172 4.475 4.340 -0.062 0.000 0.271 108 L C 1.507 178.284 176.870 -0.155 0.000 1.107 108 L CA -0.641 54.096 54.840 -0.172 0.000 0.806 108 L CB 1.041 43.037 42.059 -0.105 0.000 1.146 108 L HN 0.736 nan 8.230 nan 0.000 0.447 109 K N 1.608 121.952 120.400 -0.094 0.000 2.044 109 K HA -0.128 4.155 4.320 -0.062 0.000 0.210 109 K C 0.058 176.619 176.600 -0.066 0.000 1.049 109 K CA 1.675 57.919 56.287 -0.072 0.000 0.927 109 K CB -0.054 32.419 32.500 -0.046 0.000 0.713 109 K HN 0.532 nan 8.250 nan 0.000 0.443 110 K N -0.370 119.995 120.400 -0.058 0.000 2.482 110 K HA 0.337 4.620 4.320 -0.062 0.000 0.257 110 K C -2.819 173.752 176.600 -0.049 0.000 0.969 110 K CA -2.070 54.188 56.287 -0.048 0.000 0.842 110 K CB 1.687 34.168 32.500 -0.032 0.000 1.359 110 K HN -0.226 nan 8.250 nan 0.000 0.441 111 P HA 0.020 nan 4.420 nan 0.000 0.271 111 P C -0.856 176.419 177.300 -0.042 0.000 1.218 111 P CA -0.567 62.498 63.100 -0.057 0.000 0.780 111 P CB 0.679 32.328 31.700 -0.085 0.000 0.901 112 V N 2.335 122.244 119.914 -0.009 0.000 2.567 112 V HA 0.576 4.659 4.120 -0.062 0.000 0.289 112 V C -0.107 175.967 176.094 -0.033 0.000 1.049 112 V CA -0.711 61.609 62.300 0.032 0.000 0.969 112 V CB 0.761 32.657 31.823 0.122 0.000 0.995 112 V HN 0.698 nan 8.190 nan 0.000 0.471 113 A N 6.726 129.542 122.820 -0.006 0.000 2.362 113 A HA 0.618 4.901 4.320 -0.062 0.000 0.276 113 A C -0.340 177.329 177.584 0.142 0.000 1.153 113 A CA -0.342 51.669 52.037 -0.044 0.000 0.813 113 A CB -0.143 18.854 19.000 -0.004 0.000 1.081 113 A HN 0.685 nan 8.150 nan 0.000 0.507 114 F N 1.652 121.634 119.950 0.053 0.000 2.444 114 F HA 0.509 4.997 4.527 -0.065 0.000 0.331 114 F C 1.317 177.168 175.800 0.085 0.000 1.167 114 F CA -0.018 58.029 58.000 0.079 0.000 1.262 114 F CB 0.692 39.743 39.000 0.085 0.000 1.196 114 F HN 0.767 nan 8.300 nan 0.000 0.583 115 S N -0.771 115.106 115.700 0.295 0.000 2.703 115 S HA 0.310 4.743 4.470 -0.062 0.000 0.273 115 S C -0.055 174.552 174.600 0.010 0.000 1.178 115 S CA -0.800 57.490 58.200 0.150 0.000 0.838 115 S CB 1.179 64.491 63.200 0.186 0.000 1.178 115 S HN 0.346 nan 8.310 nan 0.000 0.494 116 D N 0.003 120.280 120.400 -0.205 0.000 2.311 116 D HA 0.011 4.614 4.640 -0.062 0.000 0.212 116 D C 0.667 176.611 176.300 -0.594 0.000 0.972 116 D CA 1.586 55.285 54.000 -0.501 0.000 0.887 116 D CB -0.299 40.000 40.800 -0.835 0.000 0.915 116 D HN 0.609 nan 8.370 nan 0.000 0.497 117 Y N -0.753 119.532 120.300 -0.026 0.000 2.445 117 Y HA 0.358 4.890 4.550 -0.031 0.000 0.247 117 Y C 0.679 176.557 175.900 -0.036 0.000 1.129 117 Y CA -0.232 57.836 58.100 -0.054 0.000 1.251 117 Y CB 0.822 39.260 38.460 -0.037 0.000 1.176 117 Y HN -0.192 nan 8.280 nan 0.000 0.522 118 I N 0.351 121.002 120.570 0.135 0.000 2.439 118 I HA 0.372 4.505 4.170 -0.062 0.000 0.283 118 I C -1.262 174.914 176.117 0.097 0.000 1.023 118 I CA -0.517 60.865 61.300 0.137 0.000 1.100 118 I CB 1.498 39.626 38.000 0.213 0.000 1.238 118 I HN 0.020 nan 8.210 nan 0.000 0.445 119 H N 6.891 125.875 119.070 -0.142 0.000 3.123 119 H HA 0.391 4.909 4.556 -0.064 0.000 0.346 119 H C -2.924 172.338 175.328 -0.110 0.000 1.138 119 H CA -0.998 54.862 56.048 -0.312 0.000 1.273 119 H CB 3.094 32.748 29.762 -0.179 0.000 1.926 119 H HN 0.221 nan 8.280 nan 0.000 0.524 120 P HA 0.103 nan 4.420 nan 0.000 0.278 120 P C -0.512 176.841 177.300 0.088 0.000 1.238 120 P CA -0.314 62.703 63.100 -0.138 0.000 0.794 120 P CB 1.769 33.296 31.700 -0.289 0.000 0.955 121 V N 3.167 123.057 119.914 -0.039 0.000 2.785 121 V HA 0.174 4.257 4.120 -0.062 0.000 0.300 121 V C 0.091 176.007 176.094 -0.296 0.000 1.062 121 V CA -0.316 61.670 62.300 -0.523 0.000 1.029 121 V CB 0.943 32.119 31.823 -1.077 0.000 1.024 121 V HN 0.700 nan 8.190 nan 0.000 0.477 122 C N 5.682 124.762 119.300 -0.366 0.000 2.534 122 C HA 0.475 4.898 4.460 -0.062 0.000 0.385 122 C C 0.208 175.172 174.990 -0.044 0.000 1.264 122 C CA -0.815 58.048 59.018 -0.259 0.000 2.342 122 C CB -0.147 27.210 27.740 -0.640 0.000 2.564 122 C HN 0.714 nan 8.230 nan 0.000 0.603 123 L N 3.885 125.176 121.223 0.114 0.000 2.331 123 L HA 0.475 4.777 4.340 -0.062 0.000 0.275 123 L C -2.004 175.077 176.870 0.351 0.000 1.022 123 L CA -1.449 53.522 54.840 0.217 0.000 0.812 123 L CB 1.338 43.487 42.059 0.150 0.000 1.257 123 L HN 0.447 nan 8.230 nan 0.000 0.435 124 P HA 0.185 nan 4.420 nan 0.000 0.277 124 P C -1.594 175.782 177.300 0.127 0.000 1.240 124 P CA -0.455 62.701 63.100 0.094 0.000 0.798 124 P CB 1.142 32.843 31.700 0.002 0.000 0.979 125 D N 0.228 120.590 