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 1fst_1_A DATA FIRST_RESID 66 DATA SEQUENCE NVPNVVVTGL TLVCSSAPGP LELDLTGDLE SFKKQSFVLK EGVEYRIKIS DATA SEQUENCE FRVNREIVSG MKYIQHTYRA GVAIDATDYM VGSYGPRAEE YEFLTPVEEA DATA SEQUENCE PKGMLARGSY SIKSRFTDDD KTDHLSWEWN LTIKKDWK 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 66 N HA 0.000 nan 4.740 nan 0.000 0.220 66 N C 0.000 175.530 175.510 0.034 0.000 1.280 66 N CA 0.000 53.067 53.050 0.029 0.000 0.885 66 N CB 0.000 38.506 38.487 0.031 0.000 1.341 67 V N 2.163 122.096 119.914 0.032 0.000 2.763 67 V HA 0.107 4.227 4.120 -0.000 0.000 0.306 67 V C -1.646 174.478 176.094 0.051 0.000 1.059 67 V CA -0.525 61.797 62.300 0.036 0.000 1.138 67 V CB -0.231 31.609 31.823 0.029 0.000 0.940 67 V HN 0.571 nan 8.190 nan 0.000 0.489 68 P HA -0.067 nan 4.420 nan 0.000 0.268 68 P C 0.898 178.252 177.300 0.089 0.000 1.189 68 P CA 0.534 63.687 63.100 0.088 0.000 0.771 68 P CB 0.275 32.039 31.700 0.106 0.000 0.822 69 N N 0.585 119.350 118.700 0.107 0.000 2.244 69 N HA -0.068 4.672 4.740 -0.000 0.000 0.183 69 N C -0.379 175.187 175.510 0.094 0.000 1.016 69 N CA 0.452 53.563 53.050 0.101 0.000 0.866 69 N CB 0.200 38.757 38.487 0.116 0.000 0.980 69 N HN 0.069 nan 8.380 nan 0.000 0.430 70 V N 1.892 121.854 119.914 0.080 0.000 2.448 70 V HA 0.370 4.490 4.120 -0.000 0.000 0.295 70 V C -0.616 175.514 176.094 0.060 0.000 1.025 70 V CA -0.718 61.594 62.300 0.020 0.000 0.859 70 V CB 1.713 33.334 31.823 -0.337 0.000 0.988 70 V HN -0.145 nan 8.190 nan 0.000 0.431 71 V N 5.471 125.423 119.914 0.063 0.000 2.376 71 V HA 0.342 4.462 4.120 -0.000 0.000 0.287 71 V C -0.053 176.035 176.094 -0.010 0.000 1.015 71 V CA -0.703 61.616 62.300 0.032 0.000 0.834 71 V CB 1.768 33.603 31.823 0.020 0.000 1.001 71 V HN 0.618 nan 8.190 nan 0.000 0.428 72 V N 4.682 124.551 119.914 -0.075 0.000 2.470 72 V HA 0.157 4.276 4.120 -0.000 0.000 0.276 72 V C 1.469 177.452 176.094 -0.185 0.000 1.040 72 V CA 0.786 62.965 62.300 -0.202 0.000 1.008 72 V CB 1.081 32.727 31.823 -0.295 0.000 0.990 72 V HN 1.060 nan 8.190 nan 0.000 0.477 73 T N 0.565 115.017 114.554 -0.170 0.000 3.023 73 T HA 0.513 4.863 4.350 -0.000 0.000 0.253 73 T C 0.608 175.191 174.700 -0.195 0.000 1.038 73 T CA 0.367 62.374 62.100 -0.156 0.000 0.962 73 T CB 0.473 69.273 68.868 -0.113 0.000 1.018 73 T HN 1.179 nan 8.240 nan 0.000 0.521 74 G N 0.543 109.184 108.800 -0.264 0.000 2.355 74 G HA2 0.467 4.427 3.960 -0.000 0.000 0.296 74 G HA3 0.467 4.427 3.960 -0.000 0.000 0.296 74 G C -2.454 172.266 174.900 -0.299 0.000 1.507 74 G CA -0.937 43.995 45.100 -0.280 0.000 0.823 74 G HN 0.499 nan 8.290 nan 0.000 0.569 75 L N 0.382 121.417 121.223 -0.312 0.000 2.386 75 L HA 0.905 5.245 4.340 -0.000 0.000 0.271 75 L C -0.707 176.017 176.870 -0.244 0.000 0.993 75 L CA -0.470 54.211 54.840 -0.265 0.000 0.819 75 L CB 2.388 44.269 42.059 -0.296 0.000 1.294 75 L HN 0.622 nan 8.230 nan 0.000 0.414 76 T N 5.241 119.672 114.554 -0.204 0.000 2.881 76 T HA 0.399 4.749 4.350 -0.000 0.000 0.290 76 T C -0.971 173.617 174.700 -0.186 0.000 1.000 76 T CA -0.338 61.636 62.100 -0.210 0.000 0.978 76 T CB 1.666 70.437 68.868 -0.161 0.000 0.997 76 T HN 0.384 nan 8.240 nan 0.000 0.443 77 L N 5.007 126.073 121.223 -0.262 0.000 2.302 77 L HA 0.411 4.751 4.340 -0.000 0.000 0.285 77 L C -0.428 176.391 176.870 -0.085 0.000 1.090 77 L CA -0.293 54.464 54.840 -0.138 0.000 0.866 77 L CB 0.189 42.086 42.059 -0.269 0.000 1.244 77 L HN 0.480 nan 8.230 nan 0.000 0.435 78 V N 4.178 124.090 119.914 -0.004 0.000 2.405 78 V HA 0.171 4.291 4.120 -0.000 0.000 0.264 78 V C 0.240 176.378 176.094 0.072 0.000 1.048 78 V CA -0.329 61.968 62.300 -0.004 0.000 0.966 78 V CB 0.584 32.391 31.823 -0.027 0.000 1.015 78 V HN 0.870 nan 8.190 nan 0.000 0.477 79 C N 5.213 124.544 119.300 0.052 0.000 2.571 79 C HA 0.412 4.872 4.460 -0.000 0.000 0.343 79 C C 1.806 176.827 174.990 0.052 0.000 1.082 79 C CA 0.048 59.137 59.018 0.118 0.000 1.339 79 C CB 0.820 28.691 27.740 0.220 0.000 1.893 79 C HN 1.064 nan 8.230 nan 0.000 0.445 80 S N 3.305 119.035 115.700 0.051 0.000 2.387 80 S HA -0.181 4.289 4.470 -0.000 0.000 0.230 80 S C 1.536 176.135 174.600 -0.003 0.000 1.035 80 S CA 2.142 60.350 58.200 0.014 0.000 1.014 80 S CB -0.393 62.822 63.200 0.024 0.000 0.836 80 S HN 1.476 nan 8.310 nan 0.000 0.466 81 S N 1.097 116.836 115.700 0.065 0.000 2.575 81 S HA 0.615 5.085 4.470 -0.000 0.000 0.215 81 S C 0.607 175.052 174.600 -0.258 0.000 0.966 81 S CA -0.126 58.102 58.200 0.046 0.000 0.911 81 S CB -0.417 62.940 63.200 0.263 0.000 0.780 81 S HN 0.808 nan 8.310 nan 0.000 0.514 82 A N 3.432 126.005 122.820 -0.412 0.000 2.440 82 A HA 0.515 4.835 4.320 -0.000 0.000 0.251 82 A C -0.268 176.841 177.584 -0.792 0.000 1.089 82 A CA -1.337 50.050 52.037 -1.084 0.000 0.779 82 A CB 0.192 18.862 19.000 -0.550 0.000 1.022 82 A HN 0.367 nan 8.150 