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 1z6y_1_B DATA FIRST_RESID 3 DATA SEQUENCE ILFTRIWRLF NHQEHKVIIV GLDNAGKTTI LYQFSMNEVV HTSPTIGSNV DATA SEQUENCE EEIVINNTRF LMWDIGGQES LRSXXXXYYT NTEFVIVVVD STDRERISVT DATA SEQUENCE REELYKMLAH EDLRKAGLLI FANKQDVKEC MTVAEISQFL KLTSIKDHQW DATA SEQUENCE HIQACCALTG EGLCQGLEWM MSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.188 176.117 0.119 0.000 1.063 3 I CA 0.000 61.364 61.300 0.106 0.000 1.566 3 I CB 0.000 38.045 38.000 0.074 0.000 1.214 4 L N 0.824 122.119 121.223 0.121 0.000 2.141 4 L HA -0.073 4.267 4.340 0.001 0.000 0.209 4 L C 2.563 179.521 176.870 0.146 0.000 1.094 4 L CA 2.181 57.088 54.840 0.113 0.000 0.763 4 L CB -0.197 41.924 42.059 0.103 0.000 0.908 4 L HN 0.536 nan 8.230 nan 0.000 0.437 5 F N 0.818 120.808 119.950 0.067 0.000 2.102 5 F HA -0.236 4.291 4.527 0.001 0.000 0.298 5 F C 2.363 178.243 175.800 0.133 0.000 1.105 5 F CA 2.187 60.240 58.000 0.089 0.000 1.239 5 F CB -0.472 38.563 39.000 0.058 0.000 0.991 5 F HN -0.016 nan 8.300 nan 0.000 0.474 6 T N 1.223 115.890 114.554 0.190 0.000 2.665 6 T HA -0.205 4.145 4.350 0.001 0.000 0.268 6 T C 2.033 176.777 174.700 0.074 0.000 1.035 6 T CA 1.588 63.770 62.100 0.137 0.000 1.151 6 T CB -0.242 68.725 68.868 0.165 0.000 0.862 6 T HN 0.142 nan 8.240 nan 0.000 0.438 7 R N 0.581 121.113 120.500 0.054 0.000 2.090 7 R HA 0.219 4.559 4.340 0.001 0.000 0.228 7 R C 2.410 178.711 176.300 0.002 0.000 1.110 7 R CA 0.659 56.778 56.100 0.032 0.000 0.973 7 R CB -0.998 29.322 30.300 0.032 0.000 0.869 7 R HN 0.453 nan 8.270 nan 0.000 0.440 8 I N -0.202 120.356 120.570 -0.020 0.000 2.500 8 I HA -0.182 3.988 4.170 0.001 0.000 0.252 8 I C 2.106 178.194 176.117 -0.048 0.000 1.142 8 I CA 0.814 62.092 61.300 -0.038 0.000 1.451 8 I CB -0.125 37.852 38.000 -0.039 0.000 1.093 8 I HN 0.258 nan 8.210 nan 0.000 0.430 9 W N 2.578 123.674 121.300 -0.341 0.000 2.355 9 W HA -0.309 4.351 4.660 0.000 0.000 0.309 9 W C 2.587 179.061 176.519 -0.076 0.000 1.206 9 W CA 1.829 58.978 57.345 -0.328 0.000 1.284 9 W CB -0.196 28.934 29.460 -0.550 0.000 1.145 9 W HN 0.190 nan 8.180 nan 0.000 0.502 10 R N 0.708 121.176 120.500 -0.053 0.000 2.096 10 R HA -0.169 4.171 4.340 0.001 0.000 0.235 10 R C 2.356 178.599 176.300 -0.094 0.000 1.127 10 R CA 1.850 57.898 56.100 -0.086 0.000 0.968 10 R CB -1.256 29.051 30.300 0.011 0.000 0.861 10 R HN 0.277 nan 8.270 nan 0.000 0.440 11 L N -0.141 121.044 121.223 -0.064 0.000 2.027 11 L HA -0.085 4.255 4.340 0.001 0.000 0.206 11 L C 2.260 179.103 176.870 -0.045 0.000 1.074 11 L CA 1.584 56.392 54.840 -0.053 0.000 0.745 11 L CB -0.435 41.597 42.059 -0.046 0.000 0.898 11 L HN 0.282 nan 8.230 nan 0.000 0.433 12 F N 1.394 121.197 119.950 -0.245 0.000 2.115 12 F HA -0.292 4.235 4.527 0.001 0.000 0.300 12 F C 1.509 177.151 175.800 -0.264 0.000 1.092 12 F CA 1.910 59.715 58.000 -0.324 0.000 1.245 12 F CB -0.254 38.440 39.000 -0.511 0.000 0.995 12 F HN 0.152 nan 8.300 nan 0.000 0.481 13 N N -0.969 117.525 118.700 -0.344 0.000 2.410 13 N HA -0.020 4.720 4.740 0.001 0.000 0.231 13 N C 0.870 176.285 175.510 -0.158 0.000 1.172 13 N CA 0.071 52.926 53.050 -0.325 0.000 0.849 13 N CB -0.272 37.952 38.487 -0.438 0.000 1.116 13 N HN 0.360 nan 8.380 nan 0.000 0.485 14 H N 0.014 118.963 119.070 -0.202 0.000 2.512 14 H HA 0.137 4.694 4.556 0.001 0.000 0.279 14 H C -0.318 174.905 175.328 -0.174 0.000 0.999 14 H CA 0.939 56.895 56.048 -0.152 0.000 1.283 14 H CB 0.404 30.092 29.762 -0.123 0.000 1.421 14 H HN 0.184 nan 8.280 nan 0.000 0.554 15 Q N 0.243 119.877 119.800 -0.276 0.000 2.413 15 Q HA 0.237 4.577 4.340 0.001 0.000 0.276 15 Q C -0.836 174.893 176.000 -0.452 0.000 1.099 15 Q CA -0.943 54.619 55.803 -0.401 0.000 0.814 15 Q CB 1.967 30.443 28.738 -0.437 0.000 1.379 15 Q HN 0.486 nan 8.270 nan 0.000 0.436 16 E N 0.756 120.711 120.200 -0.408 0.000 2.373 16 E HA 0.359 4.710 4.350 0.001 0.000 0.263 16 E C -0.938 175.350 176.600 -0.520 0.000 1.073 16 E CA -0.388 55.821 56.400 -0.317 0.000 0.894 16 E CB 0.629 30.216 29.700 -0.189 0.000 1.008 16 E HN 0.592 nan 8.360 nan 0.000 0.420 17 H N 0.218 119.160 119.070 -0.213 0.000 2.717 17 H HA 0.330 4.887 4.556 0.001 0.000 0.366 17 H C -0.855 174.432 175.328 -0.068 0.000 1.132 17 H CA -1.043 54.917 56.048 -0.147 0.000 1.180 17 H CB 1.703 31.367 29.762 -0.163 0.000 1.678 17 H HN 0.270 nan 8.280 nan 0.000 0.537 18 K N 2.846 123.296 120.400 0.084 0.000 2.263 18 K HA 0.408 4.729 4.320 0.001 0.000 0.272 18 K C -1.322 175.340 176.600 0.103 0.000 1.033 18 K CA -0.480 55.846 56.287 0.064 0.000 0.884 18 K CB 0.702 33.232 32.500 0.050 0.000 1.107 18 K HN 0.426 nan 8.250 nan 0.000 0.460 19 V N 6.306 126.241 119.914 0.035 0.000 2.588 19 V HA 0.483 4.603 4.120 0.001 0.000 0.304 19 V C 0.102 176.281 176.094 0.142 0.000 1.042 19 V CA -0.910 61.428 62.300 0.064 0.000 0.877 19 V CB 1.948 33.665 31.823 -0.177 0.000 0.996 19 V HN 0.623 nan 8.190 nan 0.000 0.425 20 I N 5.110 125.773 120.570 0.154 0.000 2.359 20 I HA 0.528 4.698 4.170 0.001 0.000 0.294 20 I C -0.497 175.639 176.117 0.031 0.000 0.987 20 I CA -0.410 60.928 61.300 0.063 0.000 1.225 20 I CB 1.724 39.728 38.000 0.008 0.000 1.366 20 I HN 0.539 nan 8.210 nan 0.000 0.466 21 I N 8.392 128.931 120.570 -0.052 0.000 2.493 21 I HA 0.408 4.578 4.170 0.001 0.000 0.279 21 I C -0.842 175.106 176.117 -0.282 0.000 1.045 21 I CA -0.501 60.783 61.300 -0.026 0.000 1.106 21 I CB 0.884 38.991 38.000 0.179 0.000 1.216 21 I HN 0.362 nan 8.210 nan 0.000 0.459 22 V N 3.838 123.545 119.914 -0.346 0.000 3.019 22 V HA 1.131 5.251 4.120 0.001 0.000 0.317 22 V C -0.034 175.946 176.094 -0.190 0.000 1.094 22 V CA -0.144 61.886 62.300 -0.450 0.000 1.000 22 V CB 1.347 32.809 31.823 -0.602 0.000 1.060 22 V HN 0.928 nan 8.190 nan 0.000 0.443 23 G N 0.941 109.663 108.800 -0.130 0.000 2.340 23 G HA2 0.383 4.344 3.960 0.001 0.000 0.300 23 G