120.400 -0.063 0.000 2.549 125 D HA 0.224 4.826 4.640 -0.062 0.000 0.270 125 D C 1.346 177.329 176.300 -0.528 0.000 1.181 125 D CA -0.860 53.110 54.000 -0.049 0.000 1.070 125 D CB 0.588 41.382 40.800 -0.010 0.000 1.154 125 D HN 0.255 nan 8.370 nan 0.000 0.602 126 R N -0.592 119.592 120.500 -0.526 0.000 2.105 126 R HA -0.199 4.104 4.340 -0.062 0.000 0.239 126 R C 1.183 177.121 176.300 -0.604 0.000 1.135 126 R CA 1.651 57.204 56.100 -0.910 0.000 0.967 126 R CB -0.028 30.136 30.300 -0.227 0.000 0.861 126 R HN 0.474 nan 8.270 nan 0.000 0.442 127 E N -0.271 119.708 120.200 -0.368 0.000 2.122 127 E HA -0.002 4.310 4.350 -0.062 0.000 0.190 127 E C 0.084 176.501 176.600 -0.304 0.000 0.977 127 E CA 1.001 57.238 56.400 -0.271 0.000 0.820 127 E CB 0.129 29.721 29.700 -0.180 0.000 0.770 127 E HN 0.196 nan 8.360 nan 0.000 0.462 128 T N 1.930 116.257 114.554 -0.378 0.000 2.758 128 T HA 0.082 4.394 4.350 -0.062 0.000 0.281 128 T C 0.889 175.370 174.700 -0.366 0.000 0.963 128 T CA 0.488 62.326 62.100 -0.438 0.000 1.201 128 T CB 0.103 68.552 68.868 -0.698 0.000 0.906 128 T HN 0.204 nan 8.240 nan 0.000 0.528 129 L N 0.710 121.843 121.223 -0.148 0.000 2.614 129 L HA -0.144 4.158 4.340 -0.062 0.000 0.457 129 L C 0.727 177.476 176.870 -0.203 0.000 0.720 129 L CA 0.462 55.267 54.840 -0.058 0.000 2.903 129 L CB -1.009 41.021 42.059 -0.048 0.000 0.873 129 L HN 0.553 nan 8.230 nan 0.000 0.686 130 L N 2.848 123.893 121.223 -0.296 0.000 2.391 130 L HA 0.181 4.484 4.340 -0.062 0.000 0.249 130 L C 0.223 176.855 176.870 -0.398 0.000 1.308 130 L CA 0.808 55.417 54.840 -0.384 0.000 1.209 130 L CB 0.038 41.858 42.059 -0.399 0.000 1.401 130 L HN 0.276 nan 8.230 nan 0.000 0.416 131 Q N 1.176 120.677 119.800 -0.499 0.000 2.356 131 Q HA 0.499 4.802 4.340 -0.062 0.000 0.270 131 Q C -0.172 175.607 176.000 -0.369 0.000 1.058 131 Q CA -0.743 54.721 55.803 -0.564 0.000 0.802 131 Q CB 2.801 30.888 28.738 -1.085 0.000 1.303 131 Q HN 0.533 nan 8.270 nan 0.000 0.444 132 A N 1.022 123.701 122.820 -0.235 0.000 2.565 132 A HA 0.377 4.659 4.320 -0.062 0.000 0.237 132 A C 1.231 178.799 177.584 -0.028 0.000 1.053 132 A CA 1.362 53.325 52.037 -0.123 0.000 0.755 132 A CB -0.565 18.374 19.000 -0.101 0.000 0.980 132 A HN 1.077 nan 8.150 nan 0.000 0.506 133 G N 0.855 109.675 108.800 0.034 0.000 2.345 133 G HA2 -0.228 3.695 3.960 -0.062 0.000 0.218 133 G HA3 -0.228 3.695 3.960 -0.062 0.000 0.218 133 G C 0.116 175.144 174.900 0.213 0.000 1.058 133 G CA 0.275 45.449 45.100 0.124 0.000 0.632 133 G HN 0.836 nan 8.290 nan 0.000 0.508 134 Y N 2.693 122.959 120.300 -0.058 0.000 2.442 134 Y HA 0.522 5.035 4.550 -0.062 0.000 0.330 134 Y C 1.209 177.088 175.900 -0.035 0.000 1.129 134 Y CA -0.411 57.657 58.100 -0.054 0.000 1.365 134 Y CB 0.551 38.965 38.460 -0.077 0.000 1.233 134 Y HN 0.202 nan 8.280 nan 0.000 0.529 135 K N 1.872 122.308 120.400 0.061 0.000 2.144 135 K HA 0.610 4.893 4.320 -0.062 0.000 0.270 135 K C 0.468 177.052 176.600 -0.027 0.000 1.005 135 K CA -0.469 55.831 56.287 0.021 0.000 0.932 135 K CB 1.085 33.575 32.500 -0.016 0.000 1.021 135 K HN 0.841 nan 8.250 nan 0.000 0.462 136 G N 0.895 109.591 108.800 -0.173 0.000 2.644 136 G HA2 0.515 4.438 3.960 -0.062 0.000 0.307 136 G HA3 0.515 4.438 3.960 -0.062 0.000 0.307 136 G C -1.317 173.210 174.900 -0.622 0.000 1.250 136 G CA -0.664 44.006 45.100 -0.716 0.000 0.996 136 G HN 0.520 nan 8.290 nan 0.000 0.489 137 R N -0.383 119.749 120.500 -0.613 0.000 2.534 137 R HA 0.603 4.906 4.340 -0.062 0.000 0.301 137 R C -1.517 174.613 176.300 -0.283 0.000 0.961 137 R CA -0.422 55.510 56.100 -0.281 0.000 0.871 137 R CB 1.947 32.214 30.300 -0.055 0.000 1.170 137 R HN 0.322 nan 8.270 nan 0.000 0.446 138 V N 3.184 123.026 119.914 -0.121 0.000 2.555 138 V HA 0.532 4.615 4.120 -0.062 0.000 0.302 138 V C -0.202 175.894 176.094 0.005 0.000 1.038 138 V CA -0.716 61.595 62.300 0.019 0.000 0.887 138 V CB 1.858 33.792 31.823 0.186 0.000 0.991 138 V HN 0.985 nan 8.190 nan 0.000 0.434 139 T N 0.455 115.008 114.554 -0.001 0.000 2.893 139 T HA 0.964 5.276 4.350 -0.062 0.000 0.291 139 T C -0.160 174.456 174.700 -0.140 0.000 1.028 139 T CA -0.307 61.730 62.100 -0.106 0.000 0.995 139 T CB 2.108 70.883 68.868 -0.154 0.000 1.051 139 T HN 1.467 nan 8.240 nan 0.000 0.470 140 G N -0.059 108.567 108.800 -0.289 0.000 2.328 140 G HA2 0.399 4.321 3.960 -0.062 0.000 0.295 140 G HA3 0.399 4.321 3.960 -0.062 0.000 0.295 140 G C -1.260 173.435 174.900 -0.342 0.000 1.413 140 G CA -0.867 44.053 45.100 -0.301 0.000 0.817 140 G HN 0.668 nan 