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_C 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 0.000 175.551 175.510 0.068 0.000 1.280 11 N CA 0.000 53.078 53.050 0.047 0.000 0.885 11 N CB 0.000 38.513 38.487 0.043 0.000 1.341 12 S N -0.394 115.375 115.700 0.114 0.000 2.511 12 S HA 0.152 4.622 4.470 -0.000 0.000 0.214 12 S C 0.538 175.272 174.600 0.224 0.000 0.997 12 S CA 0.290 58.588 58.200 0.164 0.000 0.908 12 S CB -0.341 62.960 63.200 0.168 0.000 0.803 12 S HN 0.680 nan 8.310 nan 0.000 0.504 13 S N 1.395 117.175 115.700 0.134 0.000 2.579 13 S HA 0.712 5.182 4.470 -0.000 0.000 0.275 13 S C -0.103 174.449 174.600 -0.080 0.000 1.345 13 S CA -0.157 57.942 58.200 -0.168 0.000 1.031 13 S CB 1.001 64.046 63.200 -0.258 0.000 0.892 13 S HN 0.961 nan 8.310 nan 0.000 0.529 14 A N 2.001 124.748 122.820 -0.121 0.000 2.498 14 A HA 0.742 5.062 4.320 -0.000 0.000 0.298 14 A C -0.852 176.696 177.584 -0.060 0.000 1.075 14 A CA -0.983 51.026 52.037 -0.046 0.000 0.714 14 A CB 1.305 20.307 19.000 0.002 0.000 1.299 14 A HN 0.892 nan 8.150 nan 0.000 0.407 15 E N -0.042 120.145 120.200 -0.021 0.000 2.227 15 E HA 0.585 4.935 4.350 -0.000 0.000 0.268 15 E C -0.838 175.784 176.600 0.037 0.000 0.907 15 E CA -0.971 55.425 56.400 -0.006 0.000 0.786 15 E CB 2.446 32.149 29.700 0.005 0.000 1.191 15 E HN 0.677 nan 8.360 nan 0.000 0.411 16 V N -1.074 118.871 119.914 0.050 0.000 2.769 16 V HA 0.831 4.951 4.120 -0.000 0.000 0.312 16 V C -0.421 175.770 176.094 0.162 0.000 1.061 16 V CA -0.656 61.733 62.300 0.148 0.000 0.931 16 V CB 1.865 33.738 31.823 0.084 0.000 1.010 16 V HN 0.551 nan 8.190 nan 0.000 0.433 17 S N 1.501 117.335 115.700 0.222 0.000 2.540 17 S HA 0.845 5.315 4.470 -0.000 0.000 0.275 17 S C -0.962 173.702 174.600 0.106 0.000 1.123 17 S CA -0.160 58.118 58.200 0.129 0.000 0.907 17 S CB 1.742 64.989 63.200 0.078 0.000 1.081 17 S HN 2.118 nan 8.310 nan 0.000 0.476 18 V N 1.922 121.903 119.914 0.112 0.000 2.656 18 V HA 0.976 5.096 4.120 -0.000 0.000 0.307 18 V C -1.043 175.193 176.094 0.237 0.000 1.051 18 V CA -0.755 61.633 62.300 0.146 0.000 0.893 18 V CB 1.278 33.233 31.823 0.221 0.000 0.999 18 V HN 1.011 nan 8.190 nan 0.000 0.426 19 E N 2.463 122.745 120.200 0.137 0.000 2.343 19 E HA 0.803 5.152 4.350 -0.000 0.000 0.278 19 E C -1.154 175.227 176.600 -0.364 0.000 0.910 19 E CA -0.762 55.647 56.400 0.015 0.000 0.757 19 E CB 2.269 31.960 29.700 -0.014 0.000 1.218 19 E HN 0.978 nan 8.360 nan 0.000 0.435 20 S N 2.015 117.310 115.700 -0.675 0.000 2.556 20 S HA 0.351 4.821 4.470 -0.000 0.000 0.280 20 S C -2.421 171.877 174.600 -0.504 0.000 1.141 20 S CA -1.078 56.656 58.200 -0.777 0.000 0.883 20 S CB 1.421 63.819 63.200 -1.338 0.000 1.103 20 S HN 0.427 nan 8.310 nan 0.000 0.453 21 P HA -0.078 nan 4.420 nan 0.000 0.220 21 P C 1.354 178.582 177.300 -0.121 0.000 1.144 21 P CA 1.182 64.189 63.100 -0.155 0.000 0.800 21 P CB 0.111 31.743 31.700 -0.114 0.000 0.772 22 S N -1.357 114.217 115.700 -0.210 0.000 2.428 22 S HA -0.055 4.415 4.470 -0.000 0.000 0.230 22 S C 0.731 175.456 174.600 0.208 0.000 1.014 22 S CA 0.236 58.411 58.200 -0.041 0.000 0.957 22 S CB -0.773 62.394 63.200 -0.056 0.000 0.784 22 S HN -0.106 nan 8.310 nan 0.000 0.499 23 F N 3.019 122.993 119.950 0.040 0.000 2.659 23 F HA 0.528 5.055 4.527 -0.000 0.000 0.360 23 F C 0.449 176.312 175.800 0.105 0.000 1.218 23 F CA -1.165 56.877 58.000 0.070 0.000 1.317 23 F CB -1.202 37.829 39.000 0.052 0.000 1.697 23 F HN -0.043 nan 8.300 nan 0.000 0.637 24 S N 1.468 117.342 115.700 0.291 0.000 2.570 24 S HA 0.825 5.295 4.470 -0.000 0.000 0.286 24 S C -0.943 173.857 174.600 0.334 0.000 1.099 24 S CA -0.644 57.677 58.200 0.201 0.000 0.913 24 S CB 2.201 65.454 63.200 0.087 0.000 1.085 24 S HN 0.233 nan 8.310 nan 0.000 0.480 25 F N -0.180 119.875 119.950 0.177 0.000 2.539 25 F HA 0.661 5.188 4.527 -0.000 0.000 0.318 25 F C -0.844 175.091 175.800 0.225 0.000 1.135 25 F CA -1.208 56.900 58.000 0.180 0.000 0.915 25 F CB 0.757 39.835 39.000 0.130 0.000 1.176 25 F HN 0.224 nan 8.300 nan 0.000 0.440 26 N N 3.500 122.350 118.700 0.251 0.000 2.485 26 N HA 0.496 5.236 4.740 -0.000 0.000 0.243 26 N C -1.171 174.411 175.510 0.120 0.000 0.987 26 N CA -0.161 52.953 53.050 0.106 0.000 0.940 26 N CB 1.330 39.830 38.487 0.021 0.000 1.122 26 N HN 0.705 nan 8.380 nan 0.000 0.509 27 C N 0.514 119.928 119.300 0.189 0.000 2.889 27 C HA 0.863 5.323 4.460 -0.000 0.000 0.307 27 C C 0.506 175.580 174.990 0.141 0.000 1.251 27 C CA -0.946 58.188 59.018 0.194 0.000 1.593 27 C CB 1.386 29.303 27.740 0.295 0.000 2.104 27 C HN 0.727 nan 8.230 nan 0.000 0.476 28 A N 0.747 123.646 122.820 0.132 0.000 2.295 28 A HA 0.896 5.216 4.320 -0.000 0.000 0.318 28 A C -0.516 177.174 177.584 0.176 0.000 1.134 28 A CA -0.045 52.099 52.037 0.179 0.000 0.827 28 A CB 0.388 19.559 19.000 0.285 0.000 1.136 28 A HN 1.286 nan 8.150 nan 0.000 0.493 29 H N -1.634 117.421 119.070 -0.025 0.000 2.917 29 H HA 0.693 5.248 4.556 -0.000 0.000 0.299 29 H C -1.277 174.097 175.328 0.076 0.000 1.418 29 H CA -0.921 55.035 56.048 -0.154 0.000 1.138 29 H CB 0.906 30.534 29.762 -0.223 0.000 1.830 29 H HN 1.154 nan 8.280 nan 0.000 0.514 30 F N -0.086 119.632 119.950 -0.387 0.000 2.641 30 F HA 0.605 5.131 4.527 -0.000 0.000 0.308 30 F C -1.818 173.847 175.800 -0.226 0.000 1.105 30 F CA -1.406 56.341 58.000 -0.422 0.000 0.964 30 F CB 1.017 39.960 39.000 -0.096 0.000 1.294 30 F HN 0.510 nan 8.300 nan 0.000 0.442 31 I N 2.767 123.363 120.570 0.043 0.000 2.395 31 I HA 0.635 4.805 4.170 -0.000 0.000 0.289 31 I C -0.145 176.110 176.117 0.230 0.000 1.023 31 I CA -0.594 60.832 