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 1f15_1_A DATA FIRST_RESID 62 DATA SEQUENCE ERCRPGYTFT SITLKPPKID RGSYYGKRLL LPDSVTEYDK KLVSRLQIRV DATA SEQUENCE NPLPKFDSTV WVTVRKVPAS SDLSVAAISA MFADGASPVL VYQYAASGVQ DATA SEQUENCE ANNKLLYDLS AMRADIGDMR KYAVLVYSKD DALETDELVL HVDIEHQRIP DATA SEQUENCE TSGVLPV 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 62 E HA 0.000 nan 4.350 nan 0.000 0.291 62 E C 0.000 176.617 176.600 0.029 0.000 1.382 62 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 62 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 63 R N 1.231 121.749 120.500 0.030 0.000 2.549 63 R HA 0.046 4.386 4.340 0.000 0.000 0.336 63 R C 0.236 176.585 176.300 0.081 0.000 0.891 63 R CA 0.177 56.307 56.100 0.051 0.000 1.102 63 R CB -0.899 29.419 30.300 0.031 0.000 0.899 63 R HN 0.594 nan 8.270 nan 0.000 0.407 64 C N 2.109 121.497 119.300 0.146 0.000 2.604 64 C HA 0.400 4.860 4.460 0.000 0.000 0.396 64 C C 0.529 175.539 174.990 0.033 0.000 1.282 64 C CA -1.372 57.728 59.018 0.136 0.000 2.292 64 C CB 0.365 28.252 27.740 0.246 0.000 2.633 64 C HN 0.772 nan 8.230 nan 0.000 0.620 65 R N 2.344 122.805 120.500 -0.066 0.000 2.705 65 R HA 0.154 4.494 4.340 0.000 0.000 0.264 65 R C -2.045 174.322 176.300 0.112 0.000 0.988 65 R CA -0.100 55.966 56.100 -0.057 0.000 1.103 65 R CB -0.218 29.884 30.300 -0.329 0.000 0.950 65 R HN 0.649 nan 8.270 nan 0.000 0.427 66 P HA -0.032 nan 4.420 nan 0.000 0.267 66 P C 0.354 177.771 177.300 0.195 0.000 1.205 66 P CA 0.639 63.818 63.100 0.131 0.000 0.765 66 P CB 0.944 32.696 31.700 0.086 0.000 0.828 67 G N 1.711 110.559 108.800 0.079 0.000 2.159 67 G HA2 -0.250 3.710 3.960 0.000 0.000 0.256 67 G HA3 -0.250 3.710 3.960 0.000 0.000 0.256 67 G C -0.407 174.384 174.900 -0.181 0.000 0.977 67 G CA -0.025 45.045 45.100 -0.050 0.000 0.652 67 G HN 0.507 nan 8.290 nan 0.000 0.531 68 Y N 0.355 120.604 120.300 -0.084 0.000 2.587 68 Y HA 0.710 5.260 4.550 0.000 0.000 0.337 68 Y C 0.765 176.544 175.900 -0.201 0.000 1.065 68 Y CA 0.090 58.093 58.100 -0.163 0.000 1.126 68 Y CB 2.482 40.822 38.460 -0.200 0.000 1.279 68 Y HN 0.456 nan 8.280 nan 0.000 0.489 69 T N -1.711 112.735 114.554 -0.181 0.000 2.957 69 T HA 0.508 4.858 4.350 0.000 0.000 0.336 69 T C -1.184 173.279 174.700 -0.396 0.000 1.462 69 T CA -0.997 60.995 62.100 -0.179 0.000 1.073 69 T CB 0.814 69.620 68.868 -0.103 0.000 1.319 69 T HN 0.226 nan 8.240 nan 0.000 0.485 70 F N 1.027 120.879 119.950 -0.163 0.000 2.406 70 F HA 0.606 5.133 4.527 0.000 0.000 0.327 70 F C 1.297 177.031 175.800 -0.110 0.000 1.153 70 F CA 0.035 57.949 58.000 -0.144 0.000 1.218 70 F CB 1.254 40.214 39.000 -0.066 0.000 1.215 70 F HN 0.600 nan 8.300 nan 0.000 0.570 71 T N 1.299 115.944 114.554 0.151 0.000 2.937 71 T HA 0.329 4.679 4.350 0.000 0.000 0.297 71 T C -0.960 173.851 174.700 0.185 0.000 0.991 71 T CA -0.687 61.524 62.100 0.185 0.000 0.990 71 T CB 1.092 70.150 68.868 0.317 0.000 0.991 71 T HN 0.444 nan 8.240 nan 0.000 0.440 72 S N 3.344 119.135 115.700 0.153 0.000 2.437 72 S HA 0.562 5.032 4.470 0.000 0.000 0.305 72 S C 0.066 174.751 174.600 0.142 0.000 1.109 72 S CA -0.662 57.629 58.200 0.153 0.000 1.099 72 S CB 0.488 63.773 63.200 0.141 0.000 1.004 72 S HN 0.550 nan 8.310 nan 0.000 0.475 73 I N 2.852 123.500 120.570 0.130 0.000 2.365 73 I HA 0.242 4.412 4.170 0.000 0.000 0.291 73 I C 0.260 176.423 176.117 0.076 0.000 1.004 73 I CA -0.153 61.203 61.300 0.094 0.000 1.311 73 I CB 1.289 39.337 38.000 0.079 0.000 1.401 73 I HN 0.387 nan 8.210 nan 0.000 0.491 74 T N 7.436 122.006 114.554 0.027 0.000 2.771 74 T HA 0.498 4.848 4.350 0.000 0.000 0.281 74 T C -0.626 174.009 174.700 -0.108 0.000 0.982 74 T CA -0.352 61.671 62.100 -0.128 0.000 0.978 74 T CB 1.164 69.968 68.868 -0.107 0.000 0.930 74 T HN 0.251 nan 8.240 nan 0.000 0.447 75 L N 3.938 125.074 121.223 -0.144 0.000 2.341 75 L HA 0.566 4.906 4.340 0.000 0.000 0.278 75 L C -0.672 176.158 176.870 -0.067 0.000 1.005 75 L CA -0.385 54.432 54.840 -0.038 0.000 0.818 75 L CB 1.179 43.273 42.059 0.059 0.000 1.259 75 L HN 0.391 nan 8.230 nan 0.000 0.418 76 K N 7.281 127.659 120.400 -0.036 0.000 2.347 76 K HA 0.410 4.730 4.320 0.000 0.000 0.262 76 K C -2.412 174.150 176.600 -0.064 0.000 1.052 76 K CA -1.619 54.638 56.287 -0.051 0.000 0.946 76 K CB 0.990 33.465 32.500 -0.042 0.000 1.220 76 K HN 0.513 nan 8.250 nan 0.000 0.450 77 P HA 0.093 nan 4.420 nan 0.000 0.270 77 P C -2.359 174.747 177.300 -0.322 0.000 1.223 77 P CA -0.825 62.101 63.100 -0.290 0.000 0.785 77 P CB 0.114 31.687 31.700 -0.211 0.000 0.923 78 P HA 0.235 nan 4.420 nan 0.000 0.302 78 P C -0.261 176.893 177.300 -0.242 0.000 1.307 78 P CA -0.481 62.430 63.100 -0.314 0.000 0.754 78 P CB 0.680 32.170 31.700 -0.349 0.000 1.298 79 K N -0.368 119.944 120.400 -0.147 0.000 2.276 79 K HA 0.379 4.699 4.320 0.000 0.000 0.259 79 K C -0.543 175.994 176.600 -0.105 0.000 1.001 79 K CA 0.050 56.273 56.287 -0.106 0.000 0.927 79 K CB -0.158 32.301 32.500 -0.068 0.000 0.969 79 K HN 0.339 nan 8.250 nan 0.000 0.490 80 I N 3.181 123.697 120.570 -0.089 0.000 2.571 80 I HA 0.127 4.297 4.170 0.000 0.000 0.286 80 I C -0.826 175.239 176.117 -0.086 0.000 1.134 80 I CA -0.944 60.315 61.300 -0.069 0.000 1.052 80 I CB 1.920 39.876 38.000 -0.073 0.000 1.237 80 I HN 0.682 nan 8.210 nan 0.000 0.435 81 D N 5.029 125.392 120.400 -0.062 0.000 2.360 81 D HA 0.099 4.739 4.640 0.000 0.000 0.242 81 D C 0.491 176.715 176.300 -0.126 0.000 1.184 81 D CA -0.343 