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 1kx4_1_A DATA FIRST_RESID 38 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLCAIHAKRV TIMPKDIQLA RRIRGERA 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.293 177.300 -0.011 0.000 1.155 38 P CA 0.000 63.100 63.100 0.001 0.000 0.800 38 P CB 0.000 31.702 31.700 0.004 0.000 0.726 39 H N 2.339 121.353 119.070 -0.093 0.000 3.016 39 H HA 0.220 4.776 4.556 -0.000 0.000 0.345 39 H C -0.621 174.602 175.328 -0.176 0.000 1.066 39 H CA 0.862 56.817 56.048 -0.156 0.000 1.390 39 H CB 0.787 30.424 29.762 -0.209 0.000 1.344 39 H HN 0.376 nan 8.280 nan 0.000 0.605 40 R N 3.777 123.654 120.500 -1.039 0.000 2.585 40 R HA 0.169 4.509 4.340 -0.000 0.000 0.288 40 R C -1.410 174.491 176.300 -0.665 0.000 1.194 40 R CA -0.408 55.327 56.100 -0.609 0.000 1.006 40 R CB 0.692 30.831 30.300 -0.269 0.000 1.229 40 R HN 0.502 nan 8.270 nan 0.000 0.412 41 Y N 2.168 122.327 120.300 -0.236 0.000 2.397 41 Y HA 0.274 4.824 4.550 -0.000 0.000 0.335 41 Y C 1.082 176.941 175.900 -0.069 0.000 1.213 41 Y CA -0.084 57.965 58.100 -0.084 0.000 1.391 41 Y CB 0.729 39.222 38.460 0.055 0.000 1.293 41 Y HN 0.226 nan 8.280 nan 0.000 0.557 42 R N 3.662 124.231 120.500 0.115 0.000 2.694 42 R HA 0.121 4.461 4.340 -0.000 0.000 0.268 42 R C -2.358 173.979 176.300 0.062 0.000 1.061 42 R CA -1.662 54.470 56.100 0.053 0.000 1.133 42 R CB -0.345 29.978 30.300 0.038 0.000 1.020 42 R HN 0.401 nan 8.270 nan 0.000 0.475 43 P HA -0.045 nan 4.420 nan 0.000 0.267 43 P C 0.457 177.768 177.300 0.019 0.000 1.209 43 P CA 0.624 63.740 63.100 0.027 0.000 0.763 43 P CB 0.903 32.612 31.700 0.015 0.000 0.816 44 G N 2.721 111.528 108.800 0.012 0.000 2.238 44 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 44 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 44 G C 1.086 175.979 174.900 -0.011 0.000 0.996 44 G CA 0.366 45.466 45.100 -0.001 0.000 0.632 44 G HN 0.452 nan 8.290 nan 0.000 0.503 45 T N 0.768 115.319 114.554 -0.005 0.000 2.896 45 T HA 0.070 4.420 4.350 -0.000 0.000 0.263 45 T C 2.461 177.094 174.700 -0.113 0.000 1.050 45 T CA 1.782 63.858 62.100 -0.039 0.000 1.140 45 T CB -0.016 68.855 68.868 0.006 0.000 0.877 45 T HN 0.283 nan 8.240 nan 0.000 0.457 46 V N 1.564 121.412 119.914 -0.109 0.000 2.719 46 V HA 0.015 4.135 4.120 -0.000 0.000 0.252 46 V C 2.796 178.846 176.094 -0.075 0.000 1.065 46 V CA 1.169 63.386 62.300 -0.138 0.000 1.086 46 V CB -1.064 30.708 31.823 -0.085 0.000 0.700 46 V HN 0.463 nan 8.190 nan 0.000 0.467 47 A N 0.317 123.111 122.820 -0.043 0.000 1.883 47 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 47 A C 2.125 179.691 177.584 -0.031 0.000 1.186 47 A CA 1.710 53.731 52.037 -0.026 0.000 0.624 47 A CB -0.569 18.418 19.000 -0.021 0.000 0.822 47 A HN 0.377 nan 8.150 nan 0.000 0.444 48 L N 0.443 121.641 121.223 -0.042 0.000 2.046 48 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 48 L C 2.738 179.573 176.870 -0.058 0.000 1.077 48 L CA 2.425 57.240 54.840 -0.042 0.000 0.747 48 L CB -1.119 40.916 42.059 -0.041 0.000 0.896 48 L HN 0.698 nan 8.230 nan 0.000 0.432 49 R N -0.559 119.889 120.500 -0.088 0.000 2.189 49 R HA -0.123 4.217 4.340 -0.000 0.000 0.218 49 R C 1.842 178.073 176.300 -0.114 0.000 1.074 49 R CA 1.229 57.264 56.100 -0.108 0.000 0.991 49 R CB -0.418 29.794 30.300 -0.146 0.000 0.883 49 R HN 0.367 nan 8.270 nan 0.000 0.457 50 E N 0.997 121.148 120.200 -0.082 0.000 2.106 50 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 