nan 0.000 0.492 83 P HA -0.023 nan 4.420 nan 0.000 0.216 83 P C 0.791 177.912 177.300 -0.298 0.000 1.153 83 P CA 1.825 64.630 63.100 -0.491 0.000 0.848 83 P CB 0.179 31.627 31.700 -0.420 0.000 0.787 84 G N -0.170 108.467 108.800 -0.272 0.000 2.730 84 G HA2 0.548 4.508 3.960 -0.000 0.000 0.289 84 G HA3 0.548 4.508 3.960 -0.000 0.000 0.289 84 G C -2.956 171.851 174.900 -0.156 0.000 1.341 84 G CA -1.276 43.726 45.100 -0.163 0.000 0.932 84 G HN -0.086 nan 8.290 nan 0.000 0.481 85 P HA 0.268 nan 4.420 nan 0.000 0.268 85 P C -0.841 176.366 177.300 -0.153 0.000 1.205 85 P CA -0.011 63.013 63.100 -0.127 0.000 0.771 85 P CB 1.253 32.900 31.700 -0.088 0.000 0.858 86 L N 3.259 124.311 121.223 -0.286 0.000 2.417 86 L HA 0.384 4.724 4.340 -0.000 0.000 0.259 86 L C 0.485 176.961 176.870 -0.657 0.000 1.023 86 L CA -0.219 54.234 54.840 -0.645 0.000 0.901 86 L CB 0.589 42.132 42.059 -0.859 0.000 1.227 86 L HN 0.463 nan 8.230 nan 0.000 0.454 87 E N 3.529 123.583 120.200 -0.244 0.000 2.356 87 E HA 0.678 5.028 4.350 -0.000 0.000 0.275 87 E C -1.394 175.251 176.600 0.076 0.000 0.904 87 E CA -1.016 55.322 56.400 -0.103 0.000 0.757 87 E CB 2.650 32.275 29.700 -0.125 0.000 1.232 87 E HN 0.240 nan 8.360 nan 0.000 0.442 88 L N 1.499 122.663 121.223 -0.098 0.000 2.322 88 L HA 0.384 4.724 4.340 -0.000 0.000 0.281 88 L C -0.432 176.304 176.870 -0.224 0.000 1.014 88 L CA -1.089 53.552 54.840 -0.331 0.000 0.815 88 L CB 1.511 43.058 42.059 -0.853 0.000 1.247 88 L HN 0.596 nan 8.230 nan 0.000 0.421 89 D N 3.716 124.107 120.400 -0.015 0.000 2.365 89 D HA 0.177 4.817 4.640 -0.000 0.000 0.237 89 D C 0.565 176.904 176.300 0.064 0.000 1.190 89 D CA -0.090 53.917 54.000 0.011 0.000 0.867 89 D CB 1.219 42.056 40.800 0.061 0.000 1.050 89 D HN 0.446 nan 8.370 nan 0.000 0.491 90 L N 3.106 124.254 121.223 -0.125 0.000 2.612 90 L HA 0.014 4.354 4.340 -0.000 0.000 0.230 90 L C 2.004 178.814 176.870 -0.101 0.000 1.140 90 L CA 0.392 55.126 54.840 -0.176 0.000 0.896 90 L CB -0.270 41.477 42.059 -0.521 0.000 1.065 90 L HN 0.428 nan 8.230 nan 0.000 0.447 91 T N -4.043 110.476 114.554 -0.059 0.000 3.081 91 T HA 0.171 4.521 4.350 -0.000 0.000 0.250 91 T C 1.076 175.761 174.700 -0.025 0.000 1.100 91 T CA 0.377 62.451 62.100 -0.043 0.000 1.038 91 T CB 0.349 69.191 68.868 -0.042 0.000 0.962 91 T HN 0.276 nan 8.240 nan 0.000 0.516 92 G N 0.867 109.656 108.800 -0.018 0.000 3.194 92 G HA2 0.430 4.390 3.960 -0.000 0.000 0.160 92 G HA3 0.430 4.390 3.960 -0.000 0.000 0.160 92 G C -1.221 173.635 174.900 -0.074 0.000 1.267 92 G CA -0.544 44.533 45.100 -0.038 0.000 0.962 92 G HN 0.354 nan 8.290 nan 0.000 0.612 93 D N 0.268 120.588 120.400 -0.134 0.000 2.336 93 D HA 0.215 4.855 4.640 -0.000 0.000 0.249 93 D C 1.374 177.429 176.300 -0.409 0.000 1.213 93 D CA -0.481 53.404 54.000 -0.192 0.000 0.870 93 D CB 0.638 41.336 40.800 -0.170 0.000 1.076 93 D HN -0.036 nan 8.370 nan 0.000 0.483 94 L N 3.402 124.453 121.223 -0.286 0.000 2.395 94 L HA 0.025 4.365 4.340 -0.000 0.000 0.218 94 L C 1.966 178.638 176.870 -0.329 0.000 1.130 94 L CA 0.784 55.417 54.840 -0.344 0.000 0.826 94 L CB -1.029 41.101 42.059 0.119 0.000 0.941 94 L HN 0.577 nan 8.230 nan 0.000 0.451 95 E N 0.465 120.530 120.200 -0.224 0.000 2.110 95 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 95 E C 2.296 178.808 176.600 -0.147 0.000 0.988 95 E CA 1.478 57.807 56.400 -0.118 0.000 0.804 95 E CB -0.047 29.606 29.700 -0.079 0.000 0.745 95 E HN 0.584 nan 8.360 nan 0.000 0.458 96 S N 0.704 116.231 115.700 -0.288 0.000 2.383 96 S HA -0.174 4.296 4.470 -0.000 0.000 0.229 96 S C 1.944 176.519 174.600 -0.042 0.000 1.030 96 S CA 1.053 59.136 58.200 -0.194 0.000 1.002 96 S CB -0.661 62.394 63.200 -0.243 0.000 0.829 96 S HN 0.086 nan 8.310 nan 0.000 0.467 97 F N 2.674 122.651 119.950 0.044 0.000 2.161 97 F HA 0.062 4.589 4.527 -0.000 0.000 0.300 97 F C 2.343 178.184 175.800 0.068 0.000 1.089 97 F CA 0.496 58.529 58.000 0.056 0.000 1.282 97 F CB -0.956 38.126 39.000 0.136 0.000 1.010 97 F HN 0.236 nan 8.300 nan 0.000 0.485 98 K N 0.124 120.669 120.400 0.241 0.000 2.160 98 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 98 K C 1.440 178.096 176.600 0.093 0.000 1.047 98 K CA 1.182 57.559 56.287 0.149 0.000 0.930 98 K CB -0.201 32.356 32.500 0.096 0.000 0.720 98 K HN 0.163 nan 8.250 nan 0.000 0.450 99 K N 0.881 121.328 120.400 0.079 0.000 2.374 99 K HA 0.133 4.453 4.320 -0.000 0.000 0.196 99 K C 0.565 177.199 176.600 0.058 0.000 1.023 99 K CA 0.384 56.702 56.287 0.052 0.000 1.103 99 K CB 0.456 32.975 32.500 0.033 0.000 0.848 99 K HN 0.285 nan 8.250 nan 0.000 0.528 100 Q N -0.005 119.843 119.800 0.080 0.000 2.252 100 Q HA 0.480 4.820 4.340 -0.000 0.000 0.256 100 Q C -0.687 175.325 176.000 0.020 0.000 1.020 100 Q CA -0.694 55.141 55.803 0.053 0.000 0.913 100 Q CB 2.010 30.786 28.738 0.063 0.000 1.286 100 Q HN -0.028 nan 