53.612 54.000 -0.075 0.000 0.930 81 D CB 1.087 41.864 40.800 -0.039 0.000 1.161 81 D HN 0.355 nan 8.370 nan 0.000 0.447 82 R N 0.443 120.864 120.500 -0.132 0.000 2.523 82 R HA -0.035 4.305 4.340 0.000 0.000 0.281 82 R C 0.764 176.941 176.300 -0.205 0.000 0.969 82 R CA 0.873 56.865 56.100 -0.180 0.000 1.093 82 R CB -0.293 29.931 30.300 -0.126 0.000 0.917 82 R HN 0.736 nan 8.270 nan 0.000 0.408 83 G N 2.868 111.443 108.800 -0.376 0.000 2.296 83 G HA2 -0.320 3.640 3.960 0.000 0.000 0.282 83 G HA3 -0.320 3.640 3.960 0.000 0.000 0.282 83 G C 0.120 174.920 174.900 -0.168 0.000 1.014 83 G CA 0.948 45.834 45.100 -0.355 0.000 0.812 83 G HN 0.742 nan 8.290 nan 0.000 0.508 84 S N -1.608 113.958 115.700 -0.223 0.000 2.745 84 S HA 0.918 5.388 4.470 0.000 0.000 0.292 84 S C -0.366 174.259 174.600 0.041 0.000 1.127 84 S CA -0.585 57.652 58.200 0.062 0.000 1.007 84 S CB 1.057 64.286 63.200 0.049 0.000 1.165 84 S HN 0.414 nan 8.310 nan 0.000 0.544 85 Y N -0.597 119.786 120.300 0.139 0.000 2.638 85 Y HA 0.639 5.189 4.550 0.000 0.000 0.339 85 Y C -1.120 174.950 175.900 0.282 0.000 1.084 85 Y CA -0.838 57.402 58.100 0.234 0.000 1.068 85 Y CB 1.476 40.100 38.460 0.273 0.000 1.294 85 Y HN 0.720 nan 8.280 nan 0.000 0.480 86 Y N -0.243 120.266 120.300 0.349 0.000 2.521 86 Y HA 0.716 5.266 4.550 0.000 0.000 0.332 86 Y C -0.667 175.367 175.900 0.225 0.000 1.121 86 Y CA -0.796 57.437 58.100 0.222 0.000 1.037 86 Y CB 1.783 40.333 38.460 0.150 0.000 1.330 86 Y HN 0.752 nan 8.280 nan 0.000 0.452 87 G N 3.622 112.056 108.800 -0.610 0.000 3.140 87 G HA2 0.740 4.700 3.960 0.000 0.000 0.271 87 G HA3 0.740 4.700 3.960 0.000 0.000 0.271 87 G C -1.787 172.647 174.900 -0.776 0.000 1.370 87 G CA -1.002 43.826 45.100 -0.453 0.000 1.014 87 G HN 0.474 nan 8.290 nan 0.000 0.541 88 K N -0.179 120.029 120.400 -0.320 0.000 2.707 88 K HA 0.112 4.432 4.320 0.000 0.000 0.275 88 K C -1.203 175.363 176.600 -0.056 0.000 1.060 88 K CA -0.550 55.623 56.287 -0.190 0.000 0.969 88 K CB 1.784 34.223 32.500 -0.101 0.000 1.379 88 K HN 0.664 nan 8.250 nan 0.000 0.409 89 R N 2.950 123.434 120.500 -0.026 0.000 2.539 89 R HA 0.392 4.732 4.340 0.000 0.000 0.275 89 R C 0.195 176.517 176.300 0.037 0.000 1.077 89 R CA -0.435 55.673 56.100 0.012 0.000 1.097 89 R CB 0.575 30.879 30.300 0.007 0.000 1.018 89 R HN 0.422 nan 8.270 nan 0.000 0.483 90 L N 5.385 126.645 121.223 0.062 0.000 2.380 90 L HA 0.208 4.548 4.340 0.000 0.000 0.273 90 L C -0.708 176.195 176.870 0.054 0.000 1.138 90 L CA -0.402 54.476 54.840 0.063 0.000 0.832 90 L CB 0.343 42.445 42.059 0.071 0.000 1.124 90 L HN 0.431 nan 8.230 nan 0.000 0.454 91 L N 3.596 124.848 121.223 0.048 0.000 2.529 91 L HA 0.492 4.832 4.340 0.000 0.000 0.260 91 L C -0.359 176.535 176.870 0.040 0.000 0.997 91 L CA -0.281 54.583 54.840 0.040 0.000 0.885 91 L CB 0.578 42.658 42.059 0.034 0.000 1.185 91 L HN 0.378 nan 8.230 nan 0.000 0.442 92 L N 3.096 124.341 121.223 0.037 0.000 2.472 92 L HA 0.453 4.793 4.340 0.000 0.000 0.260 92 L C -1.537 175.352 176.870 0.030 0.000 1.209 92 L CA -1.514 53.348 54.840 0.037 0.000 0.817 92 L CB 0.393 42.466 42.059 0.023 0.000 1.106 92 L HN 0.414 nan 8.230 nan 0.000 0.479 93 P HA 0.010 nan 4.420 nan 0.000 0.269 93 P C -0.524 176.790 177.300 0.023 0.000 1.209 93 P CA -0.300 62.818 63.100 0.029 0.000 0.776 93 P CB 0.680 32.399 31.700 0.033 0.000 0.876 94 D N 0.995 121.411 120.400 0.026 0.000 2.133 94 D HA -0.153 4.487 4.640 0.000 0.000 0.195 94 D C 1.927 178.251 176.300 0.040 0.000 0.997 94 D CA 1.796 55.815 54.000 0.031 0.000 0.840 94 D CB -0.818 40.000 40.800 0.030 0.000 0.947 94 D HN 0.413 nan 8.370 nan 0.000 0.452 95 S N 0.179 115.896 115.700 0.028 0.000 2.407 95 S HA -0.158 4.312 4.470 0.000 0.000 0.235 95 S C 2.227 176.824 174.600 -0.004 0.000 1.036 95 S CA 1.112 59.322 58.200 0.016 0.000 1.013 95 S CB -0.584 62.616 63.200 -0.000 0.000 0.820 95 S HN 0.151 nan 8.310 nan 0.000 0.476 96 V N 2.328 122.238 119.914 -0.008 0.000 2.403 96 V HA -0.077 4.043 4.120 0.000 0.000 0.239 96 V C 3.045 179.129 176.094 -0.016 0.000 1.041 96 V CA 1.766 64.035 62.300 -0.052 0.000 1.051 96 V CB -1.408 30.376 31.823 -0.065 0.000 0.704 96 V HN 0.747 nan 8.190 nan 0.000 0.472 97 T N -1.074 113.482 114.554 0.003 0.000 2.897 97 T HA -0.290 4.060 4.350 0.000 0.000 0.271 97 T C 1.658 176.388 174.700 0.050 0.000 1.084 97 T CA 1.953 64.061 62.100 0.014 0.000 1.123 97 T CB -0.482 68.394 68.868 0.014 0.000 0.865 97 T HN 0.639 nan 8.240 nan 0.000 0.496 98 E N 0.023 120.284 120.200 0.102 0.000 2.118 98 E HA -0.181 4.169 4.350 0.000 0.000 0.195 98 E C 0.294 176.972 176.600 0.130 0.000 0.992 98 E CA 0.935 57.415 56.400 0.134 0.000 0.804 98 E CB -0.169 29.665 29.700 0.223 0.000 0.741 98 E HN 0.719 nan 8.360 nan 0.000 0.458 99 Y N 2.032 122.299 120.300 -0.055 0.000 2.882 99 Y HA 0.037 4.587 4.550 0.000 0.000 0.361 99 Y C 0.944 176.803 175.900 -0.068 0.000 1.058 99 Y CA -0.171 57.893 58.100 -0.059 0.000 1.575 99 Y CB -0.256 38.163 38.460 -0.068 0.000 1.383 99 Y HN 0.194 nan 8.280 nan 0.000 0.515 100 D N -0.212 120.207 120.400 0.031 0.000 2.315 100 D HA -0.282 4.358 4.640 0.000 0.000 0.198 100 D C 1.211 177.509 176.300 -0.003 0.000 1.010 100 D CA 1.413 55.414 54.000 0.002 0.000 0.911 100 D CB 0.282 41.076 40.800 -0.010 0.000 0.897 100 D HN 0.125 nan 8.370 nan 0.000 0.455 101 K N 0.118 120.516 120.400 -0.004 0.000 2.487 101 K HA 0.101 4.421 4.320 0.000 0.000 0.192 101 K C 0.404 177.009 176.600 0.009 0.000 1.027 101 