8.290 nan 0.000 0.546 141 W N 1.201 122.525 121.300 0.040 0.000 3.067 141 W HA 0.392 5.017 4.660 -0.059 0.000 0.417 141 W C 1.040 177.583 176.519 0.039 0.000 1.029 141 W CA -0.157 57.202 57.345 0.024 0.000 1.992 141 W CB 0.816 30.289 29.460 0.022 0.000 1.122 141 W HN 0.800 nan 8.180 nan 0.000 0.681 142 G N 1.324 110.246 108.800 0.204 0.000 2.588 142 G HA2 0.002 3.925 3.960 -0.062 0.000 0.278 142 G HA3 0.002 3.925 3.960 -0.062 0.000 0.278 142 G C 0.156 175.126 174.900 0.118 0.000 1.307 142 G CA -0.508 44.686 45.100 0.158 0.000 1.016 142 G HN -0.091 nan 8.290 nan 0.000 0.503 143 N N -0.609 118.150 118.700 0.098 0.000 2.293 143 N HA -0.031 4.672 4.740 -0.062 0.000 0.253 143 N C 1.351 176.900 175.510 0.065 0.000 1.248 143 N CA 0.063 53.159 53.050 0.076 0.000 0.845 143 N CB 0.837 39.364 38.487 0.067 0.000 1.073 143 N HN 0.349 nan 8.380 nan 0.000 0.464 144 L N 0.861 122.118 121.223 0.056 0.000 2.492 144 L HA 0.096 4.399 4.340 -0.062 0.000 0.223 144 L C 0.658 177.553 176.870 0.041 0.000 1.132 144 L CA 0.899 55.767 54.840 0.046 0.000 0.850 144 L CB -0.043 42.040 42.059 0.040 0.000 0.966 144 L HN 0.398 nan 8.230 nan 0.000 0.454 145 K N -1.010 119.415 120.400 0.042 0.000 2.508 145 K HA 0.125 4.408 4.320 -0.062 0.000 0.260 145 K C 0.417 177.040 176.600 0.039 0.000 0.949 145 K CA -0.503 55.806 56.287 0.037 0.000 0.834 145 K CB 2.368 34.886 32.500 0.031 0.000 1.365 145 K HN -0.215 nan 8.250 nan 0.000 0.437 146 E N 0.190 120.411 120.200 0.035 0.000 2.209 146 E HA -0.160 4.153 4.350 -0.062 0.000 0.196 146 E C 0.180 176.801 176.600 0.034 0.000 0.993 146 E CA 1.314 57.736 56.400 0.036 0.000 0.819 146 E CB 0.369 30.087 29.700 0.031 0.000 0.745 146 E HN 0.457 nan 8.360 nan 0.000 0.477 151 Q N 1.423 121.252 119.800 0.049 0.000 2.306 151 Q HA 0.512 4.814 4.340 -0.062 0.000 0.265 151 Q C -2.599 173.440 176.000 0.066 0.000 1.022 151 Q CA -1.572 54.269 55.803 0.064 0.000 0.853 151 Q CB 2.815 31.592 28.738 0.064 0.000 1.327 151 Q HN 0.306 nan 8.270 nan 0.000 0.449 152 P HA 0.139 nan 4.420 nan 0.000 0.284 152 P C 0.245 177.599 177.300 0.089 0.000 1.258 152 P CA -0.228 62.919 63.100 0.079 0.000 0.824 152 P CB 1.581 33.333 31.700 0.086 0.000 1.038 153 S N 1.372 117.106 115.700 0.056 0.000 2.395 153 S HA 0.038 4.471 4.470 -0.062 0.000 0.225 153 S C 0.887 175.509 174.600 0.037 0.000 1.027 153 S CA 0.985 59.210 58.200 0.042 0.000 0.965 153 S CB -0.451 62.766 63.200 0.028 0.000 0.812 153 S HN 0.472 nan 8.310 nan 0.000 0.482 154 V N -0.924 118.990 119.914 0.001 0.000 3.141 154 V HA 0.682 4.765 4.120 -0.062 0.000 0.312 154 V C -0.329 175.696 176.094 -0.115 0.000 1.157 154 V CA -1.496 60.723 62.300 -0.135 0.000 1.041 154 V CB 1.092 32.611 31.823 -0.507 0.000 1.071 154 V HN 0.233 nan 8.190 nan 0.000 0.441 155 L N 2.584 123.645 121.223 -0.270 0.000 2.593 155 L HA 0.230 4.533 4.340 -0.062 0.000 0.287 155 L C 0.225 176.882 176.870 -0.355 0.000 1.243 155 L CA 1.246 55.734 54.840 -0.587 0.000 0.890 155 L CB -0.182 41.521 42.059 -0.593 0.000 1.134 155 L HN 0.850 nan 8.230 nan 0.000 0.502 156 Q N 3.660 123.252 119.800 -0.346 0.000 2.257 156 Q HA 0.592 4.895 4.340 -0.062 0.000 0.262 156 Q C -1.044 174.857 176.000 -0.165 0.000 0.997 156 Q CA -0.504 55.193 55.803 -0.176 0.000 0.873 156 Q CB 2.290 30.970 28.738 -0.098 0.000 1.312 156 Q HN 0.577 nan 8.270 nan 0.000 0.450 157 V N 1.329 121.187 119.914 -0.093 0.000 2.876 157 V HA 0.778 4.861 4.120 -0.062 0.000 0.312 157 V C -1.522 174.560 176.094 -0.021 0.000 1.085 157 V CA -0.687 61.569 62.300 -0.073 0.000 0.945 157 V CB 2.383 34.157 31.823 -0.082 0.000 1.017 157 V HN 0.522 nan 8.190 nan 0.000 0.428 158 V N 5.745 125.658 119.914 -0.002 0.000 2.891 158 V HA 0.631 4.713 4.120 -0.062 0.000 0.304 158 V C -1.220 174.892 176.094 0.030 0.000 1.171 158 V CA -0.690 61.634 62.300 0.039 0.000 0.943 158 V CB 2.576 34.443 31.823 0.074 0.000 1.037 158 V HN 1.003 nan 8.190 nan 0.000 0.427 159 N N 5.870 124.604 118.700 0.057 0.000 2.456 159 N HA 0.754 5.457 4.740 -0.062 0.000 0.288 159 N C -1.117 174.422 175.510 0.048 0.000 1.059 159 N CA -0.136 52.931 53.050 0.028 0.000 0.946 159 N CB 1.735 40.254 38.487 0.053 0.000 1.150 159 N HN 0.612 nan 8.380 nan 0.000 0.479 160 L N 2.348 123.547 121.223 -0.041 0.000 2.455 160 L HA 0.518 4.821 4.340 -0.062 0.000 0.264 160 L C -2.463 174.348 176.870 -0.098 0.000 0.968 160 L CA -1.833 52.931 54.840 -0.127 0.000 0.827 160 L CB 3.219 45.294 42.059 0.025 0.000 1.317 160 L HN 0.294 nan 8.230 nan 0.000 0.407 161 P HA 0.250 nan 4.420 nan 0.000 0.279 161 P C -0.447 176.842 