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 1y13_1_A DATA FIRST_RESID 11 DATA SEQUENCE NSSAEVSVES PSFSFNCAHF IAYNGFRETL HGHNYNVSLK VRGYVRDDGY DATA SEQUENCE VIDFSILKEK VKKVCNKLDH HFILPIYSDV LKFENVKNNI KIICEDNSEY DATA SEQUENCE SFPERDCIKL PIKHSSTEEI GQYILNQLIE EXDVSLLKSR HIHYIEISVS DATA SEQUENCE ESPTQKAIVH KYI 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.540 175.510 0.050 0.000 1.280 11 N CA 0.000 53.071 53.050 0.034 0.000 0.885 11 N CB 0.000 38.502 38.487 0.025 0.000 1.341 12 S N -0.277 115.478 115.700 0.092 0.000 2.505 12 S HA 0.149 4.619 4.470 0.001 0.000 0.216 12 S C 0.566 175.253 174.600 0.145 0.000 1.018 12 S CA 0.314 58.597 58.200 0.137 0.000 0.911 12 S CB -0.272 63.033 63.200 0.175 0.000 0.818 12 S HN 0.693 nan 8.310 nan 0.000 0.497 13 S N 1.573 117.293 115.700 0.032 0.000 2.568 13 S HA 0.639 5.110 4.470 0.001 0.000 0.282 13 S C -0.068 174.450 174.600 -0.135 0.000 1.338 13 S CA -0.087 57.945 58.200 -0.280 0.000 1.045 13 S CB 0.760 63.788 63.200 -0.287 0.000 0.873 13 S HN 1.044 nan 8.310 nan 0.000 0.516 14 A N 2.338 125.058 122.820 -0.168 0.000 2.498 14 A HA 0.742 5.062 4.320 0.001 0.000 0.298 14 A C -0.803 176.728 177.584 -0.088 0.000 1.075 14 A CA -0.970 51.021 52.037 -0.077 0.000 0.714 14 A CB 1.336 20.321 19.000 -0.026 0.000 1.299 14 A HN 0.895 nan 8.150 nan 0.000 0.407 15 E N -0.113 120.062 120.200 -0.043 0.000 2.227 15 E HA 0.593 4.943 4.350 0.001 0.000 0.268 15 E C -0.890 175.720 176.600 0.017 0.000 0.907 15 E CA -0.978 55.407 56.400 -0.025 0.000 0.786 15 E CB 2.499 32.193 29.700 -0.010 0.000 1.191 15 E HN 0.701 nan 8.360 nan 0.000 0.411 16 V N -0.913 119.019 119.914 0.030 0.000 2.769 16 V HA 0.851 4.971 4.120 0.001 0.000 0.312 16 V C -0.478 175.705 176.094 0.149 0.000 1.061 16 V CA -0.730 61.646 62.300 0.126 0.000 0.931 16 V CB 1.590 33.438 31.823 0.042 0.000 1.010 16 V HN 0.755 nan 8.190 nan 0.000 0.433 17 S N 2.215 118.041 115.700 0.210 0.000 2.564 17 S HA 0.926 5.397 4.470 0.001 0.000 0.274 17 S C -0.694 173.979 174.600 0.121 0.000 1.124 17 S CA -0.302 57.978 58.200 0.133 0.000 0.869 17 S CB 1.609 64.856 63.200 0.079 0.000 1.105 17 S HN 2.223 nan 8.310 nan 0.000 0.472 18 V N -0.893 119.093 119.914 0.119 0.000 2.735 18 V HA 0.967 5.087 4.120 0.001 0.000 0.310 18 V C -0.874 175.389 176.094 0.282 0.000 1.061 18 V CA -0.701 61.694 62.300 0.159 0.000 0.913 18 V CB 1.193 33.148 31.823 0.220 0.000 1.005 18 V HN 1.243 nan 8.190 nan 0.000 0.428 19 E N 2.302 122.640 120.200 0.230 0.000 2.352 19 E HA 0.763 5.113 4.350 0.001 0.000 0.280 19 E C -1.354 175.110 176.600 -0.227 0.000 0.930 19 E CA -0.649 55.837 56.400 0.144 0.000 0.765 19 E CB 2.238 31.967 29.700 0.048 0.000 1.219 19 E HN 1.029 nan 8.360 nan 0.000 0.434 20 S N 2.438 117.824 115.700 -0.523 0.000 2.543 20 S HA 0.367 4.837 4.470 0.001 0.000 0.274 20 S C -2.419 171.927 174.600 -0.424 0.000 1.149 20 S CA -1.032 56.777 58.200 -0.652 0.000 0.866 20 S CB 1.519 64.024 63.200 -1.160 0.000 1.111 20 S HN 0.407 nan 8.310 nan 0.000 0.457 21 P HA -0.114 nan 4.420 nan 0.000 0.219 21 P C 1.351 178.578 177.300 -0.122 0.000 1.144 21 P CA 1.478 64.493 63.100 -0.141 0.000 0.806 21 P CB 0.120 31.751 31.700 -0.114 0.000 0.771 22 S N -1.702 113.862 115.700 -0.226 0.000 2.461 22 S HA -0.041 4.429 4.470 0.001 0.000 0.228 22 S C 0.773 175.430 174.600 0.096 0.000 1.005 22 S CA 0.093 58.234 58.200 -0.099 0.000 0.942 22 S CB -0.781 62.334 63.200 -0.142 0.000 0.776 22 S HN -0.116 nan 8.310 nan 0.000 0.514 23 F N 3.093 123.065 119.950 0.037 0.000 2.662 23 F HA 0.508 5.035 4.527 0.001 0.000 0.365 23 F C 0.518 176.376 175.800 0.096 0.000 1.222 23 F CA -0.962 57.078 58.000 0.066 0.000 1.315 23 F CB -1.240 37.790 39.000 0.050 0.000 1.711 23 F HN -0.019 nan 8.300 nan 0.000 0.651 24 S N 1.245 117.111 115.700 0.277 0.000 2.570 24 S HA 0.818 5.289 4.470 0.001 0.000 0.286 24 S C -0.908 173.881 174.600 0.314 0.000 1.099 24 S CA -0.621 57.690 58.200 0.185 0.000 0.913 24 S CB 2.090 65.341 63.200 0.085 0.000 1.085 24 S HN 0.227 nan 8.310 nan 0.000 0.480 25 F N -0.015 120.047 119.950 0.186 0.000 2.539 25 F HA 0.649 5.176 4.527 0.001 0.000 0.318 25 F C -0.792 175.159 175.800 0.251 0.000 1.135 25 F CA -1.125 56.990 58.000 0.192 0.000 0.915 25 F CB 0.890 39.972 39.000 0.137 0.000 1.176 25 F HN 0.234 nan 8.300 nan 0.000 0.440 26 N N 3.606 122.495 118.700 0.316 0.000 2.485 26 N HA 0.457 5.197 4.740 0.001 0.000 0.243 26 N C -1.216 174.406 175.510 0.186 0.000 0.987 26 N CA -0.138 53.023 53.050 0.185 0.000 0.940 26 N CB 1.407 39.959 38.487 0.109 0.000 1.122 26 N HN 0.669 nan 8.380 nan 0.000 0.509 27 C N 0.667 120.120 119.300 0.254 0.000 2.802 27 C HA 0.842 5.302 4.460 0.001 0.000 0.307 27 C C 0.567 175.669 174.990 0.187 0.000 1.222 27 C CA -0.803 58.362 59.018 0.246 0.000 1.580 27 C CB 1.440 29.390 27.740 0.349 0.000 2.119 27 C HN 0.742 nan 8.230 nan 0.000 0.479 28 A N 1.030 123.950 122.820 0.167 0.000 2.293 28 A HA 0.889 5.209 4.320 0.001 0.000 0.302 28 A C -0.511 177.164 177.584 0.153 0.000 1.119 28 A CA -0.021 52.144 52.037 0.214 0.000 0.823 28 A CB 0.374 19.589 19.000 0.359 0.000 1.097 28 A HN 1.290 nan 8.150 nan 0.000 0.491 29 H N -1.789 117.257 119.070 -0.040 0.000 2.904 29 H HA 0.655 5.212 4.556 0.000 0.000 0.290 29 H C -1.303 174.070 175.328 0.075 0.000 1.437 29 H CA -0.909 54.996 56.048 -0.237 0.000 1.147 29 H CB 0.763 30.380 29.762 -0.241 0.000 1.824 29 H HN 1.173 nan 8.280 nan 0.000 0.505 30 F N 0.056 119.840 119.950 -0.277 0.000 2.608 30 F HA 0.606 5.133 4.527 0.000 0.000 0.309 30 F C -1.705 174.063 175.800 -0.053 0.000 1.103 30 F CA -1.414 56.413 58.000 -0.288 0.000 0.954 30 F CB 0.927 39.914 39.000 -0.020 0.000 1.267 30 F HN 0.530 nan 8.300 nan 0.000 0.444 31 I N 2.954 123.673 120.570 0.249 0.000 2.474 31 I HA 0.584 4.755 4.170 0.001 0.000 0.287 31 I C -0.014 176.397 176.117 0.489 0.000 1.048 31 I CA -0.297 61.252 61.300 0.414 0.000 1.383 31 I CB 1.264 39.590 38.000 0.543 0.000 1.412 31 I HN 0.915 nan 8.210 nan 0.000 0.531 32 A N 7.013 130.098 122.820 0.442 0.000 2.408 32 A HA 0.736 5.056 4.320 0.001 0.000 0.295 32 A C -1.228 176.638 177.584 0.470 0.000 1.040 32 A CA -0.431 51.827 52.037 0.368 0.000 0.707 32 A CB 0.803 20.005 19.000 0.336 0.000 1.235 32 A HN 0.673 nan 8.150 nan 0.000 0.418 33 Y N 0.516 121.072 120.300 0.427 0.000 2.818 33 Y HA 0.588 5.138 4.550 0.000 0.000 0.322 33 Y C -0.185 175.876 175.900 0.268 0.000 1.323 33 Y CA -1.836 56.482 58.100 0.363 0.000 1.090 33 Y CB 0.544 39.191 38.460 0.311 0.000 1.328 33 Y HN 0.452 nan 8.280 nan 0.000 0.482 34 N N 1.013 119.993 118.700 0.467 0.000 2.414 34 N HA 0.225 4.966 4.740 0.001 0.000 0.268 34 N C 0.959 176.607 175.510 0.231 0.000 1.286 34 N CA 1.832 55.049 53.050 0.278 0.000 0.896 34 N CB 0.677 39.304 38.487 0.234 0.000 1.093 34 N HN 1.152 nan 8.380 nan 0.000 0.480 35 G N 1.800 110.678 108.800 0.129 0.000 2.155 35 G HA2 -0.291 3.669 3.960 0.001 0.000 0.257 35 G HA3 -0.291 3.669 3.960 0.001 0.000 0.257 35 G C -0.211 174.740 174.900 0.085 0.000 0.983 35 G CA 0.282 45.442 45.100 0.100 0.000 0.676 35 G HN 0.585 nan 8.290 nan 0.000 0.528 36 F N 0.194 120.001 119.950 -0.237 0.000 2.574 36 F HA 0.776 5.303 4.527 0.000 0.000 0.313 36 F C -0.594 175.028 175.800 -0.298 0.000 1.130 36 F CA -1.342 56.431 58.000 -0.379 0.000 0.936 36 F CB 1.613 40.115 39.000 -0.831 0.000 1.219 36 F HN 0.062 nan 8.300 nan 0.000 0.445 37 R N 5.336 125.334 120.500 -0.838 0.000 2.564 37 R HA 0.286 4.627 4.340 0.001 0.000 0.284 37 R C -1.350 174.477 176.300 -0.789 0.000 1.031 37 R CA -0.378 55.403 56.100 -0.532 0.000 0.904 37 R CB 2.261 32.425 30.300 -0.227 0.000 1.199 37 R HN 0.982 nan 8.270 nan 0.000 0.443 38 E N 1.612 121.539 120.200 -0.455 0.000 2.243 38 E HA 0.389 4.739 4.350 0.001 0.000 0.260 38 E C -0.534 176.005 176.600 -0.101 0.000 0.985 38 E CA -0.778 55.460 56.400 -0.270 0.000 0.858 38 E CB 1.175 30.878 29.700 0.004 0.000 1.210 38 E HN 0.530 nan 8.360 nan 0.000 0.411 39 T N -0.250 114.276 114.554 -0.046 0.000 2.898 39 T HA 0.162 4.512 4.350 0.001 0.000 0.301 39 T C 0.480 175.306 174.700 0.209 0.000 1.049 39 T CA -0.929 61.181 62.100 0.016 0.000 1.095 39 T CB 0.535 69.409 68.868 0.011 0.000 0.976 39 T HN 0.433 nan 8.240 nan 0.000 0.539 40 L N 4.602 125.957 121.223 0.220 0.000 2.615 40 L HA 0.178 4.518 4.340 0.001 0.000 0.284 40 L C 0.583 177.670 176.870 0.361 0.000 1.237 40 L CA 1.146 56.204 54.840 0.362 0.000 0.905 40 L CB -0.612 41.678 42.059 0.386 0.000 1.149 40 L HN 1.035 nan 8.230 nan 0.000 0.499 41 H N 2.584 121.753 119.070 0.165 0.000 3.234 41 H HA 0.865 5.422 4.556 0.001 0.000 0.280 41 H C -0.579 174.793 175.328 0.074 0.000 1.601 41 H CA -0.616 55.475 56.048 0.072 0.000 1.198 41 H CB 1.098 30.859 29.762 -0.002 0.000 1.840 41 H HN 0.643 nan 8.280 nan 0.000 0.681 42 G N -0.918 107.766 108.800 -0.193 0.000 2.649 42 G HA2 0.514 4.474 3.960 0.001 0.000 0.290 42 G HA3 0.514 4.474 3.960 0.001 0.000 0.290 42 G C -2.010 172.537 174.900 -0.587 0.000 1.426 42 G CA -0.638 44.310 45.100 -0.254 0.000 0.794 42 G HN 0.770 nan 8.290 nan 0.000 0.483 43 H N -0.706 118.300 119.070 -0.106 0.000 3.012 43 H HA 0.281 4.837 4.556 0.000 0.000 0.367 43 H C -0.765 174.377 175.328 -0.310 0.000 1.211 43 H CA -0.675 55.172 56.048 -0.336 0.000 1.139 43 H CB 1.720 30.947 29.762 -0.892 0.000 1.838 43 H HN 0.533 nan 8.280 nan 0.000 0.550 44 N N 1.890 120.509 118.700 -0.134 0.000 2.439 44 N HA 0.143 4.884 4.740 0.001 0.000 0.243 44 N C -0.867 174.475 175.510 -0.280 0.000 1.088 44 N CA -0.203 52.767 53.050 -0.133 0.000 0.940 44 N CB 0.489 38.936 38.487 -0.067 0.000 1.180 44 N HN 0.234 nan 8.380 nan 0.000 0.505 45 Y N 1.329 121.370 120.300 -0.432 0.000 2.299 45 Y HA 0.223 4.773 4.550 0.001 0.000 0.326 45 Y C 0.705 176.283 175.900 -0.537 0.000 1.164 45 Y CA -0.444 57.266 58.100 -0.651 0.000 1.234 45 Y CB 0.799 38.441 38.460 -1.363 0.000 1.219 45 Y HN 0.462 nan 8.280 nan 0.000 0.497 46 N N 1.550 120.181 118.700 -0.116 0.000 2.258 46 N HA 0.518 5.259 4.740 0.001 0.000 0.299 46 N C -2.121 173.443 175.510 0.091 0.000 1.047 46 N CA -0.339 52.711 53.050 0.000 0.000 0.814 46 N CB 1.858 40.342 38.487 -0.005 0.000 1.413 46 N HN 0.390 nan 8.380 nan 0.000 0.478 47 V N 2.162 122.191 119.914 0.191 0.000 2.495 47 V HA 0.434 4.555 4.120 0.001 0.000 0.298 47 V C 0.008 176.238 176.094 0.226 0.000 1.031 47 V CA -0.649 61.769 62.300 0.197 0.000 0.871 47 V CB 1.329 33.278 31.823 0.211 0.000 0.988 47 V HN 0.771 nan 8.190 nan 0.000 0.432 48 S N 5.384 121.171 115.700 0.146 0.000 2.513 48 S HA 0.855 5.326 4.470 0.001 0.000 0.299 48 S C -1.157 173.478 174.600 0.059 0.000 1.087 48 S CA -0.706 57.581 58.200 0.145 0.000 1.012 48 S CB 1.958 65.227 63.200 0.114 0.000 1.044 48 S HN 0.628 nan 8.310 nan 0.000 0.485 49 L N 2.119 123.363 121.223 0.035 0.000 2.362 49 L HA 0.747 5.087 4.340 0.001 0.000 0.275 49 L C -0.716 176.155 176.870 0.003 0.000 0.998 49 L CA -0.337 54.490 54.840 -0.020 0.000 0.820 49 L CB 1.684 43.695 42.059 -0.079 0.000 1.270 49 L HN 0.981 nan 8.230 nan 0.000 0.415 50 K N 4.490 124.880 120.400 -0.018 0.000 2.427 50 K HA 0.782 5.102 4.320 0.001 0.000 0.252 50 K C -1.736 174.841 176.600 -0.038 0.000 0.931 50 K CA -0.759 55.530 56.287 0.003 0.000 0.793 50 K CB 