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 2qdl_1_A DATA FIRST_RESID 2 DATA SEQUENCE KHHHHHHPMP KKIVVFSLAE ELYGLDIFDV HEVVKDVSIT KIPETPEFIE DATA SEQUENCE GIINLRGKII PVIDLKKRFG IGKRGKSKDS RIIIVEILGQ KAGLIVDAVH DATA SEQUENCE EVIPIDENSI EPPPPVTTID TAFVEGIAKT DDKMIIIIKL HFLFEVNGKE DATA SEQUENCE MLLN 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.380 176.600 -0.366 0.000 0.988 2 K CA 0.000 56.144 56.287 -0.239 0.000 0.838 2 K CB 0.000 32.307 32.500 -0.321 0.000 1.064 3 H N 3.912 122.766 119.070 -0.360 0.000 2.742 3 H HA 0.318 4.860 4.556 -0.024 0.000 0.302 3 H C -0.626 174.345 175.328 -0.595 0.000 1.069 3 H CA 0.036 55.864 56.048 -0.367 0.000 1.446 3 H CB 0.462 30.097 29.762 -0.211 0.000 1.462 3 H HN 0.683 nan 8.280 nan 0.000 0.499 4 H N 4.133 122.724 119.070 -0.798 0.000 2.496 4 H HA 0.256 4.797 4.556 -0.024 0.000 0.342 4 H C 0.067 174.800 175.328 -0.992 0.000 1.170 4 H CA -0.414 55.181 56.048 -0.755 0.000 1.274 4 H CB 1.206 30.764 29.762 -0.340 0.000 1.538 4 H HN 0.699 nan 8.280 nan 0.000 0.542 5 H N 0.709 119.678 119.070 -0.168 0.000 2.572 5 H HA 0.118 4.660 4.556 -0.024 0.000 0.359 5 H C 0.086 175.349 175.328 -0.109 0.000 1.134 5 H CA -0.524 55.402 56.048 -0.202 0.000 1.187 5 H CB 1.615 31.288 29.762 -0.148 0.000 1.597 5 H HN 0.798 nan 8.280 nan 0.000 0.524 6 H N -1.437 117.672 119.070 0.066 0.000 2.475 6 H HA 0.111 4.653 4.556 -0.024 0.000 0.276 6 H C 1.118 176.456 175.328 0.015 0.000 1.126 6 H CA -0.284 55.768 56.048 0.006 0.000 1.023 6 H CB -0.264 29.493 29.762 -0.008 0.000 1.669 6 H HN 0.661 nan 8.280 nan 0.000 0.573 7 H N 1.508 120.519 119.070 -0.098 0.000 2.321 7 H HA -0.036 4.505 4.556 -0.024 0.000 0.300 7 H C 0.025 175.404 175.328 0.085 0.000 1.087 7 H CA 2.012 58.052 56.048 -0.013 0.000 1.319 7 H CB 0.213 29.978 29.762 0.005 0.000 1.379 7 H HN 0.739 nan 8.280 nan 0.000 0.501 8 H N -3.262 115.796 119.070 -0.019 0.000 2.980 8 H HA 0.501 5.043 4.556 -0.024 0.000 0.367 8 H C -2.746 172.592 175.328 0.018 0.000 1.206 8 H CA -2.815 53.193 56.048 -0.067 0.000 1.126 8 H CB 0.132 29.881 29.762 -0.023 0.000 1.838 8 H HN -0.051 nan 8.280 nan 0.000 0.552 9 P HA 0.053 nan 4.420 nan 0.000 0.262 9 P C -0.625 176.739 177.300 0.108 0.000 1.182 9 P CA 0.054 63.195 63.100 0.068 0.000 0.761 9 P CB 0.373 32.111 31.700 0.065 0.000 0.795 10 M N 4.034 123.656 119.600 0.036 0.000 2.065 10 M HA 0.284 4.750 4.480 -0.024 0.000 0.308 10 M C -2.243 174.077 176.300 0.033 0.000 0.939 10 M CA -2.091 53.241 55.300 0.054 0.000 0.890 10 M CB 0.394 33.007 32.600 0.021 0.000 1.383 10 M HN 0.176 nan 8.290 nan 0.000 0.381 11 P HA 0.167 nan 4.420 nan 0.000 0.269 11 P C -0.180 177.135 177.300 0.025 0.000 1.215 11 P CA -0.366 62.750 63.100 0.027 0.000 0.780 11 P CB 0.800 32.519 31.700 0.033 0.000 0.898 12 K N 2.379 122.788 120.400 0.014 0.000 2.472 12 K HA -0.001 4.305 4.320 -0.024 0.000 0.280 12 K C -0.251 176.373 176.600 0.040 0.000 1.028 12 K CA 0.297 56.597 56.287 0.022 0.000 1.045 12 K CB 0.152 32.659 32.500 0.012 0.000 0.902 12 K HN 0.245 nan 8.250 nan 0.000 0.478 13 K N 5.755 126.190 120.400 0.058 0.000 2.307 13 K HA 0.330 4.636 4.320 -0.024 0.000 0.263 13 K C -0.427 176.222 176.600 0.082 0.000 0.973 13 K CA -0.812 55.515 56.287 0.067 0.000 0.846 13 K CB 1.289 33.833 32.500 0.074 0.000 1.100 13 K HN 0.455 nan 8.250 nan 0.000 0.438 14 I N 3.312 123.927 120.570 0.076 0.000 2.336 14 I HA 0.184 4.340 4.170 -0.024 0.000 0.292 14 I C 0.314 176.497 176.117 0.109 0.000 0.991 14 I CA -1.105 60.250 61.300 0.091 0.000 1.227 14 I CB 1.373 39.411 38.000 0.062 0.000 1.366 14 I HN 0.177 nan 8.210 nan 0.000 0.466 15 V N 7.354 127.362 119.914 0.156 0.000 2.455 15 V HA 0.199 4.305 4.120 -0.024 0.000 0.273 15 V C 0.362 176.605 176.094 0.248 0.000 1.045 15 V CA -0.473 61.947 62.300 0.201 0.000 0.976 15 V CB 1.313 33.273 31.823 0.228 0.000 0.993 15 V HN 0.419 nan 8.190 nan 0.000 0.475 16 V N 7.053 127.081 119.914 0.190 0.000 2.398 16 V HA 0.624 4.730 4.120 -0.024 0.000 0.286 16 V C -0.280 175.965 176.094 0.251 0.000 1.026 16 V CA -0.415 61.945 62.300 0.099 0.000 0.868 16 V CB 1.028 32.885 31.823 0.056 0.000 0.982 16 V HN 0.785 nan 8.190 nan 0.000 0.443 17 F N 1.840 121.908 119.950 0.197 0.000 2.629 17 F HA 0.909 5.422 4.527 -0.023 0.000 0.316 17 F C -0.021 175.960 175.800 0.303 0.000 1.081 17 F CA -0.994 57.121 58.000 0.192 0.000 0.954 17 F CB 1.700 40.762 39.000 0.102 0.000 1.337 17 F HN 0.406 nan 8.300 nan 0.000 0.474 18 S N 1.346 117.340 115.700 0.490 0.000 2.578 18 S HA 0.853 5.308 4.470 -0.024 0.000 0.301 18 S C -1.246 173.584 174.600 0.384 0.000 1.091 18 S CA -0.799 57.650 58.200 0.414 0.000 1.032 18 S CB 1.718 65.196 63.200 0.463 0.000 1.064 18 S HN 0.779 nan 8.310 nan 0.000 0.508 19 L N 2.473 123.912 121.223 0.359 0.000 2.372 19 L HA 0.664 4.990 4.340 -0.024 0.000 0.273 19 L C 0.803 177.800 176.870 0.211 0.000 0.989 19 L CA -0.313 54.674 54.840 0.245 0.000 0.841 19 L CB 0.905 43.061 42.059 0.162 0.000 1.225 19 L HN 1.214 nan 8.230 nan 0.000 0.414 20 A N 3.529 126.437 122.820 0.146 0.000 5.391 20 A HA -0.309 3.996 4.320 -0.024 0.000 0.315 20 A C 0.903 178.558 177.584 0.119 0.000 1.874 20 A CA 1.700 53.806 52.037 0.115 0.000 0.714 20 A CB -0.881 18.179 19.000 0.099 0.000 1.335 20 A HN 0.811 nan 8.150 nan 0.000 0.382 21 E N 2.058 122.317 120.200 0.099 0.000 2.368 21 E