8.270 nan 0.000 0.480 101 S N -0.014 115.675 115.700 -0.019 0.000 2.548 101 S HA 0.501 4.970 4.470 -0.000 0.000 0.278 101 S C -1.803 172.835 174.600 0.062 0.000 1.150 101 S CA -0.648 57.552 58.200 0.000 0.000 0.907 101 S CB 0.454 63.697 63.200 0.072 0.000 1.108 101 S HN 0.375 nan 8.310 nan 0.000 0.459 102 F N 2.580 122.654 119.950 0.206 0.000 2.375 102 F HA 0.547 5.074 4.527 -0.000 0.000 0.333 102 F C 0.567 176.466 175.800 0.165 0.000 1.104 102 F CA -0.768 57.343 58.000 0.184 0.000 1.149 102 F CB 1.258 40.389 39.000 0.217 0.000 1.190 102 F HN 0.303 nan 8.300 nan 0.000 0.533 103 V N 4.491 124.638 119.914 0.388 0.000 2.427 103 V HA 0.457 4.577 4.120 -0.000 0.000 0.286 103 V C -0.784 175.477 176.094 0.280 0.000 1.034 103 V CA -0.674 61.790 62.300 0.273 0.000 0.893 103 V CB 1.637 33.616 31.823 0.259 0.000 0.982 103 V HN 0.506 nan 8.190 nan 0.000 0.452 104 L N 5.000 126.259 121.223 0.060 0.000 2.409 104 L HA 0.511 4.851 4.340 -0.000 0.000 0.272 104 L C -0.193 176.373 176.870 -0.508 0.000 0.980 104 L CA -0.350 54.385 54.840 -0.175 0.000 0.826 104 L CB 1.752 43.719 42.059 -0.154 0.000 1.268 104 L HN 0.615 nan 8.230 nan 0.000 0.407 105 K N 4.056 123.745 120.400 -1.185 0.000 2.368 105 K HA 0.146 4.466 4.320 -0.000 0.000 0.282 105 K C -0.150 176.144 176.600 -0.511 0.000 1.035 105 K CA -0.269 55.417 56.287 -1.001 0.000 0.973 105 K CB 0.528 32.065 32.500 -1.605 0.000 0.957 105 K HN 0.771 nan 8.250 nan 0.000 0.474 106 E N 3.187 123.199 120.200 -0.315 0.000 2.502 106 E HA -0.014 4.336 4.350 -0.000 0.000 0.261 106 E C 0.650 177.165 176.600 -0.140 0.000 0.974 106 E CA 0.403 56.695 56.400 -0.181 0.000 0.936 106 E CB 0.252 29.885 29.700 -0.112 0.000 0.926 106 E HN 0.856 nan 8.360 nan 0.000 0.459 107 G N 1.893 110.644 108.800 -0.081 0.000 2.245 107 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.264 107 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.264 107 G C 0.444 175.346 174.900 0.003 0.000 0.985 107 G CA 0.280 45.362 45.100 -0.030 0.000 0.625 107 G HN 1.267 nan 8.290 nan 0.000 0.536 108 V N -1.155 118.747 119.914 -0.021 0.000 2.963 108 V HA 0.619 4.739 4.120 -0.000 0.000 0.306 108 V C 0.416 176.616 176.094 0.176 0.000 1.077 108 V CA -0.437 61.900 62.300 0.061 0.000 1.124 108 V CB 1.227 33.084 31.823 0.058 0.000 0.987 108 V HN 0.374 nan 8.190 nan 0.000 0.487 109 E N 3.273 123.578 120.200 0.175 0.000 2.301 109 E HA 0.577 4.927 4.350 -0.000 0.000 0.275 109 E C -1.085 175.679 176.600 0.273 0.000 1.030 109 E CA -0.229 56.278 56.400 0.178 0.000 0.852 109 E CB 1.464 31.210 29.700 0.076 0.000 1.060 109 E HN 0.881 nan 8.360 nan 0.000 0.401 110 Y N -0.628 119.695 120.300 0.038 0.000 2.725 110 Y HA 0.647 5.197 4.550 -0.000 0.000 0.333 110 Y C -1.064 174.849 175.900 0.021 0.000 1.242 110 Y CA -1.334 56.788 58.100 0.037 0.000 1.059 110 Y CB 1.102 39.598 38.460 0.060 0.000 1.306 110 Y HN 0.335 nan 8.280 nan 0.000 0.454 111 R N 0.668 121.164 120.500 -0.006 0.000 2.869 111 R HA 0.792 5.132 4.340 -0.000 0.000 0.263 111 R C -1.722 174.606 176.300 0.046 0.000 1.066 111 R CA -1.100 54.930 56.100 -0.116 0.000 0.960 111 R CB 2.727 32.951 30.300 -0.126 0.000 1.221 111 R HN 0.756 nan 8.270 nan 0.000 0.474 112 I N 1.288 121.838 120.570 -0.033 0.000 2.439 112 I HA 0.295 4.465 4.170 -0.000 0.000 0.285 112 I C -0.578 175.479 176.117 -0.100 0.000 1.021 112 I CA -0.575 60.734 61.300 0.015 0.000 1.091 112 I CB 1.846 39.932 38.000 0.142 0.000 1.242 112 I HN 0.251 nan 8.210 nan 0.000 0.439 113 K N 7.205 127.546 120.400 -0.099 0.000 2.211 113 K HA 0.497 4.817 4.320 -0.000 0.000 0.275 113 K C -1.070 175.482 176.600 -0.080 0.000 1.024 113 K CA -0.583 55.644 56.287 -0.101 0.000 0.887 113 K CB 1.089 33.528 32.500 -0.102 0.000 1.084 113 K HN 0.441 nan 8.250 nan 0.000 0.463 114 I N 3.318 123.893 120.570 0.009 0.000 2.354 114 I HA 0.157 4.327 4.170 -0.000 0.000 0.286 114 I C -0.104 176.078 176.117 0.110 0.000 1.007 114 I CA -0.442 60.863 61.300 0.008 0.000 1.167 114 I CB 1.197 39.208 38.000 0.018 0.000 1.320 114 I HN 0.478 nan 8.210 nan 0.000 0.458 115 S N 7.328 123.018 115.700 -0.017 0.000 2.525 115 S HA 0.803 5.273 4.470 -0.000 0.000 0.278 115 S C -0.458 174.139 174.600 -0.005 0.000 1.234 115 S CA -0.325 57.850 58.200 -0.041 0.000 1.058 115 S CB 0.927 64.059 63.200 -0.113 0.000 0.983 115 S HN 0.469 nan 8.310 nan 0.000 0.495 116 F N 0.263 120.108 119.950 -0.176 0.000 2.773 116 F HA 0.748 5.275 4.527 -0.000 0.000 0.314 116 F C -1.102 174.679 175.800 -0.032 0.000 1.160 116 F CA -1.478 56.398 58.000 -0.207 0.000 0.920 116 F CB 1.122 39.846 39.000 -0.460 0.000 1.323 116 F HN 0.552 nan 8.300 nan 0.000 0.457 117 R N 0.943 121.486 120.500 0.072 0.000 2.744 117 R HA 0.885 5.225 4.340 -0.000 0.000 0.279 117 R C -2.324 174.108 176.300 0.221 0.000 0.977 117 R CA -1.177 54.952 56.100 0.048 0.000 0.906 117 R CB 2.191 32.463 30.300 -0.047 0.000 1.197 117 R HN 