2.073 34.593 32.500 0.034 0.000 1.211 50 K HN 0.565 nan 8.250 nan 0.000 0.426 51 V N 0.950 120.848 119.914 -0.026 0.000 2.735 51 V HA 0.659 4.780 4.120 0.001 0.000 0.310 51 V C -1.206 174.854 176.094 -0.056 0.000 1.061 51 V CA -0.971 61.292 62.300 -0.062 0.000 0.913 51 V CB 1.729 33.504 31.823 -0.079 0.000 1.005 51 V HN 0.904 nan 8.190 nan 0.000 0.428 52 R N 2.528 122.966 120.500 -0.102 0.000 2.387 52 R HA 0.796 5.136 4.340 0.001 0.000 0.314 52 R C 0.135 176.191 176.300 -0.405 0.000 0.958 52 R CA 0.378 56.340 56.100 -0.231 0.000 0.846 52 R CB 1.620 31.763 30.300 -0.261 0.000 1.147 52 R HN 1.222 nan 8.270 nan 0.000 0.447 53 G N 2.404 111.028 108.800 -0.293 0.000 3.000 53 G HA2 0.327 4.288 3.960 0.001 0.000 0.170 53 G HA3 0.327 4.288 3.960 0.001 0.000 0.170 53 G C -1.776 172.859 174.900 -0.441 0.000 1.160 53 G CA -0.279 44.709 45.100 -0.186 0.000 0.945 53 G HN 0.443 nan 8.290 nan 0.000 0.593 54 Y N -1.147 119.228 120.300 0.125 0.000 2.562 54 Y HA 0.504 5.054 4.550 0.000 0.000 0.345 54 Y C 0.060 176.002 175.900 0.069 0.000 1.045 54 Y CA -0.867 57.290 58.100 0.095 0.000 1.028 54 Y CB 2.352 40.866 38.460 0.089 0.000 1.297 54 Y HN 0.280 nan 8.280 nan 0.000 0.463 55 V N 4.980 125.011 119.914 0.196 0.000 2.450 55 V HA 0.127 4.248 4.120 0.001 0.000 0.281 55 V C 0.268 176.435 176.094 0.122 0.000 1.019 55 V CA -0.361 62.014 62.300 0.125 0.000 1.062 55 V CB -0.466 31.408 31.823 0.086 0.000 0.979 55 V HN 0.599 nan 8.190 nan 0.000 0.477 56 R N 3.760 124.316 120.500 0.095 0.000 2.527 56 R HA 0.241 4.581 4.340 0.001 0.000 0.243 56 R C 1.236 177.539 176.300 0.006 0.000 1.206 56 R CA -0.848 55.292 56.100 0.067 0.000 1.134 56 R CB 0.013 30.354 30.300 0.068 0.000 1.347 56 R HN 0.797 nan 8.270 nan 0.000 0.580 57 D N -0.223 120.172 120.400 -0.008 0.000 2.350 57 D HA -0.147 4.493 4.640 0.001 0.000 0.216 57 D C 0.452 176.699 176.300 -0.088 0.000 0.968 57 D CA 0.811 54.789 54.000 -0.037 0.000 0.894 57 D CB -0.196 40.589 40.800 -0.024 0.000 0.909 57 D HN 0.524 nan 8.370 nan 0.000 0.520 58 D N -1.129 119.189 120.400 -0.135 0.000 2.339 58 D HA 0.141 4.781 4.640 0.001 0.000 0.217 58 D C 1.745 177.771 176.300 -0.457 0.000 1.050 58 D CA 0.636 54.470 54.000 -0.276 0.000 0.856 58 D CB -0.248 40.375 40.800 -0.296 0.000 0.922 58 D HN 0.339 nan 8.370 nan 0.000 0.518 59 G N -0.727 107.910 108.800 -0.272 0.000 2.176 59 G HA2 -0.237 3.723 3.960 0.001 0.000 0.232 59 G HA3 -0.237 3.723 3.960 0.001 0.000 0.232 59 G C -0.418 174.457 174.900 -0.042 0.000 0.986 59 G CA 0.046 45.030 45.100 -0.194 0.000 0.643 59 G HN 0.272 nan 8.290 nan 0.000 0.522 60 Y N -0.837 119.432 120.300 -0.052 0.000 2.487 60 Y HA 0.654 5.204 4.550 0.001 0.000 0.337 60 Y C 1.468 177.327 175.900 -0.068 0.000 1.076 60 Y CA -1.036 57.001 58.100 -0.104 0.000 1.115 60 Y CB 1.476 39.853 38.460 -0.138 0.000 1.235 60 Y HN -0.085 nan 8.280 nan 0.000 0.468 61 V N 1.809 121.765 119.914 0.070 0.000 2.270 61 V HA -0.102 4.019 4.120 0.001 0.000 0.245 61 V C 0.466 176.581 176.094 0.035 0.000 1.043 61 V CA 1.753 64.073 62.300 0.034 0.000 1.014 61 V CB -0.153 31.649 31.823 -0.034 0.000 0.645 61 V HN 0.697 nan 8.190 nan 0.000 0.447 62 I N -1.357 119.188 120.570 -0.042 0.000 2.842 62 I HA 0.302 4.472 4.170 0.001 0.000 0.297 62 I C -1.404 174.560 176.117 -0.255 0.000 1.380 62 I CA -0.772 60.499 61.300 -0.048 0.000 1.018 62 I CB 2.073 40.046 38.000 -0.046 0.000 1.311 62 I HN -0.009 nan 8.210 nan 0.000 0.439 63 D N 4.624 124.894 120.400 -0.217 0.000 2.487 63 D HA -0.000 4.640 4.640 0.001 0.000 0.243 63 D C 0.890 177.012 176.300 -0.296 0.000 1.154 63 D CA 0.616 54.341 54.000 -0.458 0.000 0.876 63 D CB 0.602 41.317 40.800 -0.141 0.000 1.161 63 D HN 0.328 nan 8.370 nan 0.000 0.478 64 F N 1.840 121.610 119.950 -0.300 0.000 2.154 64 F HA -0.249 4.279 4.527 0.000 0.000 0.301 64 F C 2.768 178.512 175.800 -0.093 0.000 1.087 64 F CA 1.399 59.306 58.000 -0.156 0.000 1.274 64 F CB -0.988 37.935 39.000 -0.128 0.000 1.009 64 F HN 0.450 nan 8.300 nan 0.000 0.485 65 S N 0.187 115.944 115.700 0.095 0.000 2.399 65 S HA -0.198 4.272 4.470 0.001 0.000 0.231 65 S C 2.049 176.663 174.600 0.023 0.000 1.022 65 S CA 1.347 59.583 58.200 0.060 0.000 0.983 65 S CB -1.099 62.128 63.200 0.045 0.000 0.803 65 S HN 0.434 nan 8.310 nan 0.000 0.480 66 I N 1.511 122.080 120.570 -0.001 0.000 2.179 66 I HA -0.151 4.019 4.170 0.001 0.000 0.242 66 I C 2.448 178.541 176.117 -0.039 0.000 1.088 66 I CA 1.262 62.550 61.300 -0.020 0.000 1.357 66 I CB -0.462 37.523 38.000 -0.026 0.000 1.051 66 I HN 0.290 nan 8.210 nan 0.000 0.409 67 L N 0.387 121.593 121.223 -0.029 0.000 2.046 67 L HA -0.204 4.137 4.340 0.001 0.000 0.208 67 L C 2.544 179.329 176.870 -0.141 0.000 1.077 67 L CA 1.504 56.305 54.840 -0.065 0.000 0.747 67 L CB -0.686 41.367 42.059 -0.010 0.000 0.896 67 L HN 0.189 nan 8.230 nan 0.000 0.432 68 K N 0.055 120.409 120.400 -0.076 0.000 2.057 68 K HA -0.221 4.099 4.320 0.001 0.000 0.207 68 K C 2.097 178.611 176.600 -0.144 0.000 1.049 68 K CA 1.456 57.668 56.287 -0.125 0.000 0.931 68 K CB -0.132 32.442 32.500 0.124 0.000 0.714 68 K HN 0.298 nan 8.250 nan 0.000 0.440 69 E N 1.027 121.190 120.200 -0.061 0.000 2.077 69 E HA -0.207 4.143 4.350 0.001 0.000 0.193 69 E C 1.574 178.122 176.600 -0.087 0.000 0.989 69 E CA 1.147 57.520 56.400 -0.046 0.000 0.800 69 E CB 0.285 29.973 29.700 -0.021 0.000 0.746 69 E HN 0.044 nan 8.360 nan 0.000 0.452 70 K N 0.263 120.593 120.400 -0.117 0.000 2.103 70 K HA -0.041 4.279 4.320 0.001 0.000 0.204 70 K C 2.225 178.720 176.600 -0.175 0.000 1.052 70 K CA 0.693 56.903 56.287 -0.128 0.000 0.945 70 K CB -0.537 