HA 0.384 4.720 4.350 -0.024 0.000 0.188 21 E C -0.009 176.627 176.600 0.059 0.000 1.061 21 E CA 0.648 57.088 56.400 0.067 0.000 0.933 21 E CB 0.228 29.954 29.700 0.042 0.000 1.091 21 E HN 0.584 nan 8.360 nan 0.000 0.458 22 E N 0.154 120.424 120.200 0.116 0.000 2.277 22 E HA 0.477 4.813 4.350 -0.024 0.000 0.266 22 E C -0.720 175.900 176.600 0.035 0.000 0.901 22 E CA -0.777 55.659 56.400 0.060 0.000 0.782 22 E CB 2.069 31.853 29.700 0.141 0.000 1.228 22 E HN 0.002 nan 8.360 nan 0.000 0.424 23 L N 2.462 123.550 121.223 -0.226 0.000 2.307 23 L HA 0.515 4.840 4.340 -0.024 0.000 0.284 23 L C -1.108 175.392 176.870 -0.617 0.000 1.023 23 L CA -0.685 54.006 54.840 -0.248 0.000 0.810 23 L CB 0.467 42.404 42.059 -0.204 0.000 1.231 23 L HN 0.505 nan 8.230 nan 0.000 0.423 24 Y N 0.609 120.663 120.300 -0.410 0.000 2.576 24 Y HA 0.779 5.317 4.550 -0.021 0.000 0.346 24 Y C 0.496 175.847 175.900 -0.915 0.000 1.018 24 Y CA -0.765 56.977 58.100 -0.597 0.000 1.050 24 Y CB 2.511 40.635 38.460 -0.561 0.000 1.280 24 Y HN 0.530 nan 8.280 nan 0.000 0.474 25 G N 1.282 109.864 108.800 -0.364 0.000 2.660 25 G HA2 0.758 4.704 3.960 -0.024 0.000 0.294 25 G HA3 0.758 4.704 3.960 -0.024 0.000 0.294 25 G C -2.161 172.853 174.900 0.190 0.000 1.369 25 G CA -0.841 44.171 45.100 -0.147 0.000 0.912 25 G HN 0.505 nan 8.290 nan 0.000 0.479 26 L N 0.547 121.967 121.223 0.328 0.000 2.388 26 L HA 0.390 4.715 4.340 -0.024 0.000 0.264 26 L C -0.655 176.343 176.870 0.213 0.000 0.998 26 L CA -1.089 53.928 54.840 0.295 0.000 0.817 26 L CB 2.478 44.745 42.059 0.347 0.000 1.338 26 L HN 0.476 nan 8.230 nan 0.000 0.414 27 D N 1.543 122.053 120.400 0.183 0.000 2.458 27 D HA -0.045 4.581 4.640 -0.024 0.000 0.243 27 D C 0.996 177.408 176.300 0.187 0.000 1.146 27 D CA 0.116 54.218 54.000 0.171 0.000 0.877 27 D CB 1.246 42.153 40.800 0.177 0.000 1.176 27 D HN 0.466 nan 8.370 nan 0.000 0.461 28 I N 5.406 126.073 120.570 0.162 0.000 2.300 28 I HA -0.269 3.887 4.170 -0.024 0.000 0.252 28 I C 1.726 177.920 176.117 0.128 0.000 1.119 28 I CA 1.248 62.627 61.300 0.133 0.000 1.384 28 I CB -0.507 37.560 38.000 0.111 0.000 1.062 28 I HN 0.493 nan 8.210 nan 0.000 0.426 29 F N 1.300 121.265 119.950 0.025 0.000 2.202 29 F HA -0.240 4.273 4.527 -0.023 0.000 0.301 29 F C 2.087 177.883 175.800 -0.006 0.000 1.082 29 F CA 1.989 59.986 58.000 -0.005 0.000 1.313 29 F CB -0.340 38.667 39.000 0.011 0.000 1.024 29 F HN 0.203 nan 8.300 nan 0.000 0.495 30 D N -0.332 120.145 120.400 0.129 0.000 2.348 30 D HA 0.047 4.672 4.640 -0.024 0.000 0.211 30 D C 0.287 176.679 176.300 0.153 0.000 0.998 30 D CA 0.427 54.500 54.000 0.122 0.000 0.873 30 D CB 0.214 41.132 40.800 0.196 0.000 0.925 30 D HN 0.016 nan 8.370 nan 0.000 0.524 31 V N 2.306 122.273 119.914 0.088 0.000 2.322 31 V HA 0.027 4.133 4.120 -0.024 0.000 0.258 31 V C 0.891 177.012 176.094 0.044 0.000 1.074 31 V CA -0.203 62.151 62.300 0.091 0.000 0.909 31 V CB 0.698 32.565 31.823 0.072 0.000 1.090 31 V HN 0.029 nan 8.190 nan 0.000 0.486 32 H N 2.582 121.612 119.070 -0.067 0.000 2.403 32 H HA 0.088 4.631 4.556 -0.022 0.000 0.298 32 H C 0.981 176.278 175.328 -0.052 0.000 1.059 32 H CA 1.319 57.321 56.048 -0.077 0.000 1.363 32 H CB 0.363 30.076 29.762 -0.082 0.000 1.410 32 H HN 0.822 nan 8.280 nan 0.000 0.528 33 E N -1.502 118.747 120.200 0.083 0.000 2.432 33 E HA 0.437 4.773 4.350 -0.024 0.000 0.279 33 E C -1.756 174.848 176.600 0.006 0.000 1.099 33 E CA -0.856 55.562 56.400 0.029 0.000 0.859 33 E CB 1.462 31.175 29.700 0.022 0.000 1.402 33 E HN -0.154 nan 8.360 nan 0.000 0.451 34 V N 1.220 121.130 119.914 -0.007 0.000 2.482 34 V HA 0.465 4.570 4.120 -0.024 0.000 0.295 34 V C -0.041 176.039 176.094 -0.024 0.000 1.026 34 V CA -0.641 61.644 62.300 -0.025 0.000 0.856 34 V CB 1.152 32.961 31.823 -0.024 0.000 1.001 34 V HN 0.633 nan 8.190 nan 0.000 0.424 35 V N 1.933 121.828 119.914 -0.032 0.000 2.994 35 V HA 0.665 4.770 4.120 -0.024 0.000 0.318 35 V C 0.002 176.076 176.094 -0.032 0.000 1.085 35 V CA -1.210 61.074 62.300 -0.027 0.000 0.998 35 V CB 1.625 33.433 31.823 -0.025 0.000 1.063 35 V HN 0.752 nan 8.190 nan 0.000 0.447 36 K N 1.164 121.549 120.400 -0.026 0.000 2.414 36 K HA 0.109 4.415 4.320 -0.024 0.000 0.272 36 K C -0.166 176.416 176.600 -0.030 0.000 0.993 36 K CA 0.012 56.282 56.287 -0.027 0.000 0.964 36 K CB 0.266 32.754 32.500 -0.020 0.000 0.925 36 K HN 0.871 nan 8.250 nan 0.000 0.487 37 D N 3.446 123.826 120.400 -0.032 0.000 2.600 37 D HA 0.099 4.724 4.640 -0.024 0.000 0.226 37 D C -1.185 175.100 176.300 -0.025 0.000 1.119 37 D CA -0.004 53.976 54.000 -0.033 0.000 1.051 37 D CB -0.262 40.517 40.800 -0.036 0.000 1.106 37 D HN 0.082 nan 8.370 nan 0.000 0.491 38 V N 0.548 120.448 119.914 -0.023 0.000 3.049 38 V HA 0.304 4.410 4.120 -0.024 0.000 0.309 38 V C 0.537 176.619 176.094 -0.019 0.000 1.148 38 V CA -1.169 61.119 62.300 -0.019 0.000 0.990 38 V CB 1.991 33.804 31.823 -0.016 0.000 1.039 38 V HN 0.324 nan 8.190 nan 0.000 0.430 39 S N 2.196 117.885 115.700 -0.017 0.000 3.628 39 S HA -0.156 4.300 4.470 -0.024 0.000 0.373 39 S C -0.123 174.466 174.600 -0.018 0.000 0.968 39 S CA 0.358 58.548 58.200 -0.017 0.000 1.215 39 S CB -1.064 62.127 63.200 -0.015 0.000 0.912 39 S HN 0.491 nan 8.310 nan 0.000 0.495 40 I N 1.882 122.440 120.570 -0.020 0.000 2.396 40 I HA 0.137 4.293 