0.580 nan 8.270 nan 0.000 0.463 118 V N 2.874 122.944 119.914 0.260 0.000 2.384 118 V HA 0.207 4.327 4.120 -0.000 0.000 0.287 118 V C -0.028 176.154 176.094 0.145 0.000 1.020 118 V CA -0.804 61.647 62.300 0.253 0.000 0.850 118 V CB 1.394 33.438 31.823 0.368 0.000 0.987 118 V HN 0.849 nan 8.190 nan 0.000 0.436 119 N N 3.213 121.975 118.700 0.105 0.000 2.387 119 N HA 0.121 4.861 4.740 -0.000 0.000 0.176 119 N C 1.404 176.953 175.510 0.065 0.000 1.022 119 N CA 0.755 53.845 53.050 0.067 0.000 0.883 119 N CB 0.651 39.169 38.487 0.051 0.000 1.019 119 N HN 0.583 nan 8.380 nan 0.000 0.435 120 R N -0.554 119.992 120.500 0.076 0.000 2.756 120 R HA 0.243 4.583 4.340 -0.000 0.000 0.170 120 R C -0.201 176.143 176.300 0.073 0.000 0.800 120 R CA 0.005 56.145 56.100 0.066 0.000 1.052 120 R CB 0.693 31.026 30.300 0.055 0.000 1.437 120 R HN -0.017 nan 8.270 nan 0.000 0.607 121 E N 1.291 121.540 120.200 0.083 0.000 2.222 121 E HA 0.328 4.678 4.350 -0.000 0.000 0.267 121 E C -0.177 176.482 176.600 0.098 0.000 0.963 121 E CA -0.625 55.824 56.400 0.081 0.000 0.837 121 E CB 1.822 31.566 29.700 0.074 0.000 1.183 121 E HN 0.079 nan 8.360 nan 0.000 0.403 122 I N 0.813 121.435 120.570 0.087 0.000 2.754 122 I HA 0.038 4.208 4.170 -0.000 0.000 0.285 122 I C 0.064 176.236 176.117 0.092 0.000 1.166 122 I CA -0.181 61.175 61.300 0.093 0.000 1.417 122 I CB 0.381 38.418 38.000 0.061 0.000 1.382 122 I HN -0.018 nan 8.210 nan 0.000 0.588 123 V N 4.347 124.323 119.914 0.103 0.000 2.588 123 V HA 0.391 4.511 4.120 -0.000 0.000 0.304 123 V C -0.200 175.937 176.094 0.071 0.000 1.042 123 V CA -0.546 61.813 62.300 0.099 0.000 0.877 123 V CB 1.859 33.748 31.823 0.111 0.000 0.996 123 V HN 0.889 nan 8.190 nan 0.000 0.425 124 S N 1.909 117.638 115.700 0.049 0.000 2.503 124 S HA 0.768 5.238 4.470 -0.000 0.000 0.301 124 S C 0.662 175.262 174.600 0.001 0.000 1.087 124 S CA -0.019 58.192 58.200 0.018 0.000 1.042 124 S CB 1.668 64.871 63.200 0.004 0.000 1.043 124 S HN 2.303 nan 8.310 nan 0.000 0.489 125 G N 2.120 110.911 108.800 -0.015 0.000 2.176 125 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.252 125 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.252 125 G C 0.039 174.884 174.900 -0.092 0.000 1.024 125 G CA 0.107 45.183 45.100 -0.040 0.000 0.755 125 G HN 0.781 nan 8.290 nan 0.000 0.507 126 M N -0.128 119.400 119.600 -0.120 0.000 2.260 126 M HA 0.245 4.725 4.480 -0.000 0.000 0.348 126 M C 0.676 176.733 176.300 -0.406 0.000 1.342 126 M CA 1.130 56.246 55.300 -0.307 0.000 1.040 126 M CB 0.394 32.757 32.600 -0.394 0.000 1.810 126 M HN 0.166 nan 8.290 nan 0.000 0.453 127 K N 2.611 122.715 120.400 -0.493 0.000 2.422 127 K HA 0.367 4.687 4.320 -0.000 0.000 0.251 127 K C -1.573 174.771 176.600 -0.427 0.000 0.933 127 K CA -0.822 55.235 56.287 -0.383 0.000 0.798 127 K CB 2.537 34.910 32.500 -0.213 0.000 1.238 127 K HN 0.481 nan 8.250 nan 0.000 0.428 128 Y N 3.847 123.945 120.300 -0.337 0.000 2.417 128 Y HA 0.403 4.953 4.550 -0.000 0.000 0.336 128 Y C -0.874 175.084 175.900 0.096 0.000 0.961 128 Y CA -0.992 57.066 58.100 -0.070 0.000 1.215 128 Y CB 0.351 38.878 38.460 0.112 0.000 1.120 128 Y HN 0.465 nan 8.280 nan 0.000 0.499 129 I N 6.165 126.475 120.570 -0.433 0.000 2.385 129 I HA 0.342 4.512 4.170 -0.000 0.000 0.294 129 I C -0.559 175.184 176.117 -0.624 0.000 0.988 129 I CA -0.575 60.465 61.300 -0.434 0.000 1.265 129 I CB 1.652 39.476 38.000 -0.295 0.000 1.388 129 I HN 0.592 nan 8.210 nan 0.000 0.480 130 Q N 6.010 125.591 119.800 -0.365 0.000 2.275 130 Q HA 0.356 4.696 4.340 -0.000 0.000 0.258 130 Q C -1.670 174.382 176.000 0.087 0.000 0.960 130 Q CA -0.608 55.080 55.803 -0.192 0.000 0.801 130 Q CB 1.314 30.000 28.738 -0.087 0.000 1.302 130 Q HN 0.703 nan 8.270 nan 0.000 0.433 131 H N 1.926 120.944 119.070 -0.087 0.000 2.459 131 H HA 0.423 4.979 4.556 -0.000 0.000 0.332 131 H C -0.772 174.518 175.328 -0.064 0.000 1.094 131 H CA -0.853 55.127 56.048 -0.114 0.000 1.224 131 H CB 1.989 31.695 29.762 -0.094 0.000 1.449 131 H HN 0.454 nan 8.280 nan 0.000 0.484 132 T N 3.850 118.373 114.554 -0.052 0.000 2.779 132 T HA 0.263 4.613 4.350 -0.000 0.000 0.280 132 T C -0.920 173.738 174.700 -0.071 0.000 0.987 132 T CA -0.655 61.458 62.100 0.021 0.000 0.966 132 T CB 0.361 69.251 68.868 0.037 0.000 0.933 132 T HN 0.315 nan 8.240 nan 0.000 0.442 133 Y N 1.474 121.785 120.300 0.017 0.000 2.487 133 Y HA 0.696 5.246 4.550 -0.000 0.000 0.337 133 Y C 0.527 176.406 175.900 -0.036 0.000 1.076 133 Y CA -1.408 56.688 58.100 -0.007 0.000 1.115 133 Y CB 1.521 39.962 38.460 -0.031 0.000 1.235 133 Y HN 0.423 nan 8.280 nan 0.000 0.468 134 R N 1.282 121.813 120.500 0.051 0.000 2.538 134 R HA 0.616 4.956 4.340 -0.000 0.000 0.292 134 R C -0.425 175.814 176.300 -0.101 0.000 1.008 134 R CA -0.115 55.877 56.100 -0.180 0.000 0.896 134 R CB 1.286 31.402 30.300 -0.307 0.000 1.187 134 R