31.891 32.500 -0.121 0.000 0.722 70 K HN 0.106 nan 8.250 nan 0.000 0.443 71 V N 1.639 121.387 119.914 -0.276 0.000 2.343 71 V HA -0.238 3.883 4.120 0.001 0.000 0.247 71 V C 2.473 178.420 176.094 -0.244 0.000 1.051 71 V CA 1.773 63.861 62.300 -0.353 0.000 1.036 71 V CB -0.454 30.931 31.823 -0.729 0.000 0.654 71 V HN 0.205 nan 8.190 nan 0.000 0.451 72 K N -0.476 119.799 120.400 -0.208 0.000 2.097 72 K HA -0.182 4.138 4.320 0.001 0.000 0.206 72 K C 2.215 178.810 176.600 -0.008 0.000 1.049 72 K CA 1.677 57.953 56.287 -0.018 0.000 0.933 72 K CB -0.439 32.093 32.500 0.053 0.000 0.717 72 K HN 0.643 nan 8.250 nan 0.000 0.442 73 K N 0.274 120.647 120.400 -0.046 0.000 2.026 73 K HA -0.100 4.220 4.320 0.001 0.000 0.208 73 K C 2.009 178.579 176.600 -0.050 0.000 1.048 73 K CA 1.635 57.899 56.287 -0.039 0.000 0.929 73 K CB -0.214 32.254 32.500 -0.054 0.000 0.713 73 K HN 0.099 nan 8.250 nan 0.000 0.439 74 V N 0.733 120.598 119.914 -0.082 0.000 2.358 74 V HA -0.293 3.827 4.120 0.001 0.000 0.246 74 V C 2.475 178.507 176.094 -0.104 0.000 1.047 74 V CA 1.578 63.812 62.300 -0.109 0.000 1.035 74 V CB -0.403 31.327 31.823 -0.155 0.000 0.658 74 V HN 0.518 nan 8.190 nan 0.000 0.452 75 C N 0.396 119.677 119.300 -0.032 0.000 2.429 75 C HA -0.133 4.328 4.460 0.001 0.000 0.277 75 C C 2.707 177.745 174.990 0.079 0.000 1.262 75 C CA 1.030 60.091 59.018 0.072 0.000 1.733 75 C CB -1.425 26.461 27.740 0.243 0.000 2.010 75 C HN 0.621 nan 8.230 nan 0.000 0.483 76 N N 1.071 119.810 118.700 0.066 0.000 2.149 76 N HA -0.123 4.617 4.740 0.001 0.000 0.188 76 N C 1.888 177.436 175.510 0.063 0.000 1.019 76 N CA 1.157 54.248 53.050 0.069 0.000 0.857 76 N CB -0.362 38.151 38.487 0.045 0.000 0.997 76 N HN 0.470 nan 8.380 nan 0.000 0.426 77 K N 0.133 120.541 120.400 0.014 0.000 2.148 77 K HA 0.044 4.364 4.320 0.001 0.000 0.204 77 K C 2.050 178.656 176.600 0.011 0.000 1.050 77 K CA 0.385 56.676 56.287 0.006 0.000 0.942 77 K CB -0.435 32.040 32.500 -0.043 0.000 0.724 77 K HN 0.111 nan 8.250 nan 0.000 0.446 78 L N 1.014 122.200 121.223 -0.061 0.000 2.209 78 L HA 0.173 4.513 4.340 0.001 0.000 0.207 78 L C 0.887 177.918 176.870 0.268 0.000 1.094 78 L CA 0.838 55.619 54.840 -0.097 0.000 0.790 78 L CB -0.819 40.853 42.059 -0.645 0.000 0.932 78 L HN 0.225 nan 8.230 nan 0.000 0.447 79 D N -0.274 120.294 120.400 0.279 0.000 2.525 79 D HA -0.101 4.540 4.640 0.001 0.000 0.235 79 D C 0.381 176.845 176.300 0.274 0.000 1.137 79 D CA 0.784 54.995 54.000 0.352 0.000 0.868 79 D CB 0.053 41.013 40.800 0.267 0.000 1.180 79 D HN 0.278 nan 8.370 nan 0.000 0.465 80 H N 1.417 120.511 119.070 0.039 0.000 2.882 80 H HA -0.193 4.363 4.556 0.000 0.000 0.314 80 H C -0.616 174.485 175.328 -0.377 0.000 1.270 80 H CA 0.503 56.469 56.048 -0.136 0.000 1.165 80 H CB -1.521 28.141 29.762 -0.167 0.000 1.436 80 H HN 0.571 nan 8.280 nan 0.000 0.431 81 H N -1.104 118.041 119.070 0.125 0.000 2.977 81 H HA 0.343 4.899 4.556 0.001 0.000 0.350 81 H C -0.688 174.683 175.328 0.071 0.000 1.238 81 H CA -0.729 55.365 56.048 0.077 0.000 1.124 81 H CB 1.243 31.015 29.762 0.016 0.000 1.866 81 H HN 0.134 nan 8.280 nan 0.000 0.550 82 F N 2.193 122.159 119.950 0.027 0.000 2.420 82 F HA 0.362 4.890 4.527 0.000 0.000 0.352 82 F C -0.548 175.157 175.800 -0.158 0.000 1.108 82 F CA -0.525 57.397 58.000 -0.131 0.000 1.162 82 F CB 0.187 38.909 39.000 -0.463 0.000 1.118 82 F HN 0.331 nan 8.300 nan 0.000 0.510 83 I N 7.638 127.722 120.570 -0.811 0.000 2.379 83 I HA 0.075 4.245 4.170 0.001 0.000 0.290 83 I C -0.535 175.012 176.117 -0.949 0.000 1.063 83 I CA -0.203 60.686 61.300 -0.684 0.000 1.351 83 I CB 0.607 38.330 38.000 -0.461 0.000 1.410 83 I HN 0.405 nan 8.210 nan 0.000 0.505 84 L N 10.728 131.625 121.223 -0.544 0.000 2.262 84 L HA 0.497 4.837 4.340 0.001 0.000 0.288 84 L C -2.364 174.324 176.870 -0.302 0.000 1.035 84 L CA -1.944 52.696 54.840 -0.334 0.000 0.820 84 L CB 1.407 43.330 42.059 -0.227 0.000 1.204 84 L HN 0.301 nan 8.230 nan 0.000 0.424 85 P HA 0.205 nan 4.420 nan 0.000 0.262 85 P C 1.079 178.364 177.300 -0.025 0.000 1.620 85 P CA -0.379 62.660 63.100 -0.102 0.000 1.089 85 P CB 0.065 31.736 31.700 -0.047 0.000 1.601 86 I N -1.515 118.954 120.570 -0.170 0.000 2.700 86 I HA -0.147 4.024 4.170 0.001 0.000 0.261 86 I C 0.641 176.704 176.117 -0.089 0.000 1.219 86 I CA 1.209 62.328 61.300 -0.302 0.000 1.463 86 I CB -0.821 36.946 38.000 -0.388 0.000 1.092 86 I HN 0.048 nan 8.210 nan 0.000 0.452 87 Y N 1.454 121.749 120.300 -0.008 0.000 2.468 87 Y HA 0.275 4.825 4.550 0.001 0.000 0.268 87 Y C 1.635 177.547 175.900 0.021 0.000 1.177 87 Y CA -0.252 57.857 58.100 0.014 0.000 1.265 87 Y CB 0.005 38.449 38.460 -0.027 0.000 1.103 87 Y HN 0.093 nan 8.280 nan 0.000 0.522 88 S N 1.532 117.332 115.700 0.166 0.000 2.563 88 S HA -0.094 4.376 4.470 0.001 0.000 0.294 88 S C 1.130 175.751 174.600 0.034 0.000 1.279 88 S CA 0.043 58.276 58.200 0.054 0.000 1.069 88 S CB 0.227 63.488 63.200 0.102 0.000 0.828 88 S HN 0.573 nan 8.310 nan 0.000 0.497 89 D N 3.188 123.589 120.400 0.002 0.000 2.340 89 D HA -0.051 4.589 4.640 0.001 0.000 0.220 89 D C 1.233 177.547 176.300 0.024 0.000 1.039 89 D CA 0.716 54.734 54.000 0.029 0.000 0.866 89 D CB -0.246 40.590 40.800 0.060 0.000 0.913 89 D HN 0.411 nan 8.370 nan 0.000 0.523 90 V N -2.844 117.078 119.914 0.013 0.000 3.330 90 V HA 0.400 4.521 4.120 0.001 0.000 0.309 90 V C 0.084 176.157 176.094 -0.036 0.000 1.481 90 V CA -0.561 61.752 62.300 0.021 0.000 1.068 90 V CB -0.377 31.500 31.823 0.089 0.000 0.935 90 V HN -0.050 nan 8.190 nan 0.000 0.453 91 L N 1.319 122.454 121.223 -0.148 0.000 2.362 91 L HA 0.680 5.020 4.340 0.001 0.000 0.271 91 L C -0.308 176.213 176.870 -0.582 0.000 1.002 91 L CA -0.561 54.072 54.840 -0.345 0.000 0.818 91 L CB 2.209 43.995 42.059 -0.455 0.000 1.298 91 L HN -0.044 nan 8.230 nan 0.000 0.420 92 K N 2.400 122.514 120.400 -0.477 0.000 2.182 92 K HA 0.549 4.870 4.320 0.001 0.000 0.262 92 K C -1.614 174.729 176.600 -0.428 0.000 0.957 92 K CA -0.425 55.630 56.287 -0.386 0.000 0.842 92 K CB 1.309 33.725 32.500 -0.141 0.000 1.099 92 K HN 0.275 nan 8.250 nan 0.000 0.438 93 F N 1.925 121.899 119.950 0.040 0.000 2.495 93 F HA 0.406 4.933 4.527 0.000 0.000 0.327 93 F C 0.329 176.151 175.800 0.037 0.000 1.103 93 F CA -0.675 57.355 58.000 0.050 0.000 0.949 93 F CB 1.745 40.763 39.000 0.030 0.000 1.142 93 F HN 0.388 nan 8.300 nan 0.000 0.457 94 E N 0.969 121.308 120.200 0.232 0.000 2.317 94 E HA 0.343 4.693 4.350 0.001 0.000 0.270 94 E C -1.413 175.264 176.600 0.128 0.000 0.885 94 E CA -1.246 55.236 56.400 0.138 0.000 0.760 94 E CB 2.451 32.205 29.700 0.090 0.000 1.227 94 E HN 0.377 nan 8.360 nan 0.000 0.434 95 N N 1.949 120.701 118.700 0.086 0.000 2.573 95 N HA 0.284 5.024 4.740 0.001 0.000 0.262 95 N C -2.067 173.474 175.510 0.052 0.000 1.029 95 N CA -0.475 52.617 53.050 0.070 0.000 0.882 95 N CB 1.609 40.125 38.487 0.049 0.000 1.204 95 N HN 0.282 nan 8.380 nan 0.000 0.519 96 V N 4.518 124.462 119.914 0.051 0.000 2.531 96 V HA 0.547 4.667 4.120 0.001 0.000 0.301 96 V C 0.322 176.436 176.094 0.033 0.000 1.034 96 V CA -0.263 62.059 62.300 0.036 0.000 0.865 96 V CB 0.800 32.642 31.823 0.030 0.000 0.995 96 V HN 0.889 nan 8.190 nan 0.000 0.424 97 K N 3.910 124.326 120.400 0.026 0.000 1.867 97 K HA -0.317 4.003 4.320 0.001 0.000 0.140 97 K C 0.564 177.182 176.600 0.030 0.000 1.408 97 K CA 2.260 58.562 56.287 0.024 0.000 0.461 97 K CB -0.806 31.706 32.500 0.020 0.000 0.594 97 K HN 0.940 nan 8.250 nan 0.000 0.888 98 N N 1.731 120.450 118.700 0.033 0.000 2.313 98 N HA 0.074 4.814 4.740 0.001 0.000 0.207 98 N C -0.544 175.000 175.510 0.057 0.000 1.141 98 N CA -0.028 53.046 53.050 0.041 0.000 0.830 98 N CB 0.088 38.597 38.487 0.038 0.000 1.008 98 N HN 0.214 nan 8.380 nan 0.000 0.481 99 N N 0.007 118.744 118.700 0.061 0.000 2.335 99 N HA 0.467 5.207 4.740 0.001 0.000 0.304 99 N C -1.180 174.394 175.510 0.107 0.000 1.135 99 N CA -0.545 52.557 53.050 0.087 0.000 0.817 99 N CB 1.886 40.414 38.487 0.068 0.000 1.294 99 N HN -0.053 nan 8.380 nan 0.000 0.497 100 I N 0.959 121.627 120.570 0.163 0.000 2.336 100 I HA 0.269 4.439 4.170 0.001 0.000 0.292 100 I C 0.213 176.478 176.117 0.246 0.000 0.991 100 I CA -0.547 60.873 61.300 0.200 0.000 1.227 100 I CB 1.117 39.245 38.000 0.213 0.000 1.366 100 I HN 0.212 nan 8.210 nan 0.000 0.466 101 K N 7.345 127.867 120.400 0.204 0.000 2.159 101 K HA 0.632 4.952 4.320 0.001 0.000 0.266 101 K C -1.096 175.660 176.600 0.259 0.000 0.975 101 K CA -0.540 55.853 56.287 0.177 0.000 0.865 101 K CB 1.157 33.716 32.500 0.099 0.000 1.087 101 K HN 0.534 nan 8.250 nan 0.000 0.446 102 I N 5.880 126.619 120.570 0.282 0.000 2.406 102 I HA 0.338 4.508 4.170 0.001 0.000 0.290 102 I C -0.446 175.784 176.117 0.187 0.000 0.999 102 I CA -0.842 60.625 61.300 0.278 0.000 1.124 102 I CB 1.628 39.898 38.000 0.450 0.000 1.289 102 I HN 0.463 nan 8.210 nan 0.000 0.441 103 I N 5.296 125.899 120.570 0.054 0.000 2.362 103 I HA 0.362 4.532 4.170 0.001 0.000 0.289 103 I C -0.095 176.032 176.117 0.016 0.000 0.994 103 I CA -0.413 60.908 61.300 0.035 0.000 1.158 103 I CB 1.533 39.531 38.000 -0.005 0.000 1.315 103 I HN 0.587 nan 8.210 nan 0.000 0.451 104 C N 4.000 123.337 119.300 0.061 0.000 2.403 104 C HA 0.146 4.606 4.460 0.001 0.000 0.361 104 C C 2.068 177.065 174.990 0.011 0.000 1.274 104 C CA -0.451 58.599 59.018 0.054 0.000 2.433 104 C CB 0.744 28.535 27.740 0.084 0.000 2.323 104 C HN 0.828 nan 8.230 nan 0.000 0.614 105 E N 1.040 121.247 120.200 0.012 0.000 2.118 105 E HA -0.222 4.128 4.350 0.001 0.000 0.195 105 E C 1.093 177.688 176.600 -0.007 0.000 0.992 105 E CA 1.716 58.118 56.400 0.003 0.000 0.804 105 E CB -0.153 29.556 29.700 0.015 0.000 0.741 105 E HN 0.778 nan 8.360 nan 0.000 0.458 106 D N -0.383 120.007 120.400 -0.017 0.000 2.324 106 D HA -0.081 4.559 4.640 0.001 0.000 0.235 106 D C 0.065 176.343 176.300 -0.036 0.000 1.095 106 D CA 0.078 54.060 54.000 -0.030 0.000 0.871 106 D CB -0.209 40.563 40.800 -0.047 0.000 0.906 106 D HN -0.016 nan 8.370 nan 0.000 0.522 107 N N -0.562 118.121 118.700 -0.028 0.000 2.863 107 N HA -0.181 4.559 4.740 0.001 0.000 0.245 107 N C -0.540 174.938 175.510 -0.053 0.000 1.001 107 N CA 1.133 54.163 53.050 -0.034 0.000 0.901 107 N CB -1.891 36.575 38.487 -0.036 0.000 1.124 107 N HN 0.555 nan 8.380 nan 0.000 0.582 108 S N 0.205 115.866 115.700 -0.064 0.000 2.585 108 S HA 0.476 4.946 4.470 0.001 0.000 0.273 108 S C 0.190 174.734 174.600 -0.094 0.000 1.339 108 S CA -0.275 57.854 58.200 -0.118 0.000 1.028 108 S CB 1.965 65.070 63.200 -0.159 0.000 0.906 108 S HN 0.188 nan 8.310 nan 0.000 0.528 109 E N 0.289 120.369 120.200 -0.200 0.000 2.343 109 E HA 0.522 4.873 4.350 0.001 0.000 0.270 109 E C -1.707 174.687 176.600 -0.344 0.000 0.895 109 E CA -0.654 55.670 56.400 -0.127 0.000 0.767 109 E CB 1.570 31.210 29.700 -0.100 0.000 1.248 109 E HN 0.677 nan 8.360 nan 0.000 0.440 110 Y N 0.040 120.257 120.300 -0.138 0.000 2.512 110 Y HA 0.516 5.067 4.550 0.000 0.000 0.348 110 Y C -0.183 175.508 175.900 -0.349 0.000 0.990 110 Y CA -0.768 57.146 58.100 -0.311 0.000 1.033 110 Y CB 2.629 40.931 38.460 -0.263 0.000 1.259 110 Y HN 0.378 nan 8.280 nan 0.000 