50 E C 1.983 178.582 176.600 -0.002 0.000 0.984 50 E CA 1.247 57.614 56.400 -0.055 0.000 0.806 50 E CB -0.017 29.713 29.700 0.050 0.000 0.750 50 E HN 0.393 nan 8.360 nan 0.000 0.458 51 I N 0.695 121.271 120.570 0.011 0.000 2.226 51 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 51 I C 2.351 178.466 176.117 -0.003 0.000 1.100 51 I CA 1.135 62.454 61.300 0.032 0.000 1.374 51 I CB -0.215 37.789 38.000 0.007 0.000 1.057 51 I HN 0.059 nan 8.210 nan 0.000 0.413 52 R N 0.216 120.688 120.500 -0.047 0.000 2.092 52 R HA -0.138 4.202 4.340 -0.000 0.000 0.231 52 R C 2.414 178.652 176.300 -0.104 0.000 1.119 52 R CA 0.959 57.022 56.100 -0.061 0.000 0.970 52 R CB -0.374 29.887 30.300 -0.065 0.000 0.864 52 R HN 0.351 nan 8.270 nan 0.000 0.440 53 R N 0.455 120.839 120.500 -0.193 0.000 2.066 53 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 53 R C 1.606 177.697 176.300 -0.349 0.000 1.131 53 R CA 1.608 57.516 56.100 -0.320 0.000 0.955 53 R CB -0.276 29.717 30.300 -0.513 0.000 0.851 53 R HN 0.266 nan 8.270 nan 0.000 0.432 54 Y N 0.582 120.866 120.300 -0.028 0.000 2.439 54 Y HA -0.050 4.500 4.550 -0.000 0.000 0.292 54 Y C 2.353 178.242 175.900 -0.019 0.000 1.130 54 Y CA 0.826 58.912 58.100 -0.024 0.000 1.254 54 Y CB 0.212 38.655 38.460 -0.028 0.000 1.000 54 Y HN 0.217 nan 8.280 nan 0.000 0.554 55 Q N 0.044 119.888 119.800 0.074 0.000 2.378 55 Q HA -0.100 4.240 4.340 -0.000 0.000 0.205 55 Q C 1.653 177.666 176.000 0.021 0.000 0.954 55 Q CA 0.737 56.569 55.803 0.048 0.000 0.901 55 Q CB 0.056 28.810 28.738 0.027 0.000 0.981 55 Q HN 0.498 nan 8.270 nan 0.000 0.483 56 K N 0.491 120.889 120.400 -0.004 0.000 2.262 56 K HA 0.015 4.335 4.320 -0.000 0.000 0.200 56 K C 1.148 177.748 176.600 -0.001 0.000 1.049 56 K CA 0.512 56.791 56.287 -0.014 0.000 0.979 56 K CB 0.397 32.873 32.500 -0.040 0.000 0.773 56 K HN 0.085 nan 8.250 nan 0.000 0.474 57 S N -0.270 115.439 115.700 0.015 0.000 2.730 57 S HA 0.213 4.683 4.470 -0.000 0.000 0.284 57 S C 0.735 175.365 174.600 0.051 0.000 1.153 57 S CA -0.454 57.765 58.200 0.032 0.000 0.995 57 S CB 1.567 64.791 63.200 0.039 0.000 1.058 57 S HN 0.184 nan 8.310 nan 0.000 0.552 58 T N -3.050 111.529 114.554 0.042 0.000 3.144 58 T HA 0.271 4.621 4.350 -0.000 0.000 0.290 58 T C -0.396 174.320 174.700 0.027 0.000 0.966 58 T CA -0.378 61.742 62.100 0.032 0.000 0.907 58 T CB -0.454 68.425 68.868 0.018 0.000 1.152 58 T HN 0.687 nan 8.240 nan 0.000 0.532 59 E N 2.148 122.371 120.200 0.038 0.000 2.366 59 E HA 0.519 4.869 4.350 -0.000 0.000 0.266 59 E C -0.141 176.464 176.600 0.009 0.000 1.051 59 E CA -0.820 55.594 56.400 0.024 0.000 0.884 59 E CB 0.277 29.997 29.700 0.033 0.000 1.006 59 E HN 0.368 nan 8.360 nan 0.000 0.417 60 L N 2.576 123.787 121.223 -0.021 0.000 2.559 60 L HA -0.081 4.259 4.340 -0.000 0.000 0.282 60 L C 0.842 177.682 176.870 -0.050 0.000 1.232 60 L CA 0.192 54.998 54.840 -0.056 0.000 0.885 60 L CB 0.029 42.035 42.059 -0.088 0.000 1.131 60 L HN 0.628 nan 8.230 nan 0.000 0.498 61 L N 4.035 125.211 121.223 -0.078 0.000 2.554 61 L HA 0.261 4.601 4.340 -0.000 0.000 0.225 61 L C 0.489 177.312 176.870 -0.079 0.000 1.104 61 L CA 0.136 54.914 54.840 -0.103 0.000 0.866 61 L CB 0.112 42.061 42.059 -0.182 0.000 1.047 61 L HN 0.502 nan 8.230 nan 0.000 0.468 62 I N 0.312 120.842 120.570 -0.067 0.000 2.359 62 I HA 0.197 4.367 4.170 -0.000 0.000 0.294 62 I C 0.437 176.554 176.117 -0.001 0.000 0.987 62 I CA -0.667 60.620 61.300 -0.023 0.000 1.225 62 I CB 1.295 39.290 38.000 -0.008 0.000 1.366 62 I HN 0.023 nan 8.210 nan 0.000 0.466 63 R N 4.364 124.880 120.500 0.027 0.000 2.566 63 R HA -0.083 4.257 4.340 -0.000 0.000 0.273 63 R C 1.314 177.654 176.300 0.066 0.000 0.981 63 R CA 0.339 56.461 56.100 0.036 0.000 1.091 63 R CB 0.371 30.693 30.300 0.036 0.000 0.924 63 R HN 0.544 nan 8.270 nan 0.000 0.411 64 K N 2.365 122.796 120.400 0.052 0.000 2.025 64 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 64 K C 1.719 178.377 176.600 0.096 0.000 1.049 64 K CA 1.248 57.579 56.287 0.073 0.000 0.933 64 K CB -0.012 32.513 32.500 0.041 0.000 0.714 64 K HN 0.410 nan 8.250 nan 0.000 0.438 65 L N 1.411 122.668 121.223 0.056 0.000 2.056 65 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 65 L C -1.297 175.589 176.870 0.026 0.000 1.078 65 L CA 1.505 56.365 54.840 0.034 0.000 0.749 65 L CB -1.012 41.057 42.059 0.017 0.000 0.901 65 L HN 0.067 nan 8.230 nan 0.000 0.433 66 P HA -0.219 nan 4.420 nan 0.000 0.215 66 P C 1.690 178.994 177.300 0.007 0.000 1.153 66 P CA 1.485 64.597 63.100 0.020 0.000 0.853 66 P CB -0.240 31.484 31.700 0.040 0.000 0.788 67 F N 0.734 120.661 119.950 -0.038 0.000 2.126 67 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 67 F C 2.465 178.217 175.800 -0.080 0.000 1.096 67 F CA 1.778 59.751 58.000 -0.046 0.000 1.255 67 F CB -0.849 38.130 39.000 -0.036 0.000 0.997 67 F HN -0.133 nan 8.300 nan 0.000 0.479 68 Q N 0.251 119.996 119.800 -0.093 0.000 2.124 68 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 68 Q C 2.334 178.162 176.000 -0.286 0.000 0.977 68 Q CA 1.856 57.539 55.803 -0.200 0.000 0.850 68 Q CB -0.199 28.498 28.738 -0.069 0.000 0.901 68 Q HN 0.383 nan 8.270 nan 0.000 0.429 69 R N -0.231 120.152 120.500 -0.195 0.000 2.075 69 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 69 R C 2.354 178.523 176.300 -0.218 0.000 1.126 69 R CA 1.238 57.236 56.100 -0.169 0.000 0.963 69 R CB -0.508 29.730 30.300 -0.102 0.000 0.858 69 R HN 0.313 nan 8.270 nan 0.000 0.435 70 L N 0.979 122.040 121.223 -0.270 0.000 2.046 70 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 70 L C 2.054 178.722 176.870 -0.338 0.000 1.077 70 L CA 1.575 56.247 54.840 -0.280 0.000 0.747 70 L CB -0.446 41.431 42.059 -0.303 0.000 0.896 70 L HN -0.115 nan 8.230 nan 0.000 0.432 71 V N 0.074 119.682 119.914 -0.509 0.000 2.343 71 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 71 V C 2.750 178.633 176.094 -0.350 0.000 1.051 71 V CA 2.173 64.190 62.300 -0.471 0.000 1.036 71 V CB -0.642 30.802 31.823 -0.631 0.000 0.654 71 V HN 0.470 nan 8.190 nan 0.000 0.451 72 R N -0.318 119.954 120.500 -0.380 0.000 2.148 72 R HA -0.154 4.186 4.340 -0.000 0.000 0.227 72 R C 2.350 178.610 176.300 -0.067 0.000 1.103 72 R CA 1.383 57.363 56.100 -0.200 0.000 0.983 72 R CB -0.225 29.973 30.300 -0.169 0.000 0.874 72 R HN 0.663 nan 8.270 nan 0.000 0.451 73 E N 1.138 121.270 120.200 -0.114 0.000 2.072 73 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 73 E C 1.842 178.376 176.600 -0.110 0.000 0.982 73 E CA 0.933 57.276 56.400 -0.095 0.000 0.803 73 E CB 0.067 29.703 29.700 -0.107 0.000 0.755 73 E HN 0.291 nan 8.360 nan 0.000 0.453 74 I N 1.029 121.529 120.570 -0.118 0.000 2.286 74 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 74 I C 2.629 178.674 176.117 -0.121 0.000 1.104 74 I CA 0.896 62.104 61.300 -0.153 0.000 1.397 74 I CB -0.302 37.652 38.000 -0.076 0.000 1.072 74 I HN 0.174 nan 8.210 nan 