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 1s4i_1_A DATA FIRST_RESID 40 DATA SEQUENCE AFGHHVQLVN REGKAVGFIE IKESDDEGLD IHISANSLRP GASLGFHIYE DATA SEQUENCE KGScVRPDFE SAGGPFNPLN KEHGFNNPMG HHAGDLPNLE VGADGKVDVI DATA SEQUENCE MNAPDTSLKK GSKLNILDED GSAFIIHEQA DDYLTNPSGN SGARIVcGAL DATA SEQUENCE L 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 40 A HA 0.000 nan 4.320 nan 0.000 0.244 40 A C 0.000 177.533 177.584 -0.084 0.000 1.274 40 A CA 0.000 51.895 52.037 -0.236 0.000 0.836 40 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 41 F N -0.134 119.841 119.950 0.042 0.000 2.397 41 F HA 0.582 5.110 4.527 0.003 0.000 0.331 41 F C 1.376 177.208 175.800 0.054 0.000 1.090 41 F CA 1.547 59.591 58.000 0.072 0.000 1.065 41 F CB 2.345 41.415 39.000 0.116 0.000 1.184 41 F HN 0.817 nan 8.300 nan 0.000 0.499 42 G N 0.150 109.087 108.800 0.229 0.000 2.714 42 G HA2 -0.006 3.955 3.960 0.002 0.000 0.204 42 G HA3 -0.006 3.955 3.960 0.002 0.000 0.204 42 G C -0.067 174.893 174.900 0.100 0.000 1.197 42 G CA -0.052 45.092 45.100 0.073 0.000 0.642 42 G HN 0.504 nan 8.290 nan 0.000 0.849 43 H N 1.361 120.527 119.070 0.161 0.000 2.820 43 H HA 0.213 4.771 4.556 0.002 0.000 0.248 43 H C -0.474 174.944 175.328 0.149 0.000 1.714 43 H CA -0.372 55.758 56.048 0.137 0.000 1.334 43 H CB -0.388 29.447 29.762 0.122 0.000 1.693 43 H HN 0.428 nan 8.280 nan 0.000 0.548 44 H N 2.120 121.270 119.070 0.133 0.000 3.082 44 H HA 0.163 4.720 4.556 0.003 0.000 0.275 44 H C -0.153 175.240 175.328 0.109 0.000 1.032 44 H CA -0.318 55.783 56.048 0.088 0.000 1.477 44 H CB 0.288 30.037 29.762 -0.021 0.000 1.520 44 H HN 0.280 nan 8.280 nan 0.000 0.521 45 V N 3.759 123.690 119.914 0.028 0.000 2.448 45 V HA 0.327 4.448 4.120 0.002 0.000 0.295 45 V C -0.267 175.887 176.094 0.100 0.000 1.025 45 V CA -0.947 61.429 62.300 0.127 0.000 0.859 45 V CB 1.718 33.627 31.823 0.143 0.000 0.988 45 V HN 0.831 nan 8.190 nan 0.000 0.431 46 Q N 4.303 124.216 119.800 0.187 0.000 2.332 46 Q HA 0.490 4.831 4.340 0.002 0.000 0.263 46 Q C -0.782 175.269 176.000 0.086 0.000 0.979 46 Q CA -0.182 55.719 55.803 0.164 0.000 0.885 46 Q CB 1.593 30.428 28.738 0.162 0.000 1.218 46 Q HN 0.781 nan 8.270 nan 0.000 0.405 47 L N 3.085 124.339 121.223 0.051 0.000 2.312 47 L HA 0.501 4.842 4.340 0.002 0.000 0.281 47 L C -0.210 176.664 176.870 0.006 0.000 1.070 47 L CA -0.884 53.954 54.840 -0.004 0.000 0.805 47 L CB 1.079 43.105 42.059 -0.055 0.000 1.174 47 L HN 0.379 nan 8.230 nan 0.000 0.434 48 V N -0.488 119.414 119.914 -0.020 0.000 2.680 48 V HA 0.621 4.743 4.120 0.002 0.000 0.309 48 V C -0.459 175.675 176.094 0.068 0.000 1.052 48 V CA -0.814 61.514 62.300 0.047 0.000 0.908 48 V CB 1.658 33.556 31.823 0.124 0.000 1.001 48 V HN 0.871 nan 8.190 nan 0.000 0.431 49 N N 3.629 122.403 118.700 0.124 0.000 2.717 49 N HA 0.409 5.150 4.740 0.002 0.000 0.314 49 N C 0.718 176.392 175.510 0.273 0.000 1.324 49 N CA -0.600 52.556 53.050 0.176 0.000 0.902 49 N CB 0.563 39.103 38.487 0.089 0.000 1.126 49 N HN 0.566 nan 8.380 nan 0.000 0.579 50 R N -0.816 119.793 120.500 0.183 0.000 2.115 50 R HA -0.006 4.335 4.340 0.002 0.000 0.226 50 R C 0.938 177.249 176.300 0.017 0.000 1.100 50 R CA 1.602 57.747 56.100 0.076 0.000 0.980 50 R CB -0.165 30.151 30.300 0.027 0.000 0.875 50 R HN 0.798 nan 8.270 nan 0.000 0.445 51 E N -1.273 118.949 120.200 0.038 0.000 2.465 51 E HA 0.222 4.573 4.350 0.002 0.000 0.195 51 E C 0.512 177.130 176.600 0.031 0.000 1.028 51 E CA 0.328 56.739 56.400 0.018 0.000 0.899 51 E CB 0.919 30.626 29.700 0.011 0.000 1.032 51 E HN 0.261 nan 8.360 nan 0.000 0.468 52 G N 1.583 110.419 108.800 0.060 0.000 2.141 52 G HA2 -0.283 3.679 3.960 0.002 0.000 0.231 52 G HA3 -0.283 3.679 3.960 0.002 0.000 0.231 52 G C 0.113 175.050 174.900 0.062 0.000 0.984 52 G CA -0.024 45.116 45.100 0.067 0.000 0.660 52 G HN 0.196 nan 8.290 nan 0.000 0.525 53 K N 0.885 121.319 120.400 0.056 0.000 2.185 53 K HA 0.658 4.979 4.320 0.002 0.000 0.271 53 K C 0.846 177.476 176.600 0.051 0.000 1.013 53 K CA 0.154 56.469 56.287 0.046 0.000 0.943 53 K CB 0.846 33.368 32.500 0.036 0.000 0.998 53 K HN 0.578 nan 8.250 nan 0.000 0.468 54 A N 2.750 125.598 122.820 0.047 0.000 2.491 54 A HA 0.175 4.496 4.320 0.002 0.000 0.261 54 A C 0.458 178.064 177.584 0.037 0.000 1.101 54 A CA -0.271 51.797 52.037 0.051 0.000 0.772 54 A CB -0.246 18.790 19.000 0.059 0.000 1.043 54 A HN 0.585 nan 8.150 nan 0.000 0.501 55 V N 0.724 120.652 119.914 0.022 0.000 2.991 55 V HA 0.673 4.795 4.120 0.002 0.000 0.355 55 V C 0.547 176.618 176.094 -0.038 0.000 1.384 55 V CA 0.409 62.704 62.300 -0.008 0.000 1.171 55 V CB -1.040 30.772 31.823 -0.018 0.000 1.190 55 V HN 2.341 nan 8.190 nan 0.000 0.540 56 G N 1.171 109.974 108.800 0.006 0.000 2.306 56 G HA2 0.247 4.208 3.960 0.002 0.000 0.262 56 G HA3 0.247 4.208 3.960 0.002 0.000 0.262 56 G C -0.967 173.965 174.900 0.052 0.000 1.263 56 G CA -0.094 44.998 45.100 -0.013 0.000 1.088 56 G HN 1.717 nan 8.290 nan 0.000 0.489 57 F N -1.718 118.112 119.950 -0.200 0.000 2.686 57 F HA 0.879 5.408 4.527 0.003 0.000 0.311 57 F C -0.916 174.650 175.800 -0.390 0.000 1.128 57 F CA -1.566 56.249 58.000 -0.308 0.000 0.946 57 F CB 1.230 39.955 39.000 -0.458 0.000 1.336 57 F HN 0.598 nan 8.300 