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 1nun_1_A DATA FIRST_RESID 69 DATA SEQUENCE SYNHLQGDVR WRKLFSFTKY FLKIEKNGKV SGTKKENCPY SILEITSVEI DATA SEQUENCE GVVAVKAINS NYYLAMNKKG KLYGSKEFNN DCKLKERIEE NGYNTYASFN DATA SEQUENCE WQHNGRQMYV ALNGKGAPRR GQKTRRKNTS AHFLPMVVH 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 69 S HA 0.000 nan 4.470 nan 0.000 0.327 69 S C 0.000 174.653 174.600 0.088 0.000 1.055 69 S CA 0.000 58.147 58.200 -0.089 0.000 1.107 69 S CB 0.000 63.067 63.200 -0.222 0.000 0.593 70 Y N 3.475 123.868 120.300 0.154 0.000 2.373 70 Y HA -0.009 4.542 4.550 0.001 0.000 0.293 70 Y C 2.076 178.111 175.900 0.224 0.000 1.129 70 Y CA 0.739 58.970 58.100 0.218 0.000 1.226 70 Y CB -0.863 37.660 38.460 0.105 0.000 1.000 70 Y HN 0.787 nan 8.280 nan 0.000 0.549 71 N N 0.312 119.214 118.700 0.336 0.000 2.659 71 N HA -0.231 4.510 4.740 0.001 0.000 0.194 71 N C 1.371 177.008 175.510 0.212 0.000 1.140 71 N CA 0.990 54.178 53.050 0.230 0.000 0.936 71 N CB -0.505 38.111 38.487 0.215 0.000 0.970 71 N HN 0.473 nan 8.380 nan 0.000 0.449 72 H N 0.318 119.447 119.070 0.098 0.000 2.544 72 H HA 0.087 4.644 4.556 0.001 0.000 0.269 72 H C 1.234 176.594 175.328 0.053 0.000 0.970 72 H CA 0.105 56.189 56.048 0.060 0.000 1.219 72 H CB -0.193 29.604 29.762 0.059 0.000 1.421 72 H HN 0.351 nan 8.280 nan 0.000 0.555 73 L N 1.094 122.098 121.223 -0.366 0.000 2.653 73 L HA 0.245 4.585 4.340 0.001 0.000 0.232 73 L C -0.091 176.693 176.870 -0.142 0.000 1.169 73 L CA 0.050 54.684 54.840 -0.344 0.000 0.951 73 L CB -0.003 41.837 42.059 -0.364 0.000 1.181 73 L HN 0.130 nan 8.230 nan 0.000 0.460 74 Q N 0.105 119.871 119.800 -0.058 0.000 2.345 74 Q HA 0.683 5.023 4.340 0.001 0.000 0.268 74 Q C 0.041 176.035 176.000 -0.010 0.000 1.054 74 Q CA -0.450 55.340 55.803 -0.021 0.000 0.835 74 Q CB 2.630 31.384 28.738 0.027 0.000 1.339 74 Q HN 0.196 nan 8.270 nan 0.000 0.447 75 G N 1.541 110.331 108.800 -0.016 0.000 2.690 75 G HA2 -0.201 3.760 3.960 0.001 0.000 0.686 75 G HA3 -0.201 3.760 3.960 0.001 0.000 0.686 75 G C -0.428 174.434 174.900 -0.063 0.000 1.277 75 G CA -0.135 44.951 45.100 -0.023 0.000 0.799 75 G HN 0.737 nan 8.290 nan 0.000 0.613 76 D N -0.859 119.495 120.400 -0.076 0.000 2.162 76 D HA 0.127 4.767 4.640 0.001 0.000 0.252 76 D C 1.655 177.851 176.300 -0.173 0.000 1.095 76 D CA 1.126 55.065 54.000 -0.102 0.000 0.928 76 D CB -0.375 40.374 40.800 -0.084 0.000 0.989 76 D HN 0.748 nan 8.370 nan 0.000 0.401 77 V N 2.019 121.791 119.914 -0.238 0.000 2.540 77 V HA 0.152 4.273 4.120 0.001 0.000 0.297 77 V C 0.409 176.142 176.094 -0.601 0.000 1.024 77 V CA 0.558 62.595 62.300 -0.439 0.000 1.105 77 V CB 0.228 31.731 31.823 -0.534 0.000 0.938 77 V HN 0.177 nan 8.190 nan 0.000 0.482 78 R N 4.516 124.673 120.500 -0.572 0.000 2.534 78 R HA 0.400 4.740 4.340 0.001 0.000 0.301 78 R C -1.211 174.792 176.300 -0.495 0.000 0.961 78 R CA -0.613 55.233 56.100 -0.423 0.000 0.871 78 R CB 1.954 32.152 30.300 -0.170 0.000 1.170 78 R HN 0.633 nan 8.270 nan 0.000 0.446 79 W N 4.259 125.552 121.300 -0.012 0.000 2.308 79 W HA 0.363 5.024 4.660 0.001 0.000 0.311 79 W C 0.190 176.698 176.519 -0.018 0.000 1.088 79 W CA -0.368 56.965 57.345 -0.020 0.000 1.309 79 W CB 0.941 30.388 29.460 -0.021 0.000 1.229 79 W HN 0.357 nan 8.180 nan 0.000 0.427 80 R N 1.817 122.392 120.500 0.124 0.000 2.885 80 R HA 0.575 4.915 4.340 0.001 0.000 0.260 80 R C -1.055 175.315 176.300 0.118 0.000 1.107 80 R CA -1.423 54.741 56.100 0.106 0.000 0.978 80 R CB 1.894 32.249 30.300 0.093 0.000 1.227 80 R HN 0.244 nan 8.270 nan 0.000 0.473 81 K N 0.497 120.992 120.400 0.159 0.000 2.371 81 K HA 0.524 4.844 4.320 0.001 0.000 0.251 81 K C -1.009 175.810 176.600 0.365 0.000 0.934 81 K CA -0.412 56.011 56.287 0.228 0.000 0.798 81 K CB 1.624 34.229 32.500 0.176 0.000 1.204 81 K HN 0.340 nan 8.250 nan 0.000 0.427 82 L N 4.625 126.102 121.223 0.424 0.000 2.297 82 L HA 0.392 4.733 4.340 0.001 0.000 0.277 82 L C -0.813 176.465 176.870 0.681 0.000 1.040 82 L CA -0.749 54.384 54.840 0.488 0.000 0.867 82 L CB 0.363 42.569 42.059 0.246 0.000 1.244 82 L HN 0.536 nan 8.230 nan 0.000 0.433 83 F N 3.388 123.577 119.950 0.399 0.000 2.438 83 F HA 0.206 4.733 4.527 0.001 0.000 0.360 83 F C 1.083 176.959 175.800 0.126 0.000 1.118 83 F CA -0.642 57.400 58.000 0.069 0.000 1.164 83 F CB 0.844 39.767 39.000 -0.128 0.000 1.131 83 F HN 0.488 nan 8.300 nan 0.000 0.527 84 S N 5.170 120.654 115.700 -0.360 0.000 2.589 84 S HA 0.026 4.496 4.470 0.001 0.000 0.265 84 S C 1.093 175.352 174.600 -0.568 0.000 1.342 84 S CA -0.468 57.314 58.200 -0.698 0.000 1.005 84 S CB 0.340 63.149 63.200 -0.650 0.000 0.909 84 S HN 0.707 nan 8.310 nan 0.000 0.555 85 F N 1.849 121.400 119.950 -0.666 0.000 2.293 85 F HA -0.017 4.511 4.527 0.001 0.000 0.300 85 F C 2.310 177.842 175.800 -0.447 0.000 1.086 85 F CA 1.544 59.176 58.000 -0.613 0.000 1.375 85 F CB -0.515 38.028 