61.300 0.211 0.000 1.350 31 I CB 1.420 39.672 38.000 0.420 0.000 1.409 31 I HN 0.915 nan 8.210 nan 0.000 0.507 32 A N 7.069 130.031 122.820 0.236 0.000 2.381 32 A HA 0.745 5.065 4.320 -0.000 0.000 0.299 32 A C -1.235 176.556 177.584 0.345 0.000 1.049 32 A CA -0.415 51.731 52.037 0.181 0.000 0.715 32 A CB 0.856 19.997 19.000 0.235 0.000 1.222 32 A HN 0.673 nan 8.150 nan 0.000 0.428 33 Y N -0.049 120.479 120.300 0.380 0.000 2.818 33 Y HA 0.672 5.222 4.550 -0.000 0.000 0.322 33 Y C -0.234 175.823 175.900 0.262 0.000 1.323 33 Y CA -2.085 56.222 58.100 0.345 0.000 1.090 33 Y CB 0.133 38.760 38.460 0.279 0.000 1.328 33 Y HN 0.474 nan 8.280 nan 0.000 0.482 34 N N 0.810 119.820 118.700 0.516 0.000 2.374 34 N HA 0.327 5.067 4.740 -0.000 0.000 0.269 34 N C 0.928 176.617 175.510 0.298 0.000 1.310 34 N CA 2.189 55.432 53.050 0.322 0.000 0.877 34 N CB 0.188 38.829 38.487 0.257 0.000 1.096 34 N HN 1.138 nan 8.380 nan 0.000 0.484 35 G N 1.581 110.490 108.800 0.181 0.000 2.155 35 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.257 35 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.257 35 G C -0.246 174.752 174.900 0.164 0.000 0.983 35 G CA 0.235 45.424 45.100 0.150 0.000 0.676 35 G HN 0.576 nan 8.290 nan 0.000 0.528 36 F N 0.220 120.097 119.950 -0.122 0.000 2.573 36 F HA 0.758 5.285 4.527 -0.000 0.000 0.316 36 F C -0.491 175.162 175.800 -0.245 0.000 1.148 36 F CA -1.359 56.477 58.000 -0.273 0.000 0.940 36 F CB 1.553 40.184 39.000 -0.615 0.000 1.214 36 F HN 0.139 nan 8.300 nan 0.000 0.448 37 R N 5.418 125.360 120.500 -0.931 0.000 2.564 37 R HA 0.385 4.725 4.340 -0.000 0.000 0.284 37 R C -1.322 174.474 176.300 -0.839 0.000 1.031 37 R CA -0.545 55.136 56.100 -0.699 0.000 0.904 37 R CB 2.129 32.286 30.300 -0.238 0.000 1.199 37 R HN 0.897 nan 8.270 nan 0.000 0.443 38 E N 1.720 121.581 120.200 -0.565 0.000 2.243 38 E HA 0.363 4.713 4.350 -0.000 0.000 0.260 38 E C -0.645 175.903 176.600 -0.087 0.000 0.985 38 E CA -0.915 55.321 56.400 -0.274 0.000 0.858 38 E CB 1.343 31.015 29.700 -0.047 0.000 1.210 38 E HN 0.549 nan 8.360 nan 0.000 0.411 39 T N -0.429 114.111 114.554 -0.023 0.000 2.868 39 T HA 0.212 4.562 4.350 -0.000 0.000 0.292 39 T C 0.370 175.189 174.700 0.199 0.000 1.028 39 T CA -0.967 61.149 62.100 0.026 0.000 1.059 39 T CB 0.624 69.503 68.868 0.019 0.000 0.991 39 T HN 0.411 nan 8.240 nan 0.000 0.531 40 L N 4.147 125.477 121.223 0.179 0.000 2.525 40 L HA 0.254 4.594 4.340 -0.000 0.000 0.278 40 L C 0.513 177.587 176.870 0.340 0.000 1.218 40 L CA 0.932 55.947 54.840 0.292 0.000 0.878 40 L CB -0.498 41.730 42.059 0.283 0.000 1.127 40 L HN 1.017 nan 8.230 nan 0.000 0.492 41 H N 2.475 121.641 119.070 0.160 0.000 3.318 41 H HA 0.855 5.411 4.556 -0.000 0.000 0.291 41 H C -0.676 174.697 175.328 0.076 0.000 1.628 41 H CA -0.630 55.462 56.048 0.073 0.000 1.202 41 H CB 1.096 30.864 29.762 0.010 0.000 1.802 41 H HN 0.650 nan 8.280 nan 0.000 0.671 42 G N -0.894 107.811 108.800 -0.159 0.000 2.649 42 G HA2 0.519 4.478 3.960 -0.000 0.000 0.290 42 G HA3 0.519 4.478 3.960 -0.000 0.000 0.290 42 G C -1.948 172.597 174.900 -0.592 0.000 1.426 42 G CA -0.613 44.338 45.100 -0.249 0.000 0.794 42 G HN 0.750 nan 8.290 nan 0.000 0.483 43 H N -0.229 118.746 119.070 -0.159 0.000 3.016 43 H HA 0.340 4.895 4.556 -0.000 0.000 0.362 43 H C -0.802 174.303 175.328 -0.371 0.000 1.233 43 H CA -0.802 55.013 56.048 -0.389 0.000 1.124 43 H CB 2.147 31.339 29.762 -0.950 0.000 1.850 43 H HN 0.383 nan 8.280 nan 0.000 0.549 44 N N 2.145 120.731 118.700 -0.190 0.000 2.469 44 N HA 0.109 4.849 4.740 -0.000 0.000 0.239 44 N C -0.691 174.623 175.510 -0.327 0.000 1.053 44 N CA -0.075 52.866 53.050 -0.181 0.000 0.937 44 N CB 0.448 38.877 38.487 -0.097 0.000 1.163 44 N HN 0.328 nan 8.380 nan 0.000 0.509 45 Y N 1.023 121.046 120.300 -0.461 0.000 2.319 45 Y HA 0.176 4.726 4.550 -0.000 0.000 0.328 45 Y C 1.129 176.726 175.900 -0.505 0.000 1.133 45 Y CA -0.134 57.570 58.100 -0.659 0.000 1.265 45 Y CB 0.961 38.561 38.460 -1.432 0.000 1.218 45 Y HN 0.367 nan 8.280 nan 0.000 0.508 46 N N 1.769 120.409 118.700 -0.100 0.000 2.258 46 N HA 0.529 5.269 4.740 -0.000 0.000 0.299 46 N C -2.093 173.477 175.510 0.100 0.000 1.047 46 N CA -0.353 52.702 53.050 0.008 0.000 0.814 46 N CB 1.822 40.300 38.487 -0.015 0.000 1.413 46 N HN 0.383 nan 8.380 nan 0.000 0.478 47 V N 2.090 122.122 119.914 0.197 0.000 2.495 47 V HA 0.448 4.568 4.120 -0.000 0.000 0.298 47 V C -0.019 176.212 176.094 0.230 0.000 1.031 47 V CA -0.651 61.775 62.300 0.211 0.000 0.871 47 V CB 1.359 33.328 31.823 0.243 0.000 0.988 47 V HN 0.782 nan 8.190 nan 0.000 0.432 48 S N 5.112 120.904 115.700 0.153 0.000 2.536 48 S HA 0.878 5.348 4.470 -0.000 0.000 0.298 48 S C -1.150 173.502 174.600 0.087 0.000 1.083 48 S CA -0.739 57.554 58.200 0.154 0.000 0.995 48 S CB 2.069 65.332 63.200 0.105 0.000 1.058 48 S HN 0.669 nan 8.310 nan 0.000 0.488 49 L N 1.695 122.963 121.223 0.076 0.000 2.362 49 L HA 0.758 5.098 4.340 -0.000 0.000 0.275 49 L C -0.781 176.103 176.870 0.025 0.000 0.998 49 L CA -0.367 54.482 54.840 0.016 0.000 0.820 49 L CB 1.735 43.780 42.059 -0.025 0.000 1.270 49 L HN 0.980 nan 8.230 nan 0.000 0.415 50 K N 4.400 124.797 120.400 -0.005 0.000 2.427 50 K HA 0.795 5.115 4.320 -0.000 0.000 0.252 50 K C -1.659 174.920 176.600 -0.035 0.000 0.931 50 K CA -0.758 55.536 56.287 0.012 0.000 0.793 50 K CB 2.003 34.527 32.500 0.040 0.000 1.211 50 K HN 0.582 nan 8.250 nan 0.000 0.426 51 V N 0.699 120.602 119.914 -0.019 0.000 2.823 51 V HA 0.672 4.791 4.120 -0.000 0.000 0.312 51 V C -1.158 174.912 176.094 -0.040 0.000 1.072 51 V CA -1.023 61.245 