K CA 0.061 56.346 56.287 -0.002 0.000 1.054 101 K CB 0.118 32.609 32.500 -0.015 0.000 0.824 101 K HN 0.124 nan 8.250 nan 0.000 0.510 102 K N 1.110 121.518 120.400 0.013 0.000 2.350 102 K HA 0.114 4.434 4.320 0.000 0.000 0.279 102 K C 0.091 176.696 176.600 0.007 0.000 1.027 102 K CA -0.192 56.094 56.287 -0.001 0.000 0.969 102 K CB 0.522 33.005 32.500 -0.028 0.000 0.954 102 K HN 0.074 nan 8.250 nan 0.000 0.474 103 L N 2.850 124.094 121.223 0.036 0.000 2.462 103 L HA 0.079 4.419 4.340 0.000 0.000 0.272 103 L C 0.385 177.373 176.870 0.197 0.000 1.166 103 L CA -0.402 54.502 54.840 0.106 0.000 0.880 103 L CB 0.301 42.448 42.059 0.147 0.000 1.142 103 L HN 0.134 nan 8.230 nan 0.000 0.473 104 V N 3.157 123.155 119.914 0.139 0.000 2.539 104 V HA 0.269 4.389 4.120 0.000 0.000 0.292 104 V C 0.460 176.592 176.094 0.063 0.000 1.045 104 V CA 0.221 62.592 62.300 0.119 0.000 0.945 104 V CB 1.760 33.605 31.823 0.036 0.000 0.993 104 V HN 0.981 nan 8.190 nan 0.000 0.464 105 S N 4.234 119.926 115.700 -0.013 0.000 3.541 105 S HA 0.434 4.904 4.470 0.000 0.000 0.180 105 S C 0.567 175.111 174.600 -0.092 0.000 0.887 105 S CA -0.455 57.679 58.200 -0.110 0.000 1.264 105 S CB 0.450 63.464 63.200 -0.310 0.000 0.873 105 S HN 0.787 nan 8.310 nan 0.000 0.809 106 R N 1.116 121.550 120.500 -0.110 0.000 2.546 106 R HA 0.662 5.002 4.340 0.000 0.000 0.266 106 R C -1.097 175.230 176.300 0.046 0.000 1.086 106 R CA -0.593 55.507 56.100 -0.001 0.000 1.160 106 R CB 0.105 30.437 30.300 0.053 0.000 1.138 106 R HN 0.536 nan 8.270 nan 0.000 0.567 107 L N -2.022 119.273 121.223 0.120 0.000 2.565 107 L HA 0.412 4.752 4.340 0.000 0.000 0.261 107 L C -1.168 175.803 176.870 0.168 0.000 0.932 107 L CA -0.860 54.068 54.840 0.147 0.000 0.878 107 L CB 2.219 44.293 42.059 0.026 0.000 1.333 107 L HN 0.908 nan 8.230 nan 0.000 0.409 108 Q N 3.402 123.296 119.800 0.157 0.000 2.458 108 Q HA 0.849 5.189 4.340 0.000 0.000 0.282 108 Q C -0.911 175.137 176.000 0.079 0.000 1.106 108 Q CA -1.167 54.693 55.803 0.096 0.000 0.814 108 Q CB 2.924 31.689 28.738 0.046 0.000 1.425 108 Q HN 0.750 nan 8.270 nan 0.000 0.437 109 I N -1.560 119.046 120.570 0.059 0.000 2.822 109 I HA 0.682 4.853 4.170 0.000 0.000 0.312 109 I C -0.795 175.340 176.117 0.030 0.000 1.011 109 I CA -1.227 60.110 61.300 0.062 0.000 1.105 109 I CB 1.423 39.462 38.000 0.064 0.000 1.291 109 I HN 0.778 nan 8.210 nan 0.000 0.474 110 R N 2.203 122.726 120.500 0.038 0.000 2.515 110 R HA 0.628 4.968 4.340 0.000 0.000 0.278 110 R C -1.568 174.728 176.300 -0.006 0.000 1.107 110 R CA -0.702 55.395 56.100 -0.005 0.000 0.945 110 R CB 2.639 32.918 30.300 -0.035 0.000 1.219 110 R HN 0.500 nan 8.270 nan 0.000 0.434 111 V N 3.104 122.932 119.914 -0.143 0.000 2.435 111 V HA 0.393 4.513 4.120 0.000 0.000 0.290 111 V C -0.521 175.353 176.094 -0.366 0.000 1.030 111 V CA -0.785 61.327 62.300 -0.314 0.000 0.881 111 V CB 1.752 33.165 31.823 -0.684 0.000 0.983 111 V HN 0.645 nan 8.190 nan 0.000 0.445 112 N N 5.605 124.160 118.700 -0.242 0.000 2.442 112 N HA 0.438 5.178 4.740 0.000 0.000 0.274 112 N C -2.845 172.554 175.510 -0.185 0.000 1.002 112 N CA -1.417 51.530 53.050 -0.171 0.000 0.910 112 N CB 2.578 41.053 38.487 -0.020 0.000 1.244 112 N HN 0.376 nan 8.380 nan 0.000 0.492 113 P HA 0.202 nan 4.420 nan 0.000 0.281 113 P C -0.325 176.993 177.300 0.029 0.000 1.252 113 P CA -0.217 62.812 63.100 -0.118 0.000 0.778 113 P CB 1.228 32.819 31.700 -0.181 0.000 0.895 114 L N 5.787 127.072 121.223 0.104 0.000 2.421 114 L HA 0.401 4.741 4.340 0.000 0.000 0.263 114 L C -1.920 175.022 176.870 0.120 0.000 1.122 114 L CA -2.495 52.397 54.840 0.087 0.000 0.804 114 L CB 0.490 42.594 42.059 0.075 0.000 1.150 114 L HN 0.209 nan 8.230 nan 0.000 0.457 115 P HA 0.014 nan 4.420 nan 0.000 0.265 115 P C -0.282 177.074 177.300 0.093 0.000 1.193 115 P CA -0.007 63.144 63.100 0.086 0.000 0.765 115 P CB 0.419 32.152 31.700 0.054 0.000 0.823 116 K N 1.017 121.480 120.400 0.105 0.000 3.477 116 K HA -0.182 4.138 4.320 0.000 0.000 0.270 116 K C -0.487 176.162 176.600 0.081 0.000 1.295 116 K CA -0.114 56.215 56.287 0.070 0.000 0.941 116 K CB -2.377 30.144 32.500 0.036 0.000 1.419 116 K HN 0.315 nan 8.250 nan 0.000 0.509 117 F N 3.317 123.284 119.950 0.028 0.000 2.607 117 F HA 0.257 4.784 4.527 0.000 0.000 0.374 117 F C 0.197 176.010 175.800 0.022 0.000 1.104 117 F CA 1.201 59.225 58.000 0.039 0.000 1.296 117 F CB 0.773 39.828 39.000 0.091 0.000 1.085 117 F HN 0.249 nan 8.300 nan 0.000 0.584 118 D N 3.796 123.679 120.400 -0.862 0.000 3.250 118 D HA 0.268 4.908 4.640 0.000 0.000 0.252 118 D C -1.457 174.435 176.300 -0.681 0.000 1.342 118 D CA -0.100 53.519 54.000 -0.635 0.000 0.807 118 D CB 0.389 41.036 40.800 -0.256 0.000 1.449 118 D HN 0.531 nan 8.370 nan 0.000 0.610 119 S N -0.837 114.246 115.700 -1.029 0.000 2.790 119 S HA 0.689 5.159 4.470 0.000 0.000 0.292 119 S C -0.987 173.478 174.600 -0.225 0.000 1.197 119 S CA -0.838 57.064 58.200 -0.496 0.000 0.851 119 S CB 1.836 64.802 63.200 -0.389 0.000 1.217 119 S HN 0.010 nan 8.310 nan 0.000 0.526 120 T N 1.534 116.050 114.554 -0.063 0.000 3.141 120 T HA 0.464 4.814 4.350 0.000 0.000 0.377 120 T C -0.527 174.288 174.700 0.192 0.000 1.258 120 T CA -0.299 61.846 62.100 0.076 0.000 1.263 120 T CB 0.552 69.458 68.868 0.064 0.000 1.066 120 T HN 0.348 nan 8.240 nan 0.000 0.546 121 V N 2.352 122.427 119.914 0.269 0.000 2.834 121 V HA 0.471 4.591 4.120 0.000 0.000 0.301 121 V C -0.622 175.708 176.094 