39.000 -0.761 0.000 1.045 85 F HN 0.781 nan 8.300 nan 0.000 0.516 86 T N -1.663 112.764 114.554 -0.211 0.000 3.434 86 T HA 0.216 4.566 4.350 0.001 0.000 0.249 86 T C 0.981 175.480 174.700 -0.335 0.000 1.050 86 T CA 0.483 62.503 62.100 -0.133 0.000 0.952 86 T CB -0.951 67.943 68.868 0.044 0.000 1.046 86 T HN 0.443 nan 8.240 nan 0.000 0.590 87 K N -0.879 119.105 120.400 -0.693 0.000 3.016 87 K HA -0.203 4.118 4.320 0.001 0.000 0.262 87 K C -0.221 175.653 176.600 -1.209 0.000 1.043 87 K CA 1.639 57.254 56.287 -1.120 0.000 0.761 87 K CB -3.050 29.156 32.500 -0.490 0.000 1.230 87 K HN 0.819 nan 8.250 nan 0.000 0.485 88 Y N -1.546 118.194 120.300 -0.934 0.000 2.509 88 Y HA 0.740 5.290 4.550 0.001 0.000 0.341 88 Y C 0.428 176.132 175.900 -0.326 0.000 1.038 88 Y CA -1.782 56.058 58.100 -0.434 0.000 1.089 88 Y CB 1.606 39.962 38.460 -0.172 0.000 1.241 88 Y HN 0.171 nan 8.280 nan 0.000 0.468 89 F N 3.041 123.207 119.950 0.360 0.000 2.391 89 F HA 0.292 4.819 4.527 0.001 0.000 0.359 89 F C -0.209 175.773 175.800 0.302 0.000 1.122 89 F CA -0.817 57.413 58.000 0.383 0.000 1.120 89 F CB 0.724 39.938 39.000 0.357 0.000 1.142 89 F HN 0.213 nan 8.300 nan 0.000 0.483 90 L N 6.186 127.698 121.223 0.483 0.000 2.513 90 L HA 0.168 4.509 4.340 0.001 0.000 0.272 90 L C -0.109 176.918 176.870 0.261 0.000 1.187 90 L CA 0.277 55.312 54.840 0.325 0.000 0.895 90 L CB -0.303 41.898 42.059 0.238 0.000 1.147 90 L HN 0.713 nan 8.230 nan 0.000 0.483 91 K N 4.859 125.390 120.400 0.218 0.000 2.443 91 K HA 0.766 5.086 4.320 0.001 0.000 0.251 91 K C -1.382 175.334 176.600 0.193 0.000 0.972 91 K CA -0.800 55.617 56.287 0.217 0.000 0.833 91 K CB 1.764 34.409 32.500 0.243 0.000 1.317 91 K HN 0.476 nan 8.250 nan 0.000 0.441 92 I N 1.892 122.609 120.570 0.245 0.000 2.439 92 I HA 0.240 4.410 4.170 0.001 0.000 0.285 92 I C -0.642 175.751 176.117 0.459 0.000 1.021 92 I CA -0.719 60.733 61.300 0.254 0.000 1.091 92 I CB 1.992 40.117 38.000 0.208 0.000 1.242 92 I HN 0.665 nan 8.210 nan 0.000 0.439 93 E N 3.641 124.091 120.200 0.415 0.000 2.283 93 E HA 0.290 4.641 4.350 0.001 0.000 0.271 93 E C 1.116 178.055 176.600 0.565 0.000 1.031 93 E CA -0.293 56.433 56.400 0.544 0.000 0.868 93 E CB 1.347 31.132 29.700 0.143 0.000 1.094 93 E HN 0.621 nan 8.360 nan 0.000 0.401 94 K N 2.014 122.800 120.400 0.643 0.000 2.207 94 K HA -0.276 4.045 4.320 0.001 0.000 0.208 94 K C 1.273 178.166 176.600 0.488 0.000 1.046 94 K CA 2.525 59.099 56.287 0.479 0.000 0.929 94 K CB -1.363 31.334 32.500 0.329 0.000 0.720 94 K HN 0.688 nan 8.250 nan 0.000 0.463 95 N N -1.383 117.504 118.700 0.311 0.000 2.571 95 N HA 0.207 4.948 4.740 0.001 0.000 0.189 95 N C 1.382 176.961 175.510 0.115 0.000 1.154 95 N CA 1.158 54.326 53.050 0.197 0.000 0.907 95 N CB 0.241 38.792 38.487 0.108 0.000 0.977 95 N HN 0.763 nan 8.380 nan 0.000 0.449 96 G N -1.792 107.050 108.800 0.069 0.000 2.320 96 G HA2 -0.343 3.618 3.960 0.001 0.000 0.242 96 G HA3 -0.343 3.618 3.960 0.001 0.000 0.242 96 G C 0.480 175.214 174.900 -0.275 0.000 1.033 96 G CA 0.454 45.190 45.100 -0.607 0.000 0.620 96 G HN 0.833 nan 8.290 nan 0.000 0.517 97 K N 0.867 121.232 120.400 -0.058 0.000 2.485 97 K HA 0.616 4.936 4.320 0.001 0.000 0.277 97 K C 0.409 177.025 176.600 0.028 0.000 0.990 97 K CA 0.647 56.932 56.287 -0.003 0.000 0.994 97 K CB 0.755 33.267 32.500 0.020 0.000 0.906 97 K HN 1.238 nan 8.250 nan 0.000 0.488 98 V N 1.233 121.165 119.914 0.030 0.000 2.472 98 V HA 0.812 4.932 4.120 0.001 0.000 0.290 98 V C 0.704 176.824 176.094 0.043 0.000 1.037 98 V CA 0.334 62.661 62.300 0.046 0.000 0.908 98 V CB 0.650 32.493 31.823 0.033 0.000 0.985 98 V HN 1.363 nan 8.190 nan 0.000 0.454 99 S N 2.223 117.957 115.700 0.057 0.000 2.611 99 S HA 0.819 5.290 4.470 0.001 0.000 0.268 99 S C -0.252 174.381 174.600 0.056 0.000 1.156 99 S CA -0.227 57.989 58.200 0.027 0.000 0.817 99 S CB 1.582 64.789 63.200 0.012 0.000 1.122 99 S HN 1.092 nan 8.310 nan 0.000 0.466 100 G N 1.430 110.218 108.800 -0.021 0.000 2.422 100 G HA2 0.583 4.543 3.960 0.001 0.000 0.317 100 G HA3 0.583 4.543 3.960 0.001 0.000 0.317 100 G C -0.212 174.791 174.900 0.173 0.000 1.210 100 G CA -0.163 44.974 45.100 0.060 0.000 0.930 100 G HN 0.639 nan 8.290 nan 0.000 0.468 101 T N 0.916 115.673 114.554 0.338 0.000 2.847 101 T HA 0.307 4.658 4.350 0.001 0.000 0.279 101 T C 1.103 176.115 174.700 0.521 0.000 0.984 101 T CA -0.254 62.073 62.100 0.378 0.000 0.988 101 T CB 1.679 70.716 68.868 0.282 0.000 1.040 101 T HN 0.469 nan 8.240 nan 0.000 0.528 102 K N 0.173 120.798 120.400 0.375 0.000 2.402 102 K HA 0.316 4.636 4.320 0.001 0.000 0.204 102 K C 0.771 177.554 176.600 0.305 0.000 1.056 102 K CA 0.045 56.483 56.287 0.252 0.000 1.069 102 K CB -0.267 32.254 32.500 0.034 0.000 0.888 102 K HN 0.574 nan 8.250 nan 0.000 0.546 103 K N 0.974 121.547 120.400 0.288 0.000 2.132 103 K HA 0.190 4.511 4.320 0.001 0.000 0.240 103 K C 0.338 