4.170 -0.024 0.000 0.289 40 I C 0.822 176.926 176.117 -0.021 0.000 1.056 40 I CA 0.043 61.331 61.300 -0.021 0.000 1.365 40 I CB 1.084 39.070 38.000 -0.024 0.000 1.407 40 I HN 0.092 nan 8.210 nan 0.000 0.509 41 T N 6.646 121.188 114.554 -0.020 0.000 2.733 41 T HA 0.237 4.572 4.350 -0.024 0.000 0.294 41 T C 0.048 174.734 174.700 -0.023 0.000 0.956 41 T CA -0.806 61.282 62.100 -0.020 0.000 0.987 41 T CB 0.453 69.310 68.868 -0.019 0.000 0.920 41 T HN 0.416 nan 8.240 nan 0.000 0.470 42 K N 3.035 123.419 120.400 -0.025 0.000 2.401 42 K HA 0.249 4.555 4.320 -0.024 0.000 0.278 42 K C -0.153 176.429 176.600 -0.030 0.000 1.018 42 K CA -0.371 55.897 56.287 -0.031 0.000 0.981 42 K CB 0.474 32.956 32.500 -0.031 0.000 0.933 42 K HN 0.396 nan 8.250 nan 0.000 0.477 43 I N 5.044 125.592 120.570 -0.036 0.000 2.339 43 I HA 0.247 4.403 4.170 -0.024 0.000 0.290 43 I C -2.092 174.002 176.117 -0.039 0.000 0.994 43 I CA -3.140 58.140 61.300 -0.034 0.000 1.191 43 I CB 0.756 38.736 38.000 -0.033 0.000 1.343 43 I HN 0.335 nan 8.210 nan 0.000 0.458 44 P HA 0.108 nan 4.420 nan 0.000 0.268 44 P C 0.120 177.399 177.300 -0.034 0.000 1.208 44 P CA 0.194 63.276 63.100 -0.030 0.000 0.777 44 P CB 0.401 32.087 31.700 -0.023 0.000 0.875 45 E N -2.338 117.841 120.200 -0.035 0.000 3.070 45 E HA -0.150 4.186 4.350 -0.024 0.000 0.285 45 E C -0.024 176.547 176.600 -0.048 0.000 0.972 45 E CA 1.162 57.542 56.400 -0.034 0.000 0.915 45 E CB -2.610 27.076 29.700 -0.023 0.000 1.466 45 E HN 0.707 nan 8.360 nan 0.000 0.432 46 T N -2.259 112.252 114.554 -0.072 0.000 2.945 46 T HA 0.640 4.976 4.350 -0.024 0.000 0.286 46 T C -2.463 172.136 174.700 -0.167 0.000 1.025 46 T CA -1.990 60.041 62.100 -0.115 0.000 1.039 46 T CB 2.341 71.132 68.868 -0.129 0.000 1.068 46 T HN -0.278 nan 8.240 nan 0.000 0.497 47 P HA 0.194 nan 4.420 nan 0.000 0.266 47 P C 0.504 177.583 177.300 -0.369 0.000 1.193 47 P CA -0.134 62.761 63.100 -0.341 0.000 0.770 47 P CB 0.403 31.701 31.700 -0.670 0.000 0.836 48 E N 1.032 121.120 120.200 -0.187 0.000 2.171 48 E HA -0.199 4.136 4.350 -0.024 0.000 0.197 48 E C 1.402 177.931 176.600 -0.119 0.000 0.997 48 E CA 1.490 57.824 56.400 -0.109 0.000 0.810 48 E CB -0.807 28.884 29.700 -0.015 0.000 0.738 48 E HN 0.673 nan 8.360 nan 0.000 0.467 49 F N -0.333 119.566 119.950 -0.086 0.000 2.502 49 F HA 0.108 4.639 4.527 0.006 0.000 0.298 49 F C 0.609 176.312 175.800 -0.162 0.000 1.111 49 F CA 0.011 57.922 58.000 -0.148 0.000 1.445 49 F CB -0.016 38.867 39.000 -0.195 0.000 1.081 49 F HN -0.202 nan 8.300 nan 0.000 0.558 50 I N 2.793 123.004 120.570 -0.598 0.000 2.311 50 I HA 0.051 4.207 4.170 -0.024 0.000 0.297 50 I C 1.258 177.279 176.117 -0.159 0.000 1.131 50 I CA 0.137 61.249 61.300 -0.315 0.000 1.289 50 I CB 0.301 38.107 38.000 -0.324 0.000 1.446 50 I HN 0.201 nan 8.210 nan 0.000 0.524 51 E N 4.982 125.129 120.200 -0.089 0.000 2.153 51 E HA 0.008 4.344 4.350 -0.024 0.000 0.194 51 E C 0.991 177.561 176.600 -0.050 0.000 0.988 51 E CA 1.288 57.649 56.400 -0.064 0.000 0.811 51 E CB 0.322 29.992 29.700 -0.050 0.000 0.746 51 E HN 0.899 nan 8.360 nan 0.000 0.466 52 G N -1.786 106.993 108.800 -0.034 0.000 2.403 52 G HA2 0.143 4.088 3.960 -0.024 0.000 0.223 52 G HA3 0.143 4.088 3.960 -0.024 0.000 0.223 52 G C -1.174 173.722 174.900 -0.006 0.000 1.287 52 G CA -0.404 44.682 45.100 -0.024 0.000 0.982 52 G HN 0.065 nan 8.290 nan 0.000 0.471 53 I N 0.915 121.478 120.570 -0.012 0.000 2.828 53 I HA 0.645 4.800 4.170 -0.024 0.000 0.302 53 I C -0.146 175.961 176.117 -0.016 0.000 1.101 53 I CA -1.217 60.076 61.300 -0.011 0.000 1.031 53 I CB 2.298 40.287 38.000 -0.017 0.000 1.231 53 I HN 0.740 nan 8.210 nan 0.000 0.427 54 I N 0.493 121.052 120.570 -0.018 0.000 2.693 54 I HA 0.581 4.737 4.170 -0.024 0.000 0.303 54 I C -0.731 175.372 176.117 -0.023 0.000 1.025 54 I CA -0.701 60.586 61.300 -0.020 0.000 1.086 54 I CB 1.902 39.889 38.000 -0.021 0.000 1.268 54 I HN 0.408 nan 8.210 nan 0.000 0.440 55 N N 4.984 123.671 118.700 -0.022 0.000 2.527 55 N HA 0.343 5.069 4.740 -0.024 0.000 0.236 55 N C -1.621 173.876 175.510 -0.021 0.000 0.999 55 N CA -0.403 52.634 53.050 -0.022 0.000 0.935 55 N CB 1.102 39.578 38.487 -0.019 0.000 1.132 55 N HN 0.715 nan 8.380 nan 0.000 0.511 56 L N 4.542 125.750 121.223 -0.024 0.000 2.295 56 L HA 0.501 4.827 4.340 -0.024 0.000 0.281 56 L C 0.367 177.225 176.870 -0.021 0.000 1.018 56 L CA -0.017 54.809 54.840 -0.023 0.000 0.841 56 L CB 0.179 42.222 42.059 -0.026 0.000 1.218 56 L HN 0.623 nan 8.230 nan 0.000 0.424 57 R N 4.133 124.623 120.500 -0.017 0.000 3.516 57 R HA -0.229 4.097 4.340 -0.024 0.000 0.271 57 R C 0.997 177.287 176.300 -0.016 0.000 1.098 57 R CA 0.715 56.806 56.100 -0.015 0.000 0.732 57 R CB -2.020 28.272 30.300 -0.013 0.000 1.152 57 R HN 1.218 nan 8.270 nan 0.000 0.455 58 G N -1.049 107.741 108.800 -0.017 0.000 2.175 58 G HA2 -0.298 3.648 3.960 -0.024 0.000 0.244 58 G HA3 -0.298 3.648 3.960 -0.024 0.000 0.244 58 G C -0.169 174.718 174.900 -0.022 0.000 0.982 58 G CA 0.470 45.559 45.100 -0.018 0.000 0.641 58 G HN 0.204 nan 8.290 nan 0.000 0.527 59 K N 0.620 121.005 120.400 -0.025 0.000 2.164 59 K HA 0.638 4.943 4.320 -0.024 0.000 0.258 59 K C 0.153 176.732 176.600 -0.035 0.000 0.951 59 K CA -1.259 55.008 56.287 -0.032 0.000 0.844 59 K CB 1.783 34.261 32.500 -0.037 0.000 1.099 