0.461 111 S N 2.613 118.054 115.700 -0.432 0.000 2.619 111 S HA 0.811 5.282 4.470 0.001 0.000 0.280 111 S C -1.807 172.490 174.600 -0.504 0.000 1.150 111 S CA -0.488 57.531 58.200 -0.303 0.000 0.978 111 S CB 0.208 63.327 63.200 -0.136 0.000 1.041 111 S HN 0.427 nan 8.310 nan 0.000 0.485 112 F N 3.072 123.030 119.950 0.013 0.000 2.577 112 F HA 0.574 5.101 4.527 0.000 0.000 0.318 112 F C -2.393 173.424 175.800 0.029 0.000 1.065 112 F CA -2.353 55.649 58.000 0.003 0.000 0.929 112 F CB 1.272 40.256 39.000 -0.026 0.000 1.237 112 F HN 0.304 nan 8.300 nan 0.000 0.468 113 P HA 0.038 nan 4.420 nan 0.000 0.265 113 P C 0.556 177.953 177.300 0.162 0.000 1.193 113 P CA 0.062 63.256 63.100 0.156 0.000 0.765 113 P CB 0.551 32.326 31.700 0.125 0.000 0.823 114 E N 3.264 123.534 120.200 0.116 0.000 2.118 114 E HA -0.276 4.074 4.350 0.001 0.000 0.195 114 E C 1.355 178.003 176.600 0.079 0.000 0.992 114 E CA 1.135 57.588 56.400 0.089 0.000 0.804 114 E CB -0.406 29.328 29.700 0.056 0.000 0.741 114 E HN 0.161 nan 8.360 nan 0.000 0.458 115 R N 0.838 121.391 120.500 0.089 0.000 2.237 115 R HA -0.069 4.272 4.340 0.001 0.000 0.219 115 R C 0.950 177.353 176.300 0.171 0.000 1.080 115 R CA 1.387 57.550 56.100 0.105 0.000 0.995 115 R CB -0.083 30.274 30.300 0.094 0.000 0.875 115 R HN 0.261 nan 8.270 nan 0.000 0.462 116 D N -1.533 118.969 120.400 0.170 0.000 2.323 116 D HA 0.012 4.653 4.640 0.001 0.000 0.209 116 D C -0.227 176.212 176.300 0.232 0.000 0.973 116 D CA 0.547 54.673 54.000 0.210 0.000 0.874 116 D CB 0.205 41.124 40.800 0.198 0.000 0.930 116 D HN 0.143 nan 8.370 nan 0.000 0.521 117 C N 0.669 120.041 119.300 0.120 0.000 2.365 117 C HA 0.593 5.053 4.460 0.001 0.000 0.351 117 C C 0.287 175.198 174.990 -0.130 0.000 1.240 117 C CA -1.201 57.826 59.018 0.016 0.000 2.062 117 C CB 0.427 28.149 27.740 -0.030 0.000 2.387 117 C HN 0.171 nan 8.230 nan 0.000 0.537 118 I N 2.964 123.384 120.570 -0.250 0.000 2.355 118 I HA 0.296 4.466 4.170 0.001 0.000 0.288 118 I C -0.281 175.634 176.117 -0.337 0.000 0.999 118 I CA -0.095 60.963 61.300 -0.404 0.000 1.163 118 I CB 0.310 37.966 38.000 -0.573 0.000 1.316 118 I HN 0.570 nan 8.210 nan 0.000 0.454 119 K N 8.373 128.591 120.400 -0.303 0.000 2.250 119 K HA 0.414 4.734 4.320 0.001 0.000 0.285 119 K C -1.062 175.340 176.600 -0.329 0.000 1.097 119 K CA -0.258 55.848 56.287 -0.302 0.000 0.913 119 K CB 0.440 32.788 32.500 -0.254 0.000 1.179 119 K HN 0.554 nan 8.250 nan 0.000 0.462 120 L N 4.906 125.898 121.223 -0.386 0.000 2.325 120 L HA 0.326 4.666 4.340 0.001 0.000 0.279 120 L C -1.796 174.905 176.870 -0.283 0.000 1.054 120 L CA -2.290 52.250 54.840 -0.499 0.000 0.804 120 L CB 1.252 42.891 42.059 -0.700 0.000 1.200 120 L HN 0.375 nan 8.230 nan 0.000 0.436 121 P HA 0.163 nan 4.420 nan 0.000 0.230 121 P C -0.837 176.410 177.300 -0.087 0.000 1.791 121 P CA 0.221 63.336 63.100 0.025 0.000 1.020 121 P CB -0.551 31.161 31.700 0.020 0.000 1.977 122 I N -2.813 117.736 120.570 -0.034 0.000 2.969 122 I HA 0.447 4.617 4.170 0.001 0.000 0.307 122 I C 0.643 176.780 176.117 0.033 0.000 1.149 122 I CA -1.447 59.825 61.300 -0.048 0.000 1.008 122 I CB 2.682 40.632 38.000 -0.083 0.000 1.232 122 I HN -0.298 nan 8.210 nan 0.000 0.435 123 K N 0.825 121.235 120.400 0.017 0.000 2.211 123 K HA 0.169 4.489 4.320 0.001 0.000 0.201 123 K C -0.487 175.896 176.600 -0.361 0.000 1.052 123 K CA 0.762 56.986 56.287 -0.104 0.000 0.973 123 K CB -0.055 32.362 32.500 -0.137 0.000 0.766 123 K HN 0.637 nan 8.250 nan 0.000 0.466 124 H N -1.166 117.948 119.070 0.074 0.000 2.851 124 H HA 0.124 4.680 4.556 0.001 0.000 0.372 124 H C -0.430 174.923 175.328 0.042 0.000 1.158 124 H CA -0.941 55.160 56.048 0.089 0.000 1.159 124 H CB 1.724 31.566 29.762 0.134 0.000 1.757 124 H HN -0.074 nan 8.280 nan 0.000 0.546 125 S N 0.557 116.354 115.700 0.162 0.000 3.122 125 S HA 0.111 4.582 4.470 0.001 0.000 0.249 125 S C 0.279 174.983 174.600 0.173 0.000 1.334 125 S CA -0.517 57.735 58.200 0.088 0.000 1.251 125 S CB -1.044 62.180 63.200 0.039 0.000 1.034 125 S HN 0.610 nan 8.310 nan 0.000 0.478 126 S N 0.433 116.238 115.700 0.175 0.000 2.617 126 S HA 0.273 4.743 4.470 0.001 0.000 0.269 126 S C 1.221 175.868 174.600 0.078 0.000 1.292 126 S CA -0.385 57.906 58.200 0.152 0.000 1.010 126 S CB 0.629 63.891 63.200 0.103 0.000 0.944 126 S HN 0.326 nan 8.310 nan 0.000 0.536 127 T N 1.888 116.497 114.554 0.091 0.000 2.720 127 T HA -0.113 4.237 4.350 0.001 0.000 0.268 127 T C 1.502 176.232 174.700 0.050 0.000 1.037 127 T CA 2.025 64.177 62.100 0.087 0.000 1.144 127 T CB -0.601 68.321 68.868 0.090 0.000 0.864 127 T HN 0.772 nan 8.240 nan 0.000 0.444 128 E N 1.286 121.507 120.200 0.035 0.000 2.049 128 E HA -0.155 4.196 4.350 0.001 0.000 0.198 128 E C 2.352 178.961 176.600 0.016 0.000 1.007 128 E CA 1.394 57.804 56.400 0.018 0.000 0.809 128 E CB -0.181 29.520 29.700 0.001 0.000 0.749 128 E HN 0.590 nan 8.360 nan 0.000 0.450 129 E N 0.002 120.216 120.200 0.025 0.000 2.107 129 E HA -0.117 4.234 4.350 0.001 0.000 0.191 129 E C 2.206 178.815 176.600 0.015 0.000 0.982 129 E CA 0.687 57.102 56.400 0.026 0.000 0.809 129 E CB -0.106 29.629 29.700 0.059 0.000 0.756 129 E HN 0.275 nan 8.360 nan 0.000 0.459 130 I N 1.086 121.652 120.570 -0.007 0.000 2.163 130 I HA -0.214 3.957 4.170 0.001 0.000 0.243 130 I C 2.601 178.742 176.117 0.040 0.000 1.085 130 I CA 1.268 62.553 61.300 -0.026 0.000 1.347 130 I CB -0.657 37.273 38.000 -0.116 0.000 1.044 130 I HN 0.157 nan 8.210 nan 0.000 0.408 131 G N 0.171 108.992 108.800 0.035 0.000 2.476 131 G HA2 -0.289 3.672 3.960 0.001 0.000 