62.300 -0.054 0.000 0.937 51 V CB 1.740 33.521 31.823 -0.069 0.000 1.013 51 V HN 0.898 nan 8.190 nan 0.000 0.430 52 R N 2.095 122.545 120.500 -0.084 0.000 2.387 52 R HA 0.806 5.145 4.340 -0.000 0.000 0.314 52 R C 0.080 176.182 176.300 -0.331 0.000 0.958 52 R CA 0.377 56.358 56.100 -0.198 0.000 0.846 52 R CB 1.638 31.788 30.300 -0.250 0.000 1.147 52 R HN 1.249 nan 8.270 nan 0.000 0.447 53 G N 2.435 111.095 108.800 -0.233 0.000 2.894 53 G HA2 0.311 4.271 3.960 -0.000 0.000 0.164 53 G HA3 0.311 4.271 3.960 -0.000 0.000 0.164 53 G C -1.812 172.818 174.900 -0.450 0.000 1.180 53 G CA -0.301 44.701 45.100 -0.164 0.000 0.997 53 G HN 0.435 nan 8.290 nan 0.000 0.572 54 Y N -1.038 119.347 120.300 0.141 0.000 2.553 54 Y HA 0.520 5.070 4.550 -0.000 0.000 0.347 54 Y C 0.148 176.090 175.900 0.071 0.000 1.019 54 Y CA -0.876 57.281 58.100 0.094 0.000 1.032 54 Y CB 2.321 40.822 38.460 0.068 0.000 1.284 54 Y HN 0.275 nan 8.280 nan 0.000 0.466 55 V N 5.066 125.100 119.914 0.199 0.000 2.458 55 V HA 0.096 4.216 4.120 -0.000 0.000 0.287 55 V C 0.365 176.529 176.094 0.116 0.000 1.009 55 V CA -0.280 62.096 62.300 0.125 0.000 1.091 55 V CB -0.557 31.318 31.823 0.087 0.000 0.960 55 V HN 0.616 nan 8.190 nan 0.000 0.476 56 R N 3.746 124.303 120.500 0.094 0.000 2.527 56 R HA 0.245 4.585 4.340 -0.000 0.000 0.243 56 R C 1.111 177.414 176.300 0.005 0.000 1.206 56 R CA -0.602 55.539 56.100 0.068 0.000 1.134 56 R CB 0.162 30.511 30.300 0.082 0.000 1.347 56 R HN 0.806 nan 8.270 nan 0.000 0.580 57 D N -0.328 120.068 120.400 -0.007 0.000 2.378 57 D HA -0.134 4.505 4.640 -0.000 0.000 0.222 57 D C 0.527 176.777 176.300 -0.084 0.000 0.980 57 D CA 0.672 54.651 54.000 -0.036 0.000 0.907 57 D CB -0.231 40.556 40.800 -0.022 0.000 0.899 57 D HN 0.505 nan 8.370 nan 0.000 0.527 58 D N -1.197 119.126 120.400 -0.128 0.000 2.339 58 D HA 0.162 4.802 4.640 -0.000 0.000 0.217 58 D C 1.730 177.753 176.300 -0.461 0.000 1.050 58 D CA 0.508 54.350 54.000 -0.263 0.000 0.856 58 D CB -0.165 40.478 40.800 -0.261 0.000 0.922 58 D HN 0.300 nan 8.370 nan 0.000 0.518 59 G N -0.830 107.799 108.800 -0.284 0.000 2.176 59 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.232 59 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.232 59 G C -0.451 174.403 174.900 -0.077 0.000 0.986 59 G CA 0.015 44.980 45.100 -0.224 0.000 0.643 59 G HN 0.268 nan 8.290 nan 0.000 0.522 60 Y N -0.877 119.394 120.300 -0.048 0.000 2.509 60 Y HA 0.639 5.189 4.550 -0.000 0.000 0.341 60 Y C 1.456 177.318 175.900 -0.062 0.000 1.038 60 Y CA -0.980 57.060 58.100 -0.101 0.000 1.089 60 Y CB 1.575 39.955 38.460 -0.135 0.000 1.241 60 Y HN -0.080 nan 8.280 nan 0.000 0.468 61 V N 1.857 121.821 119.914 0.083 0.000 2.270 61 V HA -0.093 4.026 4.120 -0.000 0.000 0.245 61 V C 0.471 176.591 176.094 0.043 0.000 1.043 61 V CA 1.727 64.055 62.300 0.046 0.000 1.014 61 V CB -0.170 31.645 31.823 -0.015 0.000 0.645 61 V HN 0.692 nan 8.190 nan 0.000 0.447 62 I N -1.360 119.187 120.570 -0.038 0.000 2.882 62 I HA 0.298 4.467 4.170 -0.000 0.000 0.298 62 I C -1.472 174.480 176.117 -0.276 0.000 1.462 62 I CA -0.759 60.511 61.300 -0.051 0.000 1.000 62 I CB 2.071 40.045 38.000 -0.044 0.000 1.340 62 I HN -0.017 nan 8.210 nan 0.000 0.462 63 D N 4.537 124.784 120.400 -0.255 0.000 2.493 63 D HA 0.012 4.652 4.640 -0.000 0.000 0.240 63 D C 0.895 176.996 176.300 -0.332 0.000 1.142 63 D CA 0.572 54.260 54.000 -0.521 0.000 0.872 63 D CB 0.632 41.317 40.800 -0.192 0.000 1.173 63 D HN 0.334 nan 8.370 nan 0.000 0.467 64 F N 1.826 121.589 119.950 -0.312 0.000 2.120 64 F HA -0.250 4.276 4.527 -0.000 0.000 0.300 64 F C 2.767 178.503 175.800 -0.106 0.000 1.095 64 F CA 1.416 59.319 58.000 -0.162 0.000 1.249 64 F CB -1.061 37.862 39.000 -0.128 0.000 0.995 64 F HN 0.450 nan 8.300 nan 0.000 0.480 65 S N 0.073 115.820 115.700 0.079 0.000 2.399 65 S HA -0.198 4.272 4.470 -0.000 0.000 0.231 65 S C 2.049 176.651 174.600 0.003 0.000 1.022 65 S CA 1.334 59.560 58.200 0.043 0.000 0.983 65 S CB -1.107 62.112 63.200 0.031 0.000 0.803 65 S HN 0.419 nan 8.310 nan 0.000 0.480 66 I N 1.480 122.039 120.570 -0.018 0.000 2.202 66 I HA -0.132 4.037 4.170 -0.000 0.000 0.242 66 I C 2.450 178.535 176.117 -0.053 0.000 1.091 66 I CA 1.149 62.428 61.300 -0.034 0.000 1.368 66 I CB -0.392 37.587 38.000 -0.035 0.000 1.058 66 I HN 0.279 nan 8.210 nan 0.000 0.410 67 L N 0.310 121.510 121.223 -0.038 0.000 2.017 67 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 67 L C 2.541 179.323 176.870 -0.148 0.000 1.073 67 L CA 1.596 56.398 54.840 -0.062 0.000 0.745 67 L CB -0.697 41.367 42.059 0.007 0.000 0.894 67 L HN 0.184 nan 8.230 nan 0.000 0.432 68 K N -0.006 120.323 120.400 -0.119 0.000 2.057 68 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 68 K C 2.089 178.532 176.600 -0.262 0.000 1.049 68 K CA 1.428 57.564 56.287 -0.252 0.000 0.931 68 K CB -0.110 32.384 32.500 -0.011 0.000 0.714 68 K HN 0.270 nan 8.250 nan 0.000 0.440 69 E N 0.822 120.945 120.200 -0.128 0.000 2.085 69 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 69 E C 1.620 178.143 176.600 -0.128 0.000 0.994 69 E CA 1.239 57.580 56.400 -0.098 0.000 0.801 69 E CB 0.287 29.953 29.700 -0.055 0.000 0.743 69 E HN 0.048 nan 8.360 nan 0.000 0.453 70 K N 0.090 120.404 120.400 -0.144 0.000 2.103 70 K HA -0.040 4.279 4.320 -0.000 0.000 0.204 70 K C 2.186 178.675 176.600 -0.185 0.000 1.052 70 K CA 0.576 56.778 56.287 -0.143 0.000 0.945 70 K CB -0.515 31.911 32.500 -0.124 0.000 0.722 70 K HN 0.100 nan 8.250 nan 0.000 0.443 71 V N 2.104 121.854 119.914 -0.274 0.000 2.295 71 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 71 V C 