177.300 -0.019 0.000 1.239 161 P CA -0.243 62.799 63.100 -0.097 0.000 0.789 161 P CB 1.226 32.830 31.700 -0.160 0.000 0.933 162 I N 2.369 122.959 120.570 0.033 0.000 2.648 162 I HA 0.040 4.173 4.170 -0.062 0.000 0.284 162 I C 0.704 176.762 176.117 -0.098 0.000 1.153 162 I CA 0.053 61.328 61.300 -0.040 0.000 1.426 162 I CB 0.561 38.480 38.000 -0.135 0.000 1.381 162 I HN 0.073 nan 8.210 nan 0.000 0.571 163 V N 5.774 125.595 119.914 -0.155 0.000 2.630 163 V HA 0.184 4.267 4.120 -0.062 0.000 0.305 163 V C -0.114 175.857 176.094 -0.206 0.000 1.046 163 V CA -0.882 61.279 62.300 -0.233 0.000 0.934 163 V CB 1.793 33.332 31.823 -0.474 0.000 1.003 163 V HN 0.648 nan 8.190 nan 0.000 0.451 164 E N 2.019 122.115 120.200 -0.173 0.000 2.502 164 E HA 0.007 4.319 4.350 -0.062 0.000 0.261 164 E C 0.913 177.441 176.600 -0.119 0.000 0.974 164 E CA 0.213 56.539 56.400 -0.123 0.000 0.936 164 E CB 0.260 29.906 29.700 -0.090 0.000 0.926 164 E HN 0.470 nan 8.360 nan 0.000 0.459 165 R N 4.054 124.513 120.500 -0.068 0.000 2.083 165 R HA -0.121 4.182 4.340 -0.062 0.000 0.237 165 R C -0.803 175.493 176.300 -0.008 0.000 1.137 165 R CA 1.658 57.743 56.100 -0.025 0.000 0.951 165 R CB -1.002 29.300 30.300 0.005 0.000 0.851 165 R HN 0.503 nan 8.270 nan 0.000 0.434 166 P HA -0.112 nan 4.420 nan 0.000 0.218 166 P C 1.000 178.303 177.300 0.004 0.000 1.149 166 P CA 1.000 64.105 63.100 0.008 0.000 0.817 166 P CB 0.098 31.799 31.700 0.003 0.000 0.785 167 V N -0.846 119.041 119.914 -0.044 0.000 2.453 167 V HA -0.238 3.845 4.120 -0.062 0.000 0.247 167 V C 2.507 178.551 176.094 -0.083 0.000 1.048 167 V CA 1.743 64.003 62.300 -0.066 0.000 1.049 167 V CB -1.433 30.304 31.823 -0.143 0.000 0.672 167 V HN 0.201 nan 8.190 nan 0.000 0.457 168 c N 0.534 119.049 118.600 -0.141 0.000 2.413 168 c HA -0.198 4.335 4.570 -0.062 0.000 0.276 168 c C 2.841 177.057 174.090 0.210 0.000 1.236 168 c CA 1.637 57.939 56.329 -0.045 0.000 1.735 168 c CB -1.024 41.424 42.510 -0.104 0.000 2.031 168 c HN 0.699 nan 8.230 nan 0.000 0.474 169 K N 0.709 121.202 120.400 0.154 0.000 2.097 169 K HA -0.179 4.104 4.320 -0.062 0.000 0.206 169 K C 0.984 177.673 176.600 0.148 0.000 1.049 169 K CA 2.138 58.527 56.287 0.170 0.000 0.933 169 K CB -0.400 32.169 32.500 0.115 0.000 0.717 169 K HN 0.321 nan 8.250 nan 0.000 0.442 170 D N 0.813 121.286 120.400 0.122 0.000 2.363 170 D HA -0.048 4.554 4.640 -0.062 0.000 0.226 170 D C 1.505 177.896 176.300 0.152 0.000 1.020 170 D CA 0.917 54.985 54.000 0.113 0.000 0.892 170 D CB 0.401 41.252 40.800 0.086 0.000 0.900 170 D HN 0.428 nan 8.370 nan 0.000 0.531 171 S N -1.813 114.018 115.700 0.219 0.000 2.517 171 S HA 0.086 4.519 4.470 -0.062 0.000 0.214 171 S C 0.896 175.634 174.600 0.230 0.000 0.991 171 S CA -0.167 58.195 58.200 0.269 0.000 0.906 171 S CB 0.656 64.132 63.200 0.459 0.000 0.789 171 S HN 0.046 nan 8.310 nan 0.000 0.513 172 T N 0.276 114.955 114.554 0.207 0.000 2.868 172 T HA 0.476 4.789 4.350 -0.062 0.000 0.306 172 T C -0.041 174.718 174.700 0.098 0.000 1.224 172 T CA -0.809 61.390 62.100 0.165 0.000 1.012 172 T CB 1.585 70.584 68.868 0.219 0.000 1.221 172 T HN 0.173 nan 8.240 nan 0.000 0.499 173 R N 1.469 122.000 120.500 0.051 0.000 2.275 173 R HA 0.210 4.513 4.340 -0.062 0.000 0.199 173 R C 0.593 176.873 176.300 -0.033 0.000 0.989 173 R CA 0.045 56.151 56.100 0.010 0.000 1.016 173 R CB -0.079 30.216 30.300 -0.008 0.000 0.918 173 R HN 0.399 nan 8.270 nan 0.000 0.473 174 I N 2.164 122.697 120.570 -0.062 0.000 2.648 174 I HA -0.010 4.123 4.170 -0.062 0.000 0.284 174 I C 0.825 176.882 176.117 -0.099 0.000 1.153 174 I CA -0.503 60.689 61.300 -0.179 0.000 1.426 174 I CB 0.160 37.894 38.000 -0.443 0.000 1.381 174 I HN 0.051 nan 8.210 nan 0.000 0.571 175 R N 5.980 126.403 120.500 -0.129 0.000 2.296 175 R HA 0.279 4.582 4.340 -0.062 0.000 0.323 175 R C -0.715 175.575 176.300 -0.017 0.000 1.067 175 R CA -0.578 55.488 56.100 -0.057 0.000 0.946 175 R CB 0.340 30.597 30.300 -0.071 0.000 0.991 175 R HN 0.341 nan 8.270 nan 0.000 0.448 176 I N 4.049 124.665 120.570 0.076 0.000 2.472 176 I HA 0.196 4.329 4.170 -0.062 0.000 0.290 176 I C 1.000 177.196 176.117 0.132 0.000 1.016 176 I CA -0.199 61.207 61.300 0.177 0.000 1.348 176 I CB 1.133 39.300 38.000 0.279 0.000 1.417 176 I HN 0.755 nan 8.210 nan 0.000 0.521 177 T N -0.131 114.515 114.554 0.154 0.000 2.883 177 T HA 0.400 4.713 4.350 -0.062 0.000 0.284 177 T C 0.473 175.249 174.700 0.126 0.000 1.041 177 T CA -0.616 61.545 62.100 0.102 0.000 1.007 177 T CB 1.611 70.516 68.868 0.062 0.000 