HN 0.970 nan 8.270 nan 0.000 0.440 135 A N 2.784 125.529 122.820 -0.124 0.000 2.822 135 A HA -0.175 4.144 4.320 -0.000 0.000 0.287 135 A C 1.071 178.641 177.584 -0.023 0.000 1.479 135 A CA 1.551 53.544 52.037 -0.074 0.000 0.779 135 A CB -2.169 16.787 19.000 -0.073 0.000 1.022 135 A HN 1.917 nan 8.150 nan 0.000 0.532 136 G N -3.935 104.866 108.800 0.002 0.000 2.184 136 G HA2 -0.001 3.958 3.960 -0.000 0.000 0.264 136 G HA3 -0.001 3.958 3.960 -0.000 0.000 0.264 136 G C 0.370 175.359 174.900 0.148 0.000 0.975 136 G CA 0.668 45.784 45.100 0.027 0.000 0.642 136 G HN 1.884 nan 8.290 nan 0.000 0.536 137 V N 0.876 120.891 119.914 0.168 0.000 2.604 137 V HA 0.789 4.909 4.120 -0.000 0.000 0.305 137 V C 0.785 176.920 176.094 0.069 0.000 1.043 137 V CA -0.539 61.859 62.300 0.163 0.000 0.888 137 V CB 1.716 33.565 31.823 0.042 0.000 0.995 137 V HN 1.199 nan 8.190 nan 0.000 0.429 138 A N 4.508 127.235 122.820 -0.155 0.000 2.545 138 A HA 0.357 4.676 4.320 -0.000 0.000 0.253 138 A C 0.558 177.971 177.584 -0.286 0.000 1.074 138 A CA 0.326 52.010 52.037 -0.589 0.000 0.760 138 A CB -0.393 18.180 19.000 -0.713 0.000 1.005 138 A HN 1.051 nan 8.150 nan 0.000 0.506 139 I N -0.923 119.512 120.570 -0.224 0.000 4.082 139 I HA 0.472 4.642 4.170 -0.000 0.000 0.337 139 I C 0.079 176.125 176.117 -0.118 0.000 1.352 139 I CA 0.069 61.305 61.300 -0.108 0.000 1.097 139 I CB 0.003 38.002 38.000 -0.001 0.000 1.048 139 I HN 0.512 nan 8.210 nan 0.000 0.393 140 D N 0.522 120.803 120.400 -0.198 0.000 2.734 140 D HA 0.702 5.342 4.640 -0.000 0.000 0.224 140 D C -1.586 174.558 176.300 -0.261 0.000 1.222 140 D CA -0.265 53.628 54.000 -0.178 0.000 0.761 140 D CB 1.640 42.392 40.800 -0.080 0.000 1.569 140 D HN 0.285 nan 8.370 nan 0.000 0.477 141 A N 1.931 124.592 122.820 -0.265 0.000 2.381 141 A HA 0.760 5.080 4.320 -0.000 0.000 0.299 141 A C -1.011 176.478 177.584 -0.160 0.000 1.049 141 A CA -0.492 51.361 52.037 -0.306 0.000 0.715 141 A CB 1.996 20.623 19.000 -0.622 0.000 1.222 141 A HN 0.365 nan 8.150 nan 0.000 0.428 142 T N 2.046 116.540 114.554 -0.100 0.000 2.921 142 T HA 0.471 4.821 4.350 -0.000 0.000 0.297 142 T C -1.618 172.895 174.700 -0.313 0.000 1.013 142 T CA -0.518 61.428 62.100 -0.258 0.000 0.990 142 T CB 1.404 70.043 68.868 -0.381 0.000 1.023 142 T HN 0.582 nan 8.240 nan 0.000 0.447 143 D N 2.220 122.433 120.400 -0.313 0.000 2.303 143 D HA 0.285 4.925 4.640 -0.000 0.000 0.236 143 D C -0.893 175.254 176.300 -0.255 0.000 1.068 143 D CA -0.208 53.655 54.000 -0.228 0.000 0.830 143 D CB 1.165 41.885 40.800 -0.134 0.000 1.109 143 D HN 0.439 nan 8.370 nan 0.000 0.496 144 Y N 1.574 121.869 120.300 -0.008 0.000 2.434 144 Y HA 0.206 4.755 4.550 -0.000 0.000 0.341 144 Y C 0.593 176.461 175.900 -0.053 0.000 0.965 144 Y CA -0.946 57.213 58.100 0.098 0.000 1.205 144 Y CB 1.100 39.767 38.460 0.347 0.000 1.121 144 Y HN 0.202 nan 8.280 nan 0.000 0.507 145 M N 4.034 123.712 119.600 0.130 0.000 2.427 145 M HA 0.024 4.504 4.480 -0.000 0.000 0.345 145 M C 0.214 176.497 176.300 -0.028 0.000 1.653 145 M CA 0.322 55.637 55.300 0.026 0.000 1.138 145 M CB 0.171 32.814 32.600 0.070 0.000 1.995 145 M HN 0.627 nan 8.290 nan 0.000 0.459 146 V N 3.631 123.400 119.914 -0.242 0.000 2.426 146 V HA 0.461 4.581 4.120 -0.000 0.000 0.242 146 V C 1.207 177.338 176.094 0.062 0.000 1.036 146 V CA 1.233 63.320 62.300 -0.354 0.000 1.044 146 V CB -0.651 30.809 31.823 -0.606 0.000 0.688 146 V HN 1.062 nan 8.190 nan 0.000 0.462 147 G N -0.554 108.295 108.800 0.082 0.000 2.354 147 G HA2 0.013 3.973 3.960 -0.000 0.000 0.582 147 G HA3 0.013 3.973 3.960 -0.000 0.000 0.582 147 G C -0.739 174.285 174.900 0.206 0.000 1.316 147 G CA -0.264 44.979 45.100 0.239 0.000 0.995 147 G HN 0.185 nan 8.290 nan 0.000 0.573 148 S N 0.301 116.018 115.700 0.029 0.000 2.498 148 S HA 0.734 5.204 4.470 -0.000 0.000 0.324 148 S C -1.249 173.195 174.600 -0.260 0.000 1.071 148 S CA -0.303 57.875 58.200 -0.036 0.000 1.113 148 S CB 0.803 63.956 63.200 -0.077 0.000 0.976 148 S HN 0.527 nan 8.310 nan 0.000 0.462 149 Y N 0.693 120.979 120.300 -0.023 0.000 2.477 149 Y HA 0.634 5.183 4.550 -0.000 0.000 0.347 149 Y C 0.792 176.727 175.900 0.057 0.000 0.981 149 Y CA -0.790 57.292 58.100 -0.030 0.000 1.033 149 Y CB 1.586 39.875 38.460 -0.286 0.000 1.245 149 Y HN 0.712 nan 8.280 nan 0.000 0.455 150 G N 2.022 110.956 108.800 0.223 0.000 2.543 150 G HA2 0.480 4.440 3.960 -0.000 0.000 0.290 150 G HA3 0.480 4.440 3.960 -0.000 0.000 0.290 150 G C -2.688 172.387 174.900 0.292 0.000 1.310 150 G CA -1.693 43.529 45.100 0.204 0.000 1.025 150 G HN 0.369 nan 8.290 nan 0.000 0.502 151 P HA 0.265 nan 4.420 nan 0.000 0.271 151 P C -0.664 176.716 177.300 0.133 0.000 1.218 151 P CA 0.013 63.217 63.100 0.174 0.000 0.780 151 P CB 1.266 33.030 31.700 0.107 0.000 0.901 152 R N 1.405 121.935 120.500 0.051 0.000 2.594 152 R HA 0.559 4.899 4.340 -0.000 0.000 0.265 152 R C 0.466 176.686 176.300 -0.134 0.000 1.070 152 R CA -0.480 55.572 56.100 -0.079 0.000 0.909 152 R CB 0.588 30.746 30.300 -0.237 0.000 1.243 152 R HN 0.299 nan 8.270 nan 0.000 0.455 153 A N 2.700 125.450 122.820 -0.116 0.000 1.898 153 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 153 A C 0.066 177.554 177.584 -0.161 0.000 1.181 153 A CA 1.121 53.093 52.037 -0.108 0.000 0.620 153 A CB -0.581 18.372 19.000 -0.079 0.000 0.819 153 A HN 0.769 nan 8.150 nan 0.000 0.442 154 E N 0.511 120.580 120.200 -0.218 0.000 2.373 154 E HA 0.278 4.628 4.350 -0.000 0.000 0.267 154 E C -0.162 176.200 176.600 -0.396 0.000 1.032 154 E CA -0.333 55.911 56.400 -0.261 0.000 0.889 154 E CB 0.667 30.220 29.700 -0.246 0.000 0.984 154 E HN 0.476 nan 8.360 nan 0.000 0.425 155 E N 2.223 122.230 120.200 -0.321 0.000 2.344 155 E HA 0.002 4.352 4.350 -0.000 0.000 0.270 155 E C -0.988 175.346 176.600 -0.443 0.000 1.021 155 E CA -0.225 55.965 56.400 -0.349 0.000 0.887 155 E CB 0.450 30.013 29.700 -0.228 0.000 0.997 155 E HN 0.353 nan 8.360 nan 0.000 0.429 156 Y N 2.409 122.371 120.300 -0.562 0.000 2.301 156 Y HA 0.177 4.727 4.550 -0.000 0.000 0.328 156 Y C 0.316 175.859 175.900 -0.595 0.000 1.242 156 Y CA 0.043 57.715 58.100 -0.714 0.000 1.323 156 Y CB 0.997 38.655 38.460 -1.336 0.000 1.266 156 Y HN 0.434 nan 8.280 nan 0.000 0.527 157 E N 2.260 122.384 120.200 -0.126 0.000 2.263 157 E HA 0.244 4.594 4.350 -0.000 0.000 0.268 157 E C -1.859 174.818 176.600 0.129 0.000 0.884 157 E CA -0.753 55.636 56.400 -0.018 0.000 0.766 157 E CB 2.205 31.870 29.700 -0.058 0.000 1.196 157 E HN 0.395 nan 8.360 nan 0.000 0.416 158 F N 3.902 123.908 119.950 0.094 0.000 2.444 158 F HA 0.461 4.987 4.527 -0.000 0.000 0.342 158 F C -1.470 174.334 175.800 0.007 0.000 1.121 158 F CA -0.729 57.331 58.000 0.100 0.000 0.997 158 F CB 0.698 39.838 39.000 0.233 0.000 1.130 158 F HN 0.339 nan 8.300 nan 0.000 0.454 159 L N 6.120 126.828 121.223 -0.858 0.000 2.305 159 L HA 0.399 4.739 4.340 -0.000 0.000 0.284 159 L C 0.120 176.355 176.870 -1.058 0.000 1.013 159 L CA -0.829 53.581 54.840 -0.717 0.000 0.819 159 L CB 2.004 43.838 42.059 -0.375 0.000 1.227 159 L HN 0.759 nan 8.230 nan 0.000 0.417 160 T N 1.052 115.144 114.554 -0.770 0.000 2.868 160 T HA 0.376 4.726 4.350 -0.000 0.000 0.292 160 T C -2.385 172.128 174.700 -0.312 0.000 1.028 160 T CA -1.527 60.215 62.100 -0.596 0.000 1.059 160 T CB 0.855 69.305 68.868 -0.698 0.000 0.991 160 T HN 0.219 nan 8.240 nan 0.000 0.531 161 P HA 0.155 nan 4.420 nan 0.000 0.270 161 P C -0.316 176.921 177.300 -0.106 0.000 1.227 161 P CA -0.617 62.448 63.100 -0.059 0.000 0.788 161 P CB 0.229 31.959 31.700 0.050 0.000 0.926 162 V N 2.339 122.192 119.914 -0.102 0.000 2.599 162 V HA -0.006 4.114 4.120 -0.000 0.000 0.300 162 V C 0.796 176.779 176.094 -0.185 0.000 1.034 162 V CA 0.798 63.010 62.300 -0.148 0.000 1.115 162 V CB -0.296 31.473 31.823 -0.089 0.000 0.934 162 V HN 0.470 nan 8.190 nan 0.000 0.485 163 E N 3.431 123.395 120.200 -0.393 0.000 2.249 163 E HA 0.540 4.890 4.350 -0.000 0.000 0.263 163 E C -0.604 175.822 176.600 -0.289 0.000 0.950 163 E CA -0.700 55.440 56.400 -0.434 0.000 0.827 163 E CB 2.392 31.578 29.700 -0.856 0.000 1.220 163 E HN 0.732 nan 8.360 nan 0.000 0.411 164 E N 0.132 120.317 120.200 -0.026 0.000 2.210 164 E HA 0.568 4.918 4.350 -0.000 0.000 0.266 164 E C -1.231 175.519 176.600 0.249 0.000 0.883 164 E CA -0.713 55.759 56.400 0.119 0.000 0.761 164 E CB 1.672 31.404 29.700 0.053 0.000 1.156 164 E HN 0.541 nan 8.360 nan 0.000 0.412 165 A N 4.729 127.702 122.820 0.255 0.000 2.351 165 A HA 0.495 4.815 4.320 -0.000 0.000 0.257 165 A C -2.362 175.226 177.584 0.007 0.000 1.087 165 A CA -1.226 50.868 52.037 0.096 0.000 0.798 165 A CB 0.112 19.074 19.000 -0.063 0.000 1.033 165 A HN 0.464 nan 8.150 nan 0.000 0.488 166 P HA 0.268 nan 4.420 nan 0.000 0.272 166 P C -0.608 176.674 177.300 -0.031 0.000 1.223 166 P CA 0.034 63.113 63.100 -0.035 0.000 0.784 166 P CB 0.520 32.190 31.700 -0.050 0.000 0.923 167 K N 0.963 121.356 120.400 -0.011 0.000 2.435 167 K HA 0.707 5.027 4.320 -0.000 0.000 0.251 167 K C -0.578 176.021 176.600 -0.000 0.000 0.954 167 K CA -0.724 55.555 56.287 -0.014 0.000 0.820 167 K CB 2.212 34.704 32.500 -0.013 0.000 1.292 167 K HN 0.806 nan 8.250 nan 0.000 0.436 168 G N 1.315 110.113 108.800 -0.004 0.000 2.784 168 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.686 168 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.686 168 G C 0.515 175.421 174.900 0.009 0.000 1.156 168 G CA -0.488 44.613 45.100 0.003 0.000 0.757 168 G HN 0.585 nan 8.290 nan 0.000 0.642 169 M N 1.025 120.629 119.600 0.006 0.000 2.226 169 M HA -0.185 4.295 4.480 -0.000 0.000 0.257 169 M C 2.541 178.851 176.300 0.017 0.000 1.070 169 M CA 2.330 57.635 55.300 0.009 0.000 1.087 169 M CB -0.491 32.112 32.600 0.005 0.000 