2.288 178.221 176.094 -0.269 0.000 1.049 71 V CA 1.695 63.797 62.300 -0.330 0.000 1.024 71 V CB -0.368 31.096 31.823 -0.599 0.000 0.648 71 V HN 0.323 nan 8.190 nan 0.000 0.447 72 K N -0.081 120.138 120.400 -0.302 0.000 2.063 72 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 72 K C 2.292 178.857 176.600 -0.057 0.000 1.048 72 K CA 1.557 57.776 56.287 -0.113 0.000 0.928 72 K CB -0.239 32.227 32.500 -0.056 0.000 0.713 72 K HN 0.355 nan 8.250 nan 0.000 0.442 73 K N 1.006 121.355 120.400 -0.086 0.000 2.009 73 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 73 K C 2.037 178.591 176.600 -0.076 0.000 1.049 73 K CA 1.446 57.692 56.287 -0.069 0.000 0.929 73 K CB -0.009 32.443 32.500 -0.080 0.000 0.714 73 K HN -0.069 nan 8.250 nan 0.000 0.440 74 V N 0.810 120.660 119.914 -0.107 0.000 2.343 74 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 74 V C 2.528 178.541 176.094 -0.135 0.000 1.051 74 V CA 1.704 63.923 62.300 -0.136 0.000 1.036 74 V CB -0.536 31.184 31.823 -0.171 0.000 0.654 74 V HN 0.500 nan 8.190 nan 0.000 0.451 75 C N 0.536 119.798 119.300 -0.063 0.000 2.429 75 C HA -0.135 4.325 4.460 -0.000 0.000 0.277 75 C C 2.710 177.734 174.990 0.056 0.000 1.262 75 C CA 1.082 60.121 59.018 0.036 0.000 1.733 75 C CB -1.463 26.411 27.740 0.223 0.000 2.010 75 C HN 0.630 nan 8.230 nan 0.000 0.483 76 N N 0.938 119.665 118.700 0.046 0.000 2.205 76 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 76 N C 1.638 177.176 175.510 0.046 0.000 1.015 76 N CA 1.123 54.208 53.050 0.057 0.000 0.862 76 N CB -0.376 38.131 38.487 0.034 0.000 0.986 76 N HN 0.585 nan 8.380 nan 0.000 0.429 77 K N 0.275 120.667 120.400 -0.013 0.000 2.097 77 K HA 0.050 4.370 4.320 -0.000 0.000 0.205 77 K C 1.870 178.443 176.600 -0.045 0.000 1.050 77 K CA 0.701 56.967 56.287 -0.035 0.000 0.938 77 K CB -0.002 32.450 32.500 -0.081 0.000 0.718 77 K HN 0.114 nan 8.250 nan 0.000 0.442 78 L N 0.337 121.497 121.223 -0.104 0.000 2.209 78 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 78 L C 0.643 177.652 176.870 0.232 0.000 1.094 78 L CA -0.031 54.722 54.840 -0.145 0.000 0.790 78 L CB -0.191 41.464 42.059 -0.675 0.000 0.932 78 L HN 0.123 nan 8.230 nan 0.000 0.447 79 D N 0.181 120.752 120.400 0.285 0.000 2.533 79 D HA -0.111 4.529 4.640 -0.000 0.000 0.236 79 D C 0.380 176.888 176.300 0.346 0.000 1.137 79 D CA 0.836 55.063 54.000 0.379 0.000 0.867 79 D CB 0.084 41.067 40.800 0.304 0.000 1.170 79 D HN 0.185 nan 8.370 nan 0.000 0.474 80 H N 1.514 120.634 119.070 0.083 0.000 2.944 80 H HA -0.187 4.369 4.556 -0.000 0.000 0.313 80 H C -0.637 174.477 175.328 -0.356 0.000 1.293 80 H CA 0.495 56.479 56.048 -0.106 0.000 1.173 80 H CB -1.508 28.164 29.762 -0.150 0.000 1.420 80 H HN 0.570 nan 8.280 nan 0.000 0.432 81 H N -1.064 118.070 119.070 0.107 0.000 2.985 81 H HA 0.347 4.903 4.556 -0.000 0.000 0.360 81 H C -0.637 174.719 175.328 0.046 0.000 1.221 81 H CA -0.706 55.378 56.048 0.060 0.000 1.121 81 H CB 1.117 30.878 29.762 -0.001 0.000 1.854 81 H HN 0.129 nan 8.280 nan 0.000 0.551 82 F N 2.107 122.055 119.950 -0.004 0.000 2.438 82 F HA 0.367 4.894 4.527 -0.000 0.000 0.356 82 F C -0.572 175.127 175.800 -0.168 0.000 1.099 82 F CA -0.552 57.352 58.000 -0.161 0.000 1.185 82 F CB 0.153 38.850 39.000 -0.504 0.000 1.115 82 F HN 0.345 nan 8.300 nan 0.000 0.526 83 I N 7.974 128.007 120.570 -0.895 0.000 2.379 83 I HA 0.114 4.284 4.170 -0.000 0.000 0.290 83 I C -0.733 174.685 176.117 -1.165 0.000 1.063 83 I CA -0.607 60.222 61.300 -0.786 0.000 1.351 83 I CB 0.657 38.352 38.000 -0.509 0.000 1.410 83 I HN 0.517 nan 8.210 nan 0.000 0.505 84 L N 8.136 128.926 121.223 -0.722 0.000 2.305 84 L HA 0.684 5.024 4.340 -0.000 0.000 0.284 84 L C -2.720 173.871 176.870 -0.465 0.000 1.013 84 L CA -1.916 52.620 54.840 -0.506 0.000 0.819 84 L CB 0.934 42.875 42.059 -0.197 0.000 1.227 84 L HN 0.208 nan 8.230 nan 0.000 0.417 85 P HA 0.247 nan 4.420 nan 0.000 0.274 85 P C 0.939 178.103 177.300 -0.227 0.000 1.504 85 P CA -0.309 62.630 63.100 -0.269 0.000 1.011 85 P CB 0.523 32.136 31.700 -0.145 0.000 1.366 86 I N -1.123 119.173 120.570 -0.456 0.000 2.756 86 I HA -0.152 4.018 4.170 -0.000 0.000 0.262 86 I C 0.401 176.493 176.117 -0.040 0.000 1.225 86 I CA 1.341 62.361 61.300 -0.466 0.000 1.472 86 I CB -0.761 36.893 38.000 -0.577 0.000 1.094 86 I HN 0.042 nan 8.210 nan 0.000 0.454 87 Y N 1.399 121.683 120.300 -0.027 0.000 2.468 87 Y HA 0.327 4.877 4.550 -0.000 0.000 0.268 87 Y C 1.568 177.472 175.900 0.006 0.000 1.177 87 Y CA -1.255 56.844 58.100 -0.000 0.000 1.265 87 Y CB -0.923 37.512 38.460 -0.041 0.000 1.103 87 Y HN 0.120 nan 8.280 nan 0.000 0.522 88 S N 1.861 117.677 115.700 0.194 0.000 2.563 88 S HA -0.067 4.403 4.470 -0.000 0.000 0.294 88 S C 1.149 175.802 174.600 0.088 0.000 1.279 88 S CA -0.036 58.218 58.200 0.090 0.000 1.069 88 S CB 0.309 63.602 63.200 0.155 0.000 0.828 88 S HN 0.547 nan 8.310 nan 0.000 0.497 89 D N 3.292 123.717 120.400 0.042 0.000 2.339 89 D HA -0.035 4.605 4.640 -0.000 0.000 0.217 89 D C 1.202 177.537 176.300 0.058 0.000 1.050 89 D CA 0.533 54.568 54.000 0.057 0.000 0.856 89 D CB -0.207 40.631 40.800 0.064 0.000 0.922 89 D HN 0.422 nan 8.370 nan 0.000 0.518 90 V N -2.824 117.124 119.914 0.056 0.000 3.330 90 V HA 0.406 4.526 4.120 -0.000 0.000 0.309 90 V C 0.125 176.219 176.094 0.001 0.000 1.481 90 V CA -0.533 61.800 62.300 0.056 0.000 1.068 90 V CB -0.274 31.619 31.823 0.116 0.000 0.935 90 V HN -0.050 nan 8.190 nan 0.000 0.453 91 L N 0.769 121.939 121.223 -0.088 0.000 2.370 91 L HA 0.674 5.013 4.340 -0.000 0.000 0.266 91 L C -0.416 176.138 176.870 -0.527 0.000 1.002 91 L CA -0.605 54.059 54.840 -0.293 0.000 0.818 91 L CB 2.685 44.511 42.059 -0.390 0.000 1.325 91 L HN -0.009 nan 8.230 nan 0.000 0.418 92 K N 2.039 122.111 120.400 -0.547 0.000 2.270 92 K HA 0.624 4.944 4.320 -0.000 0.000 0.255 92 K C -1.669 174.609 176.600 -0.537 0.000 0.936 92 K CA -0.556 55.462 56.287 -0.449 0.000 0.809 92 K CB 2.053 34.460 32.500 -0.154 0.000 1.131 92 K HN 0.227 nan 8.250 nan 0.000 0.427 93 F N 1.622 121.621 119.950 0.081 0.000 2.482 93 F HA 0.389 4.916 4.527 -0.000 0.000 0.331 93 F C 0.117 175.957 175.800 0.067 0.000 1.115 93 F CA -0.739 57.312 58.000 0.085 0.000 0.955 93 F CB 1.736 40.779 39.000 0.072 0.000 1.136 93 F HN 0.292 nan 8.300 nan 0.000 0.452 94 E N 1.442 121.782 120.200 0.233 0.000 2.292 94 E HA 0.296 4.645 4.350 -0.000 0.000 0.272 94 E C -1.465 175.213 176.600 0.129 0.000 0.881 94 E CA -1.224 55.263 56.400 0.145 0.000 0.754 94 E CB 2.198 31.953 29.700 0.092 0.000 1.201 94 E HN 0.437 nan 8.360 nan 0.000 0.425 95 N N 1.022 119.781 118.700 0.098 0.000 2.408 95 N HA 0.254 4.994 4.740 -0.000 0.000 0.257 95 N C -1.320 174.226 175.510 0.060 0.000 1.064 95 N CA -0.043 53.055 53.050 0.079 0.000 0.952 95 N CB 1.160 39.684 38.487 0.062 0.000 1.093 95 N HN 0.094 nan 8.380 nan 0.000 0.490 96 V N 3.340 123.288 119.914 0.058 0.000 2.447 96 V HA 0.310 4.430 4.120 -0.000 0.000 0.292 96 V C 0.701 176.817 176.094 0.037 0.000 1.021 96 V CA -0.712 61.613 62.300 0.041 0.000 0.850 96 V CB 0.902 32.745 31.823 0.034 0.000 1.005 96 V HN 0.837 nan 8.190 nan 0.000 0.426 97 K N 3.857 124.275 120.400 0.030 0.000 1.795 97 K HA -0.287 4.033 4.320 -0.000 0.000 0.138 97 K C 0.846 177.466 176.600 0.034 0.000 1.027 97 K CA 2.256 58.559 56.287 0.027 0.000 0.303 97 K CB -0.713 31.800 32.500 0.022 0.000 0.699 97 K HN 0.728 nan 8.250 nan 0.000 0.789 98 N N 1.374 120.096 118.700 0.036 0.000 2.230 98 N HA 0.092 4.832 4.740 -0.000 0.000 0.202 98 N C -0.627 174.919 175.510 0.061 0.000 1.119 98 N CA 0.149 53.225 53.050 0.044 0.000 0.851 98 N CB 0.081 38.592 38.487 0.040 0.000 0.990 98 N HN 0.215 nan 8.380 nan 0.000 0.497 99 N N 0.465 119.204 118.700 0.064 0.000 2.430 99 N HA 0.475 5.214 4.740 -0.000 0.000 0.298 99 N C -0.674 174.902 175.510 0.109 0.000 1.130 99 N CA -0.391 52.712 53.050 0.089 0.000 0.894 99 N CB 1.882 40.407 38.487 0.064 0.000 1.209 99 N HN -0.049 nan 8.380 nan 0.000 0.503 100 I N 0.689 121.357 120.570 0.164 0.000 2.354 100 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 100 I C 0.185 176.447 176.117 0.242 0.000 0.989 100 I CA -0.688 60.732 61.300 0.199 0.000 1.188 100 I CB 1.387 39.515 38.000 0.213 0.000 1.342 100 I HN 0.229 nan 8.210 nan 0.000 0.457 101 K N 7.160 127.681 120.400 0.201 0.000 2.183 101 K HA 0.629 4.949 4.320 -0.000 0.000 0.274 101 K C -1.133 175.610 176.600 0.239 0.000 1.009 101 K CA -0.473 55.913 56.287 0.166 0.000 0.888 101 K CB 1.068 33.622 32.500 0.091 0.000 1.078 101 K HN 0.545 nan 8.250 nan 0.000 0.459 102 I N 5.771 126.499 120.570 0.263 0.000 2.389 102 I HA 0.289 4.459 4.170 -0.000 0.000 0.288 102 I C -0.756 175.465 176.117 0.174 0.000 0.999 102 I CA -0.940 60.518 61.300 0.264 0.000 1.129 102 I CB 1.503 39.786 38.000 0.472 0.000 1.288 102 I HN 0.484 nan 8.210 nan 0.000 0.444 103 I N 5.936 126.532 120.570 0.042 0.000 2.362 103 I HA 0.324 4.493 4.170 -0.000 0.000 0.289 103 I C -0.013 176.113 176.117 0.014 0.000 0.994 103 I CA -0.034 61.279 61.300 0.023 0.000 1.158 103 I CB 1.270 39.262 38.000 -0.014 0.000 1.315 103 I HN 0.563 nan 8.210 nan 0.000 0.451 104 C N 3.872 123.204 119.300 0.054 0.000 2.347 104 C HA 0.195 4.655 4.460 -0.000 0.000 0.366 104 C C 2.092 177.091 174.990 0.014 0.000 1.241 104 C CA -0.490 58.562 59.018 0.057 0.000 2.360 104 C CB 0.841 28.636 27.740 0.092 0.000 2.290 104 C HN 0.837 nan 8.230 nan 0.000 0.587 105 E N 0.798 121.009 120.200 0.019 0.000 2.153 105 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 105 E C 1.045 177.645 176.600 -0.002 0.000 0.988 105 E CA 1.671 58.078 56.400 0.011 0.000 0.811 105 E CB -0.169 29.547 29.700 0.026 0.000 0.746 105 E HN 0.764 nan 8.360 nan 0.000 0.466 106 D N -0.399 119.993 120.400 -0.012 0.000 2.352 106 D HA -0.077 4.563 4.640 -0.000 0.000 0.232 106 D C 0.194 176.471 176.300 -0.038 0.000 1.055 106 D CA 0.092 54.075 54.000 -0.027 0.000 0.891 106 D CB -0.159 40.615 40.800 -0.043 0.000 0.897 106 D HN -0.014 nan 8.370 nan 0.000 0.529 107 N N -0.693 117.988 118.700 -0.033 0.000 2.909 107 N HA -0.178 4.562 4.740 -0.000 0.000 0.242 107 N C -0.558 174.909 175.510 -0.071 0.000 0.975 107 N CA 1.125 54.150 53.050 -0.043 0.000 0.921 107 N CB -1.779 36.684 38.487 -0.040 0.000 1.112 107 N HN 0.537 nan 8.380 nan 0.000 0.581 108 S N 0.150 115.796 115.700 -0.090 0.000 2.585 108 S HA 0.501 4.971 4.470 -0.000 0.000 0.273 108 S C 0.136 174.634 174.600 -0.169 0.000 1.339 108 S CA -0.242 57.858 58.200 -0.166 0.000 1.028 108 S CB 2.099 65.171 63.200 -0.214 0.000 0.906 108 S HN 0.184 nan 8.310 nan 0.000 0.528 109 E N 0.343 120.366 120.200 -0.295 0.000 2.317 109 E HA 0.527 4.877 4.350 -0.000 0.000 0.270 109 E C -1.677 174.645 176.600 -0.463 0.000 0.885 109 E CA -0.628 55.640 56.400 -0.220 0.000 0.760 109 E CB 1.619 31.233 29.700 -0.142 0.000 1.227 109 E HN 0.690 nan 8.360 nan 0.000 0.434 110 Y N -0.002 120.195 120.300 -0.172 0.000 2.536 110 Y HA 0.559 5.109 4.550 -0.000 0.000 0.347 110 Y C -0.142 175.527 175.900 -0.386 0.000 1.000 110 Y CA -0.856 57.026 58.100 -0.363 0.000 1.051 110 Y CB 2.544 40.785 38.460 -0.365 0.000 1.259 110 Y HN 0.338 nan 8.280 nan 0.000 0.468 111 S N 2.368 117.784 115.700 -0.472 0.000 2.677 111 S HA 0.789 5.259 4.470 -0.000 0.000 0.283 111 S