0.393 0.000 1.066 121 V CA -0.464 62.015 62.300 0.298 0.000 1.052 121 V CB 1.112 33.116 31.823 0.302 0.000 1.021 121 V HN 0.745 nan 8.190 nan 0.000 0.480 122 W N 2.093 123.491 121.300 0.163 0.000 2.739 122 W HA 0.730 5.390 4.660 0.000 0.000 0.331 122 W C -0.847 175.899 176.519 0.379 0.000 1.049 122 W CA -0.505 56.980 57.345 0.233 0.000 1.234 122 W CB 1.881 31.415 29.460 0.123 0.000 1.404 122 W HN 0.324 nan 8.180 nan 0.000 0.477 123 V N 2.631 122.841 119.914 0.493 0.000 3.007 123 V HA 0.889 5.009 4.120 0.000 0.000 0.311 123 V C -0.283 175.987 176.094 0.294 0.000 1.120 123 V CA -0.863 61.687 62.300 0.416 0.000 0.980 123 V CB 1.879 33.846 31.823 0.240 0.000 1.033 123 V HN 0.561 nan 8.190 nan 0.000 0.429 124 T N 0.490 115.150 114.554 0.177 0.000 2.711 124 T HA 0.678 5.029 4.350 0.000 0.000 0.302 124 T C -1.401 173.347 174.700 0.080 0.000 1.373 124 T CA -0.654 61.485 62.100 0.065 0.000 1.000 124 T CB 1.974 70.794 68.868 -0.080 0.000 1.483 124 T HN 0.476 nan 8.240 nan 0.000 0.499 125 V N 1.130 121.122 119.914 0.130 0.000 2.686 125 V HA 0.738 4.858 4.120 0.000 0.000 0.306 125 V C -0.734 175.577 176.094 0.361 0.000 1.065 125 V CA -0.698 61.735 62.300 0.220 0.000 0.894 125 V CB 1.934 33.898 31.823 0.235 0.000 1.004 125 V HN 0.674 nan 8.190 nan 0.000 0.424 126 R N 2.410 123.092 120.500 0.304 0.000 2.740 126 R HA 0.438 4.778 4.340 0.000 0.000 0.273 126 R C -0.889 175.519 176.300 0.181 0.000 0.998 126 R CA -0.978 55.298 56.100 0.293 0.000 0.900 126 R CB 2.617 32.972 30.300 0.091 0.000 1.223 126 R HN 0.543 nan 8.270 nan 0.000 0.466 127 K N 2.005 122.393 120.400 -0.019 0.000 2.167 127 K HA 0.096 4.416 4.320 0.000 0.000 0.275 127 K C -0.348 176.142 176.600 -0.184 0.000 1.103 127 K CA -0.004 56.036 56.287 -0.410 0.000 0.963 127 K CB 0.546 32.765 32.500 -0.468 0.000 1.243 127 K HN 0.193 nan 8.250 nan 0.000 0.407 128 V N 7.268 127.103 119.914 -0.132 0.000 2.387 128 V HA 0.225 4.345 4.120 0.000 0.000 0.260 128 V C -2.104 173.933 176.094 -0.095 0.000 1.054 128 V CA -1.494 60.756 62.300 -0.085 0.000 0.967 128 V CB 0.742 32.532 31.823 -0.055 0.000 1.036 128 V HN 0.639 nan 8.190 nan 0.000 0.481 129 P HA 0.778 nan 4.420 nan 0.000 0.291 129 P C -0.730 176.537 177.300 -0.054 0.000 1.304 129 P CA -0.338 62.716 63.100 -0.076 0.000 0.929 129 P CB 2.289 33.939 31.700 -0.083 0.000 1.317 130 A N -0.309 122.482 122.820 -0.049 0.000 5.131 130 A HA 0.140 4.460 4.320 0.000 0.000 0.111 130 A C 0.282 177.844 177.584 -0.036 0.000 1.258 130 A CA 0.141 52.155 52.037 -0.037 0.000 1.151 130 A CB -2.703 16.278 19.000 -0.032 0.000 0.659 130 A HN 0.951 nan 8.150 nan 0.000 0.567 131 S N -0.983 114.691 115.700 -0.043 0.000 3.339 131 S HA 0.064 4.534 4.470 0.000 0.000 0.320 131 S C 0.524 175.103 174.600 -0.035 0.000 0.870 131 S CA 1.415 59.590 58.200 -0.041 0.000 1.365 131 S CB -2.091 61.089 63.200 -0.034 0.000 1.157 131 S HN 2.372 nan 8.310 nan 0.000 0.516 132 S N 0.842 116.520 115.700 -0.038 0.000 3.926 132 S HA -0.114 4.356 4.470 0.000 0.000 0.478 132 S C 0.333 174.916 174.600 -0.028 0.000 0.830 132 S CA 0.536 58.718 58.200 -0.031 0.000 1.318 132 S CB -1.201 61.985 63.200 -0.024 0.000 0.848 132 S HN 1.112 nan 8.310 nan 0.000 0.628 133 D N 2.385 122.765 120.400 -0.033 0.000 2.587 133 D HA 0.379 5.019 4.640 0.000 0.000 0.233 133 D C 1.013 177.296 176.300 -0.029 0.000 1.213 133 D CA 0.090 54.072 54.000 -0.030 0.000 0.827 133 D CB -0.659 40.121 40.800 -0.034 0.000 1.006 133 D HN 0.813 nan 8.370 nan 0.000 0.490 134 L N -2.558 118.648 121.223 -0.027 0.000 0.631 134 L HA -0.217 4.123 4.340 0.000 0.000 0.356 134 L C -1.010 175.841 176.870 -0.033 0.000 1.053 134 L CA -0.153 54.671 54.840 -0.027 0.000 1.222 134 L CB -1.674 40.374 42.059 -0.018 0.000 0.053 134 L HN -0.011 nan 8.230 nan 0.000 0.105 135 S N -0.369 115.311 115.700 -0.034 0.000 2.293 135 S HA 0.667 5.137 4.470 0.000 0.000 0.154 135 S C 0.113 174.701 174.600 -0.020 0.000 1.602 135 S CA -0.165 58.012 58.200 -0.039 0.000 1.260 135 S CB 0.477 63.633 63.200 -0.074 0.000 1.270 135 S HN 1.341 nan 8.310 nan 0.000 0.416 136 V N -0.386 119.523 119.914 -0.008 0.000 4.263 136 V HA 0.893 5.013 4.120 0.000 0.000 0.280 136 V C 0.875 176.973 176.094 0.008 0.000 1.327 136 V CA -0.645 61.663 62.300 0.014 0.000 0.863 136 V CB 0.198 32.024 31.823 0.006 0.000 1.289 136 V HN 0.479 nan 8.190 nan 0.000 0.450 137 A N -0.628 122.193 122.820 0.001 0.000 2.810 137 A HA 0.705 5.025 4.320 0.000 0.000 0.247 137 A C 1.271 178.774 177.584 -0.134 0.000 1.576 137 A CA 0.606 52.603 52.037 -0.067 0.000 1.294 137 A CB -1.289 17.707 19.000 -0.007 0.000 0.976 137 A HN 1.465 nan 8.150 nan 0.000 0.631 138 A N 0.294 123.049 122.820 -0.107 0.000 2.013 138 A HA 0.171 4.491 4.320 0.000 0.000 0.204 138 A C 1.747 179.262 177.584 -0.115 0.000 1.262 138 A CA 0.699 52.680 52.037 -0.093 0.000 0.800 138 A CB -0.385 18.583 19.000 -0.053 0.000 0.909 138 A HN 0.896 nan 8.150 nan 0.000 0.472 139 I N -0.996 119.515 120.570 -0.099 0.000 2.953 139 I HA -0.140 4.030 4.170 0.000 0.000 0.271 139 I C 2.052 178.122 176.117 -0.078 0.000 1.286 139 I CA 1.565 62.843 61.300 -0.037 0.000 1.449 139 I CB -0.558 37.494 38.000 0.087 0.000 1.086 139 I HN 0.305 nan 8.210 nan 0.000 0.483 140 S N 2.371 117.809 115.700 -0.438 0.000 2.338 140 S HA -0.133 4.337 4.470 0.000 0.000 0.218 140 S C 2.347 176.852 174.600 -0.158 0.000 1.032 140 S CA 1.425 59.218 58.200 -0.679 0.000 0.999 140 S CB -0.414 62.324 63.200 -0.769 0.000 0.905 140 S HN 0.617 nan 8.310 nan 