59 K HN 0.065 nan 8.250 nan 0.000 0.435 60 I N 3.916 124.463 120.570 -0.039 0.000 2.452 60 I HA 0.190 4.345 4.170 -0.024 0.000 0.287 60 I C 0.362 176.447 176.117 -0.054 0.000 1.079 60 I CA -0.323 60.952 61.300 -0.041 0.000 1.387 60 I CB -0.339 37.637 38.000 -0.040 0.000 1.404 60 I HN 0.417 nan 8.210 nan 0.000 0.522 61 I N 9.140 129.681 120.570 -0.048 0.000 2.411 61 I HA 0.268 4.424 4.170 -0.024 0.000 0.284 61 I C -2.287 173.809 176.117 -0.034 0.000 1.012 61 I CA -1.891 59.375 61.300 -0.057 0.000 1.119 61 I CB 2.405 40.374 38.000 -0.051 0.000 1.261 61 I HN 0.266 nan 8.210 nan 0.000 0.448 62 P HA 0.136 nan 4.420 nan 0.000 0.276 62 P C -0.705 176.688 177.300 0.154 0.000 1.230 62 P CA -0.100 63.022 63.100 0.036 0.000 0.776 62 P CB 1.499 33.191 31.700 -0.014 0.000 0.888 63 V N 5.619 125.617 119.914 0.140 0.000 2.448 63 V HA 0.382 4.487 4.120 -0.024 0.000 0.295 63 V C 0.562 176.699 176.094 0.071 0.000 1.025 63 V CA -0.807 61.556 62.300 0.104 0.000 0.859 63 V CB 1.721 33.555 31.823 0.020 0.000 0.988 63 V HN 0.519 nan 8.190 nan 0.000 0.431 64 I N 3.214 123.790 120.570 0.011 0.000 2.392 64 I HA 0.456 4.611 4.170 -0.024 0.000 0.295 64 I C -0.277 175.751 176.117 -0.148 0.000 0.985 64 I CA -0.286 60.940 61.300 -0.123 0.000 1.221 64 I CB 1.474 39.247 38.000 -0.378 0.000 1.366 64 I HN 0.665 nan 8.210 nan 0.000 0.467 65 D N 7.408 127.730 120.400 -0.130 0.000 2.380 65 D HA 0.149 4.775 4.640 -0.024 0.000 0.230 65 D C 1.008 177.126 176.300 -0.303 0.000 1.154 65 D CA -0.087 53.814 54.000 -0.165 0.000 0.859 65 D CB 1.110 41.851 40.800 -0.099 0.000 1.045 65 D HN 0.614 nan 8.370 nan 0.000 0.495 66 L N 3.547 124.506 121.223 -0.441 0.000 2.083 66 L HA -0.173 4.153 4.340 -0.024 0.000 0.209 66 L C 2.358 178.740 176.870 -0.814 0.000 1.083 66 L CA 0.969 55.285 54.840 -0.873 0.000 0.752 66 L CB -0.183 41.401 42.059 -0.792 0.000 0.899 66 L HN 0.320 nan 8.230 nan 0.000 0.433 67 K N 0.373 120.548 120.400 -0.375 0.000 2.057 67 K HA -0.174 4.131 4.320 -0.024 0.000 0.207 67 K C 2.119 178.628 176.600 -0.152 0.000 1.049 67 K CA 1.329 57.506 56.287 -0.183 0.000 0.931 67 K CB -0.067 32.386 32.500 -0.078 0.000 0.714 67 K HN 0.300 nan 8.250 nan 0.000 0.440 68 K N 0.268 120.573 120.400 -0.158 0.000 2.103 68 K HA -0.097 4.208 4.320 -0.024 0.000 0.204 68 K C 2.210 178.734 176.600 -0.127 0.000 1.052 68 K CA 0.798 57.041 56.287 -0.073 0.000 0.945 68 K CB -0.023 32.477 32.500 -0.000 0.000 0.722 68 K HN -0.080 nan 8.250 nan 0.000 0.443 69 R N 0.757 121.040 120.500 -0.361 0.000 2.075 69 R HA -0.080 4.245 4.340 -0.024 0.000 0.232 69 R C 1.649 177.734 176.300 -0.358 0.000 1.126 69 R CA 1.583 57.295 56.100 -0.646 0.000 0.963 69 R CB -0.304 29.346 30.300 -1.083 0.000 0.858 69 R HN 0.094 nan 8.270 nan 0.000 0.435 70 F N -1.174 118.586 119.950 -0.316 0.000 2.619 70 F HA 0.384 4.898 4.527 -0.020 0.000 0.293 70 F C 1.464 177.238 175.800 -0.044 0.000 1.119 70 F CA 0.452 58.348 58.000 -0.173 0.000 1.445 70 F CB -0.490 38.398 39.000 -0.185 0.000 1.119 70 F HN 0.282 nan 8.300 nan 0.000 0.573 71 G N 1.419 110.283 108.800 0.107 0.000 2.203 71 G HA2 -0.266 3.680 3.960 -0.024 0.000 0.231 71 G HA3 -0.266 3.680 3.960 -0.024 0.000 0.231 71 G C 0.046 174.999 174.900 0.089 0.000 1.058 71 G CA -0.178 44.972 45.100 0.083 0.000 0.781 71 G HN 0.271 nan 8.290 nan 0.000 0.496 72 I N 0.878 121.500 120.570 0.086 0.000 2.532 72 I HA 0.494 4.649 4.170 -0.024 0.000 0.292 72 I C 1.561 177.712 176.117 0.058 0.000 1.014 72 I CA -0.321 61.034 61.300 0.092 0.000 1.340 72 I CB 1.160 39.230 38.000 0.116 0.000 1.422 72 I HN 0.214 nan 8.210 nan 0.000 0.528 73 G N 4.153 112.990 108.800 0.061 0.000 2.321 73 G HA2 -0.016 3.930 3.960 -0.024 0.000 0.237 73 G HA3 -0.016 3.930 3.960 -0.024 0.000 0.237 73 G C 0.216 175.138 174.900 0.037 0.000 1.282 73 G CA -0.437 44.690 45.100 0.045 0.000 0.886 73 G HN 0.510 nan 8.290 nan 0.000 0.528 74 K N 3.026 123.441 120.400 0.026 0.000 3.006 74 K HA 0.141 4.447 4.320 -0.024 0.000 0.262 74 K C 0.753 177.366 176.600 0.021 0.000 1.289 74 K CA 0.229 56.526 56.287 0.017 0.000 1.245 74 K CB -0.070 32.435 32.500 0.008 0.000 1.614 74 K HN 0.544 nan 8.250 nan 0.000 0.322 75 R N -1.469 119.050 120.500 0.032 0.000 2.854 75 R HA 0.597 4.923 4.340 -0.024 0.000 0.271 75 R C 0.575 176.902 176.300 0.045 0.000 0.994 75 R CA -0.569 55.552 56.100 0.035 0.000 0.945 75 R CB 1.729 32.051 30.300 0.037 0.000 1.194 75 R HN 0.307 nan 8.270 nan 0.000 0.476 76 G N 0.574 109.401 108.800 0.045 0.000 2.229 76 G HA2 -0.229 3.716 3.960 -0.024 0.000 0.189 76 G HA3 -0.229 3.716 3.960 -0.024 0.000 0.189 76 G C -0.052 174.878 174.900 0.050 0.000 1.000 76 G CA -0.398 44.738 45.100 0.060 0.000 0.663 76 G HN 0.429 nan 8.290 nan 0.000 0.493 77 K N 1.400 121.819 120.400 0.032 0.000 2.401 77 K HA 0.520 4.825 4.320 -0.024 0.000 0.278 77 K C 0.597 177.209 176.600 0.019 0.000 1.018 77 K CA 0.794 57.093 56.287 0.020 0.000 0.981 77 K CB 0.520 33.024 32.500 0.008 0.000 0.933 77 K HN 0.739 nan 8.250 nan 0.000 0.477 78 S N 2.215 117.923 115.700 0.014 0.000 2.800 78 S HA 0.210 4.666 4.470 -0.024 0.000 0.293 78 S C 0.459 175.061 174.600 0.003 0.000 1.209 78 S CA -0.936 57.271 58.200 0.012 0.000 0.884 78 S CB 0.834 64.047 63.200 0.021 0.000 1.244 78 S HN 0.644 nan 8.310 nan 0.000 0.540 79 K N 0.357 120.759 120.400 0.004 0.000 2.280 79 K HA -0.043 4.263 