HA3 0.383 4.344 3.960 0.001 0.000 0.300 23 G C -1.329 173.566 174.900 -0.008 0.000 1.488 23 G CA -0.957 44.116 45.100 -0.046 0.000 0.878 23 G HN 1.012 nan 8.290 nan 0.000 0.618 24 L N 1.493 122.724 121.223 0.012 0.000 2.499 24 L HA 0.165 4.505 4.340 0.001 0.000 0.281 24 L C 0.959 177.838 176.870 0.015 0.000 1.234 24 L CA -0.407 54.449 54.840 0.027 0.000 0.839 24 L CB 0.262 42.334 42.059 0.023 0.000 1.104 24 L HN 0.758 nan 8.230 nan 0.000 0.500 25 D N 3.707 124.124 120.400 0.027 0.000 2.571 25 D HA -0.183 4.457 4.640 0.001 0.000 0.231 25 D C 0.759 177.057 176.300 -0.003 0.000 1.133 25 D CA 0.498 54.508 54.000 0.017 0.000 0.862 25 D CB 0.047 40.861 40.800 0.024 0.000 1.179 25 D HN 0.837 nan 8.370 nan 0.000 0.474 26 N N 0.533 119.225 118.700 -0.015 0.000 2.708 26 N HA -0.337 4.403 4.740 0.001 0.000 0.251 26 N C 0.720 176.205 175.510 -0.042 0.000 1.123 26 N CA 1.102 54.133 53.050 -0.032 0.000 0.739 26 N CB -1.552 36.916 38.487 -0.031 0.000 1.113 26 N HN 0.561 nan 8.380 nan 0.000 0.561 27 A N -0.047 122.750 122.820 -0.039 0.000 1.972 27 A HA 0.358 4.679 4.320 0.001 0.000 0.219 27 A C 1.974 179.516 177.584 -0.069 0.000 1.169 27 A CA 2.435 54.445 52.037 -0.045 0.000 0.635 27 A CB -0.685 18.296 19.000 -0.033 0.000 0.810 27 A HN 1.803 nan 8.150 nan 0.000 0.446 28 G N -1.803 106.947 108.800 -0.084 0.000 2.276 28 G HA2 -0.123 3.837 3.960 0.001 0.000 0.177 28 G HA3 -0.123 3.837 3.960 0.001 0.000 0.177 28 G C 0.740 175.552 174.900 -0.147 0.000 1.017 28 G CA 0.451 45.477 45.100 -0.124 0.000 0.750 28 G HN 0.393 nan 8.290 nan 0.000 0.506 29 K N 0.057 120.391 120.400 -0.109 0.000 1.991 29 K HA -0.089 4.231 4.320 0.001 0.000 0.212 29 K C 2.492 179.005 176.600 -0.144 0.000 1.049 29 K CA 2.032 58.252 56.287 -0.112 0.000 0.932 29 K CB -0.409 32.049 32.500 -0.070 0.000 0.717 29 K HN 0.239 nan 8.250 nan 0.000 0.441 30 T N 0.971 115.460 114.554 -0.108 0.000 2.788 30 T HA -0.116 4.235 4.350 0.001 0.000 0.268 30 T C 1.943 176.573 174.700 -0.117 0.000 1.044 30 T CA 1.852 63.894 62.100 -0.096 0.000 1.139 30 T CB -0.400 68.431 68.868 -0.061 0.000 0.867 30 T HN 0.334 nan 8.240 nan 0.000 0.454 31 T N 2.173 116.642 114.554 -0.143 0.000 2.788 31 T HA 0.035 4.385 4.350 0.001 0.000 0.268 31 T C 1.971 176.539 174.700 -0.222 0.000 1.044 31 T CA 0.858 62.865 62.100 -0.155 0.000 1.139 31 T CB -0.366 68.397 68.868 -0.174 0.000 0.867 31 T HN 0.349 nan 8.240 nan 0.000 0.454 32 I N 0.819 121.184 120.570 -0.341 0.000 2.202 32 I HA -0.103 4.068 4.170 0.001 0.000 0.242 32 I C 2.238 177.895 176.117 -0.768 0.000 1.091 32 I CA 1.215 62.160 61.300 -0.591 0.000 1.368 32 I CB -0.417 37.205 38.000 -0.630 0.000 1.058 32 I HN 0.192 nan 8.210 nan 0.000 0.410 33 L N -0.575 120.320 121.223 -0.548 0.000 2.265 33 L HA -0.238 4.102 4.340 0.001 0.000 0.215 33 L C 2.619 179.316 176.870 -0.289 0.000 1.117 33 L CA 1.119 55.675 54.840 -0.473 0.000 0.782 33 L CB -0.712 41.130 42.059 -0.361 0.000 0.914 33 L HN 0.286 nan 8.230 nan 0.000 0.441 34 Y N 1.198 121.319 120.300 -0.299 0.000 2.145 34 Y HA -0.267 4.283 4.550 0.001 0.000 0.286 34 Y C 2.804 178.568 175.900 -0.226 0.000 1.145 34 Y CA 1.541 59.511 58.100 -0.215 0.000 1.148 34 Y CB -0.076 38.267 38.460 -0.195 0.000 0.981 34 Y HN 0.170 nan 8.280 nan 0.000 0.507 35 Q N -0.356 119.244 119.800 -0.332 0.000 2.124 35 Q HA -0.205 4.135 4.340 0.001 0.000 0.202 35 Q C 2.381 178.193 176.000 -0.314 0.000 0.977 35 Q CA 1.787 57.350 55.803 -0.401 0.000 0.850 35 Q CB -0.970 27.473 28.738 -0.493 0.000 0.901 35 Q HN 0.619 nan 8.270 nan 0.000 0.429 36 F N 1.322 121.019 119.950 -0.421 0.000 2.216 36 F HA -0.175 4.352 4.527 0.001 0.000 0.300 36 F C 2.596 178.082 175.800 -0.524 0.000 1.085 36 F CA 0.812 58.475 58.000 -0.561 0.000 1.326 36 F CB -0.036 38.555 39.000 -0.682 0.000 1.027 36 F HN 0.159 nan 8.300 nan 0.000 0.497 37 S N -0.231 115.341 115.700 -0.214 0.000 2.522 37 S HA -0.021 4.449 4.470 0.001 0.000 0.227 37 S C 0.869 175.343 174.600 -0.210 0.000 0.986 37 S CA -0.095 57.994 58.200 -0.184 0.000 0.929 37 S CB -0.420 62.654 63.200 -0.211 0.000 0.769 37 S HN 0.056 nan 8.310 nan 0.000 0.529 38 M N 3.093 122.529 119.600 -0.273 0.000 2.290 38 M HA 0.066 4.546 4.480 0.001 0.000 0.356 38 M C 0.084 176.342 176.300 -0.070 0.000 1.448 38 M CA 0.605 55.775 55.300 -0.216 0.000 0.993 38 M CB -0.915 31.582 32.600 -0.172 0.000 1.934 38 M HN 0.318 nan 8.290 nan 0.000 0.461 39 N N 1.614 120.285 118.700 -0.049 0.000 2.740 39 N HA -0.162 4.579 4.740 0.001 0.000 0.248 39 N C -0.672 174.869 175.510 0.051 0.000 1.062 39 N CA 0.885 53.942 53.050 0.011 0.000 0.704 39 N CB -0.689 37.816 38.487 0.031 0.000 0.968 39 N HN 0.603 nan 8.380 nan 0.000 0.547 40 E N -0.679 119.548 120.200 0.045 0.000 2.416 40 E HA 0.438 4.789 4.350 0.001 0.000 0.273 40 E C 0.007 176.654 176.600 0.078 0.000 0.935 40 E CA -0.843 55.621 56.400 0.107 0.000 0.784 40 E CB 2.171 31.978 29.700 0.178 0.000 1.301 40 E HN 0.041 nan 8.360 nan 0.000 0.454 41 V N -0.588 119.394 119.914 0.114 0.000 2.470 41 V HA 0.464 4.584 4.120 0.001 0.000 0.276 41 V C -0.019 176.126 176.094 0.085 0.000 1.040 41 V CA -0.462 61.889 62.300 0.085 0.000 1.008 41 V CB 0.564 32.477 31.823 0.149 0.000 0.990 41 V HN 0.279 nan 8.190 nan 0.000 0.477 42 V N 6.129 126.004 119.914 -0.066 0.000 2.487 42 V HA 0.585 4.705 4.120 0.001 0.000 0.298 42 V C -0.443 175.469 176.094 -0.304 0.000 1.028 42 V CA -0.387 61.880 62.300 -0.056 0.000 0.860 42 V CB 1.499 33.306 31.823 -0.027 0.000 0.991 42 V HN 1.014 nan 8.190 nan 0.000 0.427 43 H N 2.462 121.602 119.070 0.117 0.000 2.759 43 H HA 0.615 5.172 4.556 0.001 0.000 0.354 43 H C -0.343 175.056 175.328 0.118 0.000 1.074 43 H CA -0.378 55.733 56.048 0.105 0.000 1.226 43 H CB 2.588 32.410 29.762 0.100 0.000 1.648 43 H HN 0.778 nan 8.280 nan 0.000 0.529 44 T N -0.367 114.305 114.554 0.198 0.000 2.926 44 T HA 0.674 5.025 4.350 0.001 0.000 0.289 44 T C -0.207 174.581 174.700 0.148 0.000 1.054 44 T CA -1.185 61.013 62.100 0.164 0.000 1.015 44 T CB 2.441 71.382 68.868 0.120 0.000 1.167 44 T HN 0.460 nan 8.240 nan 0.000 0.526 45 S N 1.703 117.483 115.700 0.134 0.000 2.602 45 S HA 0.507 4.977 4.470 0.001 0.000 0.301 45 S C -3.086 171.579 174.600 0.108 0.000 1.091 45 S CA -0.934 57.334 58.200 0.112 0.000 0.895 45 S CB 1.443 64.708 63.200 0.108 0.000 1.090 45 S HN 0.753 nan 8.310 nan 0.000 0.449 46 P HA 0.365 nan 4.420 nan 0.000 0.273 46 P C -0.509 176.837 177.300 0.077 0.000 1.250 46 P CA -0.137 63.014 63.100 0.086 0.000 0.793 46 P CB 0.413 32.153 31.700 0.067 0.000 1.011 47 T N 0.246 114.842 114.554 0.070 0.000 2.950 47 T HA 0.546 4.896 4.350 0.001 0.000 0.288 47 T C 0.259 174.976 174.700 0.028 0.000 1.035 47 T CA -0.414 61.718 62.100 0.053 0.000 1.028 47 T CB 0.434 69.338 68.868 0.060 0.000 1.109 47 T HN 0.266 nan 8.240 nan 0.000 0.514 48 I N -0.156 120.423 120.570 0.016 0.000 2.474 48 I HA 0.592 4.762 4.170 0.001 0.000 0.287 48 I C 1.341 177.447 176.117 -0.018 0.000 1.048 48 I CA -0.254 61.046 61.300 0.000 0.000 1.383 48 I CB -0.390 37.609 38.000 -0.002 0.000 1.412 48 I HN 0.847 nan 8.210 nan 0.000 0.531 49 G N 3.405 112.191 108.800 -0.023 0.000 2.168 49 G HA2 -0.186 3.775 3.960 0.001 0.000 0.257 49 G HA3 -0.186 3.775 3.960 0.001 0.000 0.257 49 G C 0.208 175.073 174.900 -0.057 0.000 0.997 49 G CA 0.580 45.655 45.100 -0.041 0.000 0.708 49 G HN 1.339 nan 8.290 nan 0.000 0.520 50 S N -2.282 113.389 115.700 -0.048 0.000 2.752 50 S HA 0.648 5.119 4.470 0.001 0.000 0.284 50 S C -0.167 174.414 174.600 -0.033 0.000 1.189 50 S CA -0.377 57.779 58.200 -0.074 0.000 0.835 50 S CB 1.311 64.438 63.200 -0.123 0.000 1.192 50 S HN 0.066 nan 8.310 nan 0.000 0.506 51 N N -0.191 118.488 118.700 -0.037 0.000 2.328 51 N HA 0.350 5.090 4.740 0.001 0.000 0.247 51 N C -1.036 174.544 175.510 0.117 0.000 1.165 51 N CA -0.048 53.026 53.050 0.040 0.000 0.873 51 N CB 0.790 39.311 38.487 0.056 0.000 1.125 51 N HN 0.448 nan 8.380 nan 0.000 0.513 52 V N 0.794 120.766 119.914 0.096 0.000 2.432 52 V HA 0.171 4.291 4.120 0.001 0.000 0.271 52 V C 0.539 176.762 176.094 0.216 0.000 1.046 52 V CA -0.621 61.821 62.300 0.237 0.000 0.945 52 V CB 1.208 33.140 31.823 0.181 0.000 0.992 52 V HN 0.214 nan 8.190 nan 0.000 0.471 53 E N 3.536 123.887 120.200 0.251 0.000 2.227 53 E HA 0.289 4.640 4.350 0.001 0.000 0.282 53 E C -0.310 176.430 176.600 0.234 0.000 1.015 53 E CA -0.480 56.041 56.400 0.201 0.000 0.823 53 E CB 1.093 30.892 29.700 0.165 0.000 1.081 53 E HN 0.791 nan 8.360 nan 0.000 0.396 54 E N 4.384 124.708 120.200 0.207 0.000 2.200 54 E HA 0.266 4.616 4.350 0.001 0.000 0.283 54 E C -1.151 175.590 176.600 0.235 0.000 1.015 54 E CA -0.630 55.908 56.400 0.231 0.000 0.819 54 E CB 0.656 30.472 29.700 0.195 0.000 1.081 54 E HN 0.371 nan 8.360 nan 0.000 0.397 55 I N 5.004 125.752 120.570 0.296 0.000 2.411 55 I HA 0.165 4.335 4.170 0.001 0.000 0.284 55 I C -0.861 175.502 176.117 0.410 0.000 1.012 55 I CA -0.668 60.808 61.300 0.292 0.000 1.119 55 I CB 1.843 39.972 38.000 0.215 0.000 1.261 55 I HN 0.272 nan 8.210 nan 0.000 0.448 56 V N 7.392 127.517 119.914 0.351 0.000 2.350 56 V HA 0.413 4.533 4.120 0.001 0.000 0.276 56 V C 0.198 176.526 176.094 0.390 0.000 1.028 56 V CA -0.371 62.155 62.300 0.377 0.000 0.860 56 V CB 0.940 32.935 31.823 0.286 0.000 0.990 56 V HN 0.472 nan 8.190 nan 0.000 0.453 57 I N 5.077 125.946 120.570 0.499 0.000 2.412 57 I HA 0.355 4.525 4.170 0.001 0.000 0.279 57 I C 0.713 177.136 176.117 0.511 0.000 1.063 57 I CA -0.261 61.326 61.300 0.479 0.000 1.193 57 I CB 0.372 38.690 38.000 0.529 0.000 1.370 57 I HN 0.791 nan 8.210 nan 0.000 0.479 58 N N 6.002 124.914 118.700 0.354 0.000 2.648 58 N HA -0.261 4.480 4.740 0.001 0.000 0.265 58 N C 0.424 176.033 175.510 0.164 0.000 1.100 58 N CA 1.263 54.472 53.050 0.265 0.000 0.715 58 N CB -0.590 38.109 38.487 0.353 0.000 0.881 58 N HN 1.048 nan 8.380 nan 0.000 0.548 59 N N -2.192 116.585 118.700 0.128 0.000 2.886 59 N HA -0.181 4.559 4.740 0.001 0.000 0.204 59 N C -0.852 174.685 175.510 0.046 0.000 0.998 59 N CA 1.780 54.853 53.050 0.038 0.000 1.114 59 N CB -0.776 37.676 38.487 -0.059 0.000 0.964 59 N HN 0.458 nan 8.380 nan 0.000 0.581 60 T N 1.231 115.865 114.554 0.134 0.000 2.767 60 T HA 0.284 4.634 4.350 0.001 0.000 0.288 60 T C 0.098 174.903 174.700 0.175 0.000 0.963 60 T CA -0.278 61.892 62.100 0.117 0.000 1.019 60 T CB 1.896 70.855 68.868 0.151 0.000 0.923 60 T HN 0.155 nan 8.240 nan 0.000 0.468 61 R N 3.427 123.962 120.500 0.058 0.000 2.215 61 R HA 0.371 4.711 4.340 0.001 0.000 0.337 61 R C -1.280 175.057 176.300 0.060 0.000 1.010 61 R CA -0.488 55.696 56.100 0.140 0.000 0.871 61 R CB 0.071 30.439 30.300 0.113 0.000 1.134 61 R HN 0.419 nan 8.270 nan 0.000 0.477 62 F N 4.204 124.305 119.950 0.252 0.000 2.385 62 F HA 0.349 4.876 4.527 0.001 0.000 0.336 62 F C 0.063 175.994 175.800 0.219 0.000 1.100 62 F CA -0.803 57.343 58.000 0.244 0.000 1.116 62 F CB 1.179 40.331 39.000 0.252 0.000 1.166 62 F HN 0.148 nan 8.300 nan 0.000 0.511 63 L N 5.205 126.657 121.223 0.381 0.000 2.316 63 L HA 0.503 4.844 4.340 0.001 0.000 0.280 63 L C -0.315 176.732 176.870 0.296 0.000 1.006 63 L CA -0.526 54.542 54.840 0.380 0.000 0.836 63 L CB 1.028 43.358 42.059 0.451 0.000 1.221 63 L HN 0.755 nan 8.230 nan 0.000 0.418 64 M N 3.422 123.204 119.600 0.304 0.000 2.602 64 M HA 0.880 5.361 4.480 0.001 0.000 0.312 64 M C -1.502 174.997 176.300 0.331 0.000 1.181 64 M CA -0.338 55.041 55.300 0.130 0.000 0.910 64 M CB 2.904 35.554 32.600 0.083 0.000 1.723 64 M HN 0.458 nan 8.290 nan 0.000 0.459 65 W N 0.163 121.525 121.300 0.103 0.000 3.153 65 W HA 0.661 5.321 4.660 0.001 0.000 0.316 65 W C -2.290 174.272 176.519 0.071 0.000 1.255 65 W CA -0.789 56.606 57.345 0.082 0.000 1.192 65 W CB 0.185 29.696 29.460 0.086 0.000 1.400 65 W HN 0.586 nan 