177.079 176.600 0.235 0.000 1.036 103 K CA 0.523 56.933 56.287 0.205 0.000 0.888 103 K CB -0.097 32.480 32.500 0.128 0.000 1.071 103 K HN 0.393 nan 8.250 nan 0.000 0.502 104 E N -0.757 119.503 120.200 0.099 0.000 2.562 104 E HA 0.100 4.451 4.350 0.001 0.000 0.214 104 E C 0.575 177.111 176.600 -0.107 0.000 0.979 104 E CA 0.214 56.597 56.400 -0.028 0.000 1.002 104 E CB 0.480 30.204 29.700 0.040 0.000 1.048 104 E HN 0.718 nan 8.360 nan 0.000 0.488 105 N N -0.014 118.663 118.700 -0.039 0.000 2.445 105 N HA 0.040 4.781 4.740 0.001 0.000 0.204 105 N C 0.294 175.804 175.510 0.000 0.000 1.098 105 N CA -0.233 52.801 53.050 -0.027 0.000 0.859 105 N CB 0.680 39.167 38.487 0.001 0.000 1.249 105 N HN -0.026 nan 8.380 nan 0.000 0.462 106 C N 5.364 124.681 119.300 0.027 0.000 2.031 106 C HA -0.012 4.448 4.460 0.001 0.000 0.424 106 C C -1.137 173.933 174.990 0.133 0.000 1.497 106 C CA -1.106 57.956 59.018 0.074 0.000 1.458 106 C CB -0.283 27.507 27.740 0.083 0.000 2.692 106 C HN 0.370 nan 8.230 nan 0.000 0.619 107 P HA -0.046 nan 4.420 nan 0.000 0.269 107 P C -0.131 177.323 177.300 0.256 0.000 1.376 107 P CA 1.028 64.242 63.100 0.191 0.000 0.775 107 P CB -0.271 31.519 31.700 0.150 0.000 1.345 108 Y N -0.265 120.052 120.300 0.028 0.000 2.584 108 Y HA 0.133 4.683 4.550 0.001 0.000 0.254 108 Y C 1.946 177.886 175.900 0.066 0.000 1.177 108 Y CA -0.125 58.007 58.100 0.052 0.000 1.216 108 Y CB 0.022 38.526 38.460 0.072 0.000 1.172 108 Y HN 0.095 nan 8.280 nan 0.000 0.529 109 S N -1.706 114.103 115.700 0.181 0.000 2.559 109 S HA 0.257 4.727 4.470 0.001 0.000 0.226 109 S C 0.338 174.988 174.600 0.084 0.000 1.000 109 S CA -0.183 58.104 58.200 0.145 0.000 0.948 109 S CB -0.290 62.978 63.200 0.114 0.000 0.870 109 S HN 0.205 nan 8.310 nan 0.000 0.497 110 I N 3.833 124.436 120.570 0.054 0.000 2.278 110 I HA 0.207 4.377 4.170 0.001 0.000 0.300 110 I C -0.290 175.870 176.117 0.072 0.000 1.174 110 I CA -0.187 61.145 61.300 0.053 0.000 1.347 110 I CB -0.006 38.012 38.000 0.030 0.000 1.473 110 I HN 0.161 nan 8.210 nan 0.000 0.595 111 L N 5.287 126.554 121.223 0.073 0.000 2.418 111 L HA 0.375 4.716 4.340 0.001 0.000 0.265 111 L C 0.650 177.540 176.870 0.033 0.000 1.143 111 L CA -0.353 54.505 54.840 0.030 0.000 0.809 111 L CB 0.632 42.686 42.059 -0.007 0.000 1.124 111 L HN 0.515 nan 8.230 nan 0.000 0.456 112 E N 3.115 123.285 120.200 -0.051 0.000 2.256 112 E HA 0.328 4.678 4.350 0.001 0.000 0.243 112 E C -0.908 175.557 176.600 -0.224 0.000 0.925 112 E CA -0.448 55.834 56.400 -0.196 0.000 0.748 112 E CB 0.792 30.405 29.700 -0.144 0.000 1.206 112 E HN 0.487 nan 8.360 nan 0.000 0.428 113 I N 3.162 123.603 120.570 -0.216 0.000 2.416 113 I HA 0.108 4.279 4.170 0.001 0.000 0.288 113 I C 0.512 176.519 176.117 -0.183 0.000 1.051 113 I CA 0.259 61.473 61.300 -0.143 0.000 1.375 113 I CB 1.384 39.343 38.000 -0.069 0.000 1.407 113 I HN 0.332 nan 8.210 nan 0.000 0.516 114 T N 4.135 118.615 114.554 -0.124 0.000 2.909 114 T HA 0.273 4.623 4.350 0.001 0.000 0.299 114 T C -0.665 173.977 174.700 -0.096 0.000 1.073 114 T CA -0.521 61.495 62.100 -0.140 0.000 0.999 114 T CB 1.789 70.558 68.868 -0.166 0.000 1.098 114 T HN 0.526 nan 8.240 nan 0.000 0.477 115 S N 2.292 117.931 115.700 -0.103 0.000 2.489 115 S HA 0.362 4.833 4.470 0.001 0.000 0.277 115 S C 1.383 175.920 174.600 -0.105 0.000 1.230 115 S CA -0.198 57.947 58.200 -0.091 0.000 1.053 115 S CB 0.349 63.498 63.200 -0.086 0.000 0.955 115 S HN 0.882 nan 8.310 nan 0.000 0.488 116 V N 2.094 121.947 119.914 -0.101 0.000 3.125 116 V HA 0.437 4.558 4.120 0.001 0.000 0.249 116 V C 0.240 176.273 176.094 -0.101 0.000 1.113 116 V CA 0.795 63.034 62.300 -0.100 0.000 1.106 116 V CB -1.103 30.696 31.823 -0.041 0.000 0.768 116 V HN 0.933 nan 8.190 nan 0.000 0.468 117 E N -0.487 119.634 120.200 -0.131 0.000 2.388 117 E HA 0.393 4.744 4.350 0.001 0.000 0.281 117 E C -1.006 175.506 176.600 -0.148 0.000 1.046 117 E CA -1.115 55.202 56.400 -0.139 0.000 0.825 117 E CB 1.064 30.660 29.700 -0.173 0.000 1.243 117 E HN 0.124 nan 8.360 nan 0.000 0.438 118 I N 2.286 122.788 120.570 -0.113 0.000 3.192 118 I HA -0.106 4.065 4.170 0.001 0.000 0.314 118 I C 1.414 177.459 176.117 -0.120 0.000 1.243 118 I CA 2.362 63.603 61.300 -0.098 0.000 1.404 118 I CB -0.620 37.337 38.000 -0.072 0.000 1.374 118 I HN 1.024 nan 8.210 nan 0.000 0.522 119 G N 4.045 112.782 108.800 -0.106 0.000 2.179 119 G HA2 -0.227 3.734 3.960 0.001 0.000 0.260 119 G HA3 -0.227 3.734 3.960 0.001 0.000 0.260 119 G C 0.035 174.853 174.900 -0.137 0.000 0.977 119 G CA 0.046 45.084 45.100 -0.104 0.000 0.641 119 G HN 0.497 nan 8.290 nan 0.000 0.533 120 V N 1.008 120.811 119.914 -0.185 0.000 2.604 120 V HA 0.806 4.926 4.120 0.001 0.000 0.305 120 V C 0.596 176.621 176.094 -0.115 0.000 1.043 120 V CA -0.241 61.926 62.300 -0.221 0.000 0.888 120 V CB 1.736 33.265 31.823 -0.490 0.000 0.995 120 V HN 1.165 nan 8.190 