4.320 -0.024 0.000 0.202 79 K C 0.487 177.083 176.600 -0.006 0.000 1.047 79 K CA 1.433 57.720 56.287 -0.001 0.000 0.942 79 K CB -0.364 32.137 32.500 0.001 0.000 0.739 79 K HN 0.478 nan 8.250 nan 0.000 0.457 80 D N 0.559 120.955 120.400 -0.006 0.000 2.348 80 D HA -0.030 4.596 4.640 -0.024 0.000 0.216 80 D C 0.228 176.509 176.300 -0.031 0.000 0.970 80 D CA 0.432 54.420 54.000 -0.020 0.000 0.889 80 D CB 0.125 40.912 40.800 -0.022 0.000 0.912 80 D HN -0.047 nan 8.370 nan 0.000 0.524 81 S N 1.056 116.743 115.700 -0.021 0.000 2.558 81 S HA 0.142 4.597 4.470 -0.024 0.000 0.288 81 S C 0.696 175.272 174.600 -0.040 0.000 1.318 81 S CA 0.059 58.242 58.200 -0.028 0.000 1.056 81 S CB 1.071 64.258 63.200 -0.021 0.000 0.853 81 S HN 0.097 nan 8.310 nan 0.000 0.505 82 R N 0.925 121.392 120.500 -0.056 0.000 2.831 82 R HA 0.559 4.884 4.340 -0.024 0.000 0.266 82 R C -1.107 175.142 176.300 -0.085 0.000 1.051 82 R CA -0.741 55.320 56.100 -0.065 0.000 0.943 82 R CB 1.004 31.262 30.300 -0.070 0.000 1.228 82 R HN 0.533 nan 8.270 nan 0.000 0.467 83 I N 2.296 122.818 120.570 -0.079 0.000 2.411 83 I HA 0.386 4.541 4.170 -0.024 0.000 0.284 83 I C 0.060 176.121 176.117 -0.093 0.000 1.012 83 I CA -0.479 60.768 61.300 -0.088 0.000 1.119 83 I CB 1.411 39.376 38.000 -0.059 0.000 1.261 83 I HN 0.282 nan 8.210 nan 0.000 0.448 84 I N 6.606 127.093 120.570 -0.138 0.000 2.379 84 I HA 0.186 4.341 4.170 -0.024 0.000 0.290 84 I C 0.030 176.101 176.117 -0.078 0.000 1.063 84 I CA -0.449 60.776 61.300 -0.125 0.000 1.351 84 I CB 0.519 38.386 38.000 -0.222 0.000 1.410 84 I HN 0.315 nan 8.210 nan 0.000 0.505 85 I N 8.010 128.555 120.570 -0.042 0.000 2.352 85 I HA 0.220 4.375 4.170 -0.024 0.000 0.290 85 I C 0.467 176.560 176.117 -0.040 0.000 1.036 85 I CA -0.032 61.242 61.300 -0.043 0.000 1.336 85 I CB 0.694 38.672 38.000 -0.036 0.000 1.407 85 I HN 0.333 nan 8.210 nan 0.000 0.497 86 V N 3.504 123.364 119.914 -0.090 0.000 3.182 86 V HA 0.703 4.808 4.120 -0.024 0.000 0.311 86 V C -0.535 175.369 176.094 -0.317 0.000 1.221 86 V CA -0.789 61.440 62.300 -0.118 0.000 1.060 86 V CB 2.398 34.226 31.823 0.009 0.000 1.164 86 V HN 0.798 nan 8.190 nan 0.000 0.466 87 E N 0.209 120.234 120.200 -0.290 0.000 2.246 87 E HA 0.642 4.978 4.350 -0.024 0.000 0.266 87 E C -1.824 174.719 176.600 -0.094 0.000 0.880 87 E CA -0.727 55.516 56.400 -0.263 0.000 0.762 87 E CB 1.996 31.491 29.700 -0.341 0.000 1.180 87 E HN 0.768 nan 8.360 nan 0.000 0.416 88 I N 5.759 126.281 120.570 -0.081 0.000 2.439 88 I HA 0.230 4.386 4.170 -0.024 0.000 0.285 88 I C 0.064 176.150 176.117 -0.052 0.000 1.021 88 I CA -0.763 60.519 61.300 -0.029 0.000 1.091 88 I CB 1.394 39.425 38.000 0.052 0.000 1.242 88 I HN 0.757 nan 8.210 nan 0.000 0.439 89 L N 6.761 127.951 121.223 -0.056 0.000 3.660 89 L HA -0.276 4.050 4.340 -0.024 0.000 0.440 89 L C 1.202 178.044 176.870 -0.047 0.000 1.262 89 L CA 0.782 55.593 54.840 -0.048 0.000 0.837 89 L CB -1.670 40.386 42.059 -0.006 0.000 1.689 89 L HN 1.162 nan 8.230 nan 0.000 0.890 90 G N -1.531 107.238 108.800 -0.052 0.000 2.155 90 G HA2 -0.279 3.667 3.960 -0.024 0.000 0.257 90 G HA3 -0.279 3.667 3.960 -0.024 0.000 0.257 90 G C 0.232 175.087 174.900 -0.074 0.000 0.983 90 G CA 0.667 45.738 45.100 -0.050 0.000 0.676 90 G HN 0.468 nan 8.290 nan 0.000 0.528 91 Q N -0.073 119.666 119.800 -0.102 0.000 2.342 91 Q HA 0.440 4.766 4.340 -0.024 0.000 0.267 91 Q C 0.154 176.050 176.000 -0.173 0.000 1.038 91 Q CA -0.651 55.073 55.803 -0.132 0.000 0.832 91 Q CB 1.530 30.179 28.738 -0.149 0.000 1.323 91 Q HN 0.391 nan 8.270 nan 0.000 0.448 92 K N 0.927 121.223 120.400 -0.174 0.000 2.350 92 K HA 0.562 4.867 4.320 -0.024 0.000 0.279 92 K C -0.544 175.946 176.600 -0.183 0.000 1.027 92 K CA -0.017 56.156 56.287 -0.189 0.000 0.969 92 K CB 0.773 33.181 32.500 -0.153 0.000 0.954 92 K HN 0.656 nan 8.250 nan 0.000 0.474 93 A N 1.577 124.312 122.820 -0.142 0.000 2.556 93 A HA 0.730 5.036 4.320 -0.024 0.000 0.294 93 A C -0.678 176.915 177.584 0.015 0.000 1.091 93 A CA -0.674 51.327 52.037 -0.059 0.000 0.704 93 A CB 1.997 20.998 19.000 0.002 0.000 1.300 93 A HN 0.691 nan 8.150 nan 0.000 0.406 94 G N 0.195 109.044 108.800 0.083 0.000 2.461 94 G HA2 0.598 4.544 3.960 -0.024 0.000 0.323 94 G HA3 0.598 4.544 3.960 -0.024 0.000 0.323 94 G C -1.049 173.866 174.900 0.025 0.000 1.229 94 G CA -0.507 44.609 45.100 0.027 0.000 0.941 94 G HN 0.663 nan 8.290 nan 0.000 0.477 95 L N 2.744 123.931 121.223 -0.059 0.000 2.325 95 L HA 0.464 4.790 4.340 -0.024 0.000 0.281 95 L C -0.103 176.663 176.870 -0.175 0.000 1.004 95 L CA -0.800 53.961 54.840 -0.132 0.000 0.823 95 L CB 2.069 44.024 42.059 -0.174 0.000 1.236 95 L HN 0.344 nan 8.230 nan 0.000 0.415 96 I N 4.084 124.559 120.570 -0.159 0.000 2.496 96 I HA 0.243 4.399 4.170 -0.024 0.000 0.285 96 I C 0.165 176.185 176.117 -0.161 0.000 1.080 96 I CA -0.227 60.989 61.300 -0.140 0.000 1.404 96 I CB 1.198 39.136 38.000 -0.105 0.000 1.403 96 I HN 0.396 nan 8.210 nan 0.000 0.539 97 V N 2.073 121.904 119.914 -0.138 0.000 3.007 97 V HA 0.449 4.554 4.120 -0.024 0.000 0.311 97 V C -0.041 176.048 176.094 -0.009 0.000 1.120 97 V CA -0.727 61.531 62.300 -0.071 0.000 0.980 97 V CB 1.988 33.689 31.823 -0.204 0.000 1.033 97 V HN 0.597 nan 8.190 nan 0.000 0.429 98 D N 2.017 122.456 120.400 0.064 0.000 2.183 98 D HA 