1.220 177 T HN 0.396 nan 8.240 nan 0.000 0.552 178 D N 0.347 120.793 120.400 0.076 0.000 2.310 178 D HA -0.005 4.598 4.640 -0.062 0.000 0.212 178 D C 1.157 177.491 176.300 0.055 0.000 0.965 178 D CA 0.602 54.638 54.000 0.059 0.000 0.879 178 D CB -0.159 40.641 40.800 -0.000 0.000 0.921 178 D HN 0.436 nan 8.370 nan 0.000 0.510 179 N N -0.134 118.612 118.700 0.077 0.000 2.449 179 N HA 0.063 4.766 4.740 -0.062 0.000 0.191 179 N C 0.115 175.772 175.510 0.245 0.000 1.161 179 N CA 0.288 53.402 53.050 0.107 0.000 0.863 179 N CB 0.415 38.922 38.487 0.034 0.000 0.980 179 N HN 0.290 nan 8.380 nan 0.000 0.458 180 M N -0.119 119.659 119.600 0.296 0.000 2.550 180 M HA 0.461 4.904 4.480 -0.062 0.000 0.292 180 M C -1.143 175.362 176.300 0.342 0.000 1.221 180 M CA -1.041 54.434 55.300 0.292 0.000 0.873 180 M CB 2.592 35.408 32.600 0.359 0.000 1.727 180 M HN -0.051 nan 8.290 nan 0.000 0.459 181 F N -0.144 119.847 119.950 0.069 0.000 2.643 181 F HA 0.923 5.412 4.527 -0.063 0.000 0.314 181 F C -1.049 174.556 175.800 -0.325 0.000 1.096 181 F CA -1.468 56.462 58.000 -0.116 0.000 0.953 181 F CB 0.925 39.800 39.000 -0.209 0.000 1.345 181 F HN 0.837 nan 8.300 nan 0.000 0.468 182 c N 1.642 120.040 118.600 -0.335 0.000 2.707 182 c HA 1.017 5.550 4.570 -0.062 0.000 0.313 182 c C -0.668 173.285 174.090 -0.228 0.000 1.209 182 c CA -0.109 55.819 56.329 -0.667 0.000 1.635 182 c CB 0.768 42.442 42.510 -1.394 0.000 2.206 182 c HN 1.562 nan 8.230 nan 0.000 0.485 183 A N 1.854 124.625 122.820 -0.083 0.000 2.427 183 A HA 0.720 5.003 4.320 -0.062 0.000 0.298 183 A C -1.502 176.183 177.584 0.170 0.000 1.036 183 A CA -0.410 51.654 52.037 0.046 0.000 0.701 183 A CB 0.622 19.652 19.000 0.051 0.000 1.250 183 A HN 0.896 nan 8.150 nan 0.000 0.412 184 Y N 1.324 121.741 120.300 0.196 0.000 2.346 184 Y HA 0.248 4.760 4.550 -0.063 0.000 0.330 184 Y C 1.420 177.428 175.900 0.180 0.000 1.178 184 Y CA 0.260 58.458 58.100 0.162 0.000 1.331 184 Y CB 1.097 39.609 38.460 0.088 0.000 1.253 184 Y HN 0.791 nan 8.280 nan 0.000 0.529 185 K N 1.328 121.945 120.400 0.362 0.000 2.365 185 K HA -0.038 4.245 4.320 -0.062 0.000 0.199 185 K C -0.052 176.643 176.600 0.158 0.000 1.045 185 K CA 0.369 56.817 56.287 0.269 0.000 0.962 185 K CB -0.073 32.568 32.500 0.235 0.000 0.759 185 K HN 0.518 nan 8.250 nan 0.000 0.469 186 K N 0.899 121.101 120.400 -0.330 0.000 6.698 186 K HA -0.272 4.011 4.320 -0.062 0.000 0.574 186 K C -0.336 176.007 176.600 -0.427 0.000 2.574 186 K CA 1.134 57.047 56.287 -0.624 0.000 2.016 186 K CB -0.143 31.476 32.500 -1.469 0.000 1.967 186 K HN 0.222 nan 8.250 nan 0.000 0.324 187 R N -0.252 120.122 120.500 -0.209 0.000 2.950 187 R HA 0.774 5.077 4.340 -0.062 0.000 0.253 187 R C -0.072 176.344 176.300 0.194 0.000 1.168 187 R CA -0.617 55.515 56.100 0.054 0.000 1.014 187 R CB 2.064 32.375 30.300 0.019 0.000 1.228 187 R HN 0.893 nan 8.270 nan 0.000 0.487 188 G N 0.734 109.638 108.800 0.175 0.000 2.402 188 G HA2 0.202 4.125 3.960 -0.062 0.000 0.666 188 G HA3 0.202 4.125 3.960 -0.062 0.000 0.666 188 G C -1.965 173.029 174.900 0.157 0.000 1.402 188 G CA -0.660 44.538 45.100 0.165 0.000 0.920 188 G HN 0.580 nan 8.290 nan 0.000 0.651 189 D N -0.777 119.699 120.400 0.127 0.000 2.728 189 D HA 0.714 5.316 4.640 -0.062 0.000 0.249 189 D C 0.362 176.733 176.300 0.119 0.000 1.225 189 D CA 0.693 54.769 54.000 0.126 0.000 0.748 189 D CB 1.620 42.470 40.800 0.085 0.000 1.326 189 D HN 1.268 nan 8.370 nan 0.000 0.426 190 A N 0.411 123.314 122.820 0.137 0.000 2.296 190 A HA 0.678 4.961 4.320 -0.062 0.000 0.264 190 A C 0.171 177.802 177.584 0.078 0.000 1.097 190 A CA -0.082 52.023 52.037 0.115 0.000 0.811 190 A CB 0.588 19.666 19.000 0.128 0.000 1.072 190 A HN 0.681 nan 8.150 nan 0.000 0.495 191 c N -1.128 117.521 118.600 0.081 0.000 3.292 191 c HA 0.502 5.035 4.570 -0.062 0.000 0.369 191 c C -0.105 174.040 174.090 0.092 0.000 1.664 191 c CA -0.546 55.828 56.329 0.075 0.000 1.204 191 c CB 0.745 43.297 42.510 0.069 0.000 1.978 191 c HN 1.000 nan 8.230 nan 0.000 0.435 192 E N 0.069 120.322 120.200 0.087 0.000 2.529 192 E HA 0.331 4.644 4.350 -0.062 0.000 0.259 192 E C 1.071 177.740 176.600 0.115 0.000 0.966 192 E CA 1.621 58.081 56.400 0.100 0.000 0.937 192 E CB 0.206 29.955 29.700 0.082 0.000 0.923 192 E HN 1.367 nan 8.360 nan 0.000 0.468 193 G N 4.571 113.452 108.800 0.135 0.000 2.241 193 G HA2 -0.252 3.671 3.960 -0.062 0.000 0.244 193 G HA3 -0.252 3.671 3.960 -0.062 0.000 0.244 193 G C 0.639 175.646 174.900 0.177 0.000 0.998 193 G CA 0.324 45.515 45.100 