0.000 0.417 75 A N 0.112 122.998 122.820 0.110 0.000 1.865 75 A HA -0.320 4.000 4.320 -0.000 0.000 0.217 75 A C 2.291 179.966 177.584 0.152 0.000 1.191 75 A CA 1.965 54.185 52.037 0.304 0.000 0.623 75 A CB -0.876 18.428 19.000 0.508 0.000 0.826 75 A HN 0.490 nan 8.150 nan 0.000 0.444 76 Q N -0.743 119.101 119.800 0.073 0.000 2.248 76 Q HA -0.244 4.096 4.340 -0.000 0.000 0.208 76 Q C 0.798 176.768 176.000 -0.051 0.000 0.984 76 Q CA 1.746 57.563 55.803 0.024 0.000 0.875 76 Q CB -0.168 28.575 28.738 0.008 0.000 0.910 76 Q HN 0.614 nan 8.270 nan 0.000 0.433 77 D N -1.065 119.224 120.400 -0.185 0.000 2.347 77 D HA -0.066 4.574 4.640 -0.000 0.000 0.215 77 D C 0.904 177.047 176.300 -0.262 0.000 0.976 77 D CA 0.733 54.569 54.000 -0.274 0.000 0.884 77 D CB 0.023 40.566 40.800 -0.429 0.000 0.915 77 D HN 0.348 nan 8.370 nan 0.000 0.526 78 F N -0.085 119.871 119.950 0.009 0.000 2.437 78 F HA 0.153 4.680 4.527 -0.000 0.000 0.288 78 F C 1.050 176.850 175.800 -0.001 0.000 1.085 78 F CA -0.204 57.799 58.000 0.004 0.000 1.430 78 F CB 0.627 39.630 39.000 0.006 0.000 1.120 78 F HN -0.273 nan 8.300 nan 0.000 0.556 79 K N 0.104 120.610 120.400 0.177 0.000 2.568 79 K HA 0.306 4.626 4.320 -0.000 0.000 0.273 79 K C -0.774 175.862 176.600 0.060 0.000 0.951 79 K CA -0.545 55.798 56.287 0.093 0.000 0.854 79 K CB 1.412 33.955 32.500 0.071 0.000 1.424 79 K HN -0.009 nan 8.250 nan 0.000 0.427 80 T N -0.399 114.175 114.554 0.035 0.000 2.945 80 T HA 0.508 4.858 4.350 -0.000 0.000 0.286 80 T C -0.564 174.147 174.700 0.019 0.000 1.025 80 T CA -0.056 62.060 62.100 0.027 0.000 1.039 80 T CB 1.025 69.903 68.868 0.016 0.000 1.068 80 T HN 0.690 nan 8.240 nan 0.000 0.497 81 D N -0.243 120.171 120.400 0.023 0.000 2.835 81 D HA -0.108 4.532 4.640 -0.000 0.000 0.230 81 D C -0.565 175.737 176.300 0.002 0.000 1.130 81 D CA 0.582 54.591 54.000 0.016 0.000 0.738 81 D CB -1.523 39.281 40.800 0.006 0.000 1.090 81 D HN 0.622 nan 8.370 nan 0.000 0.433 82 L N -0.180 121.048 121.223 0.009 0.000 2.379 82 L HA 0.603 4.943 4.340 -0.000 0.000 0.269 82 L C 0.987 177.842 176.870 -0.025 0.000 1.084 82 L CA -0.556 54.243 54.840 -0.069 0.000 0.802 82 L CB 1.307 43.282 42.059 -0.140 0.000 1.175 82 L HN -0.086 nan 8.230 nan 0.000 0.448 83 R N 1.366 121.791 120.500 -0.124 0.000 2.807 83 R HA 0.643 4.983 4.340 -0.000 0.000 0.276 83 R C -1.634 174.581 176.300 -0.141 0.000 0.979 83 R CA -0.739 55.368 56.100 0.012 0.000 0.928 83 R CB 2.191 32.499 30.300 0.014 0.000 1.191 83 R HN 0.232 nan 8.270 nan 0.000 0.471 84 F N 0.598 120.557 119.950 0.015 0.000 2.546 84 F HA 0.344 4.871 4.527 -0.000 0.000 0.320 84 F C 0.545 176.358 175.800 0.022 0.000 1.076 84 F CA -0.849 57.164 58.000 0.020 0.000 0.928 84 F CB 1.798 40.813 39.000 0.025 0.000 1.189 84 F HN 0.208 nan 8.300 nan 0.000 0.465 85 Q N 0.431 120.341 119.800 0.185 0.000 2.368 85 Q HA 0.193 4.533 4.340 -0.000 0.000 0.237 85 Q C 1.166 177.255 176.000 0.148 0.000 0.987 85 Q CA 0.170 56.046 55.803 0.122 0.000 0.896 85 Q CB 1.192 29.977 28.738 0.079 0.000 1.241 85 Q HN 0.860 nan 8.270 nan 0.000 0.485 86 S N -0.015 115.746 115.700 0.102 0.000 2.368 86 S HA -0.193 4.277 4.470 -0.000 0.000 0.224 86 S C 1.908 176.561 174.600 0.087 0.000 1.029 86 S CA 1.523 59.776 58.200 0.088 0.000 0.988 86 S CB -0.425 62.811 63.200 0.061 0.000 0.838 86 S HN 0.695 nan 8.310 nan 0.000 0.462 87 S N 2.474 118.220 115.700 0.077 0.000 2.423 87 S HA 0.147 4.617 4.470 -0.000 0.000 0.231 87 S C 2.075 176.730 