nan 0.000 0.457 58 I N 1.383 121.854 120.570 -0.165 0.000 2.646 58 I HA 0.475 4.646 4.170 0.002 0.000 0.299 58 I C -0.931 175.140 176.117 -0.077 0.000 1.036 58 I CA -0.605 60.553 61.300 -0.237 0.000 1.074 58 I CB 2.280 40.049 38.000 -0.385 0.000 1.258 58 I HN 0.690 nan 8.210 nan 0.000 0.430 59 E N 5.786 125.998 120.200 0.020 0.000 2.367 59 E HA 0.651 5.002 4.350 0.002 0.000 0.273 59 E C -1.322 175.488 176.600 0.351 0.000 0.903 59 E CA -0.795 55.721 56.400 0.193 0.000 0.764 59 E CB 3.496 33.365 29.700 0.282 0.000 1.252 59 E HN 0.493 nan 8.360 nan 0.000 0.446 60 I N -1.536 119.281 120.570 0.412 0.000 3.042 60 I HA 0.694 4.865 4.170 0.002 0.000 0.310 60 I C -1.162 175.060 176.117 0.176 0.000 1.117 60 I CA -1.020 60.492 61.300 0.355 0.000 1.003 60 I CB 2.290 40.434 38.000 0.240 0.000 1.228 60 I HN 0.502 nan 8.210 nan 0.000 0.443 61 K N 1.366 121.735 120.400 -0.052 0.000 2.556 61 K HA 0.448 4.770 4.320 0.002 0.000 0.274 61 K C -1.493 175.034 176.600 -0.122 0.000 0.966 61 K CA -0.827 55.323 56.287 -0.228 0.000 0.865 61 K CB 1.922 33.990 32.500 -0.720 0.000 1.444 61 K HN 0.650 nan 8.250 nan 0.000 0.433 62 E N 1.464 121.611 120.200 -0.088 0.000 2.351 62 E HA 0.003 4.354 4.350 0.002 0.000 0.266 62 E C -0.449 176.104 176.600 -0.079 0.000 1.031 62 E CA -0.107 56.263 56.400 -0.050 0.000 0.911 62 E CB 1.162 30.846 29.700 -0.027 0.000 0.986 62 E HN 0.483 nan 8.360 nan 0.000 0.446 63 S N 3.151 118.826 115.700 -0.041 0.000 2.558 63 S HA -0.047 4.425 4.470 0.002 0.000 0.288 63 S C -0.196 174.388 174.600 -0.027 0.000 1.318 63 S CA -0.662 57.521 58.200 -0.029 0.000 1.056 63 S CB 0.319 63.525 63.200 0.010 0.000 0.853 63 S HN 0.379 nan 8.310 nan 0.000 0.505 64 D N 4.112 124.496 120.400 -0.026 0.000 2.540 64 D HA 0.346 4.988 4.640 0.002 0.000 0.251 64 D C -0.529 175.769 176.300 -0.004 0.000 1.159 64 D CA -0.513 53.476 54.000 -0.018 0.000 0.974 64 D CB 0.091 40.877 40.800 -0.023 0.000 0.996 64 D HN 0.422 nan 8.370 nan 0.000 0.512 65 D N 0.402 120.803 120.400 0.000 0.000 2.553 65 D HA 0.427 5.068 4.640 0.002 0.000 0.249 65 D C -0.155 176.151 176.300 0.011 0.000 1.062 65 D CA -0.543 53.459 54.000 0.003 0.000 1.085 65 D CB 2.182 42.984 40.800 0.003 0.000 1.350 65 D HN 0.361 nan 8.370 nan 0.000 0.575 66 E N -1.017 119.193 120.200 0.017 0.000 2.410 66 E HA 0.494 4.845 4.350 0.002 0.000 0.269 66 E C 0.438 177.056 176.600 0.031 0.000 0.937 66 E CA -0.431 55.981 56.400 0.020 0.000 0.793 66 E CB 1.775 31.486 29.700 0.019 0.000 1.314 66 E HN 0.544 nan 8.360 nan 0.000 0.447 67 G N 0.750 109.570 108.800 0.032 0.000 2.556 67 G HA2 -0.262 3.699 3.960 0.002 0.000 0.283 67 G HA3 -0.262 3.699 3.960 0.002 0.000 0.283 67 G C -0.665 174.260 174.900 0.042 0.000 1.177 67 G CA 0.298 45.424 45.100 0.044 0.000 0.978 67 G HN 0.563 nan 8.290 nan 0.000 0.554 68 L N 0.713 121.973 121.223 0.063 0.000 2.362 68 L HA 0.542 4.884 4.340 0.002 0.000 0.271 68 L C -1.076 175.853 176.870 0.098 0.000 1.002 68 L CA -1.060 53.822 54.840 0.069 0.000 0.818 68 L CB 2.115 44.231 42.059 0.095 0.000 1.298 68 L HN 0.428 nan 8.230 nan 0.000 0.420 69 D N 2.794 123.247 120.400 0.089 0.000 2.177 69 D HA 0.585 5.227 4.640 0.002 0.000 0.247 69 D C -0.424 176.067 176.300 0.319 0.000 1.063 69 D CA 0.072 54.179 54.000 0.178 0.000 0.867 69 D CB 2.310 43.200 40.800 0.151 0.000 1.168 69 D HN 0.248 nan 8.370 nan 0.000 0.445 70 I N 1.335 122.099 120.570 0.323 0.000 2.447 70 I HA 0.141 4.313 4.170 0.002 0.000 0.287 70 I C -0.129 176.119 176.117 0.219 0.000 1.023 70 I CA -0.714 60.741 61.300 0.258 0.000 1.083 70 I CB 1.925 40.009 38.000 0.141 0.000 1.245 70 I HN 0.259 nan 8.210 nan 0.000 0.434 71 H N 7.533 126.583 119.070 -0.033 0.000 2.640 71 H HA 0.497 5.054 4.556 0.002 0.000 0.297 71 H C -1.297 173.862 175.328 -0.282 0.000 1.073 71 H CA -0.653 55.227 56.048 -0.281 0.000 1.305 71 H CB 1.484 30.849 29.762 -0.662 0.000 1.404 71 H HN 0.584 nan 8.280 nan 0.000 0.459 72 I N 4.457 124.857 120.570 -0.283 0.000 2.378 72 I HA 0.209 4.381 4.170 0.002 0.000 0.291 72 I C -0.949 174.778 176.117 -0.650 0.000 0.992 72 I CA -0.274 60.722 61.300 -0.507 0.000 1.154 72 I CB 1.378 39.142 38.000 -0.394 0.000 1.315 72 I HN 0.418 nan 8.210 nan 0.000 0.448 73 S N 6.521 121.623 115.700 -0.997 0.000 2.664 73 S HA 0.795 5.266 4.470 0.002 0.000 0.262 73 S C -0.655 173.548 174.600 -0.660 0.000 1.229 73 S CA -0.365 57.326 58.200 -0.848 0.000 1.151 73 S CB 0.686 63.228 63.200 -1.096 0.000 1.054 73 S HN 0.789 nan 8.310 nan 0.000 0.483 74 A N 4.123 126.698 122.820 -0.409 0.000 2.356 74 A HA 0.859 5.180 4.320 0.002 0.000 0.323 74 A C -0.178 177.297 177.584 -0.182 0.000 1.119 74 A CA -0.897 50.971 52.037 -0.281 0.000 0.790 74 A CB 0.989 19.821 19.000 -0.279 0.000 1.273 74 A HN 0.880 nan 8.150 nan 0.000 0.452 75 N N -1.068 117.560 118.700 -0.121 0.000 2.761 75 N HA 0.434 5.176 4.740 0.002 0.000 0.283 75 N C -0.507 174.969 175.510 -0.057 0.000 1.377 75 N CA -0.126 52.878 53.050 -0.076 0.000 0.791 75 N CB 1.397 39.853 38.487 -0.052 0.000 1.540 75 N HN 0.616 nan 8.380 nan 0.000 0.539 76 S N -0.834 114.844 115.700 -0.038 0.000 3.614 76 S HA -0.139 4.333 4.470 0.002 0.000 0.360 76 S C -0.013 174.572 174.600 -0.026 0.000 1.023 76 S CA 0.472 58.658 58.200 -0.024 0.000 1.114 76 S CB -1.847 61.346 63.200 -0.012 0.000 0.907 76 S HN 0.426 nan 8.310 nan 0.000 0.470 77 L N -0.202 120.999 121.223 -0.037 0.000 2.421 77 L HA 0.560 4.901 4.340 0.002 0.000 0.267 77 L C 0.969 177.825 176.870 -0.024 0.000 1.036 77 L CA -1.147 53.673 54.840 -0.034 0.000 0.829 77 L CB 0.560 42.586 42.059 -0.055 0.000 1.437 77 L HN 0.169 nan 8.230 nan 0.000 0.488 78 R N 1.393 121.882 120.500 -0.018 0.000 2.248 78 R HA 0.255 4.596 4.340 0.002 0.000 0.328 78 R C -2.402 173.889 176.300 -0.014 0.000 1.067 78 R CA -1.498 54.596 56.100 -0.011 0.000 0.924 78 R CB 0.680 30.978 30.300 -0.003 0.000 1.013 78 R HN 0.180 nan 8.270 nan 0.000 0.454 79 P HA -0.032 nan 4.420 nan 0.000 0.258 79 P C 0.342 177.635 177.300 -0.011 0.000 1.172 79 P CA 1.302 64.394 63.100 -0.014 0.000 0.762 79 P CB 0.729 32.422 31.700 -0.011 0.000 0.764 80 G N 2.266 111.058 108.800 -0.013 0.000 2.225 80 G HA2 -0.212 3.749 3.960 0.002 0.000 0.254 80 G HA3 -0.212 3.749 3.960 0.002 0.000 0.254 80 G C 0.479 175.374 174.900 -0.008 0.000 0.988 80 G CA -0.005 45.089 45.100 -0.010 0.000 0.625 80 G HN 0.849 nan 8.290 nan 0.000 0.527 81 A N 0.204 123.019 122.820 -0.009 0.000 2.386 81 A HA 0.684 5.005 4.320 0.002 0.000 0.248 81 A C 0.735 178.316 177.584 -0.006 0.000 1.082 81 A CA 0.954 52.988 52.037 -0.005 0.000 0.789 81 A CB 0.474 19.473 19.000 -0.003 0.000 1.025 81 A HN 1.116 nan 8.150 nan 0.000 0.490 82 S N 0.971 116.670 115.700 -0.002 0.000 2.457 82 S HA 0.544 5.015 4.470 0.002 0.000 0.289 82 S C -0.490 174.117 174.600 0.011 0.000 1.163 82 S CA -0.323 57.880 58.200 0.004 0.000 1.078 82 S CB 0.349 63.548 63.200 -0.002 0.000 0.987 82 S HN 0.488 nan 8.310 nan 0.000 0.482 83 L N 2.534 123.770 121.223 0.022 0.000 2.333 83 L HA 0.550 4.891 4.340 0.002 0.000 0.280 83 L C 0.998 177.921 176.870 0.087 0.000 1.004 83 L CA -1.022 53.846 54.840 0.045 0.000 0.820 83 L CB 1.191 43.266 42.059 0.026 0.000 1.247 83 L HN 0.773 nan 8.230 nan 0.000 0.416 84 G N 2.015 110.867 108.800 0.087 0.000 2.257 84 G HA2 0.118 4.079 3.960 0.002 0.000 0.235 84 G HA3 0.118 4.079 3.960 0.002 0.000 0.235 84 G C -1.085 173.875 174.900 0.100 0.000 1.225 84 G CA 0.314 45.436 45.100 0.036 0.000 0.878 84 G HN 0.413 nan 8.290 nan 0.000 0.505 85 F N 2.959 122.749 119.950 -0.266 0.000 2.653 85 F HA 0.498 5.026 4.527 0.001 0.000 0.327 85 F C -0.531 175.217 175.800 -0.087 0.000 1.195 85 F CA -1.198 56.750 58.000 -0.088 0.000 0.993 85 F CB 0.986 40.028 39.000 0.070 0.000 1.259 85 F HN 0.681 nan 8.300 nan 0.000 0.478 86 H N 4.674 123.797 119.070 0.088 0.000 2.985 86 H HA 0.668 5.224 4.556 0.001 0.000 0.360 86 H C -0.979 174.202 175.328 -0.246 0.000 1.221 86 H CA -1.182 54.785 56.048 -0.135 0.000 1.121 86 H CB 2.396 32.061 29.762 -0.161 0.000 1.854 86 H HN 0.395 nan 8.280 nan 0.000 0.551 87 I N 2.130 122.556 120.570 -0.240 0.000 2.336 87 I HA 0.224 4.396 4.170 0.002 0.000 0.292 87 I C -0.878 175.017 176.117 -0.369 0.000 0.991 87 I CA -0.342 60.731 61.300 -0.378 0.000 1.227 87 I CB 0.471 38.157 38.000 -0.524 0.000 1.366 87 I HN 0.376 nan 8.210 nan 0.000 0.466 88 Y N 3.336 123.551 120.300 -0.143 0.000 2.567 88 Y HA 0.190 4.741 4.550 0.001 0.000 0.333 88 Y C 1.341 177.198 175.900 -0.071 0.000 1.106 88 Y CA -0.678 57.394 58.100 -0.046 0.000 1.157 88 Y CB 1.250 39.704 38.460 -0.010 0.000 1.277 88 Y HN 0.585 nan 8.280 nan 0.000 0.490 89 E N 0.035 120.324 120.200 0.148 0.000 2.474 89 E HA 0.104 4.456 4.350 0.002 0.000 0.194 89 E C -0.463 176.168 176.600 0.051 0.000 1.041 89 E CA 0.448 56.913 56.400 0.109 0.000 0.874 89 E CB 0.398 30.174 29.700 0.126 0.000 0.914 89 E HN 0.332 nan 8.360 nan 0.000 0.498 90 K N 0.771 121.197 120.400 0.043 0.000 2.397 90 K HA 0.301 4.622 4.320 0.002 0.000 0.253 90 K C -0.378 176.225 176.600 0.006 0.000 0.932 90 K CA -0.587 55.713 56.287 0.022 0.000 0.795 90 K CB 1.977 34.500 32.500 0.039 0.000 1.159 90 K HN 0.112 nan 8.250 nan 0.000 0.424 91 G N 1.564 110.359 108.800 -0.008 0.000 3.316 91 G HA2 0.056 4.018 3.960 0.002 0.000 0.255 91 G HA3 0.056 4.018 3.960 0.002 0.000 0.255 91 G C -0.095 174.822 174.900 0.028 0.000 0.880 91 G CA 0.111 45.209 45.100 -0.003 0.000 1.956 91 G HN 0.346 nan 8.290 nan 0.000 0.634 92 S N -0.586 115.139 115.700 0.042 0.000 2.548 92 S HA 0.474 4.945 4.470 0.002 0.000 0.276 92 S C -0.863 173.800 174.600 0.106 0.000 1.129 92 S CA -0.733 57.507 58.200 0.066 0.000 0.931 92 S CB 1.678 64.911 63.200 0.055 0.000 1.068 92 S HN 0.195 nan 8.310 nan 0.000 0.480 93 c N 4.507 123.197 118.600 0.151 0.000 2.409 93 c HA 0.590 5.161 4.570 0.002 0.000 0.297 93 c C -0.411 173.893 174.090 0.358 0.000 1.083 93 c CA -0.543 55.972 56.329 0.311 0.000 1.515 93 c CB -0.485 42.129 42.510 0.173 0.000 1.869 93 c HN 0.734 nan 8.230 nan 0.000 0.413 94 V N 5.418 125.484 119.914 0.253 0.000 2.328 94 V HA 0.399 4.521 4.120 0.002 0.000 0.278 94 V C 0.643 176.552 176.094 -0.307 0.000 1.021 94 V CA -0.568 61.742 62.300 0.017 0.000 0.838 94 V CB 0.648 32.465 31.823 -0.009 0.000 0.999 94 V HN 0.861 nan 8.190 nan 0.000 0.447 95 R N 5.697 125.956 120.500 -0.402 0.000 2.679 95 R HA 0.503 4.844 4.340 0.002 0.000 0.269 95 R C -2.266 173.799 176.300 -0.392 0.000 1.076 95 R CA -1.024 54.666 56.100 -0.685 0.000 1.160 95 R CB -0.019 30.067 30.300 -0.357 0.000 1.054 95 R HN 0.465 nan 8.270 nan 0.000 0.507 