0.000 0.439 141 A N 2.218 124.964 122.820 -0.123 0.000 1.940 141 A HA -0.063 4.257 4.320 0.000 0.000 0.219 141 A C 2.375 179.959 177.584 -0.001 0.000 1.176 141 A CA 1.896 53.904 52.037 -0.049 0.000 0.631 141 A CB -0.857 18.114 19.000 -0.049 0.000 0.814 141 A HN 0.686 nan 8.150 nan 0.000 0.446 142 M N -1.867 117.728 119.600 -0.009 0.000 2.163 142 M HA -0.208 4.272 4.480 0.000 0.000 0.258 142 M C 2.196 178.524 176.300 0.047 0.000 1.071 142 M CA 2.075 57.370 55.300 -0.008 0.000 1.093 142 M CB -0.920 31.649 32.600 -0.052 0.000 1.285 142 M HN 0.442 nan 8.290 nan 0.000 0.420 143 F N 0.602 120.568 119.950 0.027 0.000 2.091 143 F HA -0.261 4.266 4.527 0.000 0.000 0.299 143 F C 2.728 178.537 175.800 0.014 0.000 1.103 143 F CA 1.608 59.647 58.000 0.065 0.000 1.228 143 F CB -0.608 38.455 39.000 0.104 0.000 0.984 143 F HN 0.214 nan 8.300 nan 0.000 0.477 144 A N 0.282 123.207 122.820 0.175 0.000 2.076 144 A HA -0.247 4.073 4.320 0.000 0.000 0.220 144 A C 1.385 179.003 177.584 0.057 0.000 1.160 144 A CA 1.925 53.999 52.037 0.063 0.000 0.653 144 A CB -1.000 18.004 19.000 0.007 0.000 0.801 144 A HN 0.553 nan 8.150 nan 0.000 0.455 145 D N -2.037 118.400 120.400 0.062 0.000 2.328 145 D HA 0.298 4.938 4.640 0.000 0.000 0.226 145 D C 1.125 177.459 176.300 0.056 0.000 1.066 145 D CA 0.560 54.587 54.000 0.045 0.000 0.861 145 D CB -0.856 39.961 40.800 0.027 0.000 0.912 145 D HN 0.549 nan 8.370 nan 0.000 0.521 146 G N -0.000 108.851 108.800 0.085 0.000 2.321 146 G HA2 -0.286 3.674 3.960 0.000 0.000 0.287 146 G HA3 -0.286 3.674 3.960 0.000 0.000 0.287 146 G C 1.076 176.011 174.900 0.058 0.000 1.018 146 G CA 0.604 45.756 45.100 0.087 0.000 0.855 146 G HN 0.684 nan 8.290 nan 0.000 0.507 147 A N -0.599 122.250 122.820 0.049 0.000 1.878 147 A HA 0.522 4.842 4.320 0.000 0.000 0.213 147 A C 1.841 179.442 177.584 0.028 0.000 1.192 147 A CA 1.931 53.990 52.037 0.037 0.000 0.619 147 A CB -0.164 18.857 19.000 0.034 0.000 0.837 147 A HN 1.787 nan 8.150 nan 0.000 0.446 148 S N 0.116 115.824 115.700 0.013 0.000 2.578 148 S HA 0.658 5.128 4.470 0.000 0.000 0.301 148 S C -2.899 171.665 174.600 -0.060 0.000 1.091 148 S CA -1.621 56.552 58.200 -0.044 0.000 1.032 148 S CB 1.472 64.662 63.200 -0.016 0.000 1.064 148 S HN 0.252 nan 8.310 nan 0.000 0.508 149 P HA 0.396 nan 4.420 nan 0.000 0.275 149 P C -0.911 176.360 177.300 -0.048 0.000 1.228 149 P CA -0.429 62.616 63.100 -0.093 0.000 0.786 149 P CB 1.116 32.725 31.700 -0.152 0.000 0.927 150 V N 3.416 123.336 119.914 0.010 0.000 2.914 150 V HA 0.526 4.646 4.120 0.000 0.000 0.314 150 V C -1.107 174.978 176.094 -0.015 0.000 1.084 150 V CA -1.135 61.201 62.300 0.060 0.000 0.963 150 V CB 2.101 34.042 31.823 0.197 0.000 1.025 150 V HN 0.449 nan 8.190 nan 0.000 0.432 151 L N 6.184 127.412 121.223 0.008 0.000 2.307 151 L HA 0.741 5.081 4.340 0.000 0.000 0.284 151 L C -0.887 175.930 176.870 -0.087 0.000 1.023 151 L CA 0.094 54.918 54.840 -0.026 0.000 0.810 151 L CB 1.835 43.909 42.059 0.025 0.000 1.231 151 L HN 0.489 nan 8.230 nan 0.000 0.423 152 V N 6.056 125.855 119.914 -0.192 0.000 2.304 152 V HA 0.258 4.378 4.120 0.000 0.000 0.278 152 V C -0.944 175.091 176.094 -0.098 0.000 1.018 152 V CA -0.484 61.605 62.300 -0.352 0.000 0.814 152 V CB 0.605 32.017 31.823 -0.685 0.000 1.021 152 V HN 0.662 nan 8.190 nan 0.000 0.440 153 Y N 3.644 123.878 120.300 -0.111 0.000 2.350 153 Y HA 0.399 4.949 4.550 0.000 0.000 0.340 153 Y C 0.918 176.816 175.900 -0.004 0.000 1.006 153 Y CA 0.379 58.446 58.100 -0.054 0.000 1.166 153 Y CB 1.425 39.863 38.460 -0.036 0.000 1.168 153 Y HN 0.702 nan 8.280 nan 0.000 0.502 154 Q N 3.058 122.534 119.800 -0.540 0.000 2.046 154 Q HA 0.070 4.410 4.340 0.000 0.000 0.226 154 Q C -0.272 175.171 176.000 -0.927 0.000 0.755 154 Q CA 0.174 55.630 55.803 -0.579 0.000 0.924 154 Q CB 0.333 28.678 28.738 -0.654 0.000 1.188 154 Q HN 0.885 nan 8.270 nan 0.000 0.450 155 Y N -0.812 119.170 120.300 -0.530 0.000 2.439 155 Y HA 0.428 4.978 4.550 0.000 0.000 0.281 155 Y C 1.668 177.400 175.900 -0.281 0.000 1.145 155 Y CA 0.727 58.637 58.100 -0.318 0.000 1.252 155 Y CB 0.490 38.821 38.460 -0.215 0.000 1.271 155 Y HN 0.141 nan 8.280 nan 0.000 0.516 156 A N 0.206 122.884 122.820 -0.236 0.000 3.829 156 A HA -0.228 4.092 4.320 0.000 0.000 0.264 156 A C 0.956 178.555 177.584 0.026 0.000 0.998 156 A CA 0.539 52.542 52.037 -0.057 0.000 1.270 156 A CB -2.304 16.655 19.000 -0.068 0.000 1.063 156 A HN 0.760 nan 8.150 nan 0.000 0.879 157 A N 0.754 123.599 122.820 0.042 0.000 2.450 157 A HA 0.561 4.881 4.320 0.000 0.000 0.255 157 A C 0.709 178.301 177.584 0.013 0.000 1.096 157 A CA 0.786 52.839 52.037 0.028 0.000 0.778 157 A CB -0.022 18.987 19.000 0.014 0.000 1.031 157 A HN 1.427 nan 8.150 nan 0.000 0.494 158 S N 1.511 117.217 115.700 0.010 0.000 2.571 158 S HA 0.368 4.838 4.470 0.000 0.000 0.297 158 S C 1.480 176.076 174.600 -0.007 0.000 1.234 158 S CA 1.118 59.321 58.200 0.005 0.000 1.120 158 S CB -0.122 63.079 63.200 0.002 0.000 0.923 158 S HN 2.133 nan 8.310 nan 0.000 0.504 159 G N 2.246 111.044 108.800 -0.004 0.000 2.176 159 G HA2 -0.282 3.678 3.960 0.000 0.000 0.253 159 G HA3 -0.282 3.678 3.960 0.000 0.000 0.253 159 G C 0.745 175.625 174.900 -0.033 0.000 0.979 159 G CA 0.222 45.312 45.100 -0.015 0.000 0.641 159 G HN 0.588 nan 8.290 nan 0.000 0.530 160 V N 0.686 120.572 119.914 -0.047 0.000 2.239 160 V HA 0.021 4.141 4.120 0.000 0.000 0.242 160 V C 1.623 177.653 176.094 -0.108 0.000 1.038 160 