C -1.803 172.490 174.600 -0.511 0.000 1.159 111 S CA -0.521 57.484 58.200 -0.326 0.000 1.001 111 S CB 0.067 63.181 63.200 -0.143 0.000 1.032 111 S HN 0.422 nan 8.310 nan 0.000 0.487 112 F N 3.216 123.169 119.950 0.004 0.000 2.561 112 F HA 0.612 5.139 4.527 -0.000 0.000 0.321 112 F C -2.378 173.438 175.800 0.026 0.000 1.065 112 F CA -2.555 55.443 58.000 -0.003 0.000 0.934 112 F CB 0.758 39.731 39.000 -0.044 0.000 1.215 112 F HN 0.287 nan 8.300 nan 0.000 0.471 113 P HA 0.028 nan 4.420 nan 0.000 0.266 113 P C 0.719 178.114 177.300 0.158 0.000 1.195 113 P CA 0.117 63.307 63.100 0.149 0.000 0.768 113 P CB 0.773 32.543 31.700 0.116 0.000 0.838 114 E N 3.082 123.351 120.200 0.116 0.000 2.114 114 E HA -0.290 4.060 4.350 -0.000 0.000 0.199 114 E C 1.650 178.303 176.600 0.087 0.000 1.008 114 E CA 1.255 57.709 56.400 0.091 0.000 0.810 114 E CB -0.052 29.685 29.700 0.061 0.000 0.739 114 E HN 0.262 nan 8.360 nan 0.000 0.456 115 R N -0.107 120.450 120.500 0.094 0.000 2.328 115 R HA -0.102 4.238 4.340 -0.000 0.000 0.207 115 R C 0.566 176.965 176.300 0.166 0.000 1.056 115 R CA 1.265 57.430 56.100 0.108 0.000 1.016 115 R CB 0.168 30.520 30.300 0.086 0.000 0.872 115 R HN 0.177 nan 8.270 nan 0.000 0.471 116 D N -1.432 119.067 120.400 0.165 0.000 2.360 116 D HA 0.058 4.698 4.640 -0.000 0.000 0.210 116 D C -0.331 176.099 176.300 0.218 0.000 1.047 116 D CA 0.289 54.401 54.000 0.186 0.000 0.854 116 D CB 0.413 41.313 40.800 0.168 0.000 0.936 116 D HN 0.113 nan 8.370 nan 0.000 0.514 117 C N 0.840 120.234 119.300 0.156 0.000 2.376 117 C HA 0.610 5.069 4.460 -0.000 0.000 0.335 117 C C 0.210 175.154 174.990 -0.076 0.000 1.229 117 C CA -1.244 57.814 59.018 0.067 0.000 1.867 117 C CB 0.538 28.295 27.740 0.029 0.000 2.319 117 C HN 0.177 nan 8.230 nan 0.000 0.515 118 I N 2.989 123.427 120.570 -0.219 0.000 2.330 118 I HA 0.294 4.464 4.170 -0.000 0.000 0.289 118 I C -0.161 175.728 176.117 -0.380 0.000 1.001 118 I CA -0.036 61.026 61.300 -0.396 0.000 1.193 118 I CB 0.258 37.927 38.000 -0.553 0.000 1.345 118 I HN 0.558 nan 8.210 nan 0.000 0.461 119 K N 8.189 128.374 120.400 -0.357 0.000 2.292 119 K HA 0.414 4.734 4.320 -0.000 0.000 0.290 119 K C -1.090 175.228 176.600 -0.471 0.000 1.083 119 K CA -0.189 55.855 56.287 -0.405 0.000 0.918 119 K CB 0.472 32.763 32.500 -0.348 0.000 1.089 119 K HN 0.568 nan 8.250 nan 0.000 0.473 120 L N 5.098 125.986 121.223 -0.558 0.000 2.322 120 L HA 0.360 4.700 4.340 -0.000 0.000 0.279 120 L C -2.059 174.436 176.870 -0.624 0.000 1.036 120 L CA -2.451 51.974 54.840 -0.691 0.000 0.807 120 L CB 1.497 43.060 42.059 -0.828 0.000 1.226 120 L HN 0.360 nan 8.230 nan 0.000 0.433 121 P HA 0.209 nan 4.420 nan 0.000 0.225 121 P C -0.856 176.252 177.300 -0.319 0.000 1.813 121 P CA 0.133 62.833 63.100 -0.666 0.000 1.013 121 P CB -0.509 30.999 31.700 -0.319 0.000 1.961 122 I N -3.133 117.250 120.570 -0.311 0.000 2.865 122 I HA 0.467 4.637 4.170 -0.000 0.000 0.302 122 I C 0.710 176.808 176.117 -0.032 0.000 1.140 122 I CA -1.307 59.948 61.300 -0.075 0.000 1.021 122 I CB 2.811 40.736 38.000 -0.126 0.000 1.233 122 I HN -0.282 nan 8.210 nan 0.000 0.427 123 K N 0.920 121.325 120.400 0.008 0.000 2.116 123 K HA 0.120 4.440 4.320 -0.000 0.000 0.203 123 K C -0.415 175.911 176.600 -0.456 0.000 1.052 123 K CA 0.972 57.144 56.287 -0.191 0.000 0.952 123 K CB -0.043 32.292 32.500 -0.275 0.000 0.729 123 K HN 0.660 nan 8.250 nan 0.000 0.446 124 H N -1.528 117.587 119.070 0.074 0.000 2.851 124 H HA 0.114 4.670 4.556 -0.000 0.000 0.372 124 H C -0.397 174.949 175.328 0.030 0.000 1.158 124 H CA -0.765 55.332 56.048 0.082 0.000 1.159 124 H CB 1.773 31.625 29.762 0.151 0.000 1.757 124 H HN -0.082 nan 8.280 nan 0.000 0.546 125 S N 0.664 116.446 115.700 0.137 0.000 2.815 125 S HA 0.104 4.574 4.470 -0.000 0.000 0.254 125 S C 0.258 174.983 174.600 0.208 0.000 1.197 125 S CA -0.573 57.676 58.200 0.082 0.000 1.216 125 S CB -0.980 62.232 63.200 0.021 0.000 0.871 125 S HN 0.605 nan 8.310 nan 0.000 0.473 126 S N 0.435 116.260 115.700 0.208 0.000 2.603 126 S HA 0.243 4.713 4.470 -0.000 0.000 0.268 126 S C 1.203 175.869 174.600 0.110 0.000 1.317 126 S CA -0.375 57.942 58.200 0.195 0.000 1.012 126 S CB 0.631 63.927 63.200 0.161 0.000 0.926 126 S HN 0.330 nan 8.310 nan 0.000 0.539 127 T N 1.967 116.592 114.554 0.117 0.000 2.759 127 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 127 T C 1.494 176.236 174.700 0.071 0.000 1.042 127 T CA 1.994 64.155 62.100 0.102 0.000 1.140 127 T CB -0.542 68.387 68.868 0.102 0.000 0.864 127 T HN 0.767 nan 8.240 nan 0.000 0.455 128 E N 1.232 121.470 120.200 0.065 0.000 2.049 128 E HA -0.144 4.205 4.350 -0.000 0.000 0.198 128 E C 2.355 178.987 176.600 0.052 0.000 1.007 128 E CA 1.342 57.773 56.400 0.052 0.000 0.809 128 E CB -0.145 29.581 29.700 0.043 0.000 0.749 128 E HN 0.575 nan 8.360 nan 0.000 0.450 129 E N -0.120 120.118 120.200 0.065 0.000 2.107 129 E HA -0.095 4.254 4.350 -0.000 0.000 0.191 129 E C 2.182 178.809 176.600 0.044 0.000 0.982 129 E CA 0.590 57.029 56.400 0.066 0.000 0.809 129 E CB -0.067 29.692 29.700 0.098 0.000 0.756 129 E HN 0.275 nan 8.360 nan 0.000 0.459 130 I N 1.036 121.613 120.570 0.011 0.000 2.208 130 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 130 I C 2.587 178.739 176.117 0.058 0.000 1.097 130 I CA 1.250 62.541 61.300 -0.015 0.000 1.363 130 I CB -0.636 37.296 38.000 -0.114 0.000 1.051 130 I HN 0.146 nan 8.210 nan 0.000 0.413 131 G N 0.122 108.954 108.800 0.053 0.000 2.476 131 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 131 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 131 G C 1.569 176.479 