0.377 5.003 4.640 -0.024 0.000 0.203 98 D C 0.751 177.050 176.300 -0.003 0.000 0.969 98 D CA 2.122 56.151 54.000 0.049 0.000 0.842 98 D CB 0.591 41.453 40.800 0.104 0.000 0.957 98 D HN 1.233 nan 8.370 nan 0.000 0.484 99 A N -0.701 122.094 122.820 -0.041 0.000 2.586 99 A HA 0.393 4.699 4.320 -0.024 0.000 0.296 99 A C -1.405 176.049 177.584 -0.217 0.000 1.040 99 A CA -0.678 51.231 52.037 -0.213 0.000 0.701 99 A CB 0.977 19.707 19.000 -0.451 0.000 1.277 99 A HN -0.140 nan 8.150 nan 0.000 0.413 100 V N 4.669 124.491 119.914 -0.152 0.000 2.339 100 V HA 0.231 4.337 4.120 -0.024 0.000 0.261 100 V C 1.044 177.078 176.094 -0.100 0.000 1.058 100 V CA -0.162 62.119 62.300 -0.031 0.000 0.897 100 V CB 0.030 31.867 31.823 0.022 0.000 1.052 100 V HN 0.984 nan 8.190 nan 0.000 0.480 101 H N 3.748 122.891 119.070 0.121 0.000 2.294 101 H HA 0.122 4.663 4.556 -0.024 0.000 0.306 101 H C 0.852 176.219 175.328 0.065 0.000 1.065 101 H CA 1.293 57.388 56.048 0.079 0.000 1.343 101 H CB 0.684 30.486 29.762 0.066 0.000 1.396 101 H HN 0.794 nan 8.280 nan 0.000 0.506 102 E N -0.162 120.154 120.200 0.194 0.000 2.458 102 E HA 0.504 4.840 4.350 -0.024 0.000 0.278 102 E C -1.512 175.153 176.600 0.109 0.000 1.004 102 E CA -0.854 55.620 56.400 0.123 0.000 0.823 102 E CB 2.328 32.087 29.700 0.098 0.000 1.396 102 E HN -0.165 nan 8.360 nan 0.000 0.463 103 V N 1.960 121.925 119.914 0.084 0.000 2.409 103 V HA 0.378 4.483 4.120 -0.024 0.000 0.290 103 V C -0.145 175.985 176.094 0.061 0.000 1.017 103 V CA -0.582 61.765 62.300 0.078 0.000 0.841 103 V CB 0.713 32.580 31.823 0.073 0.000 1.003 103 V HN 0.616 nan 8.190 nan 0.000 0.426 104 I N 3.613 124.216 120.570 0.057 0.000 2.530 104 I HA 0.767 4.923 4.170 -0.024 0.000 0.297 104 I C -2.640 173.500 176.117 0.039 0.000 1.011 104 I CA -2.593 58.732 61.300 0.041 0.000 1.107 104 I CB 2.654 40.671 38.000 0.028 0.000 1.285 104 I HN 0.330 nan 8.210 nan 0.000 0.436 105 P HA 0.470 nan 4.420 nan 0.000 0.284 105 P C -0.910 176.402 177.300 0.021 0.000 1.253 105 P CA -0.167 62.952 63.100 0.031 0.000 0.800 105 P CB 1.566 33.285 31.700 0.031 0.000 0.961 106 I N -1.797 118.784 120.570 0.018 0.000 2.913 106 I HA 0.494 4.650 4.170 -0.024 0.000 0.302 106 I C -0.988 175.132 176.117 0.005 0.000 1.246 106 I CA -1.209 60.097 61.300 0.009 0.000 1.010 106 I CB 2.458 40.462 38.000 0.006 0.000 1.259 106 I HN 0.019 nan 8.210 nan 0.000 0.434 107 D N 3.887 124.286 120.400 -0.001 0.000 2.358 107 D HA 0.011 4.637 4.640 -0.024 0.000 0.258 107 D C 0.945 177.241 176.300 -0.007 0.000 1.223 107 D CA 0.483 54.479 54.000 -0.005 0.000 0.886 107 D CB 1.280 42.075 40.800 -0.008 0.000 1.120 107 D HN 0.824 nan 8.370 nan 0.000 0.482 108 E N 3.351 123.545 120.200 -0.010 0.000 2.273 108 E HA -0.228 4.108 4.350 -0.024 0.000 0.198 108 E C 0.555 177.149 176.600 -0.011 0.000 1.002 108 E CA 0.787 57.181 56.400 -0.010 0.000 0.828 108 E CB 0.238 29.927 29.700 -0.018 0.000 0.747 108 E HN 0.447 nan 8.360 nan 0.000 0.491 109 N N 0.099 118.791 118.700 -0.013 0.000 2.461 109 N HA -0.065 4.661 4.740 -0.024 0.000 0.188 109 N C 1.494 176.997 175.510 -0.012 0.000 1.134 109 N CA 0.843 53.885 53.050 -0.013 0.000 0.878 109 N CB 0.449 38.927 38.487 -0.016 0.000 0.972 109 N HN 0.153 nan 8.380 nan 0.000 0.456 110 S N -0.043 115.650 115.700 -0.011 0.000 2.558 110 S HA 0.167 4.623 4.470 -0.024 0.000 0.217 110 S C 0.753 175.346 174.600 -0.013 0.000 0.975 110 S CA -0.357 57.835 58.200 -0.012 0.000 0.912 110 S CB -0.168 63.024 63.200 -0.012 0.000 0.776 110 S HN 0.093 nan 8.310 nan 0.000 0.526 111 I N 2.801 123.365 120.570 -0.010 0.000 2.436 111 I HA 0.206 4.361 4.170 -0.024 0.000 0.289 111 I C 0.162 176.274 176.117 -0.008 0.000 1.083 111 I CA -0.009 61.286 61.300 -0.008 0.000 1.372 111 I CB 0.547 38.546 38.000 -0.002 0.000 1.408 111 I HN 0.261 nan 8.210 nan 0.000 0.516 112 E N 8.463 128.656 120.200 -0.011 0.000 2.242 112 E HA 0.340 4.675 4.350 -0.024 0.000 0.275 112 E C -2.255 174.341 176.600 -0.007 0.000 1.002 112 E CA -1.929 54.465 56.400 -0.011 0.000 0.841 112 E CB 0.888 30.579 29.700 -0.015 0.000 1.109 112 E HN 0.343 nan 8.360 nan 0.000 0.394 113 P HA 0.076 nan 4.420 nan 0.000 0.271 113 P C -2.474 174.823 177.300 -0.006 0.000 1.218 113 P CA -1.180 61.919 63.100 -0.001 0.000 0.780 113 P CB -0.122 31.578 31.700 -0.000 0.000 0.901 114 P HA 0.227 nan 4.420 nan 0.000 0.274 114 P C -2.213 175.079 177.300 -0.013 0.000 1.231 114 P CA -1.381 61.712 63.100 -0.011 0.000 0.790 114 P CB -0.881 30.813 31.700 -0.010 0.000 0.951 115 P HA 0.171 nan 4.420 nan 0.000 0.273 115 P C -1.969 175.320 177.300 -0.018 0.000 1.250 115 P CA -1.380 61.711 63.100 -0.016 0.000 0.793 115 P CB -0.860 30.830 31.700 -0.017 0.000 1.011 116 P HA -0.098 nan 4.420 nan 0.000 0.216 116 P C -0.060 177.224 177.300 -0.027 0.000 1.150 116 P CA 1.325 64.411 63.100 -0.023 0.000 0.843 116 P CB 0.072 31.759 31.700 -0.021 0.000 0.787 117 V N -1.485 118.416 119.914 -0.022 0.000 2.483 117 V HA 0.478 4.584 4.120 -0.024 0.000 0.297 117 V C 0.147 176.231 176.094 -0.016 0.000 1.027 117 V CA -0.339 61.949 62.300 -0.019 0.000 0.855 117 V CB 1.515 33.328 31.823 -0.015 0.000 0.995 117 V HN -0.013 nan 8.190 nan 0.000 0.424 118 T N 1.993 116.538 114.554 -0.014 0.000 2.565 118 T HA 0.257 4.593 4.350 -0.024 0.000 0.266 118 T C 1.419 176.117 174.700 -0.003 0.000 0.905 118 T