8.180 nan 0.000 0.568 66 D N 2.570 123.147 120.400 0.295 0.000 2.255 66 D HA 0.452 5.092 4.640 0.001 0.000 0.249 66 D C 0.431 176.898 176.300 0.278 0.000 1.078 66 D CA -0.200 53.910 54.000 0.183 0.000 0.896 66 D CB 1.251 42.130 40.800 0.133 0.000 1.194 66 D HN 0.574 nan 8.370 nan 0.000 0.429 67 I N -1.982 118.702 120.570 0.189 0.000 2.924 67 I HA 0.839 5.010 4.170 0.001 0.000 0.316 67 I C 0.690 176.890 176.117 0.137 0.000 1.014 67 I CA -0.567 60.859 61.300 0.209 0.000 1.106 67 I CB 1.438 39.545 38.000 0.179 0.000 1.311 67 I HN 0.525 nan 8.210 nan 0.000 0.502 68 G N 1.207 110.083 108.800 0.128 0.000 2.728 68 G HA2 0.338 4.299 3.960 0.001 0.000 0.294 68 G HA3 0.338 4.299 3.960 0.001 0.000 0.294 68 G C 0.260 175.211 174.900 0.085 0.000 1.342 68 G CA -0.256 44.900 45.100 0.094 0.000 0.866 68 G HN 2.372 nan 8.290 nan 0.000 0.534 69 G N -0.829 108.010 108.800 0.066 0.000 2.596 69 G HA2 -0.215 3.745 3.960 0.001 0.000 0.295 69 G HA3 -0.215 3.745 3.960 0.001 0.000 0.295 69 G C 1.235 176.169 174.900 0.056 0.000 1.240 69 G CA 1.492 46.625 45.100 0.055 0.000 0.985 69 G HN 1.889 nan 8.290 nan 0.000 0.555 70 Q N 0.147 119.977 119.800 0.050 0.000 2.435 70 Q HA -0.008 4.333 4.340 0.001 0.000 0.207 70 Q C 2.256 178.284 176.000 0.046 0.000 0.956 70 Q CA 1.348 57.176 55.803 0.042 0.000 0.917 70 Q CB -0.149 28.608 28.738 0.032 0.000 0.997 70 Q HN 0.671 nan 8.270 nan 0.000 0.497 71 E N 0.568 120.806 120.200 0.063 0.000 2.110 71 E HA -0.147 4.203 4.350 0.001 0.000 0.193 71 E C 1.444 178.091 176.600 0.079 0.000 0.988 71 E CA 1.496 57.938 56.400 0.070 0.000 0.804 71 E CB -0.013 29.762 29.700 0.125 0.000 0.745 71 E HN 0.412 nan 8.360 nan 0.000 0.458 72 S N -0.075 115.678 115.700 0.088 0.000 2.660 72 S HA 0.022 4.492 4.470 0.001 0.000 0.228 72 S C 1.518 176.162 174.600 0.074 0.000 0.966 72 S CA 0.184 58.439 58.200 0.092 0.000 0.940 72 S CB -0.170 63.084 63.200 0.090 0.000 0.773 72 S HN 0.285 nan 8.310 nan 0.000 0.535 73 L N -0.586 120.671 121.223 0.057 0.000 3.122 73 L HA 0.444 4.785 4.340 0.001 0.000 0.274 73 L C 1.477 178.368 176.870 0.034 0.000 1.222 73 L CA -0.225 54.642 54.840 0.045 0.000 1.028 73 L CB 0.273 42.353 42.059 0.036 0.000 1.386 73 L HN 0.137 nan 8.230 nan 0.000 0.578 74 R N -0.980 119.541 120.500 0.035 0.000 2.076 74 R HA 0.462 4.802 4.340 0.001 0.000 0.125 74 R C 0.445 176.763 176.300 0.029 0.000 1.907 74 R CA 0.131 56.239 56.100 0.014 0.000 1.623 74 R CB -0.040 30.250 30.300 -0.016 0.000 1.357 74 R HN 0.060 nan 8.270 nan 0.000 0.476 81 Y N 0.453 120.520 120.300 -0.388 0.000 2.165 81 Y HA -0.113 4.438 4.550 0.000 0.000 0.286 81 Y C 1.740 177.645 175.900 0.008 0.000 1.155 81 Y CA 1.715 59.693 58.100 -0.203 0.000 1.164 81 Y CB -1.427 36.825 38.460 -0.348 0.000 0.978 81 Y HN 0.477 nan 8.280 nan 0.000 0.513 82 T N 2.432 117.140 114.554 0.257 0.000 2.596 82 T HA -0.164 4.187 4.350 0.001 0.000 0.252 82 T C 0.864 175.641 174.700 0.128 0.000 1.033 82 T CA 1.176 63.388 62.100 0.185 0.000 1.215 82 T CB -0.515 68.460 68.868 0.180 0.000 1.011 82 T HN 0.617 nan 8.240 nan 0.000 0.498 83 N N 1.569 120.321 118.700 0.088 0.000 2.980 83 N HA -0.147 4.593 4.740 0.001 0.000 0.219 83 N C 0.096 175.624 175.510 0.030 0.000 0.883 83 N CA 1.365 54.441 53.050 0.043 0.000 1.018 83 N CB -1.681 36.827 38.487 0.035 0.000 1.041 83 N HN 0.646 nan 8.380 nan 0.000 0.592 84 T N 1.716 116.307 114.554 0.063 0.000 2.831 84 T HA 0.020 4.370 4.350 0.001 0.000 0.291 84 T C 1.484 176.167 174.700 -0.028 0.000 0.981 84 T CA 0.536 62.667 62.100 0.052 0.000 1.174 84 T CB 0.551 69.477 68.868 0.096 0.000 0.929 84 T HN 0.138 nan 8.240 nan 0.000 0.532 85 E N 2.536 122.689 120.200 -0.079 0.000 2.158 85 E HA 0.065 4.416 4.350 0.001 0.000 0.191 85 E C -0.305 175.909 176.600 -0.642 0.000 0.982 85 E CA 0.746 56.933 56.400 -0.355 0.000 0.823 85 E CB 0.268 29.776 29.700 -0.321 0.000 0.766 85 E HN 0.530 nan 8.360 nan 0.000 0.468 86 F N -0.120 119.897 119.950 0.111 0.000 2.578 86 F HA 0.348 4.875 4.527 0.001 0.000 0.311 86 F C -0.622 175.228 175.800 0.084 0.000 1.094 86 F CA -1.192 56.885 58.000 0.128 0.000 0.923 86 F CB 1.763 40.873 39.000 0.182 0.000 1.230 86 F HN -0.370 nan 8.300 nan 0.000 0.450 87 V N 4.371 124.427 119.914 0.237 0.000 2.357 87 V HA 0.433 4.554 4.120 0.001 0.000 0.284 87 V C -0.188 175.973 176.094 0.112 0.000 1.018 87 V CA -0.631 61.725 62.300 0.093 0.000 0.841 87 V CB 1.502 33.291 31.823 -0.057 0.000 0.991 87 V HN 0.545 nan 8.190 nan 0.000 0.437 88 I N 5.447 126.084 120.570 0.112 0.000 2.307 88 I HA 0.347 4.517 4.170 0.001 0.000 0.289 88 I C -0.314 175.827 176.117 0.039 0.000 1.021 88 I CA -0.527 60.843 61.300 0.117 0.000 1.224 88 I CB 1.593 39.749 38.000 0.260 0.000 1.376 88 I HN 0.276 nan 8.210 nan 0.000 0.470 89 V N 7.694 127.610 119.914 0.003 0.000 2.333 89 V HA 0.226 4.347 4.120 0.001 0.000 0.274 89 V C 0.204 176.317 176.094 0.033 0.000 1.028 89 V CA -0.645 61.641 62.300 -0.022 0.000 0.851 89 V CB 1.478 33.263 31.823 -0.064 0.000 1.000 89 V HN 0.379 nan 8.190 nan 0.000 0.456 90 V N 6.452 126.386 119.914 0.034 0.000 2.385 90 V HA 0.334 4.454 4.120 0.001 0.000 0.269 90 V C 0.105 176.210 176.094 0.018 0.000 1.043 90 V CA -0.402 61.932 62.300 0.058 0.000 0.906 90 V CB 1.437 33.269 31.823 0.016 0.000 0.995 90 V HN 0.598 nan 8.190 nan 0.000 0.467 91 V N 3.751 123.682 119.914 0.028 0.000 2.435 91 V HA 0.326 4.447 4.120 0.001 0.000 0.290 91 V C -0.031 176.055 176.094 -0.013 0.000 1.030 91 V CA -0.636 61.667 62.300 0.004 0.000 0.881 91 V CB 1.880 33.707 31.823 0.006 0.000 0.983 91 V HN 0.881 nan 8.190 nan 0.000 0.445 92 D N 3.082 123.465 120.400 -0.027 0.000 2.352 92 D HA 0.150 4.790 4.640 0.001 0.000 0.245 92 D C 1.130 177.402 176.300 -0.047 0.000 1.224 92 D CA 0.200 54.176 54.000 -0.041 0.000 0.879 92 D CB 1.475 42.250 40.800 -0.042 0.000 1.057 92 D HN 0.460 nan 8.370 nan 0.000 0.491 93 S N 1.815 117.488 115.700 -0.046 