nan 0.000 0.429 121 V N 1.302 121.199 119.914 -0.028 0.000 3.158 121 V HA 1.061 5.181 4.120 0.001 0.000 0.311 121 V C -0.296 175.852 176.094 0.090 0.000 1.181 121 V CA -0.961 61.355 62.300 0.026 0.000 1.054 121 V CB 2.167 34.038 31.823 0.080 0.000 1.085 121 V HN 1.204 nan 8.190 nan 0.000 0.446 122 A N 1.237 124.114 122.820 0.094 0.000 2.363 122 A HA 0.778 5.098 4.320 0.001 0.000 0.296 122 A C -0.731 176.943 177.584 0.150 0.000 1.237 122 A CA -0.535 51.630 52.037 0.212 0.000 0.773 122 A CB 1.002 20.102 19.000 0.167 0.000 1.153 122 A HN 1.274 nan 8.150 nan 0.000 0.473 123 V N 2.783 122.763 119.914 0.110 0.000 2.406 123 V HA 0.393 4.513 4.120 0.001 0.000 0.272 123 V C 0.334 176.427 176.094 -0.001 0.000 1.043 123 V CA -0.250 62.039 62.300 -0.018 0.000 0.915 123 V CB 1.106 32.834 31.823 -0.159 0.000 0.988 123 V HN 0.829 nan 8.190 nan 0.000 0.466 124 K N 3.618 123.951 120.400 -0.112 0.000 2.345 124 K HA 0.712 5.032 4.320 0.001 0.000 0.255 124 K C -0.184 176.322 176.600 -0.157 0.000 0.934 124 K CA -0.701 55.428 56.287 -0.263 0.000 0.801 124 K CB 1.697 33.867 32.500 -0.551 0.000 1.137 124 K HN 0.772 nan 8.250 nan 0.000 0.424 125 A N 6.270 129.023 122.820 -0.111 0.000 2.655 125 A HA 0.081 4.402 4.320 0.001 0.000 0.297 125 A C 1.307 178.812 177.584 -0.132 0.000 1.461 125 A CA -0.339 51.660 52.037 -0.063 0.000 1.146 125 A CB -0.459 18.552 19.000 0.017 0.000 1.108 125 A HN 0.897 nan 8.150 nan 0.000 0.550 126 I N 1.523 122.039 120.570 -0.089 0.000 2.367 126 I HA -0.262 3.909 4.170 0.001 0.000 0.256 126 I C 1.419 177.447 176.117 -0.148 0.000 1.132 126 I CA 1.660 62.916 61.300 -0.072 0.000 1.397 126 I CB -0.566 37.467 38.000 0.055 0.000 1.074 126 I HN 0.624 nan 8.210 nan 0.000 0.435 127 N N -0.343 118.210 118.700 -0.244 0.000 2.436 127 N HA -0.008 4.733 4.740 0.001 0.000 0.178 127 N C 1.550 176.810 175.510 -0.417 0.000 1.026 127 N CA 1.145 53.993 53.050 -0.338 0.000 0.880 127 N CB -0.060 38.164 38.487 -0.439 0.000 1.061 127 N HN 0.327 nan 8.380 nan 0.000 0.434 128 S N 0.844 116.240 115.700 -0.507 0.000 2.743 128 S HA 0.093 4.563 4.470 0.001 0.000 0.230 128 S C 0.488 174.761 174.600 -0.545 0.000 0.950 128 S CA -0.409 57.525 58.200 -0.443 0.000 0.976 128 S CB -0.513 62.561 63.200 -0.209 0.000 0.779 128 S HN 0.088 nan 8.310 nan 0.000 0.487 129 N N 1.230 119.704 118.700 -0.377 0.000 2.696 129 N HA -0.195 4.545 4.740 0.001 0.000 0.254 129 N C -1.414 173.909 175.510 -0.311 0.000 0.988 129 N CA 0.919 53.774 53.050 -0.325 0.000 0.775 129 N CB -1.172 37.157 38.487 -0.264 0.000 0.933 129 N HN 0.741 nan 8.380 nan 0.000 0.539 130 Y N -0.394 119.843 120.300 -0.104 0.000 2.393 130 Y HA 0.300 4.850 4.550 0.001 0.000 0.341 130 Y C 0.069 175.915 175.900 -0.089 0.000 0.988 130 Y CA -1.130 56.958 58.100 -0.019 0.000 1.078 130 Y CB 1.085 39.566 38.460 0.035 0.000 1.203 130 Y HN -0.053 nan 8.280 nan 0.000 0.453 131 Y N 3.170 123.603 120.300 0.223 0.000 2.313 131 Y HA 0.222 4.773 4.550 0.001 0.000 0.332 131 Y C -0.094 175.812 175.900 0.010 0.000 1.071 131 Y CA -0.711 57.459 58.100 0.117 0.000 1.169 131 Y CB 0.943 39.507 38.460 0.174 0.000 1.192 131 Y HN 0.431 nan 8.280 nan 0.000 0.487 132 L N 4.061 125.344 121.223 0.101 0.000 2.513 132 L HA 0.470 4.811 4.340 0.001 0.000 0.272 132 L C -0.201 176.615 176.870 -0.090 0.000 1.187 132 L CA 0.393 55.216 54.840 -0.029 0.000 0.895 132 L CB -0.547 41.467 42.059 -0.074 0.000 1.147 132 L HN 0.704 nan 8.230 nan 0.000 0.483 133 A N 6.044 128.695 122.820 -0.281 0.000 2.594 133 A HA 0.796 5.116 4.320 0.001 0.000 0.291 133 A C -1.193 176.132 177.584 -0.432 0.000 1.105 133 A CA -0.634 51.143 52.037 -0.433 0.000 0.694 133 A CB 1.413 19.973 19.000 -0.734 0.000 1.291 133 A HN 0.820 nan 8.150 nan 0.000 0.410 134 M N 2.092 121.584 119.600 -0.180 0.000 2.204 134 M HA 0.454 4.935 4.480 0.001 0.000 0.293 134 M C -1.064 175.513 176.300 0.463 0.000 0.994 134 M CA -0.524 54.849 55.300 0.122 0.000 0.925 134 M CB 1.369 34.046 32.600 0.129 0.000 1.577 134 M HN 0.869 nan 8.290 nan 0.000 0.439 135 N N 3.917 122.955 118.700 0.563 0.000 2.503 135 N HA 0.348 5.088 4.740 0.001 0.000 0.267 135 N C 0.789 176.327 175.510 0.046 0.000 1.214 135 N CA 0.214 53.491 53.050 0.378 0.000 0.959 135 N CB 0.663 39.228 38.487 0.131 0.000 1.142 135 N HN 0.766 nan 8.380 nan 0.000 0.455 136 K N 0.473 120.469 120.400 -0.673 0.000 2.242 136 K HA -0.263 4.058 4.320 0.001 0.000 0.206 136 K C 2.252 178.686 176.600 -0.277 0.000 1.045 136 K CA 2.602 58.315 56.287 -0.956 0.000 0.930 136 K CB -1.800 29.961 32.500 -1.231 0.000 0.726 136 K HN 0.864 nan 8.250 nan 0.000 0.462 137 K N -1.087 119.207 120.400 -0.176 0.000 2.002 137 K HA 0.197 4.517 4.320 0.001 0.000 0.209 137 K C 2.097 178.683 176.600 -0.024 0.000 1.048 137 K CA 2.018 58.254 56.287 -0.085 0.000 0.930 137 K CB -0.853 31.602 32.500 -0.076 0.000 0.714 137 K HN 1.748 nan 8.250 nan 0.000 0.438 138 G N -0.861 107.957 108.800 0.030 