V CA 2.397 64.634 62.300 -0.105 0.000 1.002 160 V CB -0.223 31.502 31.823 -0.164 0.000 0.641 160 V HN 0.615 nan 8.190 nan 0.000 0.449 161 Q N 0.664 120.434 119.800 -0.049 0.000 2.423 161 Q HA 0.354 4.694 4.340 0.000 0.000 0.235 161 Q C 0.881 176.889 176.000 0.015 0.000 1.100 161 Q CA 0.120 55.935 55.803 0.021 0.000 0.908 161 Q CB 0.926 29.747 28.738 0.138 0.000 1.312 161 Q HN 0.496 nan 8.270 nan 0.000 0.497 162 A N 4.653 127.469 122.820 -0.006 0.000 2.309 162 A HA -0.122 4.198 4.320 0.000 0.000 0.210 162 A C 0.001 177.596 177.584 0.019 0.000 1.216 162 A CA 0.706 52.742 52.037 -0.001 0.000 0.731 162 A CB -0.400 18.591 19.000 -0.015 0.000 0.762 162 A HN 0.793 nan 8.150 nan 0.000 0.497 163 N N 0.019 118.748 118.700 0.048 0.000 2.258 163 N HA 0.332 5.072 4.740 0.000 0.000 0.299 163 N C -0.770 174.826 175.510 0.143 0.000 1.047 163 N CA -0.244 52.846 53.050 0.067 0.000 0.814 163 N CB 1.363 39.877 38.487 0.044 0.000 1.413 163 N HN 0.598 nan 8.380 nan 0.000 0.478 164 N N 0.096 118.843 118.700 0.077 0.000 2.330 164 N HA 0.118 4.858 4.740 0.000 0.000 0.249 164 N C -1.107 174.395 175.510 -0.013 0.000 1.413 164 N CA -0.336 52.732 53.050 0.031 0.000 0.817 164 N CB 0.881 39.361 38.487 -0.013 0.000 1.362 164 N HN 0.212 nan 8.380 nan 0.000 0.499 165 K N 0.804 121.203 120.400 -0.001 0.000 2.512 165 K HA 0.574 4.894 4.320 0.000 0.000 0.263 165 K C -1.418 175.179 176.600 -0.006 0.000 0.966 165 K CA -0.699 55.579 56.287 -0.016 0.000 0.851 165 K CB 2.653 35.135 32.500 -0.030 0.000 1.395 165 K HN -0.070 nan 8.250 nan 0.000 0.440 166 L N 0.605 121.824 121.223 -0.006 0.000 2.966 166 L HA 0.459 4.799 4.340 0.000 0.000 0.290 166 L C -1.528 175.342 176.870 -0.001 0.000 0.933 166 L CA -0.583 54.251 54.840 -0.009 0.000 1.053 166 L CB 1.367 43.418 42.059 -0.013 0.000 1.631 166 L HN 0.539 nan 8.230 nan 0.000 0.350 167 L N -1.120 120.092 121.223 -0.018 0.000 2.441 167 L HA 0.594 4.934 4.340 0.000 0.000 0.240 167 L C -1.719 175.135 176.870 -0.028 0.000 1.145 167 L CA -0.470 54.374 54.840 0.008 0.000 1.025 167 L CB 2.326 44.395 42.059 0.016 0.000 1.585 167 L HN 0.714 nan 8.230 nan 0.000 0.410 168 Y N -0.578 119.727 120.300 0.010 0.000 2.739 168 Y HA 0.096 4.646 4.550 0.000 0.000 0.377 168 Y C -1.362 174.535 175.900 -0.005 0.000 1.209 168 Y CA -0.885 57.216 58.100 0.002 0.000 1.448 168 Y CB 1.024 39.468 38.460 -0.027 0.000 1.428 168 Y HN 0.484 nan 8.280 nan 0.000 0.530 169 D N 3.100 123.621 120.400 0.202 0.000 2.668 169 D HA 0.284 4.924 4.640 0.000 0.000 0.247 169 D C -0.158 176.171 176.300 0.048 0.000 1.268 169 D CA -0.197 53.850 54.000 0.078 0.000 0.842 169 D CB 0.436 41.262 40.800 0.043 0.000 1.399 169 D HN 0.560 nan 8.370 nan 0.000 0.530 170 L N 0.916 122.148 121.223 0.016 0.000 2.633 170 L HA -0.028 4.312 4.340 0.000 0.000 0.235 170 L C 2.277 179.151 176.870 0.006 0.000 1.163 170 L CA 0.263 55.108 54.840 0.009 0.000 0.859 170 L CB -0.639 41.408 42.059 -0.021 0.000 0.973 170 L HN 0.237 nan 8.230 nan 0.000 0.451 171 S N 1.911 117.602 115.700 -0.014 0.000 2.412 171 S HA -0.373 4.097 4.470 0.000 0.000 0.246 171 S C 1.958 176.560 174.600 0.002 0.000 1.073 171 S CA 2.201 60.385 58.200 -0.027 0.000 1.186 171 S CB -0.172 62.991 63.200 -0.062 0.000 1.084 171 S HN 0.584 nan 8.310 nan 0.000 0.434 172 A N 1.220 124.044 122.820 0.007 0.000 2.235 172 A HA 0.278 4.598 4.320 0.000 0.000 0.208 172 A C 1.608 179.205 177.584 0.022 0.000 1.172 172 A CA 0.901 52.947 52.037 0.015 0.000 0.786 172 A CB -0.403 18.605 19.000 0.013 0.000 0.804 172 A HN 0.770 nan 8.150 nan 0.000 0.479 173 M N -0.573 119.042 119.600 0.025 0.000 2.673 173 M HA 0.276 4.756 4.480 0.000 0.000 0.334 173 M C -0.387 175.930 176.300 0.028 0.000 1.211 173 M CA -0.441 54.876 55.300 0.027 0.000 0.962 173 M CB -0.611 32.009 32.600 0.033 0.000 1.343 173 M HN 0.299 nan 8.290 nan 0.000 0.511 174 R N 1.625 122.143 120.500 0.030 0.000 2.339 174 R HA -0.075 4.265 4.340 0.000 0.000 0.240 174 R C -0.258 176.063 176.300 0.036 0.000 0.843 174 R CA 0.741 56.863 56.100 0.037 0.000 0.685 174 R CB -1.736 28.585 30.300 0.035 0.000 1.778 174 R HN 0.586 nan 8.270 nan 0.000 0.540 175 A N 2.032 124.876 122.820 0.040 0.000 2.294 175 A HA 0.582 4.902 4.320 0.000 0.000 0.330 175 A C -0.016 177.594 177.584 0.044 0.000 1.133 175 A CA -0.620 51.441 52.037 0.042 0.000 0.836 175 A CB 1.071 20.099 19.000 0.046 0.000 1.190 175 A HN 0.635 nan 8.150 nan 0.000 0.492 176 D N -0.442 119.980 120.400 0.037 0.000 2.533 176 D HA 0.430 5.070 4.640 0.000 0.000 0.247 176 D C 0.707 177.015 176.300 0.013 0.000 1.056 176 D CA -0.736 53.279 54.000 0.025 0.000 1.054 176 D CB 0.330 41.139 40.800 0.015 0.000 1.400 176 D HN 0.112 nan 8.370 nan 0.000 0.533 177 I N 0.542 121.099 120.570 -0.021 0.000 2.502 177 I HA -0.126 4.044 4.170 0.000 0.000 0.258 177 I C 2.125 178.238 176.117 -0.008 0.000 1.172 177 I CA 1.531 62.803 61.300 -0.046 0.000 1.430 177 I CB -1.643 36.287 38.000 -0.118 0.000 1.086 177 I HN 0.753 nan 8.210 nan 0.000 0.440 178 G N 1.294 110.095 108.800 0.002 0.000 2.403 178 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 178 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 178 G C 1.075 175.990 174.900 0.025 0.000 1.154 178 G CA 0.720 45.825 45.100 0.009 0.000 0.784 178 G HN 0.451 nan 8.290 nan 0.000 0.538 179 D N 0.328 120.754 120.400 0.044 0.000 2.317 179 D HA 0.005 4.645 4.640 0.000 0.000 0.211 179 D C 2.306 178.702 176.300 0.160 0.000 0.966 179 D CA 0.142 54.182 54.000 0.067 0.000 0.876 179 