0.000 2.474 93 S HA -0.129 4.341 4.470 0.001 0.000 0.235 93 S C 1.864 176.426 174.600 -0.063 0.000 0.997 93 S CA 1.384 59.553 58.200 -0.052 0.000 0.949 93 S CB -0.052 63.124 63.200 -0.041 0.000 0.766 93 S HN 0.775 nan 8.310 nan 0.000 0.517 94 T N -1.497 113.021 114.554 -0.059 0.000 3.057 94 T HA 0.070 4.421 4.350 0.001 0.000 0.254 94 T C 0.525 175.186 174.700 -0.065 0.000 1.094 94 T CA 0.129 62.194 62.100 -0.059 0.000 1.088 94 T CB -0.087 68.750 68.868 -0.050 0.000 0.934 94 T HN 0.026 nan 8.240 nan 0.000 0.497 95 D N 2.478 122.838 120.400 -0.067 0.000 2.483 95 D HA 0.131 4.772 4.640 0.001 0.000 0.220 95 D C 1.490 177.730 176.300 -0.101 0.000 1.173 95 D CA -0.362 53.598 54.000 -0.067 0.000 0.964 95 D CB 0.496 41.266 40.800 -0.050 0.000 1.046 95 D HN 0.485 nan 8.370 nan 0.000 0.517 96 R N 2.067 122.498 120.500 -0.115 0.000 2.173 96 R HA 0.044 4.384 4.340 0.001 0.000 0.208 96 R C 1.228 177.437 176.300 -0.152 0.000 1.035 96 R CA 0.158 56.152 56.100 -0.176 0.000 1.004 96 R CB -0.066 30.133 30.300 -0.168 0.000 0.917 96 R HN 0.272 nan 8.270 nan 0.000 0.462 97 E N 1.455 121.603 120.200 -0.086 0.000 2.058 97 E HA -0.135 4.216 4.350 0.001 0.000 0.194 97 E C 1.660 178.241 176.600 -0.031 0.000 0.997 97 E CA 1.306 57.676 56.400 -0.050 0.000 0.801 97 E CB -0.027 29.655 29.700 -0.030 0.000 0.746 97 E HN 0.349 nan 8.360 nan 0.000 0.450 98 R N 0.149 120.630 120.500 -0.031 0.000 2.359 98 R HA 0.201 4.541 4.340 0.001 0.000 0.231 98 R C 1.984 178.294 176.300 0.016 0.000 0.913 98 R CA -0.170 55.932 56.100 0.003 0.000 1.075 98 R CB 0.172 30.477 30.300 0.008 0.000 1.087 98 R HN 0.202 nan 8.270 nan 0.000 0.515 99 I N 1.237 121.786 120.570 -0.035 0.000 2.676 99 I HA -0.238 3.933 4.170 0.001 0.000 0.259 99 I C 2.126 178.398 176.117 0.258 0.000 1.194 99 I CA 1.149 62.452 61.300 0.005 0.000 1.473 99 I CB 0.109 37.993 38.000 -0.194 0.000 1.096 99 I HN 0.156 nan 8.210 nan 0.000 0.443 100 S N -0.183 115.708 115.700 0.318 0.000 2.399 100 S HA -0.144 4.326 4.470 0.001 0.000 0.231 100 S C 1.891 176.614 174.600 0.205 0.000 1.022 100 S CA 1.308 59.747 58.200 0.398 0.000 0.983 100 S CB -0.939 62.468 63.200 0.345 0.000 0.803 100 S HN 0.311 nan 8.310 nan 0.000 0.480 101 V N 2.223 122.225 119.914 0.146 0.000 2.332 101 V HA -0.180 3.941 4.120 0.001 0.000 0.248 101 V C 2.909 179.072 176.094 0.115 0.000 1.055 101 V CA 2.356 64.722 62.300 0.110 0.000 1.038 101 V CB -1.538 30.335 31.823 0.083 0.000 0.651 101 V HN 0.619 nan 8.190 nan 0.000 0.450 102 T N -0.534 114.091 114.554 0.118 0.000 2.746 102 T HA -0.203 4.148 4.350 0.001 0.000 0.267 102 T C 2.083 176.852 174.700 0.116 0.000 1.039 102 T CA 1.499 63.659 62.100 0.101 0.000 1.142 102 T CB -0.265 68.651 68.868 0.081 0.000 0.866 102 T HN 0.329 nan 8.240 nan 0.000 0.444 103 R N 1.092 121.697 120.500 0.175 0.000 2.073 103 R HA -0.139 4.202 4.340 0.001 0.000 0.234 103 R C 2.427 178.855 176.300 0.213 0.000 1.134 103 R CA 1.977 58.186 56.100 0.181 0.000 0.952 103 R CB -0.364 30.006 30.300 0.117 0.000 0.850 103 R HN 0.546 nan 8.270 nan 0.000 0.433 104 E N 0.084 120.375 120.200 0.151 0.000 2.118 104 E HA -0.255 4.096 4.350 0.001 0.000 0.195 104 E C 1.744 178.437 176.600 0.155 0.000 0.992 104 E CA 1.802 58.287 56.400 0.142 0.000 0.804 104 E CB -0.015 29.744 29.700 0.099 0.000 0.741 104 E HN 0.281 nan 8.360 nan 0.000 0.458 105 E N 0.188 120.466 120.200 0.130 0.000 2.072 105 E HA -0.142 4.208 4.350 0.001 0.000 0.190 105 E C 1.970 178.614 176.600 0.073 0.000 0.982 105 E CA 0.785 57.260 56.400 0.124 0.000 0.803 105 E CB -0.301 29.476 29.700 0.129 0.000 0.755 105 E HN 0.333 nan 8.360 nan 0.000 0.453 106 L N -0.280 120.942 121.223 -0.001 0.000 2.079 106 L HA -0.167 4.173 4.340 0.001 0.000 0.210 106 L C 1.757 178.435 176.870 -0.319 0.000 1.081 106 L CA 1.771 56.500 54.840 -0.185 0.000 0.752 106 L CB -0.553 41.334 42.059 -0.287 0.000 0.896 106 L HN 0.215 nan 8.230 nan 0.000 0.433 107 Y N -0.138 120.154 120.300 -0.013 0.000 2.263 107 Y HA -0.098 4.453 4.550 0.001 0.000 0.292 107 Y C 2.463 178.382 175.900 0.032 0.000 1.130 107 Y CA 1.349 59.444 58.100 -0.008 0.000 1.179 107 Y CB -0.345 38.098 38.460 -0.028 0.000 0.998 107 Y HN 0.127 nan 8.280 nan 0.000 0.532 108 K N -0.425 120.080 120.400 0.176 0.000 2.280 108 K HA -0.148 4.172 4.320 0.001 0.000 0.202 108 K C 1.863 178.619 176.600 0.260 0.000 1.047 108 K CA 1.300 57.700 56.287 0.189 0.000 0.942 108 K CB -0.137 32.485 32.500 0.203 0.000 0.739 108 K HN 0.372 nan 8.250 nan 0.000 0.457 109 M N 0.089 119.780 119.600 0.151 0.000 2.216 109 M HA -0.062 4.419 4.480 0.001 0.000 0.264 109 M C 1.828 178.111 176.300 -0.030 0.000 1.080 109 M CA 1.334 56.669 55.300 0.058 0.000 1.153 109 M CB -0.077 32.447 32.600 -0.128 0.000 1.356 109 M HN 0.057 nan 8.290 nan 0.000 0.432 110 L N -0.092 121.079 121.223 -0.088 0.000 2.362 110 L HA -0.064 4.277 4.340 0.001 0.000 0.219 110 L C 2.667 179.592 176.870 0.091 0.000 1.134 110 L CA 0.410 55.208 54.840 -0.070 0.000 0.807 110 L CB -0.917 41.051 42.059 -0.152 0.000 0.927 110 L HN 0.271 nan 8.230 nan 0.000 0.447 111 A N -1.146 121.730 122.820 0.094 0.000 1.930 111 A HA -0.102 4.218 4.320 0.001 0.000 0.217 111 A C 1.052 178.647 177.584 0.018 0.000 1.175 111 A CA 0.641 52.705 52.037 0.045 0.000 0.627 111 A CB -0.576 18.411 19.000 -0.023 0.000 0.815 111 A HN 0.352 nan 8.150 nan 0.000 0.443 112 H N -0.343 118.817 119.070 0.150 0.000 2.815 112 H HA 0.074 4.631 4.556 0.001 0.000 0.350 112 H C 0.564 175.994 175.328 0.170 0.000 1.080 112 H CA 0.249 56.423 56.048 0.210 0.000 1.433 112 H CB 0.956 30.957 29.762 0.397 0.000 1.432 112 H HN 0.479 nan 8.280 nan 0.000 0.592 113 E N 1.650 122.011 120.200 0.267 0.000 2.442 113 E HA -0.093 4.258 4.350 0.001 0.000 0.195 113 E C 0.340 177.057 176.600 0.194 0.000 1.030 113 E CA 0.032 56.543 56.400 0.186 0.000 0.869 113 E CB 0.336 30.114 29.700 0.130 0.000 0.857 113 E HN 0.554 nan 