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 2cv5_1_A DATA FIRST_RESID 38 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEACE AYLVGLFEDT NLCAIHAKRV TIMPKDIQLA RRIRGER 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 0.000 177.288 177.300 -0.021 0.000 1.155 38 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 38 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 39 H N 3.483 122.497 119.070 -0.093 0.000 3.034 39 H HA 0.288 4.844 4.556 0.000 0.000 0.324 39 H C -0.169 175.057 175.328 -0.170 0.000 1.015 39 H CA 0.804 56.758 56.048 -0.156 0.000 1.429 39 H CB 0.928 30.569 29.762 -0.203 0.000 1.429 39 H HN 0.382 nan 8.280 nan 0.000 0.585 40 R N 5.316 125.663 120.500 -0.255 0.000 2.605 40 R HA 0.098 4.439 4.340 0.000 0.000 0.291 40 R C -1.265 174.955 176.300 -0.132 0.000 1.226 40 R CA -0.607 55.444 56.100 -0.082 0.000 0.981 40 R CB 0.434 30.701 30.300 -0.054 0.000 1.215 40 R HN 0.425 nan 8.270 nan 0.000 0.428 41 Y N 2.325 122.693 120.300 0.113 0.000 2.578 41 Y HA 0.072 4.622 4.550 0.000 0.000 0.339 41 Y C 1.088 176.999 175.900 0.019 0.000 1.231 41 Y CA 0.509 58.657 58.100 0.080 0.000 1.461 41 Y CB 0.535 39.059 38.460 0.107 0.000 1.323 41 Y HN 0.303 nan 8.280 nan 0.000 0.590 42 R N 4.230 124.848 120.500 0.198 0.000 2.594 42 R HA 0.180 4.521 4.340 0.000 0.000 0.272 42 R C -2.304 174.047 176.300 0.085 0.000 1.074 42 R CA -1.748 54.410 56.100 0.097 0.000 1.105 42 R CB -0.197 30.142 30.300 0.065 0.000 1.008 42 R HN 0.413 nan 8.270 nan 0.000 0.472 43 P HA -0.083 nan 4.420 nan 0.000 0.262 43 P C 0.455 177.769 177.300 0.023 0.000 1.199 43 P CA 0.833 63.954 63.100 0.036 0.000 0.763 43 P CB 0.882 32.597 31.700 0.025 0.000 0.790 44 G N 3.251 112.059 108.800 0.013 0.000 2.491 44 G HA2 -0.270 3.690 3.960 0.000 0.000 0.203 44 G HA3 -0.270 3.690 3.960 0.000 0.000 0.203 44 G C 1.233 176.121 174.900 -0.019 0.000 1.052 44 G CA 0.326 45.425 45.100 -0.002 0.000 0.675 44 G HN 0.409 nan 8.290 nan 0.000 0.504 45 T N 1.365 115.910 114.554 -0.015 0.000 2.720 45 T HA -0.066 4.285 4.350 0.000 0.000 0.268 45 T C 2.403 177.022 174.700 -0.135 0.000 1.037 45 T CA 2.118 64.181 62.100 -0.060 0.000 1.144 45 T CB -0.216 68.637 68.868 -0.025 0.000 0.864 45 T HN 0.372 nan 8.240 nan 0.000 0.444 46 V N 1.222 121.069 119.914 -0.112 0.000 2.591 46 V HA 0.018 4.138 4.120 0.000 0.000 0.249 46 V C 2.796 178.841 176.094 -0.082 0.000 1.053 46 V CA 1.198 63.418 62.300 -0.134 0.000 1.068 46 V CB -1.023 30.761 31.823 -0.066 0.000 0.689 46 V HN 0.496 nan 8.190 nan 0.000 0.462 47 A N -0.008 122.783 122.820 -0.047 0.000 1.898 47 A HA -0.122 4.198 4.320 0.000 0.000 0.216 47 A C 2.218 179.777 177.584 -0.041 0.000 1.181 47 A CA 1.585 53.603 52.037 -0.031 0.000 0.620 47 A CB -0.461 18.525 19.000 -0.023 0.000 0.819 47 A HN 0.472 nan 8.150 nan 0.000 0.442 48 L N -1.279 119.912 121.223 -0.053 0.000 2.017 48 L HA -0.168 4.172 4.340 0.000 0.000 0.208 48 L C 2.790 179.613 176.870 -0.077 0.000 1.073 48 L CA 1.760 56.567 54.840 -0.055 0.000 0.745 48 L CB -0.392 41.635 42.059 -0.054 0.000 0.894 48 L HN 0.403 nan 8.230 nan 0.000 0.432 49 R N 0.074 120.507 120.500 -0.111 0.000 2.127 49 R HA -0.195 4.145 4.340 0.000 0.000 0.238 49 R C 2.124 178.337 176.300 -0.146 0.000 1.134 49 R CA 1.516 57.532 56.100 -0.140 0.000 0.975 49 R CB -0.035 30.150 30.300 -0.192 0.000 0.865 49 R HN 0.431 nan 8.270 nan 0.000 0.447 50 E N -0.065 120.065 120.200 -0.117 0.000 2.107 50 E HA -0.166 4.184 4.350 0.000 0.000 0.191 50 E C 2.009 178.569 176.600 -0.066 0.000 0.982 50 E CA 1.127 57.456 56.400 -0.118 0.000 0.809 50 E CB -0.027 29.685 29.700 0.020 0.000 0.756 50 E HN 0.428 nan 8.360 nan 0.000 0.459 51 I N 0.938 121.493 120.570 -0.024 0.000 2.226 51 I HA -0.276 3.894 4.170 0.000 0.000 0.245 51 I C 2.500 178.602 176.117 -0.025 0.000 1.100 51 I CA 1.145 62.448 61.300 0.005 0.000 1.374 51 I CB -0.208 37.786 38.000 -0.011 0.000 1.057 51 I HN 0.038 nan 8.210 nan 0.000 0.413 52 R N 0.164 120.625 120.500 -0.066 0.000 2.081 52 R HA -0.165 4.175 4.340 0.000 0.000 0.235 52 R C 2.439 178.675 176.300 -0.106 0.000 1.131 52 R CA 1.164 57.221 56.100 -0.072 0.000 0.960 52 R CB -0.393 29.860 30.300 -0.078 0.000 0.856 52 R HN 0.330 nan 8.270 nan 0.000 0.436 53 R N 0.247 120.628 120.500 -0.198 0.000 2.082 53 R HA -0.184 4.156 4.340 0.000 0.000 0.234 53 R C 1.728 177.856 176.300 -0.288 0.000 1.136 53 R CA 1.778 57.688 56.100 -0.318 0.000 0.935 53 R CB -0.257 29.706 30.300 -0.561 0.000 0.842 53 R HN 0.206 nan 8.270 nan 0.000 0.430 54 Y N 0.717 120.994 120.300 -0.038 0.000 2.439 54 Y HA -0.012 4.538 4.550 0.000 0.000 0.292 54 Y C 2.159 178.041 175.900 -0.030 0.000 1.130 54 Y CA 0.779 58.858 58.100 -0.035 0.000 1.254 54 Y CB -0.084 38.350 38.460 -0.043 0.000 1.000 54 Y HN 0.212 nan 8.280 nan 0.000 0.554 55 Q N -0.141 119.710 119.800 0.085 0.000 2.432 55 Q HA -0.097 4.243 4.340 0.000 0.000 0.205 55 Q C 1.899 177.914 176.000 0.024 0.000 0.945 55 Q CA 0.654 56.486 55.803 0.049 0.000 0.924 55 Q CB 0.122 28.875 28.738 0.025 0.000 1.016 55 Q HN 0.426 nan 8.270 nan 0.000 0.503 56 K N 0.822 121.226 120.400 0.007 0.000 2.323 56 K HA 0.007 4.327 4.320 0.000 0.000 0.197 56 K C 0.740 177.344 176.600 0.005 0.000 1.043 56 K CA 0.348 56.631 56.287 -0.006 0.000 0.997 56 K CB 0.493 32.973 32.500 -0.033 0.000 0.807 56 K HN 0.095 nan 8.250 nan 0.000 0.497 57 S N -0.842 114.875 115.700 0.027 0.000 2.730 57 S HA 0.179 4.649 4.470 0.000 0.000 0.284 57 S C 0.628 175.257 174.600 0.049 0.000 1.153 57 S CA -0.142 58.083 58.200 0.041 0.000 0.995 57 S CB 1.511 64.752 63.200 0.070 0.000 1.058 57 S HN 0.209 nan 8.310 nan 0.000 0.552 58 T N -2.874 111.703 114.554 0.038 0.000 3.144 58 T HA 0.289 4.639 4.350 0.000 0.000 0.290 58 T C -0.325 174.385 174.700 0.017 0.000 