0.000 2.165 138 G HA2 -0.025 3.935 3.960 0.001 0.000 0.144 138 G HA3 -0.025 3.935 3.960 0.001 0.000 0.144 138 G C -0.239 174.700 174.900 0.064 0.000 1.049 138 G CA 0.160 45.292 45.100 0.053 0.000 0.741 138 G HN 0.532 nan 8.290 nan 0.000 0.493 139 K N 1.045 121.504 120.400 0.099 0.000 2.292 139 K HA 0.664 4.984 4.320 0.001 0.000 0.257 139 K C 0.407 177.119 176.600 0.186 0.000 0.940 139 K CA -0.837 55.514 56.287 0.107 0.000 0.811 139 K CB 1.141 33.684 32.500 0.070 0.000 1.120 139 K HN 0.141 nan 8.250 nan 0.000 0.428 140 L N 4.635 125.936 121.223 0.131 0.000 2.467 140 L HA 0.164 4.505 4.340 0.001 0.000 0.270 140 L C -0.340 176.646 176.870 0.192 0.000 1.205 140 L CA 0.092 54.996 54.840 0.107 0.000 0.828 140 L CB 0.046 42.139 42.059 0.057 0.000 1.101 140 L HN 0.746 nan 8.230 nan 0.000 0.479 141 Y N -0.070 120.231 120.300 0.001 0.000 2.717 141 Y HA 0.580 5.130 4.550 0.001 0.000 0.345 141 Y C -0.810 175.066 175.900 -0.040 0.000 1.187 141 Y CA -1.372 56.705 58.100 -0.037 0.000 1.128 141 Y CB 0.980 39.420 38.460 -0.034 0.000 1.360 141 Y HN 0.472 nan 8.280 nan 0.000 0.467 142 G N 1.727 110.518 108.800 -0.015 0.000 2.605 142 G HA2 0.527 4.488 3.960 0.001 0.000 0.304 142 G HA3 0.527 4.488 3.960 0.001 0.000 0.304 142 G C -1.196 173.706 174.900 0.003 0.000 1.333 142 G CA -0.513 44.520 45.100 -0.112 0.000 0.973 142 G HN 1.096 nan 8.290 nan 0.000 0.507 143 S N 0.868 116.703 115.700 0.225 0.000 2.554 143 S HA 0.612 5.083 4.470 0.001 0.000 0.278 143 S C 1.386 176.288 174.600 0.504 0.000 1.242 143 S CA 0.201 58.623 58.200 0.371 0.000 1.051 143 S CB 1.838 65.264 63.200 0.376 0.000 0.986 143 S HN 0.915 nan 8.310 nan 0.000 0.502 144 K N 0.912 121.611 120.400 0.499 0.000 2.148 144 K HA 0.243 4.564 4.320 0.001 0.000 0.204 144 K C 1.091 177.916 176.600 0.376 0.000 1.050 144 K CA 1.590 58.121 56.287 0.407 0.000 0.942 144 K CB -1.615 31.041 32.500 0.260 0.000 0.724 144 K HN 1.140 nan 8.250 nan 0.000 0.446 145 E N -0.127 120.249 120.200 0.293 0.000 2.249 145 E HA 0.582 4.932 4.350 0.001 0.000 0.280 145 E C -0.585 176.104 176.600 0.149 0.000 1.016 145 E CA -1.082 55.448 56.400 0.217 0.000 0.830 145 E CB 0.486 30.273 29.700 0.145 0.000 1.081 145 E HN 0.473 nan 8.360 nan 0.000 0.395 146 F N 3.500 123.349 119.950 -0.170 0.000 2.467 146 F HA 0.386 4.914 4.527 0.001 0.000 0.362 146 F C 0.367 176.050 175.800 -0.195 0.000 1.090 146 F CA -0.329 57.389 58.000 -0.470 0.000 1.202 146 F CB 0.539 39.087 39.000 -0.752 0.000 1.113 146 F HN 0.719 nan 8.300 nan 0.000 0.541 147 N N 2.539 120.751 118.700 -0.813 0.000 3.229 147 N HA 0.305 5.045 4.740 0.001 0.000 0.315 147 N C -0.450 174.627 175.510 -0.722 0.000 1.520 147 N CA -0.877 51.840 53.050 -0.554 0.000 0.769 147 N CB 0.338 38.729 38.487 -0.161 0.000 1.766 147 N HN 0.367 nan 8.380 nan 0.000 0.618 148 N N -0.697 117.803 118.700 -0.335 0.000 2.571 148 N HA -0.032 4.708 4.740 0.001 0.000 0.189 148 N C -0.506 174.843 175.510 -0.269 0.000 1.154 148 N CA 0.630 53.507 53.050 -0.288 0.000 0.907 148 N CB -0.177 38.209 38.487 -0.168 0.000 0.977 148 N HN 0.544 nan 8.380 nan 0.000 0.449 149 D N -0.830 119.501 120.400 -0.116 0.000 2.339 149 D HA 0.099 4.739 4.640 0.001 0.000 0.217 149 D C 1.096 177.299 176.300 -0.162 0.000 1.050 149 D CA 0.180 54.194 54.000 0.023 0.000 0.856 149 D CB 0.133 41.133 40.800 0.333 0.000 0.922 149 D HN 0.236 nan 8.370 nan 0.000 0.518 150 C N 0.337 119.465 119.300 -0.285 0.000 2.791 150 C HA 0.183 4.643 4.460 0.001 0.000 0.288 150 C C 0.880 175.836 174.990 -0.057 0.000 1.271 150 C CA -0.606 58.287 59.018 -0.208 0.000 1.726 150 C CB -0.252 27.276 27.740 -0.354 0.000 2.145 150 C HN 0.076 nan 8.230 nan 0.000 0.572 151 K N 2.250 122.582 120.400 -0.113 0.000 2.382 151 K HA 0.368 4.689 4.320 0.001 0.000 0.286 151 K C -0.760 175.865 176.600 0.043 0.000 1.062 151 K CA 0.602 56.908 56.287 0.031 0.000 1.000 151 K CB 0.193 32.735 32.500 0.071 0.000 0.954 151 K HN 0.423 nan 8.250 nan 0.000 0.470 152 L N 2.968 124.232 121.223 0.068 0.000 2.334 152 L HA 0.359 4.699 4.340 0.001 0.000 0.276 152 L C 0.085 176.999 176.870 0.073 0.000 1.014 152 L CA -0.817 54.084 54.840 0.102 0.000 0.815 152 L CB 1.593 43.763 42.059 0.184 0.000 1.268 152 L HN 0.449 nan 8.230 nan 0.000 0.428 153 K N 3.412 123.851 120.400 0.066 0.000 2.268 153 K HA 0.179 4.500 4.320 0.001 0.000 0.276 153 K C -0.409 176.169 176.600 -0.037 0.000 1.080 153 K CA -0.351 55.940 56.287 0.007 0.000 0.910 153 K CB 0.707 33.241 32.500 0.057 0.000 1.163 153 K HN 0.523 nan 8.250 nan 0.000 0.465 154 E N 4.393 124.534 120.200 -0.099 0.000 2.259 154 E HA 0.164 4.514 4.350 0.001 0.000 0.281 154 E C -1.002 175.480 176.600 -0.197 0.000 1.027 154 E CA -0.441 55.786 56.400 -0.289 0.000 0.838 154 E CB 0.875 30.447 29.700 -0.213 0.000 1.066 154 E HN 0.413 nan 8.360 nan 0.000 0.401 155 R N 3.423 123.786 120.500 -0.228 0.000 2.698 155 R HA 0.448 4.788 4.340 0.001 0.000 0.275 155 R C -1.156 