96 P HA 0.210 nan 4.420 nan 0.000 0.312 96 P C -0.596 176.354 177.300 -0.582 0.000 1.308 96 P CA -0.228 62.584 63.100 -0.480 0.000 0.743 96 P CB 0.279 31.841 31.700 -0.230 0.000 1.364 97 D N -3.054 117.082 120.400 -0.440 0.000 2.531 97 D HA -0.246 4.396 4.640 0.002 0.000 0.176 97 D C 0.166 176.353 176.300 -0.187 0.000 1.217 97 D CA 1.691 55.542 54.000 -0.249 0.000 1.125 97 D CB -1.913 38.792 40.800 -0.158 0.000 1.148 97 D HN 0.385 nan 8.370 nan 0.000 0.430 98 F N -0.928 118.973 119.950 -0.081 0.000 3.105 98 F HA -0.259 4.269 4.527 0.001 0.000 0.280 98 F C 1.482 177.205 175.800 -0.128 0.000 0.894 98 F CA 1.031 58.969 58.000 -0.103 0.000 0.992 98 F CB -1.571 37.348 39.000 -0.134 0.000 1.047 98 F HN 0.110 nan 8.300 nan 0.000 0.607 99 E N -0.214 119.982 120.200 -0.007 0.000 2.347 99 E HA -0.014 4.337 4.350 0.002 0.000 0.196 99 E C 1.352 177.952 176.600 0.000 0.000 1.008 99 E CA 1.112 57.500 56.400 -0.019 0.000 0.852 99 E CB -0.118 29.566 29.700 -0.028 0.000 0.783 99 E HN 0.462 nan 8.360 nan 0.000 0.505 100 S N -0.347 115.363 115.700 0.017 0.000 2.449 100 S HA 0.692 5.163 4.470 0.002 0.000 0.237 100 S C 0.159 174.790 174.600 0.052 0.000 1.214 100 S CA -0.251 57.962 58.200 0.021 0.000 1.226 100 S CB 0.724 63.923 63.200 -0.003 0.000 0.904 100 S HN 0.192 nan 8.310 nan 0.000 0.490 101 A N 0.201 123.055 122.820 0.057 0.000 2.568 101 A HA 0.985 5.306 4.320 0.002 0.000 0.291 101 A C 0.265 177.875 177.584 0.044 0.000 1.159 101 A CA -0.328 51.734 52.037 0.041 0.000 0.679 101 A CB 0.642 19.666 19.000 0.040 0.000 1.285 101 A HN 0.515 nan 8.150 nan 0.000 0.428 102 G N -1.954 106.891 108.800 0.075 0.000 2.573 102 G HA2 0.630 4.592 3.960 0.002 0.000 0.178 102 G HA3 0.630 4.592 3.960 0.002 0.000 0.178 102 G C 0.570 175.560 174.900 0.149 0.000 1.706 102 G CA 1.090 46.239 45.100 0.082 0.000 0.760 102 G HN 2.143 nan 8.290 nan 0.000 0.778 103 G N -0.086 108.864 108.800 0.251 0.000 2.718 103 G HA2 0.364 4.325 3.960 0.002 0.000 0.123 103 G HA3 0.364 4.325 3.960 0.002 0.000 0.123 103 G C -2.897 172.090 174.900 0.145 0.000 1.042 103 G CA 0.181 45.547 45.100 0.444 0.000 1.397 103 G HN 0.509 nan 8.290 nan 0.000 0.611 104 P HA 0.373 nan 4.420 nan 0.000 0.272 104 P C -1.026 176.106 177.300 -0.280 0.000 1.223 104 P CA -0.116 62.714 63.100 -0.450 0.000 0.784 104 P CB 0.478 31.756 31.700 -0.703 0.000 0.923 105 F N 2.955 122.661 119.950 -0.407 0.000 2.421 105 F HA 0.432 4.960 4.527 0.002 0.000 0.358 105 F C 0.184 175.839 175.800 -0.242 0.000 1.115 105 F CA -0.148 57.696 58.000 -0.260 0.000 1.160 105 F CB 0.273 39.130 39.000 -0.237 0.000 1.123 105 F HN 0.121 nan 8.300 nan 0.000 0.508 106 N N 7.820 126.131 118.700 -0.647 0.000 2.673 106 N HA 0.277 5.018 4.740 0.002 0.000 0.265 106 N C -2.229 173.019 175.510 -0.435 0.000 1.709 106 N CA -1.530 51.234 53.050 -0.477 0.000 0.792 106 N CB 0.555 38.860 38.487 -0.303 0.000 1.286 106 N HN 0.346 nan 8.380 nan 0.000 0.506 107 P HA 0.014 nan 4.420 nan 0.000 0.233 107 P C 0.528 177.683 177.300 -0.242 0.000 1.167 107 P CA 0.344 63.210 63.100 -0.390 0.000 0.770 107 P CB 0.650 32.082 31.700 -0.446 0.000 0.837 108 L N -0.677 120.404 121.223 -0.236 0.000 2.769 108 L HA 0.275 4.617 4.340 0.002 0.000 0.240 108 L C 0.308 177.113 176.870 -0.108 0.000 1.163 108 L CA -0.291 54.460 54.840 -0.148 0.000 0.962 108 L CB -1.695 40.276 42.059 -0.148 0.000 1.258 108 L HN -0.113 nan 8.230 nan 0.000 0.513 109 N N 0.608 119.242 118.700 -0.110 0.000 2.707 109 N HA -0.237 4.505 4.740 0.002 0.000 0.253 109 N C -0.274 175.217 175.510 -0.032 0.000 0.998 109 N CA 0.761 53.772 53.050 -0.064 0.000 0.751 109 N CB -0.245 38.210 38.487 -0.054 0.000 0.920 109 N HN 0.278 nan 8.380 nan 0.000 0.539 110 K N 0.337 120.726 120.400 -0.018 0.000 2.109 110 K HA 0.307 4.629 4.320 0.002 0.000 0.243 110 K C 0.458 177.054 176.600 -0.007 0.000 1.006 110 K CA -0.629 55.646 56.287 -0.019 0.000 0.917 110 K CB 0.922 33.390 32.500 -0.053 0.000 1.081 110 K HN 0.252 nan 8.250 nan 0.000 0.468 111 E N 0.653 120.806 120.200 -0.077 0.000 2.397 111 E HA -0.013 4.339 4.350 0.002 0.000 0.254 111 E C -0.272 176.027 176.600 -0.502 0.000 1.231 111 E CA -0.250 56.075 56.400 -0.124 0.000 0.954 111 E CB 0.254 29.911 29.700 -0.073 0.000 1.024 111 E HN 0.423 nan 8.360 nan 0.000 0.481 112 H N -0.670 118.011 119.070 -0.648 0.000 2.629 112 H HA 0.399 4.956 4.556 0.003 0.000 0.357 112 H C -0.147 174.929 175.328 -0.421 0.000 1.121 112 H CA 1.167 56.678 56.048 -0.896 0.000 1.406 112 H CB 0.649 30.188 29.762 -0.373 0.000 1.456 112 H HN 0.583 nan 8.280 nan 0.000 0.579 113 G N 3.445 111.555 108.800 -1.151 0.000 3.187 113 G HA2 -0.174 3.788 3.960 0.002 0.000 0.682 113 G HA3 -0.174 3.788 3.960 0.002 0.000 0.682 113 G C 0.034 174.709 174.900 -0.375 0.000 1.266 113 G CA -0.258 44.413 45.100 -0.715 0.000 0.902 113 G HN 0.630 nan 8.290 nan 0.000 0.589 114 F N 0.758 120.532 119.950 -0.293 0.000 2.234 114 F HA -0.022 4.506 4.527 0.002 0.000 0.299 114 F C 2.161 177.817 175.800 -0.240 0.000 1.087 114 F CA 0.946 58.734 58.000 -0.353 0.000 1.340 114 F CB 0.246 38.906 39.000 -0.566 0.000 1.031 114 F HN 0.404 nan 8.300 nan 0.000 0.500 115 N N -0.046 118.704 118.700 0.083 0.000 2.251 115 N HA -0.011 4.730 4.740 0.002 0.000 0.217 115 N C -0.529 174.996 175.510 0.024 0.000 