0.218 131 G HA3 -0.289 3.672 3.960 0.001 0.000 0.218 131 G C 1.544 176.438 174.900 -0.009 0.000 1.164 131 G CA 0.681 45.796 45.100 0.025 0.000 0.768 131 G HN 0.430 nan 8.290 nan 0.000 0.560 132 Q N -0.927 118.868 119.800 -0.009 0.000 2.061 132 Q HA -0.205 4.136 4.340 0.001 0.000 0.204 132 Q C 2.287 178.267 176.000 -0.034 0.000 0.984 132 Q CA 1.680 57.461 55.803 -0.036 0.000 0.846 132 Q CB -0.389 28.332 28.738 -0.030 0.000 0.902 132 Q HN 0.670 nan 8.270 nan 0.000 0.421 133 Y N 1.176 121.410 120.300 -0.111 0.000 2.145 133 Y HA -0.223 4.327 4.550 0.001 0.000 0.286 133 Y C 1.916 177.733 175.900 -0.138 0.000 1.145 133 Y CA 1.437 59.459 58.100 -0.130 0.000 1.148 133 Y CB -0.206 38.164 38.460 -0.148 0.000 0.981 133 Y HN 0.005 nan 8.280 nan 0.000 0.507 134 I N -0.436 120.039 120.570 -0.159 0.000 2.208 134 I HA -0.301 3.869 4.170 0.001 0.000 0.245 134 I C 2.341 178.306 176.117 -0.254 0.000 1.097 134 I CA 1.337 62.492 61.300 -0.241 0.000 1.363 134 I CB -0.463 37.486 38.000 -0.085 0.000 1.051 134 I HN 0.342 nan 8.210 nan 0.000 0.413 135 L N 1.150 122.261 121.223 -0.187 0.000 2.017 135 L HA -0.230 4.111 4.340 0.001 0.000 0.208 135 L C 2.192 178.936 176.870 -0.210 0.000 1.073 135 L CA 1.967 56.700 54.840 -0.178 0.000 0.745 135 L CB -0.868 41.100 42.059 -0.151 0.000 0.894 135 L HN 0.215 nan 8.230 nan 0.000 0.432 136 N N -0.475 118.084 118.700 -0.236 0.000 2.069 136 N HA -0.193 4.547 4.740 0.001 0.000 0.191 136 N C 1.794 177.136 175.510 -0.280 0.000 1.031 136 N CA 1.408 54.317 53.050 -0.235 0.000 0.852 136 N CB -0.440 37.915 38.487 -0.219 0.000 1.018 136 N HN 0.449 nan 8.380 nan 0.000 0.423 137 Q N 0.752 120.298 119.800 -0.423 0.000 2.077 137 Q HA -0.067 4.274 4.340 0.001 0.000 0.206 137 Q C 2.402 178.250 176.000 -0.254 0.000 0.989 137 Q CA 0.921 56.489 55.803 -0.392 0.000 0.853 137 Q CB -0.606 27.803 28.738 -0.548 0.000 0.907 137 Q HN 0.444 nan 8.270 nan 0.000 0.418 138 L N -0.105 120.978 121.223 -0.234 0.000 2.093 138 L HA -0.130 4.210 4.340 0.001 0.000 0.208 138 L C 2.406 179.185 176.870 -0.151 0.000 1.085 138 L CA 0.584 55.316 54.840 -0.179 0.000 0.755 138 L CB -0.315 41.642 42.059 -0.171 0.000 0.904 138 L HN 0.174 nan 8.230 nan 0.000 0.435 139 I N -0.292 120.185 120.570 -0.154 0.000 2.226 139 I HA -0.295 3.875 4.170 0.001 0.000 0.245 139 I C 2.385 178.437 176.117 -0.109 0.000 1.100 139 I CA 1.371 62.596 61.300 -0.126 0.000 1.374 139 I CB -0.179 37.747 38.000 -0.123 0.000 1.057 139 I HN 0.304 nan 8.210 nan 0.000 0.413 140 E N 0.218 120.344 120.200 -0.123 0.000 2.047 140 E HA -0.129 4.221 4.350 0.001 0.000 0.191 140 E C 0.955 177.499 176.600 -0.093 0.000 0.987 140 E CA 0.540 56.878 56.400 -0.103 0.000 0.799 140 E CB 0.062 29.693 29.700 -0.115 0.000 0.752 140 E HN 0.361 nan 8.360 nan 0.000 0.449 144 V N 3.410 123.299 119.914 -0.041 0.000 2.568 144 V HA -0.173 3.947 4.120 0.001 0.000 0.253 144 V C 1.879 177.959 176.094 -0.023 0.000 1.072 144 V CA 3.187 65.468 62.300 -0.032 0.000 1.084 144 V CB -0.327 31.479 31.823 -0.028 0.000 0.676 144 V HN 0.692 nan 8.190 nan 0.000 0.469 145 S N -0.643 115.042 115.700 -0.026 0.000 2.414 145 S HA -0.117 4.353 4.470 0.001 0.000 0.227 145 S C 1.902 176.482 174.600 -0.032 0.000 1.022 145 S CA 1.260 59.444 58.200 -0.026 0.000 0.958 145 S CB -0.358 62.827 63.200 -0.025 0.000 0.797 145 S HN 0.513 nan 8.310 nan 0.000 0.493 146 L N 1.915 123.121 121.223 -0.030 0.000 1.989 146 L HA 0.045 4.385 4.340 0.001 0.000 0.211 146 L C 2.288 179.142 176.870 -0.027 0.000 1.071 146 L CA 1.733 56.556 54.840 -0.028 0.000 0.749 146 L CB -0.817 41.227 42.059 -0.025 0.000 0.890 146 L HN 0.366 nan 8.230 nan 0.000 0.431 147 L N -0.539 120.670 121.223 -0.022 0.000 2.042 147 L HA -0.232 4.108 4.340 0.001 0.000 0.210 147 L C 2.652 179.523 176.870 0.002 0.000 1.076 147 L CA 1.266 56.100 54.840 -0.009 0.000 0.749 147 L CB -0.910 41.141 42.059 -0.014 0.000 0.893 147 L HN 0.233 nan 8.230 nan 0.000 0.432 148 K N 0.209 120.601 120.400 -0.014 0.000 2.097 148 K HA -0.090 4.230 4.320 0.001 0.000 0.205 148 K C 2.364 178.872 176.600 -0.154 0.000 1.050 148 K CA 1.667 57.934 56.287 -0.033 0.000 0.938 148 K CB -0.664 31.823 32.500 -0.021 0.000 0.718 148 K HN 0.459 nan 8.250 nan 0.000 0.442 149 S N 0.903 116.523 115.700 -0.134 0.000 2.423 149 S HA -0.081 4.390 4.470 0.001 0.000 0.231 149 S C 1.798 176.270 174.600 -0.214 0.000 1.014 149 S CA 0.657 58.745 58.200 -0.186 0.000 0.965 149 S CB -0.154 62.989 63.200 -0.095 0.000 0.785 149 S HN 0.255 nan 8.310 nan 0.000 0.495 150 R N -0.173 120.269 120.500 -0.096 0.000 2.317 150 R HA 0.176 4.516 4.340 0.001 0.000 0.208 150 R C -0.186 176.211 176.300 0.161 0.000 0.914 150 R CA 0.285 56.396 56.100 0.019 0.000 1.060 150 R CB -0.189 30.142 30.300 0.051 0.000 1.015 150 R HN 0.486 nan 8.270 nan 0.000 0.498 151 H N -0.507 118.651 119.070 0.148 0.000 2.903 151 H HA -0.143 4.414 4.556 0.001 0.000 0.285 151 H C -0.289 175.258 175.328 0.365 0.000 1.231 151 H CA 0.704 56.899 56.048 0.245 0.000 1.135 151 H CB -2.059 27.849 29.762 0.244 0.000 1.328 151 H HN 0.210 nan 8.280 nan 0.000 0.388 152 I N 2.672 123.409 120.570 0.279 0.000 2.471 152 I HA -0.026 4.144 4.170 0.001 0.000 0.286 152 I C 1.939 178.164 176.117 0.182 0.000 1.079 152 I CA 0.430 61.819 61.300 0.149 0.000 1.398 152 I CB 0.581 38.602 38.000 0.035 0.000 1.403 152 I HN 0.296 nan 8.210 nan 0.000 0.530 153 H N 5.364 124.523 119.070 0.149 0.000 3.058 153 H HA 0.201 4.757 4.556 0.001 0.000 0.266 153 H C -0.893 174.562 175.328 0.211 0.000 1.135 153 H CA -0.273 55.891 56.048 0.193 0.000 1.174 153 H CB 0.347 30.254 29.762 0.242 0.000 1.581 153 