175.077 176.300 -0.112 0.000 1.001 155 R CA -0.505 55.526 56.100 -0.114 0.000 0.896 155 R CB 1.409 31.683 30.300 -0.044 0.000 1.218 155 R HN 0.513 nan 8.270 nan 0.000 0.462 156 I N 3.551 124.080 120.570 -0.067 0.000 2.297 156 I HA 0.245 4.415 4.170 0.001 0.000 0.291 156 I C 0.255 176.342 176.117 -0.049 0.000 1.033 156 I CA -0.623 60.649 61.300 -0.047 0.000 1.253 156 I CB 1.210 39.196 38.000 -0.023 0.000 1.396 156 I HN 0.389 nan 8.210 nan 0.000 0.476 157 E N 5.204 125.357 120.200 -0.078 0.000 2.369 157 E HA 0.076 4.427 4.350 0.001 0.000 0.255 157 E C 0.453 177.027 176.600 -0.043 0.000 1.172 157 E CA -0.170 56.171 56.400 -0.097 0.000 0.932 157 E CB 0.640 30.194 29.700 -0.243 0.000 1.040 157 E HN 0.493 nan 8.360 nan 0.000 0.454 158 E N 0.597 120.783 120.200 -0.024 0.000 2.533 158 E HA -0.122 4.228 4.350 0.001 0.000 0.201 158 E C 0.293 176.915 176.600 0.037 0.000 1.097 158 E CA 0.207 56.611 56.400 0.008 0.000 0.887 158 E CB -0.117 29.590 29.700 0.013 0.000 0.855 158 E HN 0.284 nan 8.360 nan 0.000 0.540 159 N N -1.135 117.600 118.700 0.058 0.000 2.416 159 N HA 0.107 4.847 4.740 0.001 0.000 0.267 159 N C 0.847 176.433 175.510 0.126 0.000 1.294 159 N CA 0.211 53.349 53.050 0.147 0.000 0.891 159 N CB 0.637 39.289 38.487 0.276 0.000 1.238 159 N HN 0.050 nan 8.380 nan 0.000 0.508 160 G N -0.735 108.078 108.800 0.022 0.000 2.270 160 G HA2 -0.361 3.600 3.960 0.001 0.000 0.268 160 G HA3 -0.361 3.600 3.960 0.001 0.000 0.268 160 G C -0.338 174.489 174.900 -0.122 0.000 0.982 160 G CA 0.732 45.791 45.100 -0.068 0.000 0.628 160 G HN 0.458 nan 8.290 nan 0.000 0.544 161 Y N 0.669 120.988 120.300 0.032 0.000 2.354 161 Y HA 0.607 5.157 4.550 0.001 0.000 0.322 161 Y C 0.841 176.728 175.900 -0.022 0.000 1.253 161 Y CA -0.742 57.391 58.100 0.055 0.000 1.272 161 Y CB 0.813 39.322 38.460 0.082 0.000 1.255 161 Y HN 0.075 nan 8.280 nan 0.000 0.500 162 N N -0.078 118.786 118.700 0.274 0.000 2.472 162 N HA 0.460 5.200 4.740 0.001 0.000 0.289 162 N C -1.000 174.599 175.510 0.149 0.000 1.156 162 N CA -0.545 52.573 53.050 0.113 0.000 0.940 162 N CB 1.477 40.035 38.487 0.118 0.000 1.200 162 N HN 0.621 nan 8.380 nan 0.000 0.511 163 T N -1.652 112.860 114.554 -0.070 0.000 2.886 163 T HA 0.520 4.871 4.350 0.001 0.000 0.292 163 T C -1.176 173.437 174.700 -0.143 0.000 1.012 163 T CA -0.606 61.538 62.100 0.074 0.000 0.982 163 T CB 0.509 69.398 68.868 0.035 0.000 1.018 163 T HN 0.261 nan 8.240 nan 0.000 0.451 164 Y N 1.469 121.909 120.300 0.233 0.000 2.464 164 Y HA 0.632 5.183 4.550 0.001 0.000 0.326 164 Y C 0.512 176.514 175.900 0.169 0.000 0.969 164 Y CA -0.811 57.365 58.100 0.127 0.000 1.270 164 Y CB 1.235 39.678 38.460 -0.028 0.000 1.103 164 Y HN 1.096 nan 8.280 nan 0.000 0.491 165 A N 1.927 124.851 122.820 0.174 0.000 2.295 165 A HA 0.573 4.894 4.320 0.001 0.000 0.318 165 A C 0.096 177.659 177.584 -0.036 0.000 1.134 165 A CA -0.745 51.247 52.037 -0.074 0.000 0.827 165 A CB 0.875 19.702 19.000 -0.289 0.000 1.136 165 A HN 0.564 nan 8.150 nan 0.000 0.493 166 S N 0.542 116.180 115.700 -0.103 0.000 2.516 166 S HA 0.145 4.616 4.470 0.001 0.000 0.282 166 S C 0.646 175.194 174.600 -0.087 0.000 1.286 166 S CA -0.261 57.883 58.200 -0.094 0.000 1.066 166 S CB -0.253 62.884 63.200 -0.105 0.000 0.884 166 S HN 0.803 nan 8.310 nan 0.000 0.491 167 F N 5.534 125.332 119.950 -0.254 0.000 2.325 167 F HA 0.073 4.600 4.527 0.001 0.000 0.299 167 F C 1.409 177.006 175.800 -0.338 0.000 1.090 167 F CA 1.435 59.290 58.000 -0.242 0.000 1.392 167 F CB -0.480 38.399 39.000 -0.203 0.000 1.053 167 F HN 0.714 nan 8.300 nan 0.000 0.521 168 N N -1.640 116.612 118.700 -0.748 0.000 2.433 168 N HA 0.005 4.746 4.740 0.001 0.000 0.213 168 N C -0.375 174.797 175.510 -0.563 0.000 1.032 168 N CA 0.058 52.459 53.050 -1.082 0.000 1.047 168 N CB -0.269 36.907 38.487 -2.185 0.000 1.293 168 N HN 0.066 nan 8.380 nan 0.000 0.524 169 W N 2.720 123.961 121.300 -0.098 0.000 2.264 169 W HA 0.131 4.791 4.660 0.001 0.000 0.331 169 W C 0.419 176.905 176.519 -0.057 0.000 1.364 169 W CA -0.834 56.474 57.345 -0.061 0.000 1.253 169 W CB 0.386 29.829 29.460 -0.028 0.000 1.215 169 W HN 0.180 nan 8.180 nan 0.000 0.561 170 Q N 1.047 120.982 119.800 0.225 0.000 3.146 170 Q HA 0.478 4.818 4.340 0.001 0.000 0.318 170 Q C -0.976 175.145 176.000 0.201 0.000 0.992 170 Q CA -1.179 54.702 55.803 0.129 0.000 0.809 170 Q CB 2.754 31.528 28.738 0.059 0.000 1.490 170 Q HN 0.579 nan 8.270 nan 0.000 0.493 171 H N 0.314 119.403 119.070 0.033 0.000 3.120 171 H HA 0.064 4.621 4.556 0.001 0.000 0.314 171 H C -0.759 174.582 175.328 0.022 0.000 1.151 171 H CA -0.138 55.926 56.048 0.027 0.000 1.404 171 H CB 0.951 30.731 29.762 0.030 0.000 2.031 171 H HN 0.786 nan 8.280 nan 0.000 0.513 172 N N 2.282 120.607 118.700 -0.625 0.000 2.661 172 N HA -0.232 4.508 4.740 0.001 0.000 0.249 172 N C 1.253 176.690 175.510 -0.122 0.000 1.142 172 N CA 2.573 55.376 53.050 -0.411 