1.278 169 M HN 0.558 nan 8.290 nan 0.000 0.426 170 L N -0.464 120.769 121.223 0.016 0.000 2.651 170 L HA -0.104 4.236 4.340 -0.000 0.000 0.236 170 L C 2.084 178.979 176.870 0.041 0.000 1.173 170 L CA 0.433 55.285 54.840 0.019 0.000 0.843 170 L CB -1.179 40.888 42.059 0.013 0.000 0.964 170 L HN 0.360 nan 8.230 nan 0.000 0.454 171 A N -0.536 122.321 122.820 0.061 0.000 2.324 171 A HA 0.162 4.482 4.320 -0.000 0.000 0.220 171 A C 1.250 178.947 177.584 0.189 0.000 1.209 171 A CA -0.324 51.787 52.037 0.124 0.000 0.918 171 A CB 0.206 19.256 19.000 0.082 0.000 0.959 171 A HN 0.219 nan 8.150 nan 0.000 0.507 172 R N -0.627 119.938 120.500 0.108 0.000 2.726 172 R HA 0.477 4.817 4.340 -0.000 0.000 0.272 172 R C 0.818 177.183 176.300 0.109 0.000 1.097 172 R CA 0.955 57.121 56.100 0.110 0.000 1.198 172 R CB 0.133 30.459 30.300 0.044 0.000 1.114 172 R HN 0.638 nan 8.270 nan 0.000 0.550 173 G N -0.314 108.547 108.800 0.102 0.000 2.422 173 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.607 173 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.607 173 G C -1.032 173.899 174.900 0.051 0.000 1.270 173 G CA -0.817 44.299 45.100 0.026 0.000 0.992 173 G HN 0.501 nan 8.290 nan 0.000 0.499 174 S N -0.318 115.347 115.700 -0.058 0.000 2.565 174 S HA 0.657 5.127 4.470 -0.000 0.000 0.276 174 S C -0.926 173.558 174.600 -0.193 0.000 1.326 174 S CA 0.224 58.407 58.200 -0.029 0.000 1.045 174 S CB 0.750 63.926 63.200 -0.040 0.000 0.918 174 S HN 0.555 nan 8.310 nan 0.000 0.505 175 Y N 0.361 120.647 120.300 -0.023 0.000 2.421 175 Y HA 0.382 4.932 4.550 -0.000 0.000 0.339 175 Y C 0.142 175.992 175.900 -0.084 0.000 0.996 175 Y CA -0.654 57.423 58.100 -0.038 0.000 1.046 175 Y CB 1.872 40.301 38.460 -0.050 0.000 1.226 175 Y HN 0.515 nan 8.280 nan 0.000 0.445 176 S N 3.742 119.476 115.700 0.057 0.000 2.509 176 S HA 0.738 5.207 4.470 -0.000 0.000 0.297 176 S C -0.985 173.568 174.600 -0.079 0.000 1.118 176 S CA -0.524 57.645 58.200 -0.053 0.000 1.074 176 S CB 0.922 64.081 63.200 -0.068 0.000 1.038 176 S HN 0.371 nan 8.310 nan 0.000 0.498 177 I N 2.562 122.925 120.570 -0.344 0.000 2.509 177 I HA 0.390 4.560 4.170 -0.000 0.000 0.293 177 I C -0.118 175.849 176.117 -0.250 0.000 1.020 177 I CA -0.353 60.709 61.300 -0.397 0.000 1.088 177 I CB 1.623 38.988 38.000 -1.057 0.000 1.267 177 I HN 0.382 nan 8.210 nan 0.000 0.430 178 K N 4.058 124.434 120.400 -0.040 0.000 2.293 178 K HA 0.647 4.967 4.320 -0.000 0.000 0.267 178 K C -0.832 175.672 176.600 -0.160 0.000 1.010 178 K CA -0.440 55.811 56.287 -0.060 0.000 0.875 178 K CB 1.557 34.076 32.500 0.031 0.000 1.106 178 K HN 0.565 nan 8.250 nan 0.000 0.450 179 S N 2.242 117.742 115.700 -0.333 0.000 2.501 179 S HA 0.518 4.988 4.470 -0.000 0.000 0.301 179 S C -0.741 173.463 174.600 -0.660 0.000 1.096 179 S CA -0.800 57.048 58.200 -0.587 0.000 1.063 179 S CB 1.677 64.262 63.200 -1.025 0.000 1.042 179 S HN 0.581 nan 8.310 nan 0.000 0.494 180 R N 1.666 121.932 120.500 -0.390 0.000 2.584 180 R HA 0.461 4.801 4.340 -0.000 0.000 0.276 180 R C -2.182 174.236 176.300 0.196 0.000 1.046 180 R CA -0.569 55.488 56.100 -0.071 0.000 0.906 180 R CB 0.998 31.242 30.300 -0.094 0.000 1.215 180 R HN 0.565 nan 8.270 nan 0.000 0.449 181 F N 3.272 123.381 119.950 0.264 0.000 2.402 181 F HA 0.488 5.015 4.527 -0.000 0.000 0.355 181 F C -0.291 175.631 175.800 0.203 0.000 1.123 181 F CA 0.162 58.327 58.000 0.275 0.000 1.021 181 F CB 1.857 41.057 39.000 0.334 0.000 1.160 181 F HN 0.570 nan 8.300 nan 0.000 0.451 182 T N 3.208 117.679 114.554 -0.139 0.000 2.626 182 T HA 0.622 4.972 4.350 -0.000 0.000 0.279 182 T C -1.425 173.193 174.700 -0.138 0.000 0.983 182 T CA -0.296 61.757 62.100 -0.077 0.000 1.059 182 T CB 1.262 70.061 68.868 -0.115 0.000 1.396 182 T HN 0.672 nan 8.240 nan 0.000 0.519 183 D N -0.858 119.486 120.400 -0.093 0.000 3.009 183 D HA 0.395 5.035 4.640 -0.000 0.000 0.318 183 D C 0.337 176.600 176.300 -0.060 0.000 1.273 183 D CA -0.407 53.559 54.000 -0.056 0.000 1.001 183 D CB -0.245 40.613 40.800 0.096 0.000 1.411 183 D HN 0.349 nan 8.370 nan 0.000 0.577 184 D N -0.257 120.124 120.400 -0.032 0.000 2.084 184 D HA -0.124 4.516 4.640 -0.000 0.000 0.194 184 D C 0.858 177.139 176.300 -0.032 0.000 0.990 184 D CA 1.180 55.161 54.000 -0.031 0.000 0.826 184 D CB -0.266 40.525 40.800 -0.016 0.000 0.971 184 D HN 0.424 nan 8.370 nan 0.000 0.453 185 D N 0.834 121.221 120.400 -0.022 0.000 2.411 185 D HA -0.115 4.525 4.640 -0.000 0.000 0.226 185 D C 0.558 176.826 176.300 -0.053 0.000 0.988 185 D CA 0.454 54.437 54.000 -0.027 0.000 0.938 185 D CB 0.077 40.869 40.800 -0.013 0.000 0.883 185 D HN 0.373 nan 8.370 nan 0.000 0.525 186 K N -0.963 119.395 120.400 -0.071 0.000 3.274 186 K HA -0.137 4.183 4.320 -0.000 0.000 0.300 186 K C -0.115 176.411 176.600 -0.123 0.000 1.230 186 K CA 0.506 56.741 56.287 -0.086 0.000 0.884 186 K CB -2.344 30.120 