CA 0.664 62.757 62.100 -0.013 0.000 1.122 118 T CB 1.633 70.488 68.868 -0.021 0.000 1.437 118 T HN 0.591 nan 8.240 nan 0.000 0.506 119 T N 1.789 116.341 114.554 -0.003 0.000 2.665 119 T HA 0.032 4.368 4.350 -0.024 0.000 0.268 119 T C 1.059 175.783 174.700 0.041 0.000 1.035 119 T CA 1.958 64.070 62.100 0.021 0.000 1.151 119 T CB -0.708 68.169 68.868 0.015 0.000 0.862 119 T HN 0.632 nan 8.240 nan 0.000 0.438 120 I N -1.846 118.732 120.570 0.013 0.000 3.002 120 I HA 0.530 4.686 4.170 -0.024 0.000 0.310 120 I C -0.798 175.322 176.117 0.004 0.000 1.087 120 I CA -1.390 59.906 61.300 -0.006 0.000 1.017 120 I CB 1.494 39.363 38.000 -0.219 0.000 1.226 120 I HN -0.269 nan 8.210 nan 0.000 0.443 121 D N 3.098 123.533 120.400 0.060 0.000 2.658 121 D HA -0.091 4.535 4.640 -0.024 0.000 0.230 121 D C 1.470 177.708 176.300 -0.103 0.000 1.118 121 D CA 0.966 54.940 54.000 -0.043 0.000 0.848 121 D CB 1.283 42.001 40.800 -0.136 0.000 1.160 121 D HN 0.840 nan 8.370 nan 0.000 0.497 122 T N 1.625 116.117 114.554 -0.104 0.000 2.946 122 T HA -0.154 4.182 4.350 -0.024 0.000 0.271 122 T C 1.799 176.434 174.700 -0.109 0.000 1.104 122 T CA 1.043 63.096 62.100 -0.078 0.000 1.114 122 T CB -0.117 68.717 68.868 -0.057 0.000 0.867 122 T HN 0.403 nan 8.240 nan 0.000 0.513 123 A N 0.662 123.317 122.820 -0.275 0.000 2.076 123 A HA 0.149 4.455 4.320 -0.024 0.000 0.220 123 A C 1.507 178.990 177.584 -0.168 0.000 1.160 123 A CA 0.902 52.746 52.037 -0.323 0.000 0.653 123 A CB -0.815 17.796 19.000 -0.649 0.000 0.801 123 A HN 0.598 nan 8.150 nan 0.000 0.455 124 F N -1.418 118.568 119.950 0.059 0.000 2.678 124 F HA 0.291 4.803 4.527 -0.026 0.000 0.305 124 F C 0.156 175.950 175.800 -0.009 0.000 1.090 124 F CA -0.712 57.311 58.000 0.038 0.000 1.272 124 F CB 0.279 39.210 39.000 -0.114 0.000 1.060 124 F HN -0.143 nan 8.300 nan 0.000 0.576 125 V N 0.720 120.710 119.914 0.127 0.000 2.384 125 V HA 0.204 4.310 4.120 -0.024 0.000 0.287 125 V C 0.951 177.097 176.094 0.087 0.000 1.020 125 V CA -0.698 61.652 62.300 0.083 0.000 0.850 125 V CB 1.832 33.673 31.823 0.029 0.000 0.987 125 V HN 0.216 nan 8.190 nan 0.000 0.436 126 E N 3.784 124.040 120.200 0.094 0.000 2.060 126 E HA 0.267 4.603 4.350 -0.024 0.000 0.189 126 E C 0.805 177.436 176.600 0.051 0.000 0.974 126 E CA 1.108 57.556 56.400 0.081 0.000 0.808 126 E CB 0.504 30.258 29.700 0.090 0.000 0.768 126 E HN 0.864 nan 8.360 nan 0.000 0.453 127 G N -0.196 108.628 108.800 0.040 0.000 2.495 127 G HA2 0.433 4.379 3.960 -0.024 0.000 0.294 127 G HA3 0.433 4.379 3.960 -0.024 0.000 0.294 127 G C -1.530 173.372 174.900 0.002 0.000 1.397 127 G CA -0.798 44.313 45.100 0.018 0.000 0.790 127 G HN 0.096 nan 8.290 nan 0.000 0.486 128 I N 0.989 121.552 120.570 -0.013 0.000 2.418 128 I HA 0.597 4.753 4.170 -0.024 0.000 0.287 128 I C 0.400 176.497 176.117 -0.033 0.000 1.008 128 I CA -0.780 60.500 61.300 -0.033 0.000 1.104 128 I CB 1.398 39.374 38.000 -0.041 0.000 1.264 128 I HN 0.711 nan 8.210 nan 0.000 0.438 129 A N 7.019 129.813 122.820 -0.043 0.000 2.281 129 A HA 0.798 5.104 4.320 -0.024 0.000 0.329 129 A C -0.446 177.107 177.584 -0.052 0.000 1.122 129 A CA -0.699 51.315 52.037 -0.038 0.000 0.850 129 A CB 1.273 20.255 19.000 -0.030 0.000 1.207 129 A HN 0.721 nan 8.150 nan 0.000 0.495 130 K N 1.056 121.431 120.400 -0.042 0.000 2.545 130 K HA 0.528 4.834 4.320 -0.024 0.000 0.252 130 K C -1.473 175.103 176.600 -0.040 0.000 0.948 130 K CA -0.300 55.959 56.287 -0.046 0.000 0.827 130 K CB 2.134 34.609 32.500 -0.040 0.000 1.128 130 K HN 0.642 nan 8.250 nan 0.000 0.429 131 T N 1.905 116.431 114.554 -0.047 0.000 2.876 131 T HA 0.207 4.543 4.350 -0.024 0.000 0.289 131 T C -0.104 174.573 174.700 -0.039 0.000 1.014 131 T CA -0.373 61.704 62.100 -0.038 0.000 0.986 131 T CB 1.505 70.351 68.868 -0.037 0.000 1.021 131 T HN 0.696 nan 8.240 nan 0.000 0.458 132 D N 1.202 121.584 120.400 -0.030 0.000 3.771 132 D HA -0.185 4.440 4.640 -0.024 0.000 0.145 132 D C 0.185 176.466 176.300 -0.031 0.000 0.892 132 D CA 1.258 55.241 54.000 -0.029 0.000 1.080 132 D CB -0.409 40.370 40.800 -0.034 0.000 0.498 132 D HN 0.642 nan 8.370 nan 0.000 0.499 133 D N 1.190 121.569 120.400 -0.035 0.000 2.643 133 D HA 0.123 4.749 4.640 -0.024 0.000 0.244 133 D C -0.503 175.770 176.300 -0.045 0.000 1.257 133 D CA 0.100 54.079 54.000 -0.035 0.000 0.831 133 D CB 0.077 40.858 40.800 -0.030 0.000 1.043 133 D HN 0.056 nan 8.370 nan 0.000 0.488 134 K N 0.383 120.750 120.400 -0.054 0.000 2.208 134 K HA 0.375 4.681 4.320 -0.024 0.000 0.247 134 K C -0.024 176.527 176.600 -0.081 0.000 0.953 134 K CA -0.750 55.494 56.287 -0.072 0.000 0.837 134 K CB 2.565 35.015 32.500 -0.083 0.000 1.131 134 K HN 0.111 nan 8.250 nan 0.000 0.431 135 M N 3.368 122.906 119.600 -0.103 0.000 2.209 135 M HA 0.401 4.867 4.480 -0.024 0.000 0.355 135 M C -1.191 175.004 176.300 -0.175 0.000 1.171 135 M CA -0.375 54.853 55.300 -0.120 0.000 1.069 135 M CB 0.451 32.980 32.600 -0.117 0.000 1.622 135 M HN 0.487 nan 8.290 nan 0.000 0.459 136 I N 6.534 127.007 120.570 -0.162 0.000 2.411 136 I HA 0.345 4.501 4.170 -0.024 0.000 0.284 136 I C -0.741 175.264 176.117 -0.186 0.000 1.012 136 I CA -0.622 60.551 61.300 -0.211 0.000 1.119 136 I CB 1.526 39.434 38.000 -0.153 0.000 1.261 136 I HN 0.718 nan 8.210 nan 0.000 0.448 137 I N 6.716 127.123 120.570 -0.271 