0.000 0.727 172 N CB -1.110 37.127 38.487 -0.417 0.000 1.099 172 N HN 1.172 nan 8.380 nan 0.000 0.558 173 G N -2.648 106.111 108.800 -0.069 0.000 2.417 173 G HA2 -0.354 3.607 3.960 0.001 0.000 0.233 173 G HA3 -0.354 3.607 3.960 0.001 0.000 0.233 173 G C 0.511 175.427 174.900 0.026 0.000 1.103 173 G CA 1.596 46.688 45.100 -0.014 0.000 0.647 173 G HN 0.964 nan 8.290 nan 0.000 0.512 174 R N 0.708 121.244 120.500 0.060 0.000 2.840 174 R HA 0.723 5.063 4.340 0.001 0.000 0.282 174 R C 0.641 176.985 176.300 0.074 0.000 1.133 174 R CA 1.039 57.194 56.100 0.092 0.000 1.208 174 R CB -0.229 30.154 30.300 0.137 0.000 1.160 174 R HN 0.750 nan 8.270 nan 0.000 0.576 175 Q N -0.202 119.624 119.800 0.044 0.000 2.248 175 Q HA 0.540 4.880 4.340 0.001 0.000 0.263 175 Q C -0.531 175.357 176.000 -0.187 0.000 1.007 175 Q CA -0.573 55.160 55.803 -0.116 0.000 0.877 175 Q CB 2.007 30.577 28.738 -0.281 0.000 1.315 175 Q HN 0.628 nan 8.270 nan 0.000 0.454 176 M N 1.796 121.248 119.600 -0.248 0.000 2.238 176 M HA 0.408 4.889 4.480 0.001 0.000 0.350 176 M C -1.360 174.736 176.300 -0.339 0.000 1.138 176 M CA -0.465 54.745 55.300 -0.149 0.000 1.040 176 M CB 0.837 33.430 32.600 -0.012 0.000 1.639 176 M HN 0.505 nan 8.290 nan 0.000 0.451 177 Y N 0.606 120.963 120.300 0.096 0.000 2.446 177 Y HA 0.481 5.031 4.550 0.001 0.000 0.338 177 Y C 0.099 176.080 175.900 0.134 0.000 1.055 177 Y CA -1.060 57.114 58.100 0.123 0.000 1.101 177 Y CB 1.295 39.842 38.460 0.145 0.000 1.221 177 Y HN 0.314 nan 8.280 nan 0.000 0.460 178 V N 2.701 122.793 119.914 0.296 0.000 2.585 178 V HA 0.539 4.660 4.120 0.001 0.000 0.296 178 V C 0.135 176.437 176.094 0.346 0.000 1.035 178 V CA 0.130 62.552 62.300 0.203 0.000 1.084 178 V CB 0.085 31.942 31.823 0.058 0.000 0.953 178 V HN 0.852 nan 8.190 nan 0.000 0.483 179 A N 5.652 128.656 122.820 0.307 0.000 2.604 179 A HA 0.824 5.145 4.320 0.001 0.000 0.295 179 A C -1.394 176.325 177.584 0.226 0.000 1.067 179 A CA -0.613 51.640 52.037 0.360 0.000 0.683 179 A CB 1.333 20.468 19.000 0.226 0.000 1.281 179 A HN 0.658 nan 8.150 nan 0.000 0.407 180 L N 2.597 123.913 121.223 0.155 0.000 2.342 180 L HA 0.466 4.807 4.340 0.001 0.000 0.271 180 L C 0.512 177.346 176.870 -0.061 0.000 1.008 180 L CA -1.087 53.760 54.840 0.012 0.000 0.818 180 L CB 1.921 43.961 42.059 -0.032 0.000 1.296 180 L HN 1.014 nan 8.230 nan 0.000 0.427 181 N N 1.177 119.825 118.700 -0.086 0.000 2.547 181 N HA 0.127 4.868 4.740 0.001 0.000 0.301 181 N C 1.040 176.520 175.510 -0.049 0.000 1.328 181 N CA 0.177 53.187 53.050 -0.067 0.000 0.932 181 N CB 0.026 38.481 38.487 -0.053 0.000 1.104 181 N HN 0.595 nan 8.380 nan 0.000 0.548 182 G N -0.809 107.984 108.800 -0.013 0.000 2.442 182 G HA2 -0.214 3.746 3.960 0.001 0.000 0.219 182 G HA3 -0.214 3.746 3.960 0.001 0.000 0.219 182 G C 0.007 174.990 174.900 0.138 0.000 1.141 182 G CA 1.152 46.283 45.100 0.051 0.000 0.763 182 G HN 0.723 nan 8.290 nan 0.000 0.554 183 K N -0.329 120.079 120.400 0.012 0.000 2.606 183 K HA 0.568 4.889 4.320 0.001 0.000 0.196 183 K C 0.673 177.031 176.600 -0.404 0.000 1.048 183 K CA -0.723 55.555 56.287 -0.014 0.000 1.017 183 K CB 0.626 33.156 32.500 0.049 0.000 1.413 183 K HN 0.177 nan 8.250 nan 0.000 0.568 184 G N 0.935 108.967 108.800 -1.280 0.000 2.429 184 G HA2 -0.326 3.635 3.960 0.001 0.000 0.314 184 G HA3 -0.326 3.635 3.960 0.001 0.000 0.314 184 G C 0.296 174.951 174.900 -0.409 0.000 0.957 184 G CA 0.645 45.063 45.100 -1.136 0.000 0.806 184 G HN 0.918 nan 8.290 nan 0.000 0.511 185 A N 0.796 123.459 122.820 -0.261 0.000 2.320 185 A HA 0.684 5.005 4.320 0.001 0.000 0.287 185 A C -1.372 176.170 177.584 -0.070 0.000 1.181 185 A CA -1.450 50.514 52.037 -0.121 0.000 0.831 185 A CB 0.939 19.891 19.000 -0.080 0.000 1.102 185 A HN 0.211 nan 8.150 nan 0.000 0.513 186 P HA 0.084 nan 4.420 nan 0.000 0.265 186 P C -0.160 177.150 177.300 0.017 0.000 1.222 186 P CA 0.089 63.197 63.100 0.014 0.000 0.767 186 P CB 0.568 32.283 31.700 0.025 0.000 0.801 187 R N 2.546 123.066 120.500 0.033 0.000 2.726 187 R HA 0.480 4.820 4.340 0.001 0.000 0.272 187 R C 0.667 176.988 176.300 0.036 0.000 1.097 187 R CA -0.116 56.002 56.100 0.029 0.000 1.198 187 R CB 0.335 30.661 30.300 0.042 0.000 1.114 187 R HN 0.444 nan 8.270 nan 0.000 0.550 188 R N 0.822 121.334 120.500 0.020 0.000 2.254 188 R HA 0.249 4.590 4.340 0.001 0.000 0.318 188 R C 1.161 177.469 176.300 0.013 0.000 1.031 188 R CA 0.136 56.242 56.100 0.010 0.000 0.905 188 R CB 0.188 30.479 30.300 -0.015 0.000 1.050 188 R HN 0.951 nan 8.270 nan 0.000 0.456 189 G N 0.594 109.409 108.800 0.025 0.000 2.574 189 G HA2 -0.353 3.608 3.960 0.001 0.000 0.220 189 G HA3 -0.353 3.608 3.960 0.001 0.000 0.220 189 G C 1.852 176.739 174.900 -0.022 0.000 1.173 189 G CA 2.085 47.203 45.100 0.030 0.000 0.772 189 G HN 1.189 nan 8.290 nan 0.000 0.585 190 Q N -0.528 119.194 119.800 -0.130 0.000 2.152 190 Q HA -0.060 4.281 