8.360 nan 0.000 0.505 114 D N 0.408 120.968 120.400 0.267 0.000 2.309 114 D HA -0.103 4.537 4.640 0.001 0.000 0.212 114 D C 1.441 177.860 176.300 0.198 0.000 0.968 114 D CA 0.643 54.792 54.000 0.250 0.000 0.882 114 D CB 0.259 41.265 40.800 0.344 0.000 0.918 114 D HN 0.284 nan 8.370 nan 0.000 0.503 115 L N -0.137 121.184 121.223 0.163 0.000 2.640 115 L HA 0.191 4.532 4.340 0.001 0.000 0.230 115 L C 2.155 179.141 176.870 0.192 0.000 1.123 115 L CA -0.180 54.700 54.840 0.067 0.000 0.900 115 L CB 0.226 42.195 42.059 -0.151 0.000 1.146 115 L HN -0.161 nan 8.230 nan 0.000 0.484 116 R N 1.388 122.010 120.500 0.203 0.000 2.174 116 R HA -0.233 4.108 4.340 0.001 0.000 0.253 116 R C 1.158 177.545 176.300 0.144 0.000 1.165 116 R CA 1.763 57.970 56.100 0.178 0.000 0.984 116 R CB 0.163 30.502 30.300 0.065 0.000 0.873 116 R HN 0.245 nan 8.270 nan 0.000 0.456 117 K N -1.114 119.362 120.400 0.127 0.000 2.358 117 K HA 0.287 4.608 4.320 0.001 0.000 0.200 117 K C 0.027 176.659 176.600 0.053 0.000 1.030 117 K CA 0.433 56.759 56.287 0.064 0.000 1.097 117 K CB 0.933 33.435 32.500 0.003 0.000 0.862 117 K HN 0.099 nan 8.250 nan 0.000 0.534 118 A N 1.449 124.322 122.820 0.090 0.000 2.450 118 A HA 0.558 4.878 4.320 0.001 0.000 0.255 118 A C 0.697 178.335 177.584 0.090 0.000 1.096 118 A CA -0.067 51.958 52.037 -0.019 0.000 0.778 118 A CB -0.069 18.898 19.000 -0.055 0.000 1.031 118 A HN 0.310 nan 8.150 nan 0.000 0.494 119 G N 0.160 108.997 108.800 0.062 0.000 2.572 119 G HA2 0.482 4.442 3.960 0.001 0.000 0.261 119 G HA3 0.482 4.442 3.960 0.001 0.000 0.261 119 G C -0.672 174.518 174.900 0.483 0.000 1.197 119 G CA -0.338 45.016 45.100 0.423 0.000 0.870 119 G HN 0.939 nan 8.290 nan 0.000 0.548 120 L N 1.075 122.605 121.223 0.512 0.000 2.343 120 L HA 0.594 4.935 4.340 0.001 0.000 0.278 120 L C -1.021 175.915 176.870 0.110 0.000 0.996 120 L CA -0.949 54.040 54.840 0.249 0.000 0.831 120 L CB 1.728 43.840 42.059 0.088 0.000 1.232 120 L HN 0.362 nan 8.230 nan 0.000 0.413 121 L N 6.780 128.038 121.223 0.059 0.000 2.301 121 L HA 0.591 4.931 4.340 0.001 0.000 0.278 121 L C -1.032 175.715 176.870 -0.204 0.000 1.022 121 L CA -0.135 54.604 54.840 -0.168 0.000 0.854 121 L CB 0.744 42.734 42.059 -0.115 0.000 1.226 121 L HN 0.501 nan 8.230 nan 0.000 0.429 122 I N 5.681 126.113 120.570 -0.229 0.000 2.352 122 I HA 0.251 4.422 4.170 0.001 0.000 0.290 122 I C -0.443 175.553 176.117 -0.201 0.000 1.036 122 I CA 0.182 61.387 61.300 -0.158 0.000 1.336 122 I CB 0.392 38.324 38.000 -0.114 0.000 1.407 122 I HN 0.340 nan 8.210 nan 0.000 0.497 123 F N 5.337 125.259 119.950 -0.047 0.000 2.350 123 F HA 0.530 5.058 4.527 0.001 0.000 0.365 123 F C 0.687 176.450 175.800 -0.061 0.000 1.122 123 F CA -1.051 56.919 58.000 -0.050 0.000 1.139 123 F CB 0.966 39.943 39.000 -0.039 0.000 1.220 123 F HN 0.533 nan 8.300 nan 0.000 0.499 124 A N 4.313 127.222 122.820 0.149 0.000 2.671 124 A HA 0.246 4.566 4.320 0.001 0.000 0.306 124 A C 0.304 177.912 177.584 0.040 0.000 1.473 124 A CA -0.320 51.752 52.037 0.058 0.000 1.155 124 A CB -0.739 18.272 19.000 0.018 0.000 1.123 124 A HN 0.687 nan 8.150 nan 0.000 0.545 125 N N 1.380 120.085 118.700 0.009 0.000 2.463 125 N HA 0.275 5.015 4.740 0.001 0.000 0.270 125 N C 0.113 175.587 175.510 -0.059 0.000 1.205 125 N CA -0.054 52.964 53.050 -0.053 0.000 0.974 125 N CB 0.287 38.718 38.487 -0.093 0.000 1.197 125 N HN 0.510 nan 8.380 nan 0.000 0.504 126 K N 0.018 120.371 120.400 -0.079 0.000 3.192 126 K HA -0.176 4.144 4.320 0.001 0.000 0.278 126 K C -0.161 176.406 176.600 -0.055 0.000 1.164 126 K CA 0.219 56.464 56.287 -0.071 0.000 0.816 126 K CB -1.172 31.288 32.500 -0.066 0.000 1.256 126 K HN 0.647 nan 8.250 nan 0.000 0.497 127 Q N 0.775 120.546 119.800 -0.050 0.000 2.482 127 Q HA -0.093 4.247 4.340 0.001 0.000 0.209 127 Q C 1.519 177.496 176.000 -0.038 0.000 0.961 127 Q CA 1.381 57.162 55.803 -0.037 0.000 0.945 127 Q CB 0.087 28.811 28.738 -0.024 0.000 1.012 127 Q HN 0.617 nan 8.270 nan 0.000 0.515 128 D N -0.967 119.405 120.400 -0.047 0.000 2.333 128 D HA -0.036 4.605 4.640 0.001 0.000 0.208 128 D C 0.563 176.838 176.300 -0.041 0.000 0.984 128 D CA 0.099 54.072 54.000 -0.045 0.000 0.873 128 D CB 0.245 41.012 40.800 -0.054 0.000 0.935 128 D HN -0.107 nan 8.370 nan 0.000 0.521 129 V N 2.347 122.235 119.914 -0.043 0.000 2.583 129 V HA 0.065 4.186 4.120 0.001 0.000 0.287 129 V C 0.756 176.829 176.094 -0.035 0.000 1.051 129 V CA -0.879 61.397 62.300 -0.040 0.000 1.010 129 V CB 1.113 32.910 31.823 -0.044 0.000 0.988 129 V HN 0.194 nan 8.190 nan 0.000 0.478 130 K N 3.105 123.487 120.400 -0.032 0.000 2.295 130 K HA 0.276 4.596 4.320 0.001 0.000 0.270 130 K C 0.252 176.835 176.600 -0.029 0.000 1.011 130 K CA -0.118 56.153 56.287 -0.028 0.000 0.953 130 K CB 0.565 33.051 32.500 -0.025 0.000 0.956 130 K HN 0.759 nan 8.250 nan 0.000 0.477 131 E N -1.131 119.053 120.200 -0.027 0.000 3.799 131 E HA -0.280 4.071 4.350 0.001 0.000 0.320 131 E C 0.303 176.883 176.600 -0.034 0.000 0.760 131 E CA 1.014 57.397 56.400 -0.028 0.000 1.153 131 E CB -2.408 27.276 29.700 -0.027 0.000 1.589 131 E HN 0.893 nan 8.360 nan 0.000 0.448 132 C N -0.524 118.754 119.300 -0.036 0.000 2.801 132 C HA 0.279 4.740 4.460 0.001 0.000 0.376 132 C C 1.426 176.390 174.990 -0.044 0.000 1.323 132 C CA -0.777 58.216 59.018 -0.043 0.000 2.170 132 C CB -0.058 27.657 27.740 -0.042 0.000 2.650 132 C HN 0.265 nan 8.230 nan 0.000 0.736 133 M N 2.785 122.352 119.600 -0.055 0.000 2.248 133 M HA 0.257 4.737 4.480 0.001 0.000 0.337 133 M C 1.117 177.396 176.300 -0.035 0.000 1.121 133 M CA 0.454 55.721 55.300 -0.054 0.000 1.155 133 M CB 0.723 33.273 32.600 -0.084 0.000 1.514 133 M HN 0.999 nan 8.290 nan 0.000 0.452 134 T N -0.804 113.736 114.554 -0.024 0.000 2.816 134 T HA 0.237 4.587 4.350 0.001 0.000 0.282 134 T C 1.085 175.780 174.700 -0.008 0.000 0.993 134 T CA -1.077 61.015 62.100 -0.013 0.000 0.994 134 T CB 0.829 69.695 68.868 -0.005 0.000 1.025 134 T HN 0.426 nan 8.240 nan 0.000 0.529 135 V N 1.557 121.469 119.914 -0.003 0.000 2.407 135 V HA -0.081 4.039 4.120 0.001 0.000 0.248 135 V C 3.080 179.182 176.094 0.013 0.000 1.055 135 V CA 2.129 64.427 62.300 -0.002 0.000 1.049 135 V CB -1.688 30.130 31.823 -0.009 0.000 0.662 135 V HN 1.066 nan 8.190 nan 0.000 0.455 136 A N -0.144 122.688 122.820 0.019 0.000 1.877 136 A HA -0.252 4.069 4.320 0.001 0.000 0.216 136 A C 2.178 179.786 177.584 0.040 0.000 1.186 136 A CA 1.913 53.971 52.037 0.034 0.000 0.620 136 A CB -0.511 18.508 19.000 0.031 0.000 0.822 136 A HN 0.596 nan 8.150 nan 0.000 0.443 137 E N -0.419 119.800 120.200 0.032 0.000 2.118 137 E HA -0.170 4.180 4.350 0.001 0.000 0.195 137 E C 1.852 178.496 176.600 0.074 0.000 0.992 137 E CA 1.304 57.730 56.400 0.044 0.000 0.804 137 E CB -0.286 29.420 29.700 0.010 0.000 0.741 137 E HN 0.722 nan 8.360 nan 0.000 0.458 138 I N 0.170 120.767 120.570 0.044 0.000 2.233 138 I HA -0.233 3.937 4.170 0.001 0.000 0.243 138 I C 2.616 178.780 176.117 0.079 0.000 1.093 138 I CA 0.644 61.982 61.300 0.064 0.000 1.380 138 I CB -0.229 37.779 38.000 0.014 0.000 1.067 138 I HN 0.046 nan 8.210 nan 0.000 0.413 139 S N 0.540 116.260 115.700 0.033 0.000 2.370 139 S HA -0.279 4.191 4.470 0.001 0.000 0.226 139 S C 2.088 176.681 174.600 -0.013 0.000 1.033 139 S CA 2.089 60.280 58.200 -0.015 0.000 1.011 139 S CB -0.277 62.945 63.200 0.037 0.000 0.852 139 S HN 0.603 nan 8.310 nan 0.000 0.457 140 Q N -0.888 118.937 119.800 0.043 0.000 2.137 140 Q HA -0.088 4.252 4.340 0.001 0.000 0.198 140 Q C 2.023 178.054 176.000 0.052 0.000 0.960 140 Q CA 1.374 57.200 55.803 0.038 0.000 0.847 140 Q CB -0.748 28.022 28.738 0.053 0.000 0.915 140 Q HN 0.610 nan 8.270 nan 0.000 0.448 141 F N 1.975 121.908 119.950 -0.028 0.000 2.095 141 F HA -0.107 4.421 4.527 0.001 0.000 0.298 141 F C 1.708 177.498 175.800 -0.017 0.000 1.104 141 F CA 1.437 59.423 58.000 -0.022 0.000 1.232 141 F CB 0.014 39.004 39.000 -0.017 0.000 0.987 141 F HN 0.023 nan 8.300 nan 0.000 0.475 142 L N 0.262 121.529 121.223 0.075 0.000 2.552 142 L HA -0.051 4.290 4.340 0.001 0.000 0.227 142 L C 0.739 177.597 176.870 -0.019 0.000 1.146 142 L CA 0.392 55.236 54.840 0.007 0.000 0.858 142 L CB -0.563 41.529 42.059 0.056 0.000 0.969 142 L HN 0.066 nan 8.230 nan 0.000 0.451 143 K N 0.137 120.484 120.400 -0.088 0.000 3.117 143 K HA -0.189 4.131 4.320 0.001 0.000 0.269 143 K C 0.921 177.434 176.600 -0.145 0.000 1.098 143 K CA 0.395 56.623 56.287 -0.099 0.000 0.785 143 K CB -1.871 30.551 32.500 -0.130 0.000 1.242 143 K HN 0.364 nan 8.250 nan 0.000 0.491 144 L N -0.498 120.525 121.223 -0.333 0.000 2.349 144 L HA -0.162 4.178 4.340 0.001 0.000 0.220 144 L C 2.148 178.556 176.870 -0.769 0.000 1.130 144 L CA 1.632 55.969 54.840 -0.838 0.000 0.791 144 L CB -0.488 40.710 42.059 -1.436 0.000 0.918 144 L HN 0.200 nan 8.230 nan 0.000 0.444 145 T N -0.811 113.620 114.554 -0.205 0.000 2.821 145 T HA -0.147 4.204 4.350 0.001 0.000 0.267 145 T C 2.085 176.842 174.700 0.094 0.000 1.046 145 T CA 1.530 63.704 62.100 0.123 0.000 1.139 145 T CB -0.155 68.797 68.868 0.140 0.000 0.871 145 T HN 0.572 nan 8.240 nan 0.000 0.454 146 S N 1.030 116.736 115.700 0.009 0.000 2.500 146 S HA 0.015 4.486 4.470 0.001 0.000 0.239 146 S C 0.778 175.426 174.600 0.080 0.000 0.989 146 S CA 0.310 58.533 58.200 0.038 0.000 0.951 146 S CB -0.927 62.273 63.200 0.001 0.000 0.759 146 S HN 0.507 nan 8.310 nan 0.000 0.523 147 I N 1.637 122.235 120.570 0.046 0.000 2.278 147 I HA 0.294 4.465 4.170 0.001 0.000 0.296 147 I C 0.947 177.219 176.117 0.259 0.000 1.121 147 I CA -0.348 61.013 61.300 0.101 0.000 1.267 147 I CB 0.875 38.820 38.000 -0.091 0.000 1.447 147 I HN 0.024 nan 8.210 nan 0.000 0.509 148 K N 2.433 122.950 120.400 0.195 0.000 2.365 148 K HA -0.004 4.317 4.320 0.001 0.000 0.195 148 K C 1.275 177.948 176.600 0.122 0.000 1.079 148 K CA 0.324 56.716 56.287 0.174 0.000 0.979 148 K CB 0.271 32.841 32.500 0.115 0.000 0.929 148 K HN 0.599 nan 8.250 nan 0.000 0.523 149 D N -0.612 119.828 120.400 0.067 0.000 2.349 149 D HA -0.061 4.580 4.640 0.001 0.000 0.224 149 D C -0.088 176.055 176.300 -0.263 0.000 1.029 149 D CA 0.501 54.442 54.000 -0.097 0.000 0.879 149 D CB -0.029 40.673 40.800 -0.163 0.000 0.906 149 D HN 0.114 nan 8.370 nan 0.000 0.528 150 H N 0.237 119.407 119.070 0.167 0.000 2.806 150 H HA 0.300 4.856 4.556 0.000 0.000 0.367 150 H C -0.255 175.264 175.328 0.318 0.000 1.136 150 H CA -0.674 55.495 56.048 0.202 0.000 1.178 150 H CB 1.389 31.257 29.762 0.177 0.000 1.718 150 H HN -0.001 nan 8.280 nan 0.000 0.540 151 Q N 2.576 122.633 119.800 0.429 0.000 2.314 151 Q HA 0.191 4.532 4.340 0.001 0.000 0.258 151 Q C -0.208 176.172 176.000 0.634 0.000 0.954 151 Q CA -0.084 55.980 55.803 0.436 0.000 0.890 151 Q CB 1.646 30.608 28.738 0.374 0.000 1.210 151 Q HN 0.547 nan 8.270 nan 0.000 0.410 152 W N 1.220 122.732 121.300 0.353 0.000 3.074 152 W HA 0.602 5.263 4.660 0.001 0.000 0.332 152 W C -1.834 174.437 176.519 -0.414 0.000 1.253 152 W CA -0.798 56.536 57.345 -0.018 0.000 1.180 152 W CB 1.063 30.506 29.460 -0.028 0.000 1.445 152 W HN 0.807 nan 8.180 nan 0.000 0.573 153 H N 1.482 120.144 119.070 -0.680 0.000 3.038 153 H HA 0.586 5.143 4.556 0.001 0.000 0.362 153 H C -2.063 173.054 175.328 -0.352 0.000 1.167 153 H CA -0.675 54.845 56.048 -0.879 0.000 1.197 153 H CB 2.228 30.794 29.762 -1.993 0.000 1.840 153 H HN 0.662 nan 8.280 nan 0.000 0.540 154 I N 4.065 124.270 120.570 -0.608 0.000 2.378 154 I HA 0.392 4.562 4.170 0.001 0.000 0.291 154 I C -1.329 174.373 176.117 -0.692 0.000 0.992 154 I CA -0.656 60.365 61.300 -0.465 0.000 1.154 154 I CB 1.178 39.113 38.000 -0.109 0.000 1.315 154 I HN 0.665 nan 8.210 nan 0.000 0.448 155 Q N 6.279 125.806 119.800 -0.455 0.000 2.325 155 Q