174.600 0.091 0.000 1.014 87 S CA 0.769 59.010 58.200 0.068 0.000 0.965 87 S CB -0.937 62.294 63.200 0.051 0.000 0.785 87 S HN 0.831 nan 8.310 nan 0.000 0.495 88 A N 1.449 124.344 122.820 0.126 0.000 1.933 88 A HA 0.073 4.393 4.320 -0.000 0.000 0.218 88 A C 2.364 180.065 177.584 0.195 0.000 1.175 88 A CA 1.618 53.756 52.037 0.168 0.000 0.628 88 A CB -0.956 18.182 19.000 0.230 0.000 0.814 88 A HN 0.461 nan 8.150 nan 0.000 0.444 89 V N -0.365 119.656 119.914 0.179 0.000 2.379 89 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 89 V C 2.578 178.770 176.094 0.163 0.000 1.044 89 V CA 1.873 64.270 62.300 0.161 0.000 1.036 89 V CB -0.647 31.228 31.823 0.086 0.000 0.664 89 V HN 0.549 nan 8.190 nan 0.000 0.453 90 M N -0.103 119.555 119.600 0.097 0.000 2.080 90 M HA -0.221 4.259 4.480 -0.000 0.000 0.260 90 M C 2.423 178.737 176.300 0.024 0.000 1.068 90 M CA 2.311 57.635 55.300 0.039 0.000 1.109 90 M CB -0.573 32.046 32.600 0.031 0.000 1.342 90 M HN 0.434 nan 8.290 nan 0.000 0.405 91 A N 0.438 123.291 122.820 0.055 0.000 1.883 91 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 91 A C 2.061 179.679 177.584 0.056 0.000 1.186 91 A CA 1.555 53.621 52.037 0.048 0.000 0.624 91 A CB -1.035 18.002 19.000 0.062 0.000 0.822 91 A HN 0.475 nan 8.150 nan 0.000 0.444 92 L N -1.133 120.161 121.223 0.119 0.000 2.012 92 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 92 L C 2.945 179.871 176.870 0.093 0.000 1.073 92 L CA 1.968 56.918 54.840 0.183 0.000 0.748 92 L CB -0.486 41.765 42.059 0.319 0.000 0.891 92 L HN 0.562 nan 8.230 nan 0.000 0.431 93 Q N -0.449 119.273 119.800 -0.130 0.000 2.119 93 Q HA -0.203 4.137 4.340 -0.000 0.000 0.201 93 Q C 2.154 177.966 176.000 -0.314 0.000 0.972 93 Q CA 1.184 56.573 55.803 -0.690 0.000 0.847 93 Q CB 0.190 28.401 28.738 -0.880 0.000 0.903 93 Q HN 0.409 nan 8.270 nan 0.000 0.433 94 E N 0.033 120.146 120.200 -0.146 0.000 2.077 94 E HA -0.176 4.173 4.350 -0.000 0.000 0.193 94 E C 1.846 178.425 176.600 -0.036 0.000 0.989 94 E CA 1.123 57.476 56.400 -0.078 0.000 0.800 94 E CB -0.192 29.486 29.700 -0.036 0.000 0.746 94 E HN 0.426 nan 8.360 nan 0.000 0.452 95 A N 1.043 123.859 122.820 -0.008 0.000 1.898 95 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 95 A C 2.506 180.127 177.584 0.062 0.000 1.181 95 A CA 1.756 53.811 52.037 0.031 0.000 0.620 95 A CB -0.446 18.576 19.000 0.037 0.000 0.819 95 A HN 0.166 nan 8.150 nan 0.000 0.442 96 S N -0.140 115.587 115.700 0.043 0.000 2.356 96 S HA -0.152 4.318 4.470 -0.000 0.000 0.223 96 S C 1.860 176.520 174.600 0.100 0.000 1.032 96 S CA 1.427 59.688 58.200 0.102 0.000 1.005 96 S CB -0.326 62.947 63.200 0.122 0.000 0.867 96 S HN 0.676 nan 8.310 nan 0.000 0.449 97 E N 1.289 121.483 120.200 -0.010 0.000 2.106 97 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 97 E C 2.363 178.975 176.600 0.020 0.000 0.984 97 E CA 0.994 57.388 56.400 -0.010 0.000 0.806 97 E CB -0.244 29.414 29.700 -0.071 0.000 0.750 97 E HN 0.506 nan 8.360 nan 0.000 0.458 98 A N 0.999 123.837 122.820 0.030 0.000 1.930 98 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 98 A C 2.031 179.641 177.584 0.042 0.000 1.175 98 A CA 1.225 53.282 52.037 0.033 0.000 0.627 98 A CB -0.695 18.326 19.000 0.036 0.000 0.815 98 A HN 0.379 nan 8.150 nan 0.000 0.443 99 Y N 0.668 120.952 120.300 -0.027 0.000 2.114 99 Y HA -0.186 4.364 4.550 -0.000 0.000 0.284 99 Y C 1.950 177.806 175.900 -0.074 0.000 1.143 99 Y CA 1.934 60.010 58.100 -0.040 0.000 1.135 99 Y CB -0.429 38.011 38.460 -0.032 0.000 0.980 99 Y HN 0.197 nan 8.280 nan 0.000 0.499 100 L N -0.934 120.171 121.223 -0.197 0.000 2.046 100 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 100 L C 2.429 179.136 176.870 -0.273 0.000 1.077 100 L CA 1.319 55.938 54.840 -0.369 0.000 0.747 100 L CB -0.880 41.110 42.059 -0.115 0.000 0.896 100 L HN 0.169 nan 8.230 nan 0.000 0.432 101 V N 0.240 120.130 119.914 -0.041 0.000 2.332 101 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 101 V C 2.704 178.798 176.094 0.000 0.000 1.055 101 V CA 1.980 64.323 62.300 0.072 0.000 1.038 101 V CB -0.795 31.058 31.823 0.049 0.000 0.651 101 V HN 0.509 nan 8.190 nan 0.000 0.450 102 A N -0.688 122.071 122.820 -0.100 0.000 2.014 102 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 102 A C 2.087 179.565 177.584 -0.176 0.000 1.163 102 A CA 1.558 53.532 52.037 -0.105 0.000 0.652 102 A CB -0.421 18.523 19.000 -0.093 0.000 0.808 102 A HN 0.455 nan 8.150 nan 0.000 0.449 103 L N -1.218 119.784 121.223 -0.369 0.000 2.056 103 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 103 L C 2.111 178.829 176.870 -0.253 0.000 1.078 103 L CA 1.773 56.359 54.840 -0.424 0.000 0.749 103 L CB -0.751 40.867 42.059 -0.735 0.000 0.901 103 L HN 0.420 nan 8.230 nan 0.000 0.433 104 F N -0.028 119.842 119.950 -0.134 0.000 2.216 104 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 104 F C 2.377 178.141 175.800 -0.059 0.000 1.085 104 F CA 1.112 59.064 58.000 -0.081 0.000 1.326 104 F CB -0.127 38.832 39.000 -0.069 0.000 1.027 104 F HN 0.191 nan 8.300 nan 0.000 0.497 105 E N 0.278 120.548 120.200 0.117 0.000 2.051 105 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 105 E C 1.695 178.314 176.600 0.033 0.000 0.991 105 E CA 1.481 57.916 56.400 0.059 0.000 0.799 105 E CB -0.131 29.584 29.700 0.026 0.000 0.748 105 E HN 0.317 nan 8.360 nan 0.000 0.449 106 D N -0.126 120.274 120.400 0.000 0.000 2.144 106 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 106 D C 1.942 178.245 176.300 0.004 0.000 0.978 106 D CA 1.149 55.141 54.000 -0.014 0.000 0.833 106 D CB -0.448 40.325 40.800 -0.044 0.000 0.961 106 D HN 0.087 nan 8.370 nan 0.000 0.470 107 T N 0.496 115.064 114.554 0.023 0.000 2.788 107 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 107 T C 1.696 176.436 174.700 0.068 0.000 1.044 107 T CA 0.978 63.111 62.100 0.054 0.000 1.139 107 T CB -0.271 68.668 68.868 0.118 0.000 0.867 107 T HN 0.270 nan 8.240 nan 0.000 0.454 108 N N 0.481 119.225 118.700 0.074 0.000 2.188 108 N HA -0.003 4.737 4.740 -0.000 0.000 0.184 108 N C 1.821 177.359 175.510 0.046 0.000 1.018 108 N CA 0.646 53.730 53.050 0.056 0.000 0.858 108 N CB -0.084 38.431 38.487 0.047 0.000 0.989 108 N HN 0.332 nan 8.380 nan 0.000 0.426 109 L N 0.260 121.505 121.223 0.037 0.000 2.141 109 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 109 L C 2.419 179.320 176.870 0.052 0.000 1.094 109 L CA 0.714 55.575 54.840 0.036 0.000 0.763 109 L CB -0.326 41.739 42.059 0.011 0.000 0.908 109 L HN 0.378 nan 8.230 nan 0.000 0.437 110 C N -0.506 118.818 119.300 0.040 0.000 2.457 110 C HA 0.004 4.464 4.460 -0.000 0.000 0.278 110 C C 3.095 178.142 174.990 0.094 0.000 1.309 110 C CA 0.535 59.585 59.018 0.054 0.000 1.735 110 C CB -0.785 26.970 27.740 0.024 0.000 1.992 110 C HN 0.592 nan 8.230 nan 0.000 0.493 111 A N 0.856 123.718 122.820 0.070 0.000 1.855 111 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 111 A C 