1.124 115 N CA 0.164 53.254 53.050 0.066 0.000 0.843 115 N CB -0.199 38.375 38.487 0.146 0.000 1.024 115 N HN 0.057 nan 8.380 nan 0.000 0.501 116 N N 1.383 120.073 118.700 -0.016 0.000 2.469 116 N HA 0.274 5.015 4.740 0.002 0.000 0.253 116 N C -1.967 173.516 175.510 -0.045 0.000 0.970 116 N CA -1.888 51.144 53.050 -0.029 0.000 0.940 116 N CB 1.746 40.202 38.487 -0.052 0.000 1.128 116 N HN -0.137 nan 8.380 nan 0.000 0.503 117 P HA -0.037 nan 4.420 nan 0.000 0.223 117 P C 0.525 177.813 177.300 -0.021 0.000 1.144 117 P CA 1.075 64.158 63.100 -0.029 0.000 0.783 117 P CB 0.251 31.939 31.700 -0.019 0.000 0.771 118 M N -1.665 117.920 119.600 -0.025 0.000 2.419 118 M HA 0.259 4.740 4.480 0.002 0.000 0.252 118 M C 0.966 177.248 176.300 -0.030 0.000 1.143 118 M CA -0.200 55.088 55.300 -0.020 0.000 0.985 118 M CB -0.123 32.465 32.600 -0.019 0.000 1.489 118 M HN -0.216 nan 8.290 nan 0.000 0.484 119 G N -1.158 107.623 108.800 -0.031 0.000 2.552 119 G HA2 0.554 4.516 3.960 0.002 0.000 0.318 119 G HA3 0.554 4.516 3.960 0.002 0.000 0.318 119 G C -0.625 174.311 174.900 0.061 0.000 1.240 119 G CA -0.326 44.741 45.100 -0.055 0.000 1.002 119 G HN 0.629 nan 8.290 nan 0.000 0.493 120 H N -0.696 118.218 119.070 -0.260 0.000 3.637 120 H HA -0.166 4.392 4.556 0.002 0.000 0.367 120 H C -0.836 174.406 175.328 -0.144 0.000 1.375 120 H CA 0.020 55.925 56.048 -0.239 0.000 1.517 120 H CB -2.625 27.049 29.762 -0.145 0.000 1.364 120 H HN 0.860 nan 8.280 nan 0.000 0.477 121 H N 2.601 121.549 119.070 -0.203 0.000 3.212 121 H HA 0.130 4.687 4.556 0.002 0.000 0.292 121 H C 1.643 176.827 175.328 -0.240 0.000 0.922 121 H CA 0.624 56.529 56.048 -0.240 0.000 1.389 121 H CB 0.798 30.422 29.762 -0.229 0.000 1.321 121 H HN 0.718 nan 8.280 nan 0.000 0.563 122 A N 4.188 126.936 122.820 -0.120 0.000 1.903 122 A HA -0.210 4.111 4.320 0.002 0.000 0.219 122 A C 2.522 180.184 177.584 0.130 0.000 1.191 122 A CA 1.815 53.811 52.037 -0.069 0.000 0.638 122 A CB -0.880 18.003 19.000 -0.194 0.000 0.823 122 A HN 0.867 nan 8.150 nan 0.000 0.451 123 G N -0.645 108.259 108.800 0.173 0.000 3.026 123 G HA2 0.197 4.158 3.960 0.002 0.000 0.208 123 G HA3 0.197 4.158 3.960 0.002 0.000 0.208 123 G C -0.410 174.496 174.900 0.011 0.000 1.169 123 G CA 0.100 45.259 45.100 0.097 0.000 0.788 123 G HN 0.392 nan 8.290 nan 0.000 0.533 124 D N 0.642 121.043 120.400 0.001 0.000 2.383 124 D HA 0.435 5.076 4.640 0.002 0.000 0.252 124 D C 0.314 176.688 176.300 0.123 0.000 1.166 124 D CA 0.357 54.326 54.000 -0.053 0.000 0.879 124 D CB 1.723 42.175 40.800 -0.580 0.000 1.164 124 D HN 0.046 nan 8.370 nan 0.000 0.462 125 L N 2.984 124.364 121.223 0.262 0.000 2.250 125 L HA 0.555 4.896 4.340 0.002 0.000 0.252 125 L C -2.438 174.798 176.870 0.610 0.000 1.054 125 L CA -2.138 52.981 54.840 0.465 0.000 0.856 125 L CB 1.202 43.412 42.059 0.252 0.000 1.443 125 L HN 0.111 nan 8.230 nan 0.000 0.427 126 P HA 0.167 nan 4.420 nan 0.000 0.274 126 P C -1.179 176.438 177.300 0.528 0.000 1.231 126 P CA -0.408 63.024 63.100 0.553 0.000 0.790 126 P CB 0.229 32.106 31.700 0.294 0.000 0.951 127 N N 0.409 119.423 118.700 0.524 0.000 2.395 127 N HA 0.053 4.794 4.740 0.002 0.000 0.246 127 N C -0.292 175.332 175.510 0.190 0.000 1.246 127 N CA -0.236 52.994 53.050 0.300 0.000 0.879 127 N CB -0.032 38.557 38.487 0.169 0.000 1.098 127 N HN 0.327 nan 8.380 nan 0.000 0.444 128 L N 1.579 122.851 121.223 0.081 0.000 2.331 128 L HA 0.198 4.540 4.340 0.002 0.000 0.278 128 L C 0.168 177.026 176.870 -0.019 0.000 1.106 128 L CA 0.013 54.829 54.840 -0.040 0.000 0.824 128 L CB 0.744 42.688 42.059 -0.192 0.000 1.142 128 L HN 0.503 nan 8.230 nan 0.000 0.443 129 E N 2.201 122.388 120.200 -0.023 0.000 2.101 129 E HA 0.294 4.646 4.350 0.002 0.000 0.260 129 E C -1.023 175.557 176.600 -0.034 0.000 0.897 129 E CA -0.359 56.033 56.400 -0.013 0.000 0.744 129 E CB 1.451 31.155 29.700 0.007 0.000 1.140 129 E HN 0.218 nan 8.360 nan 0.000 0.419 130 V N 3.096 122.988 119.914 -0.036 0.000 2.583 130 V HA 0.459 4.580 4.120 0.002 0.000 0.287 130 V C 1.078 177.153 176.094 -0.032 0.000 1.051 130 V CA -0.313 61.960 62.300 -0.045 0.000 1.010 130 V CB 1.358 33.155 31.823 -0.043 0.000 0.988 130 V HN 0.718 nan 8.190 nan 0.000 0.478 131 G N 2.457 111.236 108.800 -0.034 0.000 2.543 131 G HA2 0.469 4.430 3.960 0.002 0.000 0.290 131 G HA3 0.469 4.430 3.960 0.002 0.000 0.290 131 G C 1.064 175.951 174.900 -0.022 0.000 1.310 131 G CA -0.015 45.070 45.100 -0.025 0.000 1.025 131 G HN 0.969 nan 8.290 nan 0.000 0.502 132 A N -0.834 121.976 122.820 -0.016 0.000 2.024 132 A HA -0.078 4.244 4.320 0.002 0.000 0.220 132 A C 1.922 179.497 177.584 -0.015 0.000 1.164 132 A CA 2.251 54.280 52.037 -0.013 0.000 0.643 132 A CB -0.417 18.577 19.000 -0.010 0.000 0.806 132 A HN 0.565 nan 8.150 nan 0.000 0.451 133 D N -1.575 118.815 120.400 -0.018 0.000 2.264 133 D HA 0.122 4.764 4.640 0.002 0.000 0.208 133 D C 1.458 177.743 176.300 -0.024 0.000 0.966 133 D CA 1.548 55.537 54.000 -0.019 0.000 0.864 133 D CB -0.133 40.654 40.800 -0.022 0.000 0.933 133 D HN 0.592 nan 8.370 nan 0.000 0.499 134 G N 0.024 108.807 108.800 -0.028 0.000 2.157 134 G HA2 -0.283 3.678 3.960 0.002 0.000 0.248 134 G HA3 -0.283 3.678 3.960 0.002 0.000 0.248 134 G C 0.271 175.141 