HA 0.625 4.965 4.340 0.001 0.000 0.270 155 Q C -0.939 175.105 176.000 0.073 0.000 1.020 155 Q CA -0.506 55.191 55.803 -0.177 0.000 0.785 155 Q CB 2.017 30.751 28.738 -0.007 0.000 1.259 155 Q HN 0.769 nan 8.270 nan 0.000 0.452 156 A N 2.406 125.258 122.820 0.053 0.000 2.462 156 A HA 0.550 4.870 4.320 0.001 0.000 0.243 156 A C 0.012 177.657 177.584 0.103 0.000 1.076 156 A CA 0.349 52.426 52.037 0.066 0.000 0.773 156 A CB -0.465 18.552 19.000 0.028 0.000 1.010 156 A HN 1.151 nan 8.150 nan 0.000 0.493 157 C N -0.286 119.041 119.300 0.044 0.000 3.311 157 C HA 0.734 5.194 4.460 0.001 0.000 0.325 157 C C -0.662 174.266 174.990 -0.104 0.000 1.352 157 C CA -0.760 58.231 59.018 -0.045 0.000 1.308 157 C CB 0.812 28.456 27.740 -0.161 0.000 1.619 157 C HN 1.426 nan 8.230 nan 0.000 0.469 158 C N 2.566 121.778 119.300 -0.146 0.000 2.455 158 C HA 0.763 5.223 4.460 0.001 0.000 0.321 158 C C 1.424 176.289 174.990 -0.209 0.000 1.102 158 C CA 0.567 59.497 59.018 -0.148 0.000 1.413 158 C CB 0.087 27.762 27.740 -0.109 0.000 1.952 158 C HN 1.505 nan 8.230 nan 0.000 0.428 159 A N 4.213 126.888 122.820 -0.242 0.000 1.969 159 A HA -0.019 4.301 4.320 0.001 0.000 0.218 159 A C 1.848 179.294 177.584 -0.230 0.000 1.169 159 A CA 1.315 53.175 52.037 -0.296 0.000 0.635 159 A CB -0.336 18.483 19.000 -0.301 0.000 0.810 159 A HN 0.807 nan 8.150 nan 0.000 0.445 160 L N 0.214 121.330 121.223 -0.178 0.000 2.013 160 L HA -0.169 4.172 4.340 0.001 0.000 0.212 160 L C 2.737 179.525 176.870 -0.137 0.000 1.073 160 L CA 2.650 57.402 54.840 -0.146 0.000 0.753 160 L CB -0.918 41.068 42.059 -0.122 0.000 0.890 160 L HN 0.643 nan 8.230 nan 0.000 0.432 161 T N -4.918 109.551 114.554 -0.141 0.000 3.054 161 T HA 0.381 4.732 4.350 0.001 0.000 0.255 161 T C 1.336 175.929 174.700 -0.177 0.000 1.035 161 T CA 0.351 62.372 62.100 -0.133 0.000 0.941 161 T CB 0.269 69.076 68.868 -0.102 0.000 1.026 161 T HN 0.449 nan 8.240 nan 0.000 0.533 162 G N 1.724 110.383 108.800 -0.234 0.000 2.155 162 G HA2 -0.302 3.658 3.960 0.001 0.000 0.257 162 G HA3 -0.302 3.658 3.960 0.001 0.000 0.257 162 G C -0.156 174.593 174.900 -0.251 0.000 0.983 162 G CA 0.298 45.204 45.100 -0.324 0.000 0.676 162 G HN 0.860 nan 8.290 nan 0.000 0.528 163 E N -0.005 120.093 120.200 -0.171 0.000 2.292 163 E HA 0.425 4.775 4.350 0.001 0.000 0.265 163 E C 1.522 178.078 176.600 -0.074 0.000 1.093 163 E CA 0.958 57.299 56.400 -0.099 0.000 0.922 163 E CB -0.456 29.201 29.700 -0.072 0.000 1.001 163 E HN 1.364 nan 8.360 nan 0.000 0.444 164 G N 3.949 112.746 108.800 -0.006 0.000 2.238 164 G HA2 -0.260 3.700 3.960 0.001 0.000 0.217 164 G HA3 -0.260 3.700 3.960 0.001 0.000 0.217 164 G C 0.783 175.810 174.900 0.212 0.000 0.996 164 G CA 0.178 45.336 45.100 0.098 0.000 0.632 164 G HN 0.532 nan 8.290 nan 0.000 0.503 165 L N 0.333 121.592 121.223 0.062 0.000 2.217 165 L HA 0.040 4.380 4.340 0.001 0.000 0.211 165 L C 2.956 180.125 176.870 0.499 0.000 1.107 165 L CA 1.240 56.180 54.840 0.166 0.000 0.783 165 L CB -0.717 41.217 42.059 -0.207 0.000 0.919 165 L HN 0.496 nan 8.230 nan 0.000 0.442 166 C N 0.347 119.895 119.300 0.414 0.000 2.440 166 C HA -0.128 4.332 4.460 0.001 0.000 0.278 166 C C 2.783 177.963 174.990 0.317 0.000 1.295 166 C CA 0.836 60.161 59.018 0.511 0.000 1.738 166 C CB -0.443 27.542 27.740 0.409 0.000 1.987 166 C HN 0.536 nan 8.230 nan 0.000 0.492 167 Q N -0.089 119.879 119.800 0.279 0.000 2.245 167 Q HA 0.054 4.395 4.340 0.001 0.000 0.201 167 Q C 2.326 178.474 176.000 0.247 0.000 0.955 167 Q CA 1.401 57.339 55.803 0.225 0.000 0.870 167 Q CB -0.299 28.566 28.738 0.213 0.000 0.945 167 Q HN 0.807 nan 8.270 nan 0.000 0.461 168 G N 0.971 109.992 108.800 0.368 0.000 2.394 168 G HA2 -0.197 3.763 3.960 0.001 0.000 0.215 168 G HA3 -0.197 3.763 3.960 0.001 0.000 0.215 168 G C 1.331 176.353 174.900 0.204 0.000 1.165 168 G CA 0.143 45.388 45.100 0.242 0.000 0.784 168 G HN 0.246 nan 8.290 nan 0.000 0.535 169 L N 0.891 122.275 121.223 0.269 0.000 2.005 169 L HA -0.086 4.254 4.340 0.001 0.000 0.207 169 L C 3.110 179.933 176.870 -0.078 0.000 1.072 169 L CA 2.450 57.306 54.840 0.026 0.000 0.744 169 L CB -0.403 41.700 42.059 0.073 0.000 0.895 169 L HN 0.455 nan 8.230 nan 0.000 0.433 170 E N -0.396 119.817 120.200 0.022 0.000 2.097 170 E HA -0.353 3.998 4.350 0.001 0.000 0.196 170 E C 1.851 178.421 176.600 -0.050 0.000 1.000 170 E CA 2.150 58.544 56.400 -0.009 0.000 0.804 170 E CB -1.383 28.336 29.700 0.032 0.000 0.740 170 E HN 0.655 nan 8.360 nan 0.000 0.454 171 W N 0.722 121.892 121.300 -0.216 0.000 2.388 171 W HA 0.016 4.676 4.660 0.001 0.000 0.294 171 W C 2.082 178.464 176.519 -0.228 0.000 1.212 171 W CA 1.873 59.042 57.345 -0.292 0.000 1.271 171 W CB -0.073 29.029 29.460 -0.597 0.000 1.126 171 W HN 0.028 nan 8.180 nan 0.000 0.535 172 M N -0.253 119.196 119.600 -0.252 0.000 2.175 172 M HA -0.221 4.260 4.480 0.001 0.000 0.264 172 M C 2.355 178.402 176.300 -0.422 0.000 1.063 172 M CA 1.750 56.619 55.300 -0.718 0.000 1.119 172 M CB -0.544 31.520 32.600 -0.894 0.000 1.377 172 M HN 0.081 nan 8.290 nan 0.000 0.415 173 M N -0.727 118.764 119.600 -0.182 0.000 2.419 173 M HA -0.088 4.393 4.480 0.001 0.000 0.264 173 M C 1.539 177.798 176.300 -0.069 0.000 1.082 173 M CA 1.164 56.489 55.300 0.041 0.000 1.119 173 M CB 0.099 32.760 32.600 0.102 0.000 1.398 173 M HN 0.097 nan 8.290 nan 0.000 0.453 174 S N 0.438 116.017 115.700 -0.203 0.000 2.461 174 S HA 0.071 4.541 4.470 0.001 0.000 0.228 174 S C 0.852 175.304 174.600 -0.247 0.000 1.005 174 S CA 0.328 58.397 58.200 -0.218 0.000 0.942 174 S CB -0.069 62.973 63.200 -0.263 0.000 0.776 174 S HN 0.389 nan 8.310 nan 0.000 0.514 175 R N 0.000 120.311 120.500 -0.316 0.000 2.786 175 R HA 0.000 4.340 4.340 0.001 0.000 0.208 175 R CA 0.000 55.970 56.100 -0.216 0.000 0.921 175 R CB 0.000 30.146 30.300 -0.257 0.000 0.687 175 R HN 0.000 nan 8.270 nan 0.000 0.535