1.993 179.615 177.584 0.065 0.000 1.191 111 A CA 1.470 53.543 52.037 0.061 0.000 0.613 111 A CB -0.625 18.403 19.000 0.047 0.000 0.829 111 A HN 0.545 nan 8.150 nan 0.000 0.442 112 I N -1.085 119.524 120.570 0.065 0.000 2.264 112 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 112 I C 2.483 178.648 176.117 0.080 0.000 1.111 112 I CA 1.883 63.218 61.300 0.058 0.000 1.382 112 I CB -0.479 37.553 38.000 0.053 0.000 1.060 112 I HN 0.556 nan 8.210 nan 0.000 0.418 113 H N 1.188 120.263 119.070 0.008 0.000 2.387 113 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 113 H C 1.888 177.220 175.328 0.007 0.000 1.099 113 H CA 1.555 57.607 56.048 0.007 0.000 1.315 113 H CB 0.081 29.848 29.762 0.007 0.000 1.380 113 H HN 0.315 nan 8.280 nan 0.000 0.513 114 A N -0.021 122.829 122.820 0.049 0.000 2.327 114 A HA 0.165 4.485 4.320 -0.000 0.000 0.228 114 A C 0.653 178.224 177.584 -0.022 0.000 1.275 114 A CA 0.343 52.376 52.037 -0.007 0.000 0.875 114 A CB -0.421 18.603 19.000 0.041 0.000 0.925 114 A HN 0.554 nan 8.150 nan 0.000 0.493 115 K N -1.231 119.152 120.400 -0.028 0.000 3.160 115 K HA -0.194 4.126 4.320 -0.000 0.000 0.280 115 K C 0.211 176.809 176.600 -0.005 0.000 1.154 115 K CA 1.194 57.468 56.287 -0.021 0.000 0.822 115 K CB -1.279 31.201 32.500 -0.034 0.000 1.239 115 K HN 0.695 nan 8.250 nan 0.000 0.489 116 R N -0.922 119.582 120.500 0.007 0.000 2.893 116 R HA 0.585 4.925 4.340 -0.000 0.000 0.245 116 R C 0.579 176.887 176.300 0.013 0.000 1.192 116 R CA -0.756 55.350 56.100 0.010 0.000 1.077 116 R CB 1.423 31.732 30.300 0.015 0.000 1.253 116 R HN -0.037 nan 8.270 nan 0.000 0.505 117 V N 0.027 119.947 119.914 0.010 0.000 3.392 117 V HA 0.104 4.224 4.120 -0.000 0.000 0.294 117 V C -0.637 175.460 176.094 0.004 0.000 1.561 117 V CA 0.267 62.572 62.300 0.007 0.000 1.056 117 V CB 1.504 33.329 31.823 0.003 0.000 0.882 117 V HN 0.750 nan 8.190 nan 0.000 0.440 118 T N 3.897 118.456 114.554 0.008 0.000 2.788 118 T HA 0.552 4.902 4.350 -0.000 0.000 0.296 118 T C 0.023 174.732 174.700 0.016 0.000 1.009 118 T CA -0.152 61.951 62.100 0.005 0.000 0.949 118 T CB 1.289 70.160 68.868 0.005 0.000 0.946 118 T HN 0.350 nan 8.240 nan 0.000 0.453 119 I N 1.548 122.128 120.570 0.016 0.000 2.692 119 I HA 0.490 4.660 4.170 -0.000 0.000 0.284 119 I C -0.218 175.926 176.117 0.045 0.000 1.159 119 I CA -0.175 61.151 61.300 0.042 0.000 1.423 119 I CB 0.265 38.306 38.000 0.067 0.000 1.380 119 I HN 0.484 nan 8.210 nan 0.000 0.580 120 M N 5.002 124.634 119.600 0.053 0.000 2.593 120 M HA 0.383 4.863 4.480 -0.000 0.000 0.290 120 M C -2.039 174.293 176.300 0.053 0.000 1.244 120 M CA -1.504 53.825 55.300 0.047 0.000 0.857 120 M CB 1.972 34.593 32.600 0.035 0.000 1.738 120 M HN 0.219 nan 8.290 nan 0.000 0.461 121 P HA -0.254 nan 4.420 nan 0.000 0.218 121 P C 0.735 178.055 177.300 0.034 0.000 1.154 121 P CA 1.790 64.915 63.100 0.043 0.000 0.872 121 P CB -0.093 31.628 31.700 0.035 0.000 0.790 122 K N -1.499 118.920 120.400 0.032 0.000 2.365 122 K HA -0.074 4.246 4.320 -0.000 0.000 0.199 122 K C 1.329 177.947 176.600 0.030 0.000 1.045 122 K CA 1.281 57.585 56.287 0.028 0.000 0.962 122 K CB -0.487 32.030 32.500 0.027 0.000 0.759 122 K HN 0.074 nan 8.250 nan 0.000 0.469 123 D N 1.548 121.970 120.400 0.037 0.000 2.137 123 D HA -0.023 4.617 4.640 -0.000 0.000 0.202 123 D C 2.032 178.348 176.300 0.025 0.000 0.970 123 D CA 0.987 55.009 54.000 0.038 0.000 0.837 123 D CB -0.007 40.824 40.800 0.051 0.000 0.981 