174.900 -0.050 0.000 0.979 134 G CA 0.281 45.361 45.100 -0.033 0.000 0.650 134 G HN 0.395 nan 8.290 nan 0.000 0.529 135 K N -0.328 120.039 120.400 -0.054 0.000 2.118 135 K HA 0.766 5.088 4.320 0.002 0.000 0.254 135 K C -0.518 176.027 176.600 -0.092 0.000 0.961 135 K CA -0.672 55.570 56.287 -0.076 0.000 0.876 135 K CB 2.938 35.399 32.500 -0.065 0.000 1.077 135 K HN 0.371 nan 8.250 nan 0.000 0.440 136 V N 1.263 121.099 119.914 -0.131 0.000 2.925 136 V HA 0.481 4.602 4.120 0.002 0.000 0.311 136 V C -1.891 174.098 176.094 -0.175 0.000 1.104 136 V CA -0.372 61.843 62.300 -0.142 0.000 0.954 136 V CB 2.069 33.788 31.823 -0.173 0.000 1.022 136 V HN 0.870 nan 8.190 nan 0.000 0.427 137 D N 3.989 124.308 120.400 -0.136 0.000 2.584 137 D HA 0.413 5.054 4.640 0.002 0.000 0.238 137 D C -1.009 175.258 176.300 -0.055 0.000 1.302 137 D CA 0.220 54.147 54.000 -0.122 0.000 0.884 137 D CB 1.325 42.078 40.800 -0.079 0.000 1.456 137 D HN 0.831 nan 8.370 nan 0.000 0.528 138 V N -0.524 119.358 119.914 -0.054 0.000 3.141 138 V HA 0.758 4.879 4.120 0.002 0.000 0.312 138 V C -0.531 175.583 176.094 0.034 0.000 1.157 138 V CA -0.917 61.375 62.300 -0.014 0.000 1.041 138 V CB 2.075 33.884 31.823 -0.023 0.000 1.071 138 V HN 0.133 nan 8.190 nan 0.000 0.441 139 I N 3.137 123.722 120.570 0.024 0.000 2.404 139 I HA 0.711 4.882 4.170 0.002 0.000 0.293 139 I C 0.057 176.231 176.117 0.094 0.000 0.992 139 I CA -0.368 60.968 61.300 0.060 0.000 1.149 139 I CB 1.776 39.800 38.000 0.039 0.000 1.315 139 I HN 0.936 nan 8.210 nan 0.000 0.446 140 M N 3.918 123.603 119.600 0.142 0.000 2.619 140 M HA 0.570 5.051 4.480 0.002 0.000 0.297 140 M C -1.386 175.011 176.300 0.162 0.000 1.229 140 M CA -0.679 54.711 55.300 0.149 0.000 0.860 140 M CB 2.248 34.961 32.600 0.189 0.000 1.741 140 M HN 0.487 nan 8.290 nan 0.000 0.462 141 N N 1.145 119.922 118.700 0.129 0.000 2.421 141 N HA 0.605 5.346 4.740 0.002 0.000 0.285 141 N C -1.699 173.887 175.510 0.127 0.000 1.027 141 N CA -0.210 52.910 53.050 0.116 0.000 0.918 141 N CB 1.950 40.483 38.487 0.076 0.000 1.152 141 N HN 0.876 nan 8.380 nan 0.000 0.485 142 A N 5.049 127.950 122.820 0.134 0.000 2.511 142 A HA 0.419 4.740 4.320 0.002 0.000 0.340 142 A C -1.817 175.833 177.584 0.110 0.000 1.396 142 A CA -1.471 50.650 52.037 0.141 0.000 0.887 142 A CB 0.881 19.976 19.000 0.158 0.000 1.145 142 A HN 0.580 nan 8.150 nan 0.000 0.497 143 P HA -0.106 nan 4.420 nan 0.000 0.218 143 P C 0.063 177.402 177.300 0.064 0.000 1.148 143 P CA 1.322 64.465 63.100 0.072 0.000 0.822 143 P CB 0.236 31.980 31.700 0.072 0.000 0.784 144 D N -0.217 120.224 120.400 0.069 0.000 3.163 144 D HA 0.118 4.759 4.640 0.002 0.000 0.284 144 D C 0.344 176.716 176.300 0.121 0.000 1.368 144 D CA 0.326 54.356 54.000 0.051 0.000 0.895 144 D CB 0.279 41.064 40.800 -0.025 0.000 1.061 144 D HN 0.229 nan 8.370 nan 0.000 0.496 145 T N -3.219 111.404 114.554 0.115 0.000 2.865 145 T HA 0.674 5.026 4.350 0.002 0.000 0.294 145 T C -0.369 174.374 174.700 0.072 0.000 1.119 145 T CA -0.864 61.309 62.100 0.123 0.000 1.007 145 T CB 2.824 71.731 68.868 0.065 0.000 1.225 145 T HN -0.053 nan 8.240 nan 0.000 0.515 146 S N -0.779 114.949 115.700 0.048 0.000 2.625 146 S HA 0.620 5.091 4.470 0.002 0.000 0.271 146 S C -0.904 173.699 174.600 0.006 0.000 1.161 146 S CA -0.883 57.337 58.200 0.034 0.000 0.820 146 S CB 1.252 64.479 63.200 0.046 0.000 1.137 146 S HN 0.752 nan 8.310 nan 0.000 0.470 147 L N 1.413 122.642 121.223 0.010 0.000 3.016 147 L HA 0.447 4.789 4.340 0.002 0.000 0.267 147 L C 0.449 177.326 176.870 0.011 0.000 1.182 147 L CA -0.070 54.770 54.840 -0.002 0.000 0.997 147 L CB 0.372 42.442 42.059 0.019 0.000 1.354 147 L HN 0.472 nan 8.230 nan 0.000 0.569 148 K N 2.392 122.802 120.400 0.017 0.000 2.262 148 K HA 0.176 4.497 4.320 0.002 0.000 0.282 148 K C -0.011 176.600 176.600 0.018 0.000 1.066 148 K CA -0.456 55.842 56.287 0.019 0.000 0.901 148 K CB 0.899 33.411 32.500 0.019 0.000 1.089 148 K HN -0.108 nan 8.250 nan 0.000 0.476 149 K N 2.856 123.265 120.400 0.016 0.000 2.448 149 K HA -0.002 4.320 4.320 0.002 0.000 0.278 149 K C 0.641 177.250 176.600 0.015 0.000 1.009 149 K CA 1.456 57.752 56.287 0.015 0.000 0.995 149 K CB 0.350 32.859 32.500 0.015 0.000 0.917 149 K HN 0.935 nan 8.250 nan 0.000 0.481 150 G N 1.993 110.803 108.800 0.016 0.000 2.420 150 G HA2 -0.281 3.680 3.960 0.002 0.000 0.221 150 G HA3 -0.281 3.680 3.960 0.002 0.000 0.221 150 G C 0.222 175.133 174.900 0.018 0.000 1.117 150 G CA 0.184 45.293 45.100 0.015 0.000 0.657 150 G HN 0.691 nan 8.290 nan 0.000 0.512 151 S N 1.965 117.679 115.700 0.022 0.000 2.558 151 S HA 0.287 4.759 4.470 0.002 0.000 0.293 151 S C 1.946 176.568 174.600 0.037 0.000 1.292 151 S CA 0.958 59.174 58.200 0.027 0.000 1.063 151 S CB 0.628 63.849 63.200 0.035 0.000 0.831 151 S HN 0.688 nan 8.310 nan 0.000 0.499 152 K N 4.449 124.863 120.400 0.024 0.000 2.362 152 K HA -0.041 4.281 4.320 0.002 0.000 0.200 152 K C 1.209 177.844 176.600 0.057 0.000 1.046 152 K CA 1.166 57.462 56.287 0.015 0.000 0.952 152 K CB -0.277 32.206 32.500 -0.028 0.000 0.753 152 K HN 0.642 nan 8.250 nan 0.000 0.466 153 L N 1.525 122.801 121.223 0.089 0.000 2.592 153 L HA 0.094 4.435 4.340 0.002 0.000 0.227 153 L C 0.542 177.564 176.870 0.254 