0.966 58 T CA -0.386 61.729 62.100 0.025 0.000 0.907 58 T CB -0.436 68.440 68.868 0.014 0.000 1.152 58 T HN 0.701 nan 8.240 nan 0.000 0.532 59 E N 1.721 121.937 120.200 0.027 0.000 2.371 59 E HA 0.549 4.899 4.350 0.000 0.000 0.257 59 E C -0.151 176.440 176.600 -0.016 0.000 1.134 59 E CA -0.878 55.527 56.400 0.009 0.000 0.919 59 E CB 0.375 30.088 29.700 0.021 0.000 1.025 59 E HN 0.319 nan 8.360 nan 0.000 0.438 60 L N 1.530 122.729 121.223 -0.040 0.000 2.456 60 L HA 0.031 4.371 4.340 0.000 0.000 0.272 60 L C 0.754 177.575 176.870 -0.083 0.000 1.189 60 L CA -0.018 54.775 54.840 -0.078 0.000 0.846 60 L CB 0.210 42.206 42.059 -0.105 0.000 1.111 60 L HN 0.572 nan 8.230 nan 0.000 0.475 61 L N 4.014 125.168 121.223 -0.116 0.000 2.616 61 L HA 0.282 4.622 4.340 0.000 0.000 0.229 61 L C 0.364 177.164 176.870 -0.116 0.000 1.110 61 L CA 0.146 54.897 54.840 -0.148 0.000 0.884 61 L CB 0.143 42.068 42.059 -0.224 0.000 1.115 61 L HN 0.488 nan 8.230 nan 0.000 0.481 62 I N -0.143 120.365 120.570 -0.104 0.000 2.460 62 I HA 0.270 4.441 4.170 0.000 0.000 0.298 62 I C 0.210 176.305 176.117 -0.038 0.000 0.989 62 I CA -0.915 60.348 61.300 -0.063 0.000 1.173 62 I CB 1.487 39.447 38.000 -0.067 0.000 1.338 62 I HN -0.071 nan 8.210 nan 0.000 0.456 63 R N 3.726 124.230 120.500 0.006 0.000 2.489 63 R HA 0.029 4.369 4.340 0.000 0.000 0.287 63 R C 1.020 177.355 176.300 0.058 0.000 1.053 63 R CA 0.137 56.250 56.100 0.022 0.000 1.036 63 R CB 0.213 30.529 30.300 0.027 0.000 0.966 63 R HN 0.474 nan 8.270 nan 0.000 0.432 64 K N 2.354 122.781 120.400 0.045 0.000 1.988 64 K HA -0.242 4.078 4.320 0.000 0.000 0.221 64 K C 1.613 178.274 176.600 0.103 0.000 1.053 64 K CA 1.905 58.236 56.287 0.073 0.000 0.959 64 K CB -0.276 32.249 32.500 0.042 0.000 0.728 64 K HN 0.410 nan 8.250 nan 0.000 0.447 65 L N 1.064 122.323 121.223 0.059 0.000 2.013 65 L HA -0.126 4.214 4.340 0.000 0.000 0.212 65 L C -1.246 175.647 176.870 0.038 0.000 1.073 65 L CA 1.921 56.785 54.840 0.040 0.000 0.753 65 L CB -1.189 40.884 42.059 0.023 0.000 0.890 65 L HN 0.200 nan 8.230 nan 0.000 0.432 66 P HA -0.232 nan 4.420 nan 0.000 0.214 66 P C 1.696 179.026 177.300 0.051 0.000 1.163 66 P CA 1.634 64.761 63.100 0.045 0.000 0.889 66 P CB -0.267 31.470 31.700 0.062 0.000 0.790 67 F N 0.513 120.443 119.950 -0.034 0.000 2.046 67 F HA -0.224 4.303 4.527 0.000 0.000 0.297 67 F C 2.573 178.329 175.800 -0.073 0.000 1.123 67 F CA 1.799 59.772 58.000 -0.044 0.000 1.199 67 F CB -1.119 37.859 39.000 -0.038 0.000 0.972 67 F HN -0.133 nan 8.300 nan 0.000 0.474 68 Q N 0.227 119.997 119.800 -0.049 0.000 2.096 68 Q HA -0.315 4.025 4.340 0.000 0.000 0.208 68 Q C 2.564 178.407 176.000 -0.262 0.000 0.993 68 Q CA 2.264 57.956 55.803 -0.184 0.000 0.862 68 Q CB -0.396 28.313 28.738 -0.048 0.000 0.915 68 Q HN 0.432 nan 8.270 nan 0.000 0.416 69 R N -0.079 120.326 120.500 -0.158 