0.153 0.000 0.621 193 G HN 0.659 nan 8.290 nan 0.000 0.519 194 D N 1.029 121.524 120.400 0.159 0.000 2.323 194 D HA 0.188 4.791 4.640 -0.062 0.000 0.209 194 D C 1.402 177.800 176.300 0.164 0.000 0.973 194 D CA 0.760 54.851 54.000 0.152 0.000 0.874 194 D CB -0.029 40.846 40.800 0.125 0.000 0.930 194 D HN 0.345 nan 8.370 nan 0.000 0.521 195 S N -0.264 115.545 115.700 0.181 0.000 2.953 195 S HA 0.167 4.600 4.470 -0.062 0.000 0.348 195 S C 1.553 176.215 174.600 0.103 0.000 1.215 195 S CA 1.032 59.352 58.200 0.201 0.000 1.019 195 S CB 0.283 63.654 63.200 0.285 0.000 0.726 195 S HN 0.531 nan 8.310 nan 0.000 0.503 196 G N 2.608 111.458 108.800 0.084 0.000 2.225 196 G HA2 -0.190 3.733 3.960 -0.062 0.000 0.254 196 G HA3 -0.190 3.733 3.960 -0.062 0.000 0.254 196 G C 0.408 175.393 174.900 0.142 0.000 0.988 196 G CA 0.016 45.153 45.100 0.062 0.000 0.625 196 G HN 1.147 nan 8.290 nan 0.000 0.527 197 G N 0.628 109.530 108.800 0.170 0.000 2.599 197 G HA2 0.622 4.545 3.960 -0.062 0.000 0.264 197 G HA3 0.622 4.545 3.960 -0.062 0.000 0.264 197 G C -2.101 172.934 174.900 0.225 0.000 1.200 197 G CA -0.356 44.857 45.100 0.188 0.000 0.896 197 G HN 0.333 nan 8.290 nan 0.000 0.536 198 P HA 0.306 nan 4.420 nan 0.000 0.290 198 P C -1.409 176.053 177.300 0.271 0.000 1.275 198 P CA -0.625 62.619 63.100 0.240 0.000 0.841 198 P CB 1.567 33.384 31.700 0.195 0.000 1.042 199 F N 4.791 124.822 119.950 0.135 0.000 2.361 199 F HA 0.388 4.878 4.527 -0.062 0.000 0.364 199 F C -0.492 175.363 175.800 0.092 0.000 1.117 199 F CA -0.647 57.389 58.000 0.059 0.000 1.071 199 F CB 0.612 39.547 39.000 -0.108 0.000 1.188 199 F HN 0.155 nan 8.300 nan 0.000 0.464 200 V N 4.692 124.568 119.914 -0.062 0.000 2.815 200 V HA 0.718 4.801 4.120 -0.062 0.000 0.314 200 V C -0.677 175.481 176.094 0.106 0.000 1.064 200 V CA -0.921 61.440 62.300 0.103 0.000 0.952 200 V CB 2.011 33.935 31.823 0.169 0.000 1.020 200 V HN 0.807 nan 8.190 nan 0.000 0.439 201 M N 2.927 122.650 119.600 0.205 0.000 2.518 201 M HA 0.549 4.992 4.480 -0.062 0.000 0.300 201 M C -0.819 175.415 176.300 -0.111 0.000 1.175 201 M CA -0.580 54.759 55.300 0.064 0.000 0.890 201 M CB 2.740 35.364 32.600 0.039 0.000 1.710 201 M HN 0.765 nan 8.290 nan 0.000 0.453 202 K N 1.264 121.351 120.400 -0.520 0.000 2.263 202 K HA 0.377 4.659 4.320 -0.062 0.000 0.272 202 K C 0.168 176.537 176.600 -0.385 0.000 1.033 202 K CA -0.130 55.633 56.287 -0.873 0.000 0.884 202 K CB 1.569 33.116 32.500 -1.587 0.000 1.107 202 K HN 0.770 nan 8.250 nan 0.000 0.460 203 S N 3.593 119.185 115.700 -0.180 0.000 2.138 203 S HA -0.183 4.250 4.470 -0.062 0.000 0.186 203 S C 0.791 175.311 174.600 -0.134 0.000 1.409 203 S CA 1.559 59.711 58.200 -0.080 0.000 2.447 203 S CB -0.206 63.051 63.200 0.094 0.000 0.289 203 S HN 1.039 nan 8.310 nan 0.000 0.349 204 N N 1.734 120.431 118.700 -0.006 0.000 2.231 204 N HA -0.310 4.392 4.740 -0.062 0.000 0.232 204 N C -0.190 175.312 175.510 -0.013 0.000 1.357 204 N CA 1.585 54.641 53.050 0.009 0.000 0.795 204 N CB -2.382 36.138 38.487 0.055 0.000 1.266 204 N HN 0.603 nan 8.380 nan 0.000 0.616 205 N N -1.690 116.976 118.700 -0.057 0.000 2.708 205 N HA -0.226 4.477 4.740 -0.062 0.000 0.249 205 N C -0.811 174.610 175.510 -0.148 0.000 1.097 205 N CA 1.326 54.304 53.050 -0.119 0.000 0.710 205 N CB -1.056 37.385 38.487 -0.076 0.000 1.032 205 N HN 0.706 nan 8.380 nan 0.000 0.551 206 R N -1.036 119.387 120.500 -0.128 0.000 2.668 206 R HA 0.403 4.706 4.340 -0.062 0.000 0.279 206 R C -0.274 175.836 176.300 -0.316 0.000 0.976 206 R CA -0.604 55.388 56.100 -0.179 0.000 0.978 206 R CB 0.843 31.006 30.300 -0.229 0.000 1.133 206 R HN 0.054 nan 8.270 nan 0.000 0.484 207 W N 1.682 122.823 121.300 -0.265 0.000 2.316 207 W HA 0.278 4.904 4.660 -0.056 0.000 0.311 207 W C -0.484 175.682 176.519 -0.587 0.000 1.217 207 W CA 0.034 57.196 57.345 -0.304 0.000 1.199 207 W CB 0.520 29.806 29.460 -0.289 0.000 1.202 207 W HN 0.394 nan 8.180 nan 0.000 0.528 208 Y N 1.412 121.708 120.300 -0.007 0.000 2.393 208 Y HA 0.236 4.749 4.550 -0.061 0.000 0.341 208 Y C 0.132 176.013 175.900 -0.031 0.000 0.988 208 Y CA -1.310 56.760 58.100 -0.051 0.000 1.078 208 Y CB 1.837 40.276 38.460 -0.034 0.000 1.203 208 Y HN 0.306 nan 8.280 nan 0.000 0.453 209 Q N 3.284 123.143 119.800 0.099 0.000 2.360 209 Q HA 0.250 4.553 4.340 -0.062 0.000 0.254 209 Q C -0.196 175.933 176.000 0.215 0.000 0.975 209 Q CA -0.539 55.333 55.803 0.115 0.000 0.912 209 Q CB 0.760 29.523 28.738 0.042 0.000 1.212 209 Q HN 0.765 nan 8.270 nan 0.000 0.452 210 M N 2.027 