174.900 0.018 0.000 1.164 131 G CA 0.686 45.814 45.100 0.046 0.000 0.768 131 G HN 0.414 nan 8.290 nan 0.000 0.560 132 Q N -1.035 118.779 119.800 0.024 0.000 2.096 132 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 132 Q C 2.249 178.253 176.000 0.008 0.000 0.982 132 Q CA 1.569 57.375 55.803 0.004 0.000 0.850 132 Q CB -0.335 28.415 28.738 0.021 0.000 0.901 132 Q HN 0.662 nan 8.270 nan 0.000 0.422 133 Y N 1.113 121.365 120.300 -0.079 0.000 2.114 133 Y HA -0.242 4.308 4.550 -0.000 0.000 0.284 133 Y C 1.866 177.692 175.900 -0.123 0.000 1.143 133 Y CA 1.563 59.599 58.100 -0.107 0.000 1.135 133 Y CB -0.233 38.142 38.460 -0.142 0.000 0.980 133 Y HN 0.014 nan 8.280 nan 0.000 0.499 134 I N -0.445 120.028 120.570 -0.161 0.000 2.226 134 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 134 I C 2.374 178.349 176.117 -0.238 0.000 1.100 134 I CA 1.414 62.567 61.300 -0.245 0.000 1.374 134 I CB -0.510 37.440 38.000 -0.083 0.000 1.057 134 I HN 0.341 nan 8.210 nan 0.000 0.413 135 L N 1.244 122.370 121.223 -0.162 0.000 2.012 135 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 135 L C 2.190 178.949 176.870 -0.184 0.000 1.073 135 L CA 1.990 56.737 54.840 -0.154 0.000 0.748 135 L CB -0.804 41.179 42.059 -0.126 0.000 0.891 135 L HN 0.202 nan 8.230 nan 0.000 0.431 136 N N -0.443 118.135 118.700 -0.202 0.000 2.069 136 N HA -0.196 4.544 4.740 -0.000 0.000 0.191 136 N C 1.811 177.173 175.510 -0.248 0.000 1.031 136 N CA 1.455 54.385 53.050 -0.200 0.000 0.852 136 N CB -0.439 37.941 38.487 -0.177 0.000 1.018 136 N HN 0.460 nan 8.380 nan 0.000 0.423 137 Q N 0.679 120.251 119.800 -0.380 0.000 2.061 137 Q HA -0.062 4.278 4.340 -0.000 0.000 0.204 137 Q C 2.422 178.276 176.000 -0.243 0.000 0.984 137 Q CA 0.884 56.465 55.803 -0.370 0.000 0.846 137 Q CB -0.649 27.764 28.738 -0.541 0.000 0.902 137 Q HN 0.432 nan 8.270 nan 0.000 0.421 138 L N 0.114 121.204 121.223 -0.223 0.000 2.083 138 L HA -0.176 4.163 4.340 -0.000 0.000 0.209 138 L C 2.426 179.211 176.870 -0.141 0.000 1.083 138 L CA 0.802 55.541 54.840 -0.169 0.000 0.752 138 L CB -0.355 41.611 42.059 -0.156 0.000 0.899 138 L HN 0.189 nan 8.230 nan 0.000 0.433 139 I N -0.526 119.959 120.570 -0.142 0.000 2.286 139 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 139 I C 2.374 178.431 176.117 -0.101 0.000 1.115 139 I CA 1.329 62.560 61.300 -0.115 0.000 1.392 139 I CB -0.214 37.719 38.000 -0.111 0.000 1.065 139 I HN 0.324 nan 8.210 nan 0.000 0.418 140 E N 0.197 120.328 120.200 -0.114 0.000 2.072 140 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 140 E C 0.892 177.437 176.600 -0.090 0.000 0.982 140 E CA 0.407 56.749 56.400 -0.097 0.000 0.803 140 E CB 0.099 29.735 29.700 -0.106 0.000 0.755 140 E HN 0.397 nan 8.360 nan 0.000 0.453 144 V N 3.513 123.404 119.914 -0.038 0.000 2.453 144 V HA -0.212 3.908 4.120 -0.000 0.000 0.252 144 V C 1.866 177.946 176.094 -0.022 0.000 1.068 144 V CA 3.454 65.736 62.300 -0.029 0.000 1.070 144 V CB -0.337 31.471 31.823 -0.025 0.000 0.664 144 V HN 0.690 nan 8.190 nan 0.000 0.461 145 S N -0.745 114.940 115.700 -0.024 0.000 2.446 145 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 145 S C 1.884 176.466 174.600 -0.030 0.000 1.016 145 S CA 1.207 59.391 58.200 -0.026 0.000 0.943 145 S CB -0.270 62.916 63.200 -0.024 0.000 0.786 145 S HN 0.554 nan 8.310 nan 0.000 0.508 146 L N 1.933 123.140 121.223 -0.026 0.000 1.994 146 L HA 0.091 4.431 4.340 -0.000 0.000 0.208 146 L C 2.268 179.126 176.870 -0.020 0.000 1.071 146 L CA 1.677 56.504 54.840 -0.023 0.000 0.745 146 L CB -0.807 41.240 42.059 -0.020 0.000 0.892 146 L HN 0.354 nan 8.230 nan 0.000 0.431 147 L N -0.538 120.674 121.223 -0.018 0.000 2.043 147 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 147 L C 2.678 179.550 176.870 0.002 0.000 1.075 147 L CA 1.245 56.083 54.840 -0.005 0.000 0.752 147 L CB -0.936 41.116 42.059 -0.011 0.000 0.891 147 L HN 0.266 nan 8.230 nan 0.000 0.432 148 K N 0.319 120.707 120.400 -0.019 0.000 2.057 148 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 148 K C 2.353 178.853 176.600 -0.166 0.000 1.050 148 K CA 1.707 57.963 56.287 -0.052 0.000 0.935 148 K CB -0.689 31.787 32.500 -0.040 0.000 0.715 148 K HN 0.444 nan 8.250 nan 0.000 0.439 149 S N 0.754 116.377 115.700 -0.128 0.000 2.423 149 S HA -0.075 4.395 4.470 -0.000 0.000 0.231 149 S C 1.800 176.310 174.600 -0.150 0.000 1.014 149 S CA 0.655 58.760 58.200 -0.158 0.000 0.965 149 S CB -0.147 63.010 63.200 -0.072 0.000 0.785 149 S HN 0.237 nan 8.310 nan 0.000 0.495 150 R N -0.201 120.268 120.500 -0.050 0.000 2.310 150 R HA 0.193 4.532 4.340 -0.000 0.000 0.202 150 R C -0.234 176.192 176.300 0.209 0.000 0.933 150 R CA 0.384 56.526 56.100 0.071 0.000 1.054 150 R CB -0.288 30.058 30.300 0.076 0.000 0.985 150 R HN 0.594 nan 8.270 nan 0.000 0.489 151 H N -0.835 118.329 119.070 0.156 0.000 2.936 151 H HA -0.136 4.420 4.556 -0.000 0.000 0.276 151 H C -0.506 175.025 175.328 0.338 0.000 1.216 151 H CA 0.387 56.584 56.048 0.248 0.000 1.132 151 H CB -1.687 28.248 29.762 0.289 0.000 1.303 151 H HN 0.182 nan 8.280 nan 0.000 0.370 152 I N 2.345 123.076 120.570 0.268 0.000 2.471 152 I HA 0.002 4.172 4.170 -0.000 0.000 0.286 152 I C 1.703 177.947 176.117 0.212 0.000 1.079 152 I CA 0.431 61.836 61.300 0.174 0.000 1.398 152 I CB 0.504 38.535 38.000 0.052 0.000 1.403 152 I HN 0.416 nan 8.210 nan 0.000 0.530 153 H N 5.452 124.600 119.070 0.130 0.000 3.058 153 H HA 0.189 4.745 4.556 -0.000 0.000 0.266 153 H C -0.907 174.554 175.328 0.221 0.000 1.135 153 H CA -0.264 55.895 56.048 0.185 0.000 1.174 153 H CB 0.294 30.195 29.762 0.233 0.000 1.581 153 