0.000 1.127 153 L CA -0.462 54.498 54.840 0.200 0.000 0.884 153 L CB -0.636 41.491 42.059 0.115 0.000 1.065 153 L HN 0.132 nan 8.230 nan 0.000 0.457 154 N N 1.992 120.783 118.700 0.152 0.000 2.452 154 N HA -0.002 4.739 4.740 0.002 0.000 0.266 154 N C 0.912 176.422 175.510 -0.001 0.000 1.209 154 N CA 0.113 53.198 53.050 0.059 0.000 0.929 154 N CB 0.705 39.214 38.487 0.036 0.000 1.063 154 N HN 0.287 nan 8.380 nan 0.000 0.472 155 I N 0.483 120.955 120.570 -0.164 0.000 3.793 155 I HA 0.210 4.381 4.170 0.002 0.000 0.315 155 I C 0.099 176.063 176.117 -0.254 0.000 1.275 155 I CA 0.259 61.319 61.300 -0.400 0.000 1.214 155 I CB 0.058 37.721 38.000 -0.563 0.000 1.018 155 I HN 0.308 nan 8.210 nan 0.000 0.439 156 L N 3.995 125.130 121.223 -0.146 0.000 2.709 156 L HA 0.319 4.660 4.340 0.002 0.000 0.236 156 L C -0.323 176.512 176.870 -0.059 0.000 1.266 156 L CA -0.537 54.233 54.840 -0.117 0.000 0.987 156 L CB -0.040 41.942 42.059 -0.129 0.000 1.306 156 L HN 0.302 nan 8.230 nan 0.000 0.467 157 D N -0.566 119.809 120.400 -0.042 0.000 2.478 157 D HA -0.001 4.640 4.640 0.002 0.000 0.269 157 D C 0.964 177.258 176.300 -0.009 0.000 1.232 157 D CA -0.483 53.511 54.000 -0.009 0.000 1.059 157 D CB 0.662 41.470 40.800 0.013 0.000 1.104 157 D HN 0.382 nan 8.370 nan 0.000 0.566 158 E N -0.277 119.924 120.200 0.003 0.000 2.209 158 E HA -0.233 4.119 4.350 0.002 0.000 0.196 158 E C 0.580 177.182 176.600 0.003 0.000 0.993 158 E CA 1.171 57.574 56.400 0.005 0.000 0.819 158 E CB -0.243 29.462 29.700 0.009 0.000 0.745 158 E HN 0.354 nan 8.360 nan 0.000 0.477 159 D N 0.906 121.307 120.400 0.003 0.000 2.323 159 D HA 0.086 4.727 4.640 0.002 0.000 0.209 159 D C 1.225 177.518 176.300 -0.012 0.000 0.973 159 D CA 1.077 55.079 54.000 0.003 0.000 0.874 159 D CB 0.198 41.005 40.800 0.011 0.000 0.930 159 D HN 0.341 nan 8.370 nan 0.000 0.521 160 G N 0.193 108.973 108.800 -0.033 0.000 2.645 160 G HA2 -0.195 3.766 3.960 0.002 0.000 0.246 160 G HA3 -0.195 3.766 3.960 0.002 0.000 0.246 160 G C -0.185 174.646 174.900 -0.114 0.000 1.322 160 G CA -0.006 45.050 45.100 -0.072 0.000 0.898 160 G HN 0.299 nan 8.290 nan 0.000 0.573 161 S N -1.315 114.286 115.700 -0.164 0.000 2.607 161 S HA 0.886 5.357 4.470 0.002 0.000 0.273 161 S C -0.066 174.399 174.600 -0.224 0.000 1.148 161 S CA 0.313 58.357 58.200 -0.261 0.000 0.833 161 S CB 1.890 64.782 63.200 -0.513 0.000 1.130 161 S HN 2.158 nan 8.310 nan 0.000 0.470 162 A N 1.052 123.739 122.820 -0.222 0.000 2.386 162 A HA 0.849 5.170 4.320 0.002 0.000 0.311 162 A C -1.652 175.815 177.584 -0.196 0.000 1.068 162 A CA -0.496 51.469 52.037 -0.120 0.000 0.743 162 A CB 0.548 19.542 19.000 -0.010 0.000 1.258 162 A HN 0.555 nan 8.150 nan 0.000 0.429 163 F N 1.540 121.502 119.950 0.020 0.000 2.415 163 F HA 0.648 5.175 4.527 0.002 0.000 0.348 163 F C 0.179 176.043 175.800 0.106 0.000 1.119 163 F CA -0.156 57.869 58.000 0.041 0.000 1.069 163 F CB 1.490 40.546 39.000 0.093 0.000 1.124 163 F HN 0.325 nan 8.300 nan 0.000 0.472 164 I N 4.575 125.349 120.570 0.341 0.000 2.647 164 I HA 0.432 4.604 4.170 0.002 0.000 0.295 164 I C -0.690 175.635 176.117 0.347 0.000 1.078 164 I CA -0.714 60.697 61.300 0.185 0.000 1.048 164 I CB 2.388 40.357 38.000 -0.051 0.000 1.239 164 I HN 0.383 nan 8.210 nan 0.000 0.421 165 I N 4.168 124.839 120.570 0.169 0.000 2.498 165 I HA 0.397 4.568 4.170 0.002 0.000 0.301 165 I C -0.124 176.013 176.117 0.033 0.000 0.984 165 I CA -0.642 60.763 61.300 0.174 0.000 1.204 165 I CB 1.272 39.289 38.000 0.028 0.000 1.362 165 I HN 0.473 nan 8.210 nan 0.000 0.471 166 H N 2.510 121.619 119.070 0.066 0.000 2.676 166 H HA 0.182 4.739 4.556 0.002 0.000 0.352 166 H C 0.237 175.591 175.328 0.044 0.000 1.193 166 H CA -0.471 55.615 56.048 0.063 0.000 1.243 166 H CB 2.235 32.043 29.762 0.077 0.000 1.751 166 H HN 0.641 nan 8.280 nan 0.000 0.567 167 E N 0.373 120.683 120.200 0.184 0.000 2.152 167 E HA -0.076 4.276 4.350 0.002 0.000 0.192 167 E C -0.158 176.492 176.600 0.083 0.000 0.983 167 E CA 1.052 57.514 56.400 0.103 0.000 0.818 167 E CB 0.556 30.307 29.700 0.086 0.000 0.758 167 E HN 0.462 nan 8.360 nan 0.000 0.467 168 Q N -0.943 118.916 119.800 0.098 0.000 2.633 168 Q HA 0.618 4.959 4.340 0.002 0.000 0.292 168 Q C -1.317 174.708 176.000 0.041 0.000 1.089 168 Q CA -0.873 54.963 55.803 0.054 0.000 0.811 168 Q CB 1.846 30.610 28.738 0.044 0.000 1.472 168 Q HN 0.155 nan 8.270 nan 0.000 0.464 169 A N 0.957 123.781 122.820 0.008 0.000 2.354 169 A HA 0.190 4.512 4.320 0.002 0.000 0.269 169 A C -0.545 177.019 177.584 -0.034 0.000 1.109 169 A CA -0.221 51.804 52.037 -0.020 0.000 0.800 169 A CB 0.325 19.293 19.000 -0.054 0.000 1.045 169 A HN 0.596 nan 8.150 nan 0.000 0.489 170 D N 0.835 121.213 120.400 -0.036 0.000 2.304 170 D HA 0.136 4.777 4.640 0.002 0.000 0.250 170 D C 0.159 176.362 176.300 -0.162 0.000 1.107 170 D CA -0.134 53.873 54.000 0.010 0.000 0.885 170 D CB 1.145 42.079 40.800 0.224 0.000 1.192 170 D HN 0.538 nan 8.370 nan 0.000 0.436 171 D N 2.705 123.069 120.400 -0.059 0.000 2.339 171 D HA -0.097 4.544 4.640 0.002 0.000 0.217 171 D C 0.356 176.670 176.300 0.023 0.000 1.050 171 D CA -0.071 53.872 54.000 -0.094 0.000 0.856 171 D CB -0.727 40.063 40.800 -0.017 0.000 0.922 171 D HN 0.659 nan 8.370 nan 0.000 