0.000 2.396 137 I HA 0.202 4.358 4.170 -0.024 0.000 0.289 137 I C 0.198 176.299 176.117 -0.028 0.000 1.056 137 I CA -0.120 61.098 61.300 -0.136 0.000 1.365 137 I CB 0.689 38.614 38.000 -0.125 0.000 1.407 137 I HN 0.403 nan 8.210 nan 0.000 0.509 138 I N 7.747 128.329 120.570 0.021 0.000 2.352 138 I HA 0.211 4.367 4.170 -0.024 0.000 0.290 138 I C 0.282 176.481 176.117 0.137 0.000 1.036 138 I CA -0.259 61.089 61.300 0.079 0.000 1.336 138 I CB 0.530 38.569 38.000 0.065 0.000 1.407 138 I HN 0.405 nan 8.210 nan 0.000 0.497 139 I N 6.825 127.524 120.570 0.214 0.000 2.529 139 I HA 0.086 4.242 4.170 -0.024 0.000 0.284 139 I C 0.582 176.833 176.117 0.222 0.000 1.082 139 I CA -0.105 61.344 61.300 0.250 0.000 1.406 139 I CB 0.618 38.837 38.000 0.365 0.000 1.405 139 I HN 0.542 nan 8.210 nan 0.000 0.548 140 K N 6.354 126.888 120.400 0.223 0.000 2.248 140 K HA 0.327 4.633 4.320 -0.024 0.000 0.281 140 K C 0.417 177.157 176.600 0.234 0.000 1.054 140 K CA -0.491 55.916 56.287 0.199 0.000 0.903 140 K CB 0.930 33.541 32.500 0.184 0.000 1.077 140 K HN 0.637 nan 8.250 nan 0.000 0.474 141 L N 3.216 124.546 121.223 0.178 0.000 2.270 141 L HA -0.067 4.259 4.340 -0.024 0.000 0.210 141 L C 2.164 179.135 176.870 0.168 0.000 1.104 141 L CA 0.554 55.502 54.840 0.181 0.000 0.804 141 L CB -0.547 41.597 42.059 0.141 0.000 0.937 141 L HN 0.872 nan 8.230 nan 0.000 0.450 142 H N 0.748 119.748 119.070 -0.116 0.000 2.267 142 H HA -0.256 4.285 4.556 -0.024 0.000 0.291 142 H C 1.324 176.464 175.328 -0.312 0.000 1.094 142 H CA 2.153 57.962 56.048 -0.398 0.000 1.227 142 H CB 0.070 29.266 29.762 -0.944 0.000 1.351 142 H HN 0.257 nan 8.280 nan 0.000 0.483 143 F N -0.076 120.045 119.950 0.284 0.000 2.641 143 F HA 0.154 4.665 4.527 -0.026 0.000 0.302 143 F C 1.605 177.597 175.800 0.319 0.000 1.098 143 F CA -0.149 57.968 58.000 0.194 0.000 1.318 143 F CB -0.080 38.930 39.000 0.017 0.000 1.035 143 F HN 0.112 nan 8.300 nan 0.000 0.551 144 L N -1.011 120.465 121.223 0.422 0.000 2.129 144 L HA -0.230 4.096 4.340 -0.024 0.000 0.212 144 L C 1.624 178.471 176.870 -0.038 0.000 1.087 144 L CA 1.716 56.644 54.840 0.147 0.000 0.757 144 L CB -0.492 41.551 42.059 -0.026 0.000 0.896 144 L HN 0.153 nan 8.230 nan 0.000 0.434 145 F N -1.179 118.916 119.950 0.242 0.000 2.695 145 F HA 0.128 4.636 4.527 -0.033 0.000 0.303 145 F C 1.234 177.207 175.800 0.288 0.000 1.091 145 F CA -0.226 57.944 58.000 0.283 0.000 1.300 145 F CB 0.237 39.353 39.000 0.192 0.000 1.071 145 F HN -0.052 nan 8.300 nan 0.000 0.578 146 E N 1.856 122.300 120.200 0.406 0.000 2.070 146 E HA 0.227 4.563 4.350 -0.024 0.000 0.282 146 E C -0.902 175.846 176.600 0.247 0.000 1.104 146 E CA -0.238 56.349 56.400 0.311 0.000 0.876 146 E CB 0.762 30.641 29.700 0.299 0.000 1.055 146 E HN -0.125 nan 8.360 nan 0.000 0.401 147 V N 4.433 124.492 119.914 0.242 0.000 2.333 147 V HA 0.298 4.404 4.120 -0.024 0.000 0.274 147 V C 0.966 177.135 176.094 0.126 0.000 1.028 147 V CA 0.568 62.995 62.300 0.212 0.000 0.851 147 V CB -0.176 31.791 31.823 0.239 0.000 1.000 147 V HN 1.054 nan 8.190 nan 0.000 0.456 148 N N 3.964 122.715 118.700 0.084 0.000 1.192 148 N HA -0.259 4.467 4.740 -0.024 0.000 0.127 148 N C 1.553 177.082 175.510 0.033 0.000 0.811 148 N CA 1.631 54.706 53.050 0.042 0.000 0.897 148 N CB -1.592 36.921 38.487 0.044 0.000 1.110 148 N HN 1.337 nan 8.380 nan 0.000 0.573 149 G N -0.325 108.494 108.800 0.032 0.000 2.920 149 G HA2 0.340 4.286 3.960 -0.024 0.000 0.208 149 G HA3 0.340 4.286 3.960 -0.024 0.000 0.208 149 G C 0.587 175.525 174.900 0.063 0.000 1.159 149 G CA 1.573 46.691 45.100 0.031 0.000 0.784 149 G HN 0.930 nan 8.290 nan 0.000 0.535 150 K N 0.580 121.030 120.400 0.082 0.000 2.328 150 K HA 0.338 4.644 4.320 -0.024 0.000 0.246 150 K C -0.663 176.020 176.600 0.140 0.000 0.955 150 K CA -0.689 55.657 56.287 0.097 0.000 0.817 150 K CB 1.410 33.955 32.500 0.075 0.000 1.208 150 K HN -0.075 nan 8.250 nan 0.000 0.432 151 E N 2.696 122.982 120.200 0.144 0.000 2.229 151 E HA 0.074 4.409 4.350 -0.024 0.000 0.283 151 E C -0.526 176.170 176.600 0.160 0.000 1.030 151 E CA -0.447 56.064 56.400 0.186 0.000 0.836 151 E CB 1.112 30.904 29.700 0.153 0.000 1.068 151 E HN 0.354 nan 8.360 nan 0.000 0.401 152 M N 3.980 123.717 119.600 0.229 0.000 2.144 152 M HA 0.078 4.544 4.480 -0.024 0.000 0.356 152 M C -0.003 176.384 176.300 0.145 0.000 1.217 152 M CA -0.206 55.195 55.300 0.169 0.000 1.087 152 M CB 0.162 32.854 32.600 0.154 0.000 1.609 152 M HN 0.547 nan 8.290 nan 0.000 0.467 153 L N 3.093 124.346 121.223 0.049 0.000 4.988 153 L HA -0.310 4.015 4.340 -0.024 0.000 0.439 153 L C 0.786 177.599 176.870 -0.096 0.000 1.080 153 L CA 1.359 56.192 54.840 -0.011 0.000 1.018 153 L CB -2.710 39.355 42.059 0.009 0.000 1.945 153 L HN 0.812 nan 8.230 nan 0.000 0.782 154 L N 0.237 121.404 121.223 -0.094 0.000 1.947 154 L HA 0.182 4.507 4.340 -0.024 0.000 0.211 154 L C 1.892 178.704 176.870 -0.096 0.000 1.098 154 L CA 2.132 56.868 54.840 -0.174 0.000 0.767 154 L CB -0.783 41.228 42.059 -0.079 0.000 0.891 154 L HN 0.455 nan 8.230 nan 0.000 0.436 155 N N 0.000 118.682 118.700 -0.031 0.000 1.763 155 N HA 0.000 4.726 4.740 -0.024 0.000 0.220 155 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 155 N CB 0.000 38.502 38.487 0.025 0.000 1.341 155 N HN 0.000 nan 8.380 nan 0.000 0.667