H HN 0.571 nan 8.280 nan 0.000 0.553 154 Y N 0.982 121.105 120.300 -0.296 0.000 2.482 154 Y HA 0.521 5.071 4.550 -0.000 0.000 0.334 154 Y C -2.022 173.712 175.900 -0.276 0.000 1.091 154 Y CA -1.353 56.531 58.100 -0.360 0.000 1.027 154 Y CB 1.857 40.006 38.460 -0.517 0.000 1.306 154 Y HN 0.149 nan 8.280 nan 0.000 0.446 155 I N 5.777 125.842 120.570 -0.842 0.000 2.619 155 I HA 0.564 4.733 4.170 -0.000 0.000 0.292 155 I C -1.980 173.683 176.117 -0.756 0.000 1.100 155 I CA -0.436 60.498 61.300 -0.611 0.000 1.043 155 I CB 2.000 39.813 38.000 -0.311 0.000 1.239 155 I HN 0.871 nan 8.210 nan 0.000 0.420 156 E N 8.134 128.051 120.200 -0.472 0.000 2.290 156 E HA 0.510 4.860 4.350 -0.000 0.000 0.274 156 E C -1.797 174.729 176.600 -0.123 0.000 0.889 156 E CA -0.808 55.417 56.400 -0.292 0.000 0.760 156 E CB 2.425 32.013 29.700 -0.186 0.000 1.206 156 E HN 0.694 nan 8.360 nan 0.000 0.419 157 I N 0.362 120.887 120.570 -0.074 0.000 2.603 157 I HA 0.622 4.791 4.170 -0.000 0.000 0.300 157 I C -0.887 175.240 176.117 0.016 0.000 1.017 157 I CA -0.598 60.689 61.300 -0.022 0.000 1.098 157 I CB 2.317 40.302 38.000 -0.025 0.000 1.279 157 I HN 0.231 nan 8.210 nan 0.000 0.437 158 S N 4.401 120.124 115.700 0.038 0.000 2.451 158 S HA 0.656 5.126 4.470 -0.000 0.000 0.301 158 S C -0.458 174.183 174.600 0.068 0.000 1.116 158 S CA -0.619 57.610 58.200 0.049 0.000 1.093 158 S CB 1.760 64.987 63.200 0.045 0.000 1.017 158 S HN 0.484 nan 8.310 nan 0.000 0.482 159 V N 3.371 123.328 119.914 0.072 0.000 2.407 159 V HA 0.491 4.611 4.120 -0.000 0.000 0.291 159 V C 0.088 176.224 176.094 0.071 0.000 1.018 159 V CA -0.782 61.578 62.300 0.101 0.000 0.842 159 V CB 1.455 33.360 31.823 0.136 0.000 0.996 159 V HN 0.948 nan 8.190 nan 0.000 0.426 160 S N 2.417 118.142 115.700 0.041 0.000 2.508 160 S HA 0.383 4.853 4.470 -0.000 0.000 0.284 160 S C 0.691 175.240 174.600 -0.085 0.000 1.192 160 S CA -0.342 57.847 58.200 -0.018 0.000 1.070 160 S CB 1.438 64.615 63.200 -0.037 0.000 1.004 160 S HN 0.901 nan 8.310 nan 0.000 0.493 161 E N 2.102 122.188 120.200 -0.189 0.000 2.385 161 E HA 0.142 4.491 4.350 -0.000 0.000 0.194 161 E C 0.653 176.965 176.600 -0.481 0.000 1.013 161 E CA 0.381 56.449 56.400 -0.555 0.000 0.866 161 E CB 0.030 29.296 29.700 -0.723 0.000 0.832 161 E HN 0.728 nan 8.360 nan 0.000 0.500 162 S N -0.865 114.693 115.700 -0.238 0.000 2.656 162 S HA 0.327 4.797 4.470 -0.000 0.000 0.273 162 S C -2.538 172.012 174.600 -0.083 0.000 1.168 162 S CA -1.305 56.819 58.200 -0.126 0.000 0.817 162 S CB 1.416 64.578 63.200 -0.064 0.000 1.146 162 S HN -0.216 nan 8.310 nan 0.000 0.475 163 P HA 0.047 nan 4.420 nan 0.000 0.231 163 P C 1.110 178.391 177.300 -0.031 0.000 1.158 163 P CA 1.434 64.510 63.100 -0.041 0.000 0.763 163 P CB -0.255 31.426 31.700 -0.032 0.000 0.805 164 T N -5.519 109.016 114.554 -0.031 0.000 3.001 164 T HA 0.107 4.457 4.350 -0.000 0.000 0.251 164 T C 0.542 175.230 174.700 -0.020 0.000 1.040 164 T CA -0.253 61.835 62.100 -0.020 0.000 0.985 164 T CB -0.155 68.706 68.868 -0.012 0.000 1.011 164 T HN 0.182 nan 8.240 nan 0.000 0.509 165 Q N 1.292 121.072 119.800 -0.033 0.000 2.289 165 Q HA 0.630 4.970 4.340 -0.000 0.000 0.270 165 Q C -1.536 174.444 176.000 -0.033 0.000 1.038 165 Q CA -1.082 54.703 55.803 -0.029 0.000 0.812 165 Q CB 2.562 31.284 28.738 -0.028 0.000 1.300 165 Q HN 0.489 nan 8.270 nan 0.000 0.427 166 K N -0.097 120.297 120.400 -0.011 0.000 2.536 166 K HA 0.877 5.196 4.320 -0.000 0.000 0.269 166 K C -1.700 174.912 176.600 0.020 0.000 0.965 166 K CA -0.865 55.423 56.287 0.003 0.000 0.860 166 K CB 2.228 34.732 32.500 0.007 0.000 1.423 166 K HN 0.606 nan 8.250 nan 0.000 0.438 167 A N 1.824 124.664 122.820 0.034 0.000 2.337 167 A HA 0.733 5.053 4.320 -0.000 0.000 0.329 167 A C -1.085 176.528 177.584 0.048 0.000 1.146 167 A CA -0.935 51.127 52.037 0.042 0.000 0.800 167 A CB 0.381 19.409 19.000 0.048 0.000 1.220 167 A HN 0.576 nan 8.150 nan 0.000 0.472 168 I N 2.176 122.779 120.570 0.055 0.000 2.439 168 I HA 0.457 4.626 4.170 -0.000 0.000 0.285 168 I C -0.115 176.056 176.117 0.090 0.000 1.021 168 I CA -0.504 60.835 61.300 0.065 0.000 1.091 168 I CB 1.881 39.922 38.000 0.068 0.000 1.242 168 I HN 0.506 nan 8.210 nan 0.000 0.439 169 V N 3.364 123.316 119.914 0.065 0.000 2.919 169 V HA 0.785 4.905 4.120 -0.000 0.000 0.316 169 V C -0.660 175.452 176.094 0.030 0.000 1.077 169 V CA -0.292 62.035 62.300 0.045 0.000 0.977 169 V CB 1.890 33.701 31.823 -0.021 0.000 1.039 169 V HN 0.875 nan 8.190 nan 0.000 0.441 170 H N 0.856 119.864 119.070 -0.103 0.000 2.990 170 H HA 0.725 5.281 4.556 -0.000 0.000 0.343 170 H C -1.727 173.470 175.328 -0.219 0.000 1.270 170 H CA -1.047 54.843 56.048 -0.262 0.000 1.118 170 H CB 2.514 32.111 29.762 -0.275 0.000 1.861 170 H HN 0.821 nan 8.280 nan 0.000 0.544 171 K N 1.563 121.775 120.400 -0.314 0.000 2.513 171 K HA 0.312 4.632 4.320 -0.000 0.000 0.251 171 K C -1.847 174.662 176.600 -0.151 0.000 0.939 171 K CA -0.610 55.570 56.287 -0.178 0.000 0.793 171 K CB 2.116 34.528 32.500 -0.147 0.000 1.241 171 K HN 0.463 nan 8.250 nan 0.000 0.431 172 Y N 4.550 124.936 120.300 0.143 0.000 2.316 172 Y HA 0.324 4.873 4.550 -0.000 0.000 0.331 172 Y C 0.526 176.495 175.900 0.114 0.000 1.083 172 Y CA -0.151 58.071 58.100 0.204 0.000 1.206 172 Y CB 0.693 39.303 38.460 0.249 0.000 1.195 172 Y HN 0.451 nan 8.280 nan 0.000 0.497 173 I N 0.000 120.718 120.570 0.247 0.000 2.984 173 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 173 I CA 0.000 61.399 61.300 0.166 0.000 1.566 173 I CB 0.000 38.043 38.000 0.072 0.000 1.214 173 I HN 0.000 nan 8.210 nan 0.000 0.494