0.518 172 Y N -0.821 119.580 120.300 0.169 0.000 4.409 172 Y HA -0.283 4.271 4.550 0.006 0.000 0.228 172 Y C 0.865 176.792 175.900 0.045 0.000 1.108 172 Y CA 0.071 58.232 58.100 0.102 0.000 1.955 172 Y CB -1.663 36.890 38.460 0.155 0.000 1.615 172 Y HN 0.187 nan 8.280 nan 0.000 0.665 173 L N -2.265 119.104 121.223 0.243 0.000 2.567 173 L HA 0.136 4.478 4.340 0.002 0.000 0.228 173 L C 0.722 177.672 176.870 0.134 0.000 1.046 173 L CA 0.485 55.410 54.840 0.142 0.000 1.013 173 L CB 0.793 42.912 42.059 0.100 0.000 1.944 173 L HN -0.053 nan 8.230 nan 0.000 0.510 174 T N 1.731 116.365 114.554 0.133 0.000 2.780 174 T HA 0.215 4.566 4.350 0.002 0.000 0.294 174 T C -0.104 174.619 174.700 0.038 0.000 0.949 174 T CA -0.305 61.831 62.100 0.060 0.000 1.074 174 T CB 0.774 69.655 68.868 0.022 0.000 0.910 174 T HN -0.013 nan 8.240 nan 0.000 0.501 175 N N 4.020 122.740 118.700 0.033 0.000 2.453 175 N HA 0.190 4.931 4.740 0.002 0.000 0.253 175 N C -0.974 174.527 175.510 -0.015 0.000 1.252 175 N CA -1.691 51.374 53.050 0.024 0.000 0.917 175 N CB 0.710 39.219 38.487 0.037 0.000 1.117 175 N HN 0.409 nan 8.380 nan 0.000 0.442 176 P HA 0.115 nan 4.420 nan 0.000 0.252 176 P C -0.551 176.667 177.300 -0.137 0.000 1.218 176 P CA 0.377 63.489 63.100 0.019 0.000 0.807 176 P CB 0.482 32.204 31.700 0.036 0.000 1.072 177 S N -1.933 113.534 115.700 -0.388 0.000 3.025 177 S HA 0.485 4.956 4.470 0.002 0.000 0.251 177 S C 1.072 175.213 174.600 -0.765 0.000 0.954 177 S CA 0.083 57.815 58.200 -0.780 0.000 1.092 177 S CB -0.322 62.707 63.200 -0.285 0.000 1.079 177 S HN 0.240 nan 8.310 nan 0.000 0.543 178 G N 2.093 110.490 108.800 -0.672 0.000 2.153 178 G HA2 -0.333 3.629 3.960 0.002 0.000 0.252 178 G HA3 -0.333 3.629 3.960 0.002 0.000 0.252 178 G C 0.172 175.022 174.900 -0.083 0.000 0.994 178 G CA -0.127 44.861 45.100 -0.186 0.000 0.698 178 G HN 0.746 nan 8.290 nan 0.000 0.521 179 N N -1.386 117.256 118.700 -0.096 0.000 2.725 179 N HA -0.176 4.566 4.740 0.002 0.000 0.251 179 N C 1.163 176.656 175.510 -0.028 0.000 1.031 179 N CA 1.344 54.369 53.050 -0.041 0.000 0.720 179 N CB -1.433 37.043 38.487 -0.019 0.000 0.930 179 N HN 0.722 nan 8.380 nan 0.000 0.543 180 S N -1.228 114.437 115.700 -0.060 0.000 2.575 180 S HA 0.402 4.874 4.470 0.002 0.000 0.215 180 S C 1.530 176.178 174.600 0.080 0.000 0.966 180 S CA 0.219 58.392 58.200 -0.043 0.000 0.911 180 S CB 0.558 63.617 63.200 -0.236 0.000 0.780 180 S HN 1.030 nan 8.310 nan 0.000 0.514 181 G N 1.858 110.719 108.800 0.102 0.000 2.525 181 G HA2 -0.019 3.943 3.960 0.002 0.000 0.248 181 G HA3 -0.019 3.943 3.960 0.002 0.000 0.248 181 G C 0.024 175.085 174.900 0.270 0.000 1.238 181 G CA -0.588 44.599 45.100 0.146 0.000 0.926 181 G HN 0.921 nan 8.290 nan 0.000 0.574 182 A N -0.003 122.923 122.820 0.176 0.000 2.366 182 A HA 0.644 4.966 4.320 0.002 0.000 0.249 182 A C 0.933 178.551 177.584 0.057 0.000 1.084 182 A CA 0.470 52.581 52.037 0.124 0.000 0.794 182 A CB 0.240 19.278 19.000 0.064 0.000 1.034 182 A HN 0.797 nan 8.150 nan 0.000 0.491 183 R N 0.771 121.230 120.500 -0.068 0.000 2.216 183 R HA 0.317 4.658 4.340 0.002 0.000 0.332 183 R C 0.345 176.674 176.300 0.047 0.000 1.056 183 R CA 0.137 56.107 56.100 -0.218 0.000 0.901 183 R CB 0.269 30.502 30.300 -0.111 0.000 1.039 183 R HN 0.775 nan 8.270 nan 0.000 0.456 184 I N -1.000 119.571 120.570 0.003 0.000 4.312 184 I HA 0.228 4.399 4.170 0.002 0.000 0.324 184 I C -0.174 175.991 176.117 0.080 0.000 1.298 184 I CA -0.099 61.265 61.300 0.106 0.000 1.231 184 I CB 0.942 38.977 38.000 0.059 0.000 1.152 184 I HN 0.064 nan 8.210 nan 0.000 0.421 185 V N 1.142 120.983 119.914 -0.120 0.000 2.841 185 V HA 0.471 4.593 4.120 0.002 0.000 0.310 185 V C -1.103 174.694 176.094 -0.495 0.000 1.090 185 V CA -0.753 61.403 62.300 -0.240 0.000 0.930 185 V CB 2.041 33.797 31.823 -0.111 0.000 1.014 185 V HN 0.397 nan 8.190 nan 0.000 0.425 186 c N 2.843 121.027 118.600 -0.693 0.000 2.698 186 c HA 0.956 5.527 4.570 0.002 0.000 0.309 186 c C 0.228 174.175 174.090 -0.238 0.000 1.186 186 c CA 0.104 56.051 56.329 -0.636 0.000 1.474 186 c CB 0.859 42.528 42.510 -1.402 0.000 2.020 186 c HN 1.202 nan 8.230 nan 0.000 0.474 187 G N 3.043 111.831 108.800 -0.020 0.000 2.687 187 G HA2 0.709 4.671 3.960 0.002 0.000 0.301 187 G HA3 0.709 4.671 3.960 0.002 0.000 0.301 187 G C -0.840 174.143 174.900 0.139 0.000 1.416 187 G CA -0.013 45.131 45.100 0.073 0.000 1.005 187 G HN 1.402 nan 8.290 nan 0.000 0.509 188 A N 1.933 124.814 122.820 0.101 0.000 2.309 188 A HA 0.582 4.903 4.320 0.002 0.000 0.290 188 A C -0.253 177.401 177.584 0.117 0.000 1.206 188 A CA -0.443 51.647 52.037 0.088 0.000 0.850 188 A CB 0.864 19.903 19.000 0.066 0.000 1.118 188 A HN 0.971 nan 8.150 nan 0.000 0.523 189 L N 6.186 127.467 121.223 0.096 0.000 2.282 189 L HA 0.397 4.739 4.340 0.002 0.000 0.287 189 L C 0.596 177.471 176.870 0.009 0.000 1.075 189 L CA -0.242 54.646 54.840 0.080 0.000 0.839 189 L CB -0.316 41.791 42.059 0.080 0.000 1.219 189 L HN 0.836 nan 8.230 nan 0.000 0.434 190 L N 0.000 121.247 121.223 0.040 0.000 2.949 190 L HA 0.000 4.341 4.340 0.002 0.000 0.249 190 L CA 0.000 54.864 54.840 0.039 0.000 0.813 190 L CB 0.000 42.086 42.059 0.045 0.000 0.961 190 L HN 0.000 nan 8.230 nan 0.000 0.502