32.500 -0.059 0.000 1.242 186 K HN 0.115 nan 8.250 nan 0.000 0.467 187 T N 1.868 116.308 114.554 -0.190 0.000 2.908 187 T HA -0.034 4.316 4.350 -0.000 0.000 0.301 187 T C 0.256 174.748 174.700 -0.347 0.000 1.019 187 T CA -0.026 61.899 62.100 -0.291 0.000 1.152 187 T CB 0.595 69.189 68.868 -0.457 0.000 0.966 187 T HN 0.078 nan 8.240 nan 0.000 0.540 188 D N 1.680 121.972 120.400 -0.179 0.000 2.483 188 D HA 0.045 4.685 4.640 -0.000 0.000 0.220 188 D C 1.161 177.465 176.300 0.006 0.000 1.173 188 D CA -0.268 53.698 54.000 -0.058 0.000 0.964 188 D CB 0.082 40.888 40.800 0.011 0.000 1.046 188 D HN 0.517 nan 8.370 nan 0.000 0.517 189 H N 2.720 121.893 119.070 0.172 0.000 2.389 189 H HA 0.100 4.655 4.556 -0.000 0.000 0.299 189 H C 0.490 175.955 175.328 0.228 0.000 1.081 189 H CA 0.694 56.869 56.048 0.211 0.000 1.345 189 H CB 0.710 30.663 29.762 0.317 0.000 1.393 189 H HN 0.338 nan 8.280 nan 0.000 0.520 190 L N 0.203 121.679 121.223 0.422 0.000 2.830 190 L HA 0.139 4.479 4.340 -0.000 0.000 0.259 190 L C -1.327 175.903 176.870 0.600 0.000 0.926 190 L CA -0.033 55.065 54.840 0.430 0.000 0.993 190 L CB 1.801 44.072 42.059 0.353 0.000 1.589 190 L HN -0.064 nan 8.230 nan 0.000 0.460 191 S N 3.311 119.319 115.700 0.513 0.000 2.536 191 S HA 0.875 5.345 4.470 -0.000 0.000 0.298 191 S C -1.501 173.474 174.600 0.625 0.000 1.083 191 S CA -0.485 57.974 58.200 0.430 0.000 0.995 191 S CB 1.952 65.266 63.200 0.191 0.000 1.058 191 S HN 0.589 nan 8.310 nan 0.000 0.488 192 W N 0.615 122.059 121.300 0.240 0.000 3.153 192 W HA 0.723 5.383 4.660 -0.000 0.000 0.316 192 W C -1.764 174.969 176.519 0.356 0.000 1.255 192 W CA -0.813 56.705 57.345 0.288 0.000 1.192 192 W CB 0.463 30.119 29.460 0.327 0.000 1.400 192 W HN 0.448 nan 8.180 nan 0.000 0.568 193 E N 2.575 123.077 120.200 0.504 0.000 2.210 193 E HA 0.460 4.810 4.350 -0.000 0.000 0.266 193 E C -0.671 176.265 176.600 0.559 0.000 0.883 193 E CA -0.861 55.749 56.400 0.350 0.000 0.761 193 E CB 1.787 31.586 29.700 0.165 0.000 1.156 193 E HN 0.486 nan 8.360 nan 0.000 0.412 194 W N 1.272 122.684 121.300 0.188 0.000 3.040 194 W HA 0.580 5.240 4.660 -0.000 0.000 0.344 194 W C -1.257 175.318 176.519 0.093 0.000 1.201 194 W CA -1.081 56.350 57.345 0.143 0.000 1.119 194 W CB 0.187 29.715 29.460 0.115 0.000 1.478 194 W HN 0.357 nan 8.180 nan 0.000 0.586 195 N N 0.345 119.149 118.700 0.172 0.000 2.321 195 N HA 0.689 5.429 4.740 -0.000 0.000 0.290 195 N C -1.777 173.808 175.510 0.124 0.000 1.212 195 N CA -0.635 52.430 53.050 0.026 0.000 0.767 195 N CB 2.536 41.050 38.487 0.044 0.000 1.494 195 N HN 0.316 nan 8.380 nan 0.000 0.479 196 L N 0.024 121.306 121.223 0.099 0.000 2.371 196 L HA 0.717 5.056 4.340 -0.000 0.000 0.262 196 L C -1.187 175.796 176.870 0.189 0.000 1.006 196 L CA -0.203 54.751 54.840 0.189 0.000 0.818 196 L CB 2.393 44.517 42.059 0.108 0.000 1.354 196 L HN 0.619 nan 8.230 nan 0.000 0.415 197 T N 4.844 119.505 114.554 0.178 0.000 2.965 197 T HA 0.529 4.878 4.350 -0.000 0.000 0.306 197 T C -0.664 174.098 174.700 0.104 0.000 0.991 197 T CA -0.287 61.907 62.100 0.157 0.000 1.001 197 T CB 0.779 69.721 68.868 0.124 0.000 0.984 197 T HN 0.286 nan 8.240 nan 0.000 0.446 198 I N 3.995 124.635 120.570 0.117 0.000 2.371 198 I HA 0.411 4.581 4.170 -0.000 0.000 0.290 198 I C 0.552 176.672 176.117 0.004 0.000 1.028 198 I CA -0.263 61.047 61.300 0.017 0.000 1.345 198 I CB 0.600 38.621 38.000 0.035 0.000 1.407 198 I HN 0.488 nan 8.210 nan 0.000 0.501 199 K N 4.432 124.791 120.400 -0.068 0.000 2.400 199 K HA 0.325 4.645 4.320 -0.000 0.000 0.246 199 K C 0.706 177.241 176.600 -0.108 0.000 0.995 199 K CA -0.895 55.357 56.287 -0.059 0.000 0.840 199 K CB 2.628 35.108 32.500 -0.034 0.000 1.293 199 K HN 0.317 nan 8.250 nan 0.000 0.445 200 K N 0.509 120.869 120.400 -0.068 0.000 2.103 200 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 200 K C 0.207 176.737 176.600 -0.116 0.000 1.048 200 K CA 1.805 58.049 56.287 -0.072 0.000 0.930 200 K CB 0.234 32.714 32.500 -0.033 0.000 0.716 200 K HN 0.529 nan 8.250 nan 0.000 0.444 201 D N -2.887 117.443 120.400 -0.116 0.000 2.664 201 D HA 0.068 4.708 4.640 -0.000 0.000 0.292 201 D C -0.573 175.651 176.300 -0.126 0.000 1.214 201 D CA -0.678 53.237 54.000 -0.142 0.000 0.932 201 D CB 0.231 41.030 40.800 -0.000 0.000 1.420 201 D HN 0.062 nan 8.370 nan 0.000 0.471 202 W N 1.389 122.701 121.300 0.020 0.000 2.848 202 W HA 0.023 4.683 4.660 -0.000 0.000 0.241 202 W C 1.346 177.882 176.519 0.027 0.000 1.289 202 W CA -0.119 57.240 57.345 0.023 0.000 1.396 202 W CB -0.349 29.122 29.460 0.018 0.000 1.138 202 W HN 0.369 nan 8.180 nan 0.000 0.677 203 K N 0.000 120.510 120.400 0.183 0.000 2.780 203 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 203 K CA 0.000 56.360 56.287 0.121 0.000 0.838 203 K CB 0.000 32.544 32.500 0.073 0.000 1.064 203 K HN 0.000 nan 8.250 nan 0.000 0.543