D CB -0.003 40.839 40.800 0.071 0.000 0.927 179 D HN 0.044 nan 8.370 nan 0.000 0.519 180 M N 0.740 120.432 119.600 0.154 0.000 2.106 180 M HA -0.136 4.344 4.480 0.000 0.000 0.259 180 M C 1.796 178.235 176.300 0.231 0.000 1.068 180 M CA 1.490 56.908 55.300 0.196 0.000 1.100 180 M CB -0.868 31.765 32.600 0.054 0.000 1.351 180 M HN 0.041 nan 8.290 nan 0.000 0.404 181 R N -0.406 120.161 120.500 0.111 0.000 2.303 181 R HA -0.162 4.178 4.340 0.000 0.000 0.225 181 R C 1.891 178.220 176.300 0.049 0.000 1.114 181 R CA 0.901 57.043 56.100 0.070 0.000 1.007 181 R CB -0.354 29.966 30.300 0.033 0.000 0.861 181 R HN 0.313 nan 8.270 nan 0.000 0.471 182 K N -0.737 119.684 120.400 0.034 0.000 2.305 182 K HA 0.020 4.340 4.320 0.000 0.000 0.199 182 K C -0.117 176.376 176.600 -0.179 0.000 1.047 182 K CA 0.621 56.840 56.287 -0.113 0.000 0.976 182 K CB 0.200 32.558 32.500 -0.237 0.000 0.765 182 K HN 0.054 nan 8.250 nan 0.000 0.474 183 Y N -0.089 120.187 120.300 -0.041 0.000 2.326 183 Y HA 0.500 5.050 4.550 0.000 0.000 0.324 183 Y C 0.175 176.063 175.900 -0.020 0.000 1.291 183 Y CA -0.906 57.173 58.100 -0.036 0.000 1.348 183 Y CB 1.144 39.572 38.460 -0.052 0.000 1.294 183 Y HN -0.115 nan 8.280 nan 0.000 0.525 184 A N 0.373 123.294 122.820 0.168 0.000 2.549 184 A HA 0.669 4.989 4.320 0.000 0.000 0.297 184 A C -1.623 176.009 177.584 0.079 0.000 1.061 184 A CA -0.745 51.340 52.037 0.081 0.000 0.690 184 A CB 0.803 19.812 19.000 0.015 0.000 1.287 184 A HN 0.443 nan 8.150 nan 0.000 0.402 185 V N 1.976 121.927 119.914 0.060 0.000 2.649 185 V HA 0.459 4.579 4.120 0.000 0.000 0.292 185 V C -0.156 175.979 176.094 0.069 0.000 1.055 185 V CA 0.034 62.383 62.300 0.082 0.000 1.023 185 V CB 0.921 32.809 31.823 0.109 0.000 0.992 185 V HN 0.656 nan 8.190 nan 0.000 0.480 186 L N 4.893 126.179 121.223 0.105 0.000 2.408 186 L HA 0.775 5.115 4.340 0.000 0.000 0.268 186 L C -0.903 176.246 176.870 0.464 0.000 0.986 186 L CA -0.740 54.211 54.840 0.185 0.000 0.820 186 L CB 2.037 44.026 42.059 -0.117 0.000 1.303 186 L HN 0.313 nan 8.230 nan 0.000 0.411 187 V N 1.688 121.987 119.914 0.643 0.000 2.962 187 V HA 0.527 4.647 4.120 0.000 0.000 0.313 187 V C -1.601 174.799 176.094 0.509 0.000 1.099 187 V CA -0.765 61.894 62.300 0.599 0.000 0.971 187 V CB 2.666 34.736 31.823 0.412 0.000 1.028 187 V HN 0.645 nan 8.190 nan 0.000 0.430 188 Y N 1.892 122.206 120.300 0.023 0.000 2.433 188 Y HA 0.687 5.237 4.550 0.000 0.000 0.337 188 Y C -0.215 175.506 175.900 -0.298 0.000 1.026 188 Y CA -0.322 57.472 58.100 -0.510 0.000 1.037 188 Y CB 2.055 39.759 38.460 -1.261 0.000 1.245 188 Y HN 0.684 nan 8.280 nan 0.000 0.443 189 S N 4.270 119.446 115.700 -0.874 0.000 2.693 189 S HA 0.438 4.908 4.470 0.000 0.000 0.276 189 S C 0.382 174.309 174.600 -1.121 0.000 1.192 189 S CA -0.242 57.565 58.200 -0.656 0.000 0.994 189 S CB 1.676 64.635 63.200 -0.402 0.000 1.012 189 S HN 0.945 nan 8.310 nan 0.000 0.550 190 K N -0.345 119.707 120.400 -0.580 0.000 2.443 190 K HA 0.220 4.540 4.320 0.000 0.000 0.200 190 K C -0.092 176.351 176.600 -0.263 0.000 1.278 190 K CA 0.274 56.277 56.287 -0.473 0.000 0.925 190 K CB 0.170 32.583 32.500 -0.145 0.000 1.225 190 K HN 0.693 nan 8.250 nan 0.000 0.514 191 D N -0.451 119.828 120.400 -0.202 0.000 2.979 191 D HA -0.120 4.520 4.640 0.000 0.000 0.184 191 D C 0.846 177.057 176.300 -0.149 0.000 1.417 191 D CA -0.080 53.834 54.000 -0.144 0.000 1.527 191 D CB -0.887 39.852 40.800 -0.101 0.000 1.199 191 D HN 0.011 nan 8.370 nan 0.000 0.198 192 D N 1.873 122.186 120.400 -0.145 0.000 2.585 192 D HA -0.275 4.365 4.640 0.000 0.000 0.190 192 D C 0.193 176.407 176.300 -0.142 0.000 1.057 192 D CA 2.678 56.590 54.000 -0.146 0.000 0.900 192 D CB 0.056 40.744 40.800 -0.188 0.000 0.900 192 D HN 0.454 nan 8.370 nan 0.000 0.463 193 A N -0.997 121.723 122.820 -0.167 0.000 2.102 193 A HA -0.124 4.196 4.320 0.000 0.000 0.249 193 A C 0.029 177.529 177.584 -0.140 0.000 1.348 193 A CA 0.451 52.395 52.037 -0.154 0.000 0.694 193 A CB -2.020 16.910 19.000 -0.116 0.000 1.175 193 A HN 0.466 nan 8.150 nan 0.000 0.287 194 L N 2.364 123.498 121.223 -0.148 0.000 2.806 194 L HA 0.015 4.355 4.340 0.000 0.000 0.282 194 L C 1.072 177.880 176.870 -0.103 0.000 1.166 194 L CA 1.340 56.106 54.840 -0.123 0.000 0.969 194 L CB 0.023 42.027 42.059 -0.092 0.000 1.304 194 L HN 0.707 nan 8.230 nan 0.000 0.474 195 E N 2.258 122.398 120.200 -0.099 0.000 2.855 195 E HA 0.245 4.596 4.350 0.000 0.000 0.259 195 E C 0.175 176.736 176.600 -0.064 0.000 1.390 195 E CA 0.253 56.607 56.400 -0.077 0.000 1.069 195 E CB 0.348 30.006 29.700 -0.069 0.000 1.172 195 E HN 0.697 nan 8.360 nan 0.000 0.668 196 T N -2.279 112.243 114.554 -0.053 0.000 2.899 196 T HA 0.252 4.602 4.350 0.000 0.000 0.284 196 T C -0.280 174.405 174.700 -0.026 0.000 1.004 196 T CA -0.422 61.650 62.100 -0.047 0.000 1.043 196 T CB 0.353 69.196 68.868 -0.042 0.000 1.013 196 T HN 0.439 nan 8.240 nan 0.000 0.518 197 D N -0.014 120.376 120.400 -0.017 0.000 2.751 197 D HA -0.147 4.493 4.640 0.000 0.000 0.233 197 D C 0.673 176.989 176.300 0.028 0.000 1.149 197 D CA 0.956 54.958 54.000 0.004 0.000 0.682 197 D CB -0.633 40.169 40.800 0.003 0.000 1.068 197 D HN 0.784 nan 8.370 nan 0.000 0.429 198 E N -1.088 119.136 120.200 0.040 0.000 2.201 198 E HA 0.152 4.502 4.350 0.000 0.000 0.193 198 E C 0.376 177.103 176.600 0.211 0.000 0.957 198 E CA 0.598 57.058 56.400 0.100 0.000 0.858 198 E CB 0.432 30.152 29.700 0.034 0.000 0.816 198 E HN 0.360 