121.791 119.600 0.274 0.000 2.486 210 M HA 0.290 4.732 4.480 -0.062 0.000 0.264 210 M C 0.713 177.217 176.300 0.340 0.000 1.125 210 M CA 0.567 56.004 55.300 0.229 0.000 1.144 210 M CB 0.058 32.727 32.600 0.115 0.000 1.353 210 M HN 0.579 nan 8.290 nan 0.000 0.466 211 G N 0.216 109.288 108.800 0.453 0.000 2.642 211 G HA2 0.743 4.666 3.960 -0.062 0.000 0.293 211 G HA3 0.743 4.666 3.960 -0.062 0.000 0.293 211 G C -1.358 173.751 174.900 0.348 0.000 1.341 211 G CA -0.573 44.768 45.100 0.402 0.000 0.916 211 G HN 0.130 nan 8.290 nan 0.000 0.474 212 I N 0.614 121.359 120.570 0.291 0.000 2.465 212 I HA 0.254 4.387 4.170 -0.062 0.000 0.291 212 I C 0.000 176.281 176.117 0.273 0.000 1.014 212 I CA -1.108 60.358 61.300 0.277 0.000 1.093 212 I CB 2.361 40.483 38.000 0.203 0.000 1.267 212 I HN 0.105 nan 8.210 nan 0.000 0.431 213 V N 5.041 125.123 119.914 0.279 0.000 2.458 213 V HA -0.039 4.043 4.120 -0.062 0.000 0.287 213 V C 0.874 177.026 176.094 0.097 0.000 1.009 213 V CA 0.719 63.079 62.300 0.100 0.000 1.091 213 V CB 0.595 32.510 31.823 0.153 0.000 0.960 213 V HN 0.978 nan 8.190 nan 0.000 0.476 214 S N 5.142 120.813 115.700 -0.050 0.000 2.877 214 S HA 0.331 4.764 4.470 -0.062 0.000 0.230 214 S C 0.023 174.747 174.600 0.206 0.000 0.999 214 S CA -0.010 58.314 58.200 0.207 0.000 0.866 214 S CB 0.504 63.826 63.200 0.204 0.000 0.819 214 S HN 0.872 nan 8.310 nan 0.000 0.607 215 W N -0.259 120.973 121.300 -0.113 0.000 2.959 215 W HA 0.660 5.283 4.660 -0.063 0.000 0.358 215 W C -0.534 175.959 176.519 -0.043 0.000 1.228 215 W CA -0.648 56.625 57.345 -0.121 0.000 1.183 215 W CB 0.345 29.711 29.460 -0.156 0.000 1.467 215 W HN 0.472 nan 8.180 nan 0.000 0.578 216 G N 0.469 109.423 108.800 0.256 0.000 2.576 216 G HA2 0.526 4.449 3.960 -0.062 0.000 0.290 216 G HA3 0.526 4.449 3.960 -0.062 0.000 0.290 216 G C -2.047 172.997 174.900 0.239 0.000 1.442 216 G CA -0.848 44.350 45.100 0.163 0.000 0.792 216 G HN 0.475 nan 8.290 nan 0.000 0.491 220 c N 0.692 119.314 118.600 0.037 0.000 3.290 220 c HA 0.816 5.348 4.570 -0.062 0.000 0.206 220 c C 0.285 174.391 174.090 0.027 0.000 1.639 220 c CA -0.549 55.802 56.329 0.036 0.000 1.408 220 c CB -1.534 41.002 42.510 0.044 0.000 2.197 220 c HN 0.606 nan 8.230 nan 0.000 0.508 221 R N 0.107 120.594 120.500 -0.022 0.000 3.197 221 R HA 0.158 4.461 4.340 -0.062 0.000 0.261 221 R C -2.104 174.156 176.300 -0.067 0.000 1.015 221 R CA -0.740 55.343 56.100 -0.028 0.000 0.949 221 R CB 0.837 31.128 30.300 -0.014 0.000 1.256 221 R HN 0.185 nan 8.270 nan 0.000 0.514 222 D N 0.214 120.586 120.400 -0.047 0.000 2.414 222 D HA 0.294 4.897 4.640 -0.062 0.000 0.242 222 D C 1.350 177.597 176.300 -0.087 0.000 1.129 222 D CA 2.160 56.123 54.000 -0.062 0.000 0.885 222 D CB 0.892 41.679 40.800 -0.022 0.000 1.198 222 D HN 0.724 nan 8.370 nan 0.000 0.437 223 G N 1.334 110.048 108.800 -0.143 0.000 2.205 223 G HA2 -0.249 3.674 3.960 -0.062 0.000 0.261 223 G HA3 -0.249 3.674 3.960 -0.062 0.000 0.261 223 G C 0.342 175.114 174.900 -0.214 0.000 0.980 223 G CA 0.245 45.280 45.100 -0.108 0.000 0.632 223 G HN 0.413 nan 8.290 nan 0.000 0.533 224 K N -0.498 119.689 120.400 -0.355 0.000 2.221 224 K HA 0.781 5.064 4.320 -0.062 0.000 0.243 224 K C -0.906 175.304 176.600 -0.650 0.000 0.968 224 K CA -0.671 55.450 56.287 -0.276 0.000 0.846 224 K CB 1.550 34.014 32.500 -0.060 0.000 1.141 224 K HN 0.206 nan 8.250 nan 0.000 0.434 225 Y N -1.462 118.869 120.300 0.053 0.000 2.553 225 Y HA 0.405 4.918 4.550 -0.062 0.000 0.347 225 Y C 0.723 176.555 175.900 -0.113 0.000 1.019 225 Y CA -1.061 57.005 58.100 -0.055 0.000 1.032 225 Y CB 2.054 40.404 38.460 -0.183 0.000 1.284 225 Y HN 0.702 nan 8.280 nan 0.000 0.466 226 G N 1.327 110.125 108.800 -0.004 0.000 2.432 226 G HA2 0.442 4.364 3.960 -0.062 0.000 0.257 226 G HA3 0.442 4.364 3.960 -0.062 0.000 0.257 226 G C -1.414 173.143 174.900 -0.571 0.000 1.238 226 G CA -0.107 44.871 45.100 -0.203 0.000 0.838 226 G HN 0.329 nan 8.290 nan 0.000 0.547 227 F N 0.429 119.801 119.950 -0.965 0.000 2.450 227 F HA 0.559 5.048 4.527 -0.063 0.000 0.332 227 F C -0.416 174.663 175.800 -1.201 0.000 1.093 227 F CA -0.358 56.977 58.000 -1.108 0.000 1.003 227 F CB 2.043 39.905 39.000 -1.896 0.000 1.151 227 F HN 0.335 nan 8.300 nan 0.000 0.474 228 Y N 0.117 120.011 120.300 -0.676 0.000 2.442 228 Y HA 0.360 4.871 4.550 -0.063 0.000 0.344 228 Y C 0.150 175.773 175.900 -0.463 0.000 0.976 228 Y CA -1.376 56.307 58.100 -0.695 0.000 1.040 228 Y CB 1.687 39.323 38.460 -1.374 0.000 1.228 228 Y HN 0.414 nan 8.280 nan 