H HN 0.581 nan 8.280 nan 0.000 0.553 154 Y N 0.735 120.871 120.300 -0.272 0.000 2.480 154 Y HA 0.542 5.092 4.550 0.001 0.000 0.329 154 Y C -2.126 173.614 175.900 -0.267 0.000 1.127 154 Y CA -1.095 56.805 58.100 -0.334 0.000 1.037 154 Y CB 1.508 39.692 38.460 -0.460 0.000 1.320 154 Y HN 0.004 nan 8.280 nan 0.000 0.446 155 I N 5.205 125.284 120.570 -0.818 0.000 2.619 155 I HA 0.460 4.630 4.170 0.001 0.000 0.292 155 I C -1.224 174.444 176.117 -0.749 0.000 1.100 155 I CA -0.735 60.215 61.300 -0.582 0.000 1.043 155 I CB 2.372 40.180 38.000 -0.320 0.000 1.239 155 I HN 0.636 nan 8.210 nan 0.000 0.420 156 E N 6.575 126.506 120.200 -0.449 0.000 2.290 156 E HA 0.605 4.955 4.350 0.001 0.000 0.274 156 E C -1.676 174.849 176.600 -0.125 0.000 0.889 156 E CA -0.709 55.525 56.400 -0.276 0.000 0.760 156 E CB 2.725 32.335 29.700 -0.149 0.000 1.206 156 E HN 0.590 nan 8.360 nan 0.000 0.419 157 I N 0.030 120.551 120.570 -0.082 0.000 2.569 157 I HA 0.615 4.786 4.170 0.001 0.000 0.296 157 I C -0.733 175.386 176.117 0.004 0.000 1.028 157 I CA -0.543 60.735 61.300 -0.037 0.000 1.082 157 I CB 2.333 40.306 38.000 -0.044 0.000 1.264 157 I HN 0.171 nan 8.210 nan 0.000 0.429 158 S N 4.043 119.759 115.700 0.027 0.000 2.451 158 S HA 0.692 5.163 4.470 0.001 0.000 0.301 158 S C -0.518 174.117 174.600 0.058 0.000 1.116 158 S CA -0.589 57.635 58.200 0.041 0.000 1.093 158 S CB 1.766 64.990 63.200 0.041 0.000 1.017 158 S HN 0.482 nan 8.310 nan 0.000 0.482 159 V N 3.640 123.592 119.914 0.063 0.000 2.407 159 V HA 0.476 4.597 4.120 0.001 0.000 0.291 159 V C 0.006 176.141 176.094 0.068 0.000 1.018 159 V CA -0.806 61.549 62.300 0.092 0.000 0.842 159 V CB 1.516 33.415 31.823 0.127 0.000 0.996 159 V HN 0.934 nan 8.190 nan 0.000 0.426 160 S N 2.314 118.039 115.700 0.041 0.000 2.508 160 S HA 0.387 4.858 4.470 0.001 0.000 0.284 160 S C 0.697 175.254 174.600 -0.073 0.000 1.192 160 S CA -0.313 57.879 58.200 -0.013 0.000 1.070 160 S CB 1.502 64.684 63.200 -0.030 0.000 1.004 160 S HN 0.923 nan 8.310 nan 0.000 0.493 161 E N 1.979 122.074 120.200 -0.175 0.000 2.385 161 E HA 0.124 4.474 4.350 0.001 0.000 0.194 161 E C 0.570 176.885 176.600 -0.474 0.000 1.013 161 E CA 0.450 56.530 56.400 -0.533 0.000 0.866 161 E CB 0.063 29.360 29.700 -0.671 0.000 0.832 161 E HN 0.742 nan 8.360 nan 0.000 0.500 162 S N -1.110 114.451 115.700 -0.232 0.000 2.643 162 S HA 0.324 4.795 4.470 0.001 0.000 0.270 162 S C -2.520 172.035 174.600 -0.076 0.000 1.166 162 S CA -1.232 56.895 58.200 -0.122 0.000 0.815 162 S CB 1.370 64.533 63.200 -0.062 0.000 1.139 162 S HN -0.197 nan 8.310 nan 0.000 0.472 163 P HA 0.030 nan 4.420 nan 0.000 0.228 163 P C 1.196 178.480 177.300 -0.026 0.000 1.151 163 P CA 1.541 64.621 63.100 -0.033 0.000 0.770 163 P CB -0.310 31.375 31.700 -0.024 0.000 0.786 164 T N -5.171 109.367 114.554 -0.026 0.000 3.022 164 T HA 0.102 4.452 4.350 0.001 0.000 0.250 164 T C 0.555 175.244 174.700 -0.019 0.000 1.060 164 T CA -0.228 61.861 62.100 -0.017 0.000 1.013 164 T CB -0.234 68.628 68.868 -0.009 0.000 0.982 164 T HN 0.215 nan 8.240 nan 0.000 0.508 165 Q N 1.358 121.138 119.800 -0.033 0.000 2.271 165 Q HA 0.623 4.964 4.340 0.001 0.000 0.268 165 Q C -1.506 174.474 176.000 -0.035 0.000 1.021 165 Q CA -1.105 54.679 55.803 -0.031 0.000 0.802 165 Q CB 2.371 31.090 28.738 -0.032 0.000 1.282 165 Q HN 0.488 nan 8.270 nan 0.000 0.431 166 K N -0.022 120.370 120.400 -0.014 0.000 2.509 166 K HA 0.905 5.225 4.320 0.001 0.000 0.266 166 K C -1.603 175.005 176.600 0.012 0.000 0.987 166 K CA -0.947 55.339 56.287 -0.000 0.000 0.868 166 K CB 2.244 34.748 32.500 0.006 0.000 1.421 166 K HN 0.572 nan 8.250 nan 0.000 0.444 167 A N 1.655 124.489 122.820 0.025 0.000 2.355 167 A HA 0.750 5.070 4.320 0.001 0.000 0.324 167 A C -1.137 176.468 177.584 0.035 0.000 1.117 167 A CA -0.960 51.094 52.037 0.028 0.000 0.785 167 A CB 0.500 19.517 19.000 0.030 0.000 1.254 167 A HN 0.606 nan 8.150 nan 0.000 0.453 168 I N 1.978 122.572 120.570 0.041 0.000 2.439 168 I HA 0.495 4.665 4.170 0.001 0.000 0.285 168 I C -0.216 175.942 176.117 0.068 0.000 1.021 168 I CA -0.593 60.738 61.300 0.052 0.000 1.091 168 I CB 2.007 40.045 38.000 0.063 0.000 1.242 168 I HN 0.524 nan 8.210 nan 0.000 0.439 169 V N 3.132 123.070 119.914 0.039 0.000 2.960 169 V HA 0.775 4.895 4.120 0.001 0.000 0.315 169 V C -0.717 175.372 176.094 -0.007 0.000 1.087 169 V CA -0.321 61.980 62.300 0.002 0.000 0.982 169 V CB 1.925 33.713 31.823 -0.059 0.000 1.039 169 V HN 0.887 nan 8.190 nan 0.000 0.437 170 H N 0.801 119.803 119.070 -0.113 0.000 2.990 170 H HA 0.756 5.313 4.556 0.001 0.000 0.343 170 H C -1.722 173.465 175.328 -0.235 0.000 1.270 170 H CA -1.088 54.801 56.048 -0.266 0.000 1.118 170 H CB 2.586 32.187 29.762 -0.267 0.000 1.861 170 H HN 0.777 nan 8.280 nan 0.000 0.544 171 K N 1.232 121.460 120.400 -0.287 0.000 2.535 171 K HA 0.300 4.620 4.320 0.001 0.000 0.251 171 K C -1.933 174.566 176.600 -0.167 0.000 0.942 171 K CA -0.555 55.638 56.287 -0.157 0.000 0.798 171 K CB 2.236 34.647 32.500 -0.148 0.000 1.267 171 K HN 0.440 nan 8.250 nan 0.000 0.434 172 Y N 4.625 125.020 120.300 0.157 0.000 2.336 172 Y HA 0.333 4.883 4.550 0.000 0.000 0.335 172 Y C 0.552 176.522 175.900 0.116 0.000 1.046 172 Y CA -0.129 58.097 58.100 0.211 0.000 1.198 172 Y CB 0.626 39.232 38.460 0.244 0.000 1.182 172 Y HN 0.421 nan 8.280 nan 0.000 0.502 173 I N 0.000 120.707 120.570 0.229 0.000 2.984 173 I HA 0.000 4.170 4.170 0.001 0.000 0.288 173 I CA 0.000 61.395 61.300 0.159 0.000 1.566 173 I CB 0.000 38.039 38.000 0.065 0.000 1.214 173 I HN 0.000 nan 8.210 nan 0.000 0.494