nan 8.360 nan 0.000 0.475 199 L N -3.037 118.266 121.223 0.133 0.000 2.671 199 L HA 0.512 4.852 4.340 0.000 0.000 0.259 199 L C -0.952 175.921 176.870 0.005 0.000 1.021 199 L CA -1.277 53.612 54.840 0.083 0.000 0.871 199 L CB 1.143 43.261 42.059 0.097 0.000 1.472 199 L HN -0.383 nan 8.230 nan 0.000 0.410 200 V N 1.768 121.662 119.914 -0.033 0.000 2.487 200 V HA 0.574 4.694 4.120 0.000 0.000 0.298 200 V C -0.088 175.928 176.094 -0.131 0.000 1.028 200 V CA -0.480 61.773 62.300 -0.080 0.000 0.860 200 V CB 1.624 33.418 31.823 -0.048 0.000 0.991 200 V HN 0.681 nan 8.190 nan 0.000 0.427 201 L N 4.415 125.528 121.223 -0.183 0.000 2.343 201 L HA 0.642 4.982 4.340 0.000 0.000 0.275 201 L C -0.675 175.995 176.870 -0.335 0.000 1.056 201 L CA -0.515 54.241 54.840 -0.141 0.000 0.804 201 L CB 1.265 43.307 42.059 -0.028 0.000 1.203 201 L HN 0.696 nan 8.230 nan 0.000 0.440 202 H N 0.543 119.614 119.070 0.000 0.000 2.771 202 H HA 0.505 5.061 4.556 0.000 0.000 0.361 202 H C -1.155 174.187 175.328 0.023 0.000 1.108 202 H CA -0.489 55.566 56.048 0.010 0.000 1.201 202 H CB 2.409 32.163 29.762 -0.014 0.000 1.681 202 H HN 0.153 nan 8.280 nan 0.000 0.534 203 V N 3.546 123.553 119.914 0.156 0.000 2.380 203 V HA 0.196 4.316 4.120 0.000 0.000 0.286 203 V C -0.846 175.331 176.094 0.139 0.000 1.015 203 V CA -0.825 61.548 62.300 0.122 0.000 0.834 203 V CB 1.209 33.089 31.823 0.094 0.000 1.009 203 V HN 0.761 nan 8.190 nan 0.000 0.428 204 D N 5.110 125.600 120.400 0.150 0.000 2.225 204 D HA 0.552 5.192 4.640 0.000 0.000 0.248 204 D C -0.259 176.221 176.300 0.300 0.000 1.096 204 D CA 0.046 54.183 54.000 0.227 0.000 0.863 204 D CB 2.076 42.977 40.800 0.169 0.000 1.156 204 D HN 0.351 nan 8.370 nan 0.000 0.450 205 I N 1.537 122.271 120.570 0.273 0.000 2.437 205 I HA 0.123 4.293 4.170 0.000 0.000 0.279 205 I C 0.463 176.550 176.117 -0.049 0.000 1.028 205 I CA -0.664 60.718 61.300 0.138 0.000 1.142 205 I CB 1.324 39.406 38.000 0.135 0.000 1.266 205 I HN 0.174 nan 8.210 nan 0.000 0.461 206 E N 6.494 126.463 120.200 -0.385 0.000 2.373 206 E HA 0.286 4.636 4.350 0.000 0.000 0.267 206 E C -1.098 175.359 176.600 -0.238 0.000 1.032 206 E CA -0.032 55.878 56.400 -0.815 0.000 0.889 206 E CB 0.669 29.700 29.700 -1.115 0.000 0.984 206 E HN 0.682 nan 8.360 nan 0.000 0.425 207 H N 0.159 119.235 119.070 0.010 0.000 2.969 207 H HA 0.170 4.726 4.556 0.000 0.000 0.304 207 H C -1.236 174.088 175.328 -0.007 0.000 1.400 207 H CA -0.880 55.269 56.048 0.168 0.000 1.182 207 H CB -0.031 29.737 29.762 0.009 0.000 1.865 207 H HN 0.363 nan 8.280 nan 0.000 0.512 208 Q N 0.665 120.381 119.800 -0.141 0.000 2.414 208 Q HA 0.083 4.423 4.340 0.000 0.000 0.288 208 Q C 0.045 175.990 176.000 -0.092 0.000 1.086 208 Q CA 0.096 55.581 55.803 -0.530 0.000 0.943 208 Q CB 0.679 29.163 28.738 -0.423 0.000 1.282 208 Q HN 0.438 nan 8.270 nan 0.000 0.438 209 R N 1.856 122.240 120.500 -0.192 0.000 2.401 209 R HA 0.144 4.484 4.340 0.000 0.000 0.299 209 R C -0.483 175.761 176.300 -0.094 0.000 1.064 209 R CA -0.121 55.927 56.100 -0.086 0.000 1.000 209 R CB 0.329 30.568 30.300 -0.101 0.000 0.973 209 R HN 0.533 nan 8.270 nan 0.000 0.438 210 I N 7.379 127.888 120.570 -0.102 0.000 2.471 210 I HA 0.127 4.297 4.170 0.000 0.000 0.286 210 I C -1.383 174.562 176.117 -0.286 0.000 1.079 210 I CA -1.760 59.365 61.300 -0.291 0.000 1.398 210 I CB 1.056 38.840 38.000 -0.361 0.000 1.403 210 I HN 0.509 nan 8.210 nan 0.000 0.530 211 P HA 0.074 nan 4.420 nan 0.000 0.271 211 P C -0.271 176.939 177.300 -0.151 0.000 1.216 211 P CA -0.241 62.759 63.100 -0.167 0.000 0.771 211 P CB 0.508 32.178 31.700 -0.049 0.000 0.864 212 T N -0.116 114.392 114.554 -0.076 0.000 2.899 212 T HA 0.211 4.561 4.350 0.000 0.000 0.295 212 T C 0.459 175.152 174.700 -0.011 0.000 1.033 212 T CA -0.599 61.474 62.100 -0.045 0.000 1.084 212 T CB 0.538 69.388 68.868 -0.029 0.000 0.979 212 T HN 0.361 nan 8.240 nan 0.000 0.532 213 S N 0.031 115.732 115.700 0.003 0.000 2.586 213 S HA 0.511 4.981 4.470 0.000 0.000 0.274 213 S C 1.445 176.052 174.600 0.012 0.000 1.281 213 S CA -0.308 57.904 58.200 0.021 0.000 1.035 213 S CB 0.368 63.585 63.200 0.028 0.000 0.962 213 S HN 0.995 nan 8.310 nan 0.000 0.512 214 G N 2.267 111.076 108.800 0.015 0.000 2.985 214 G HA2 0.350 4.310 3.960 0.000 0.000 0.209 214 G HA3 0.350 4.310 3.960 0.000 0.000 0.209 214 G C -0.228 174.678 174.900 0.009 0.000 1.165 214 G CA 0.061 45.167 45.100 0.010 0.000 0.776 214 G HN 0.562 nan 8.290 nan 0.000 0.541 215 V N 0.402 120.323 119.914 0.011 0.000 3.049 215 V HA 0.385 4.505 4.120 0.000 0.000 0.309 215 V C -0.023 176.077 176.094 0.010 0.000 1.148 215 V CA -1.033 61.273 62.300 0.009 0.000 0.990 215 V CB 2.356 34.185 31.823 0.010 0.000 1.039 215 V HN 0.060 nan 8.190 nan 0.000 0.430 216 L N 2.895 124.123 121.223 0.008 0.000 2.476 216 L HA 0.297 4.637 4.340 0.000 0.000 0.264 216 L C -1.910 174.966 176.870 0.009 0.000 1.224 216 L CA -1.225 53.620 54.840 0.008 0.000 0.821 216 L CB 0.152 42.214 42.059 0.006 0.000 1.101 216 L HN 0.453 nan 8.230 nan 0.000 0.488 217 P HA 0.070 nan 4.420 nan 0.000 0.269 217 P C -0.654 176.651 177.300 0.008 0.000 1.217 217 P CA -0.155 62.951 63.100 0.010 0.000 0.783 217 P CB 0.639 32.345 31.700 0.010 0.000 0.898 218 V N 0.000 119.919 119.914 0.008 0.000 2.409 218 V HA 0.000 4.120 4.120 0.000 0.000 0.244 218 V CA 0.000 62.304 62.300 0.007 0.000 1.235 218 V CB 0.000 31.827 31.823 0.006 0.000 1.184 218 V HN 0.000 nan 8.190 nan 0.000 0.556