0.000 0.451 229 T N 2.988 117.540 114.554 -0.003 0.000 2.867 229 T HA -0.073 4.240 4.350 -0.062 0.000 0.297 229 T C -0.164 174.668 174.700 0.221 0.000 0.989 229 T CA 0.121 62.298 62.100 0.129 0.000 1.159 229 T CB -0.222 68.742 68.868 0.158 0.000 0.928 229 T HN 0.451 nan 8.240 nan 0.000 0.538 230 H N 4.321 123.518 119.070 0.212 0.000 3.067 230 H HA 0.179 4.698 4.556 -0.062 0.000 0.265 230 H C 0.958 176.429 175.328 0.238 0.000 1.234 230 H CA -0.546 55.699 56.048 0.327 0.000 1.452 230 H CB 0.075 30.008 29.762 0.285 0.000 1.527 230 H HN 0.391 nan 8.280 nan 0.000 0.486 231 V N 6.054 126.217 119.914 0.416 0.000 2.343 231 V HA -0.267 3.815 4.120 -0.062 0.000 0.247 231 V C 2.201 178.496 176.094 0.335 0.000 1.051 231 V CA 1.791 64.288 62.300 0.327 0.000 1.036 231 V CB -0.851 31.143 31.823 0.284 0.000 0.654 231 V HN 0.628 nan 8.190 nan 0.000 0.451 232 F N 1.294 121.436 119.950 0.322 0.000 2.171 232 F HA -0.142 4.348 4.527 -0.063 0.000 0.300 232 F C 2.492 178.384 175.800 0.152 0.000 1.090 232 F CA 1.564 59.697 58.000 0.221 0.000 1.293 232 F CB -0.288 38.831 39.000 0.198 0.000 1.013 232 F HN -0.048 nan 8.300 nan 0.000 0.486 233 R N 0.406 120.850 120.500 -0.094 0.000 2.237 233 R HA -0.006 4.297 4.340 -0.062 0.000 0.219 233 R C 1.411 177.586 176.300 -0.208 0.000 1.080 233 R CA 0.890 56.789 56.100 -0.336 0.000 0.995 233 R CB -0.546 29.544 30.300 -0.350 0.000 0.875 233 R HN 0.393 nan 8.270 nan 0.000 0.462 234 L N -0.250 120.938 121.223 -0.058 0.000 2.857 234 L HA 0.178 4.481 4.340 -0.062 0.000 0.249 234 L C 1.755 178.704 176.870 0.132 0.000 1.172 234 L CA -0.156 54.721 54.840 0.062 0.000 0.980 234 L CB 0.300 42.418 42.059 0.097 0.000 1.299 234 L HN -0.149 nan 8.230 nan 0.000 0.535 235 K N 1.219 121.595 120.400 -0.040 0.000 2.103 235 K HA -0.188 4.095 4.320 -0.062 0.000 0.207 235 K C 1.834 178.432 176.600 -0.003 0.000 1.048 235 K CA 1.589 57.865 56.287 -0.019 0.000 0.930 235 K CB 0.167 32.596 32.500 -0.119 0.000 0.716 235 K HN 0.167 nan 8.250 nan 0.000 0.444 236 K N -1.004 119.386 120.400 -0.018 0.000 2.057 236 K HA -0.167 4.116 4.320 -0.062 0.000 0.207 236 K C 1.845 178.482 176.600 0.062 0.000 1.049 236 K CA 1.664 57.956 56.287 0.008 0.000 0.931 236 K CB -0.456 32.051 32.500 0.012 0.000 0.714 236 K HN 0.311 nan 8.250 nan 0.000 0.440 237 W N 1.871 123.164 121.300 -0.011 0.000 2.358 237 W HA -0.095 4.527 4.660 -0.063 0.000 0.303 237 W C 1.480 177.967 176.519 -0.053 0.000 1.208 237 W CA 1.274 58.611 57.345 -0.014 0.000 1.274 237 W CB -0.132 29.377 29.460 0.082 0.000 1.138 237 W HN -0.081 nan 8.180 nan 0.000 0.515 238 I N 0.493 121.015 120.570 -0.081 0.000 2.163 238 I HA -0.367 3.766 4.170 -0.062 0.000 0.243 238 I C 2.585 178.424 176.117 -0.463 0.000 1.085 238 I CA 1.381 62.459 61.300 -0.371 0.000 1.347 238 I CB -0.730 37.226 38.000 -0.074 0.000 1.044 238 I HN 0.066 nan 8.210 nan 0.000 0.408 239 Q N 0.842 120.476 119.800 -0.277 0.000 2.172 239 Q HA -0.152 4.151 4.340 -0.062 0.000 0.200 239 Q C 2.556 178.368 176.000 -0.313 0.000 0.964 239 Q CA 1.836 57.482 55.803 -0.262 0.000 0.855 239 Q CB -0.286 28.368 28.738 -0.140 0.000 0.918 239 Q HN 0.600 nan 8.270 nan 0.000 0.444 240 K N 0.425 120.637 120.400 -0.312 0.000 2.057 240 K HA -0.074 4.209 4.320 -0.062 0.000 0.207 240 K C 2.169 178.506 176.600 -0.438 0.000 1.049 240 K CA 1.538 57.640 56.287 -0.309 0.000 0.931 240 K CB -1.175 31.193 32.500 -0.220 0.000 0.714 240 K HN 0.109 nan 8.250 nan 0.000 0.440 241 V N 0.768 120.287 119.914 -0.658 0.000 2.343 241 V HA -0.178 3.905 4.120 -0.062 0.000 0.247 241 V C 2.453 178.173 176.094 -0.624 0.000 1.051 241 V CA 1.881 63.778 62.300 -0.672 0.000 1.036 241 V CB -0.313 30.849 31.823 -1.102 0.000 0.654 241 V HN 0.533 nan 8.190 nan 0.000 0.451 242 I N -0.391 119.734 120.570 -0.741 0.000 2.480 242 I HA -0.118 4.015 4.170 -0.062 0.000 0.251 242 I C 2.134 178.042 176.117 -0.349 0.000 1.124 242 I CA 0.997 61.848 61.300 -0.747 0.000 1.444 242 I CB -0.286 37.185 38.000 -0.882 0.000 1.098 242 I HN 0.252 nan 8.210 nan 0.000 0.428 243 D N 0.614 120.826 120.400 -0.314 0.000 2.144 243 D HA -0.177 4.426 4.640 -0.062 0.000 0.199 243 D C 1.354 177.513 176.300 -0.234 0.000 0.984 243 D CA 0.840 54.711 54.000 -0.215 0.000 0.834 243 D CB -0.127 40.558 40.800 -0.193 0.000 0.955 243 D HN 0.388 nan 8.370 nan 0.000 0.465 255 F N 0.000 119.920 119.950 -0.050 0.000 2.286 255 F HA 0.000 4.490 4.527 -0.062 0.000 0.279 255 F CA 0.000 58.069 58.000 0.116 0.000 1.383 255 F CB 0.000 39.074 39.000 0.124 0.000 1.145 255 F HN 0.000 nan 8.300 nan 0.000 0.574