4.340 0.001 0.000 0.206 190 Q C 2.562 178.462 176.000 -0.167 0.000 0.985 190 Q CA 3.142 58.745 55.803 -0.333 0.000 0.863 190 Q CB -1.043 27.335 28.738 -0.600 0.000 0.904 190 Q HN 0.844 nan 8.270 nan 0.000 0.422 191 K N 1.015 121.369 120.400 -0.077 0.000 2.426 191 K HA 0.191 4.511 4.320 0.001 0.000 0.193 191 K C 1.472 178.087 176.600 0.025 0.000 1.028 191 K CA 0.977 57.251 56.287 -0.021 0.000 1.047 191 K CB -0.690 31.798 32.500 -0.021 0.000 0.821 191 K HN 0.887 nan 8.250 nan 0.000 0.513 192 T N -0.859 113.733 114.554 0.064 0.000 2.882 192 T HA 0.645 4.996 4.350 0.001 0.000 0.287 192 T C -0.149 174.656 174.700 0.174 0.000 1.014 192 T CA -0.772 61.401 62.100 0.121 0.000 1.049 192 T CB 1.168 70.158 68.868 0.204 0.000 1.001 192 T HN 0.152 nan 8.240 nan 0.000 0.525 193 R N 0.805 121.380 120.500 0.125 0.000 2.574 193 R HA 0.382 4.722 4.340 0.001 0.000 0.288 193 R C 1.157 177.370 176.300 -0.146 0.000 1.004 193 R CA -0.931 55.222 56.100 0.089 0.000 0.895 193 R CB 1.662 31.976 30.300 0.023 0.000 1.191 193 R HN 0.877 nan 8.270 nan 0.000 0.444 194 R N 1.599 121.887 120.500 -0.354 0.000 2.136 194 R HA -0.221 4.119 4.340 0.001 0.000 0.242 194 R C 0.799 176.916 176.300 -0.304 0.000 1.131 194 R CA 2.213 57.797 56.100 -0.860 0.000 0.937 194 R CB 0.164 30.203 30.300 -0.434 0.000 0.863 194 R HN 0.305 nan 8.270 nan 0.000 0.435 195 K N 0.350 120.669 120.400 -0.135 0.000 2.365 195 K HA -0.079 4.241 4.320 0.001 0.000 0.199 195 K C 0.351 176.860 176.600 -0.152 0.000 1.045 195 K CA 0.478 56.733 56.287 -0.053 0.000 0.962 195 K CB -0.158 32.316 32.500 -0.044 0.000 0.759 195 K HN 0.122 nan 8.250 nan 0.000 0.469 196 N N 0.238 118.808 118.700 -0.216 0.000 2.431 196 N HA -0.043 4.697 4.740 0.001 0.000 0.265 196 N C 0.376 175.524 175.510 -0.603 0.000 1.184 196 N CA 0.540 53.398 53.050 -0.321 0.000 0.943 196 N CB 0.882 39.252 38.487 -0.195 0.000 1.080 196 N HN -0.127 nan 8.380 nan 0.000 0.477 197 T N 1.633 115.667 114.554 -0.867 0.000 2.837 197 T HA -0.247 4.103 4.350 0.001 0.000 0.266 197 T C 1.687 175.893 174.700 -0.822 0.000 1.077 197 T CA 2.088 63.404 62.100 -1.307 0.000 1.133 197 T CB -0.373 67.720 68.868 -1.291 0.000 0.830 197 T HN 0.775 nan 8.240 nan 0.000 0.512 198 S N 0.645 116.063 115.700 -0.469 0.000 2.419 198 S HA 0.047 4.518 4.470 0.001 0.000 0.233 198 S C 1.921 176.413 174.600 -0.181 0.000 1.016 198 S CA 0.883 58.927 58.200 -0.259 0.000 0.974 198 S CB -0.243 62.875 63.200 -0.138 0.000 0.786 198 S HN 0.538 nan 8.310 nan 0.000 0.492 199 A N 0.670 123.411 122.820 -0.131 0.000 2.460 199 A HA 0.394 4.714 4.320 0.001 0.000 0.258 199 A C -0.166 177.673 177.584 0.425 0.000 1.300 199 A CA -0.503 51.664 52.037 0.216 0.000 0.913 199 A CB -0.285 18.827 19.000 0.188 0.000 1.031 199 A HN 0.524 nan 8.150 nan 0.000 0.512 200 H N -1.172 117.807 119.070 -0.153 0.000 2.481 200 H HA 0.684 5.240 4.556 0.001 0.000 0.339 200 H C -1.229 174.017 175.328 -0.136 0.000 1.131 200 H CA -0.959 55.059 56.048 -0.050 0.000 1.301 200 H CB 0.487 30.039 29.762 -0.350 0.000 1.476 200 H HN 0.215 nan 8.280 nan 0.000 0.529 201 F N 1.357 121.577 119.950 0.450 0.000 2.596 201 F HA 0.161 4.688 4.527 0.001 0.000 0.311 201 F C -0.722 175.401 175.800 0.539 0.000 1.116 201 F CA -0.815 57.468 58.000 0.470 0.000 0.957 201 F CB 1.644 40.895 39.000 0.419 0.000 1.250 201 F HN 0.229 nan 8.300 nan 0.000 0.444 202 L N 6.842 128.465 121.223 0.666 0.000 2.270 202 L HA 0.497 4.837 4.340 0.001 0.000 0.286 202 L C -2.404 174.710 176.870 0.407 0.000 1.059 202 L CA -2.721 52.373 54.840 0.425 0.000 0.839 202 L CB 0.523 42.782 42.059 0.332 0.000 1.221 202 L HN 0.262 nan 8.230 nan 0.000 0.431 203 P HA 0.174 nan 4.420 nan 0.000 0.271 203 P C -1.006 176.434 177.300 0.234 0.000 1.216 203 P CA -0.101 63.180 63.100 0.301 0.000 0.771 203 P CB 0.806 32.669 31.700 0.272 0.000 0.864 204 M N 2.355 122.088 119.600 0.223 0.000 2.259 204 M HA 0.245 4.726 4.480 0.001 0.000 0.304 204 M C -0.233 176.117 176.300 0.083 0.000 1.019 204 M CA -1.213 54.179 55.300 0.153 0.000 0.922 204 M CB 2.429 35.148 32.600 0.197 0.000 1.600 204 M HN 0.000 nan 8.290 nan 0.000 0.433 205 V N 3.390 123.314 119.914 0.015 0.000 2.788 205 V HA 0.108 4.228 4.120 0.001 0.000 0.307 205 V C 0.029 176.009 176.094 -0.190 0.000 1.069 205 V CA -0.036 62.199 62.300 -0.108 0.000 1.173 205 V CB 0.651 32.341 31.823 -0.221 0.000 0.925 205 V HN 0.650 nan 8.190 nan 0.000 0.492 206 V N 5.471 125.270 119.914 -0.191 0.000 2.686 206 V HA 0.640 4.761 4.120 0.001 0.000 0.306 206 V C -0.361 175.725 176.094 -0.014 0.000 1.065 206 V CA -0.544 61.712 62.300 -0.072 0.000 0.894 206 V CB 1.739 33.591 31.823 0.049 0.000 1.004 206 V HN 1.196 nan 8.190 nan 0.000 0.424 207 H N 0.000 119.088 119.070 0.030 0.000 2.539 207 H HA 0.000 4.556 4.556 0.001 0.000 0.296 207 H CA 0.000 56.050 56.048 0.004 0.000 1.023 207 H CB 0.000 29.786 29.762 0.039 0.000 1.292 207 H HN 0.000 nan 8.280 nan 0.000 0.496