123 D HN 0.252 nan 8.370 nan 0.000 0.475 124 I N 0.997 121.583 120.570 0.027 0.000 2.286 124 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 124 I C 2.424 178.537 176.117 -0.007 0.000 1.115 124 I CA 1.095 62.394 61.300 -0.002 0.000 1.392 124 I CB -0.198 37.800 38.000 -0.005 0.000 1.065 124 I HN -0.044 nan 8.210 nan 0.000 0.418 125 Q N 0.233 120.038 119.800 0.007 0.000 2.079 125 Q HA -0.225 4.115 4.340 -0.000 0.000 0.200 125 Q C 2.251 178.253 176.000 0.005 0.000 0.974 125 Q CA 1.417 57.225 55.803 0.008 0.000 0.840 125 Q CB -0.208 28.538 28.738 0.014 0.000 0.898 125 Q HN 0.360 nan 8.270 nan 0.000 0.430 126 L N 0.597 121.824 121.223 0.006 0.000 2.017 126 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 126 L C 2.115 178.979 176.870 -0.011 0.000 1.073 126 L CA 2.159 56.999 54.840 0.000 0.000 0.745 126 L CB -0.876 41.185 42.059 0.003 0.000 0.894 126 L HN 0.152 nan 8.230 nan 0.000 0.432 127 A N -0.227 122.583 122.820 -0.016 0.000 1.883 127 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 127 A C 2.411 179.982 177.584 -0.022 0.000 1.186 127 A CA 2.033 54.053 52.037 -0.028 0.000 0.624 127 A CB -0.586 18.389 19.000 -0.041 0.000 0.822 127 A HN 0.550 nan 8.150 nan 0.000 0.444 128 R N -1.256 119.236 120.500 -0.013 0.000 2.148 128 R HA -0.022 4.318 4.340 -0.000 0.000 0.223 128 R C 2.456 178.761 176.300 0.009 0.000 1.088 128 R CA 1.107 57.211 56.100 0.006 0.000 0.985 128 R CB -0.246 30.066 30.300 0.019 0.000 0.880 128 R HN 0.568 nan 8.270 nan 0.000 0.451 129 R N 1.196 121.697 120.500 0.003 0.000 2.066 129 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 129 R C 2.076 178.375 176.300 -0.001 0.000 1.131 129 R CA 1.313 57.415 56.100 0.003 0.000 0.955 129 R CB -0.125 30.176 30.300 0.002 0.000 0.851 129 R HN 0.141 nan 8.270 nan 0.000 0.432 130 I N 0.255 120.820 120.570 -0.008 0.000 2.394 130 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 130 I C 2.219 178.331 176.117 -0.007 0.000 1.136 130 I CA 1.061 62.354 61.300 -0.012 0.000 1.425 130 I CB -0.153 37.832 38.000 -0.025 0.000 1.079 130 I HN 0.139 nan 8.210 nan 0.000 0.425 131 R N 0.722 121.220 120.500 -0.003 0.000 2.280 131 R HA -0.011 4.329 4.340 -0.000 0.000 0.207 131 R C 1.525 177.833 176.300 0.013 0.000 1.043 131 R CA 0.760 56.863 56.100 0.006 0.000 1.006 131 R CB -0.107 30.202 30.300 0.015 0.000 0.885 131 R HN 0.533 nan 8.270 nan 0.000 0.467 132 G N 0.926 109.732 108.800 0.010 0.000 2.179 132 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 132 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 132 G C -0.222 174.687 174.900 0.015 0.000 0.977 132 G CA 0.013 45.119 45.100 0.010 0.000 0.641 132 G HN 0.399 nan 8.290 nan 0.000 0.533 133 E N 0.259 120.474 120.200 0.024 0.000 2.373 133 E HA 0.569 4.919 4.350 -0.000 0.000 0.267 133 E C 0.810 177.424 176.600 0.022 0.000 1.032 133 E CA 0.089 56.508 56.400 0.031 0.000 0.889 133 E CB 0.547 30.284 29.700 0.062 0.000 0.984 133 E HN 0.511 nan 8.360 nan 0.000 0.425 134 R N 0.998 121.508 120.500 0.016 0.000 2.869 134 R HA 0.755 5.095 4.340 -0.000 0.000 0.263 134 R C -0.773 175.534 176.300 0.012 0.000 1.066 134 R CA -0.455 55.653 56.100 0.013 0.000 0.960 134 R CB 1.709 32.014 30.300 0.009 0.000 1.221 134 R HN 0.670 nan 8.270 nan 0.000 0.474 135 A N 0.000 122.827 122.820 0.012 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.044 52.037 0.012 0.000 0.836 135 A CB 0.000 19.007 19.000 0.012 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486