0.000 2.091 69 R HA -0.186 4.154 4.340 0.000 0.000 0.238 69 R C 2.375 178.569 176.300 -0.177 0.000 1.136 69 R CA 1.444 57.465 56.100 -0.131 0.000 0.959 69 R CB -0.308 29.950 30.300 -0.071 0.000 0.856 69 R HN 0.374 nan 8.270 nan 0.000 0.437 70 L N 0.508 121.593 121.223 -0.229 0.000 2.093 70 L HA -0.096 4.245 4.340 0.000 0.000 0.208 70 L C 2.022 178.706 176.870 -0.310 0.000 1.085 70 L CA 1.397 56.094 54.840 -0.238 0.000 0.755 70 L CB -0.322 41.594 42.059 -0.239 0.000 0.904 70 L HN -0.041 nan 8.230 nan 0.000 0.435 71 V N 0.106 119.722 119.914 -0.497 0.000 2.295 71 V HA -0.288 3.833 4.120 0.000 0.000 0.246 71 V C 2.766 178.657 176.094 -0.337 0.000 1.049 71 V CA 2.178 64.179 62.300 -0.499 0.000 1.024 71 V CB -0.568 30.819 31.823 -0.728 0.000 0.648 71 V HN 0.471 nan 8.190 nan 0.000 0.447 72 R N -0.302 119.994 120.500 -0.339 0.000 2.083 72 R HA -0.212 4.129 4.340 0.000 0.000 0.237 72 R C 2.413 178.702 176.300 -0.018 0.000 1.137 72 R CA 1.863 57.899 56.100 -0.106 0.000 0.951 72 R CB -0.434 29.827 30.300 -0.065 0.000 0.851 72 R HN 0.631 nan 8.270 nan 0.000 0.434 73 E N 1.110 121.264 120.200 -0.077 0.000 2.049 73 E HA -0.238 4.112 4.350 0.000 0.000 0.198 73 E C 1.973 178.529 176.600 -0.073 0.000 1.007 73 E CA 1.532 57.892 56.400 -0.066 0.000 0.809 73 E CB -0.081 29.570 29.700 -0.081 0.000 0.749 73 E HN 0.308 nan 8.360 nan 0.000 0.450 74 I N 0.955 121.475 120.570 -0.083 0.000 2.163 74 I HA -0.281 3.889 4.170 0.000 0.000 0.243 74 I C 2.683 178.773 176.117 -0.046 0.000 1.085 74 I CA 1.063 62.312 61.300 -0.084 0.000 1.347 74 I CB -0.472 37.511 38.000 -0.028 0.000 1.044 74 I HN 0.190 nan 8.210 nan 0.000 0.408 75 A N 0.187 123.072 122.820 0.109 0.000 1.940 75 A HA -0.317 4.003 4.320 0.000 0.000 0.219 75 A C 2.229 179.897 177.584 0.139 0.000 1.176 75 A CA 2.073 54.272 52.037 0.270 0.000 0.631 75 A CB -0.659 18.625 19.000 0.474 0.000 0.814 75 A HN 0.439 nan 8.150 nan 0.000 0.446 76 Q N 0.500 120.325 119.800 0.042 0.000 2.135 76 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 76 Q C 1.023 176.972 176.000 -0.086 0.000 0.981 76 Q CA 1.951 57.751 55.803 -0.005 0.000 0.856 76 Q CB -0.364 28.362 28.738 -0.019 0.000 0.902 76 Q HN 0.643 nan 8.270 nan 0.000 0.425 77 D N -1.106 119.150 120.400 -0.241 0.000 2.392 77 D HA -0.090 4.550 4.640 0.000 0.000 0.228 77 D C 0.355 176.369 176.300 -0.477 0.000 1.003 77 D CA 0.582 54.347 54.000 -0.392 0.000 0.917 77 D CB 0.152 40.628 40.800 -0.541 0.000 0.890 77 D HN 0.289 nan 8.370 nan 0.000 0.532 78 F N 0.127 120.080 119.950 0.005 0.000 2.537 78 F HA 0.226 4.754 4.527 0.000 0.000 0.275 78 F C 0.926 176.722 175.800 -0.007 0.000 0.947 78 F CA -0.150 57.850 58.000 -0.000 0.000 1.238 78 F CB 0.203 39.205 39.000 0.003 0.000 1.071 78 F HN -0.318 nan 8.300 nan 0.000 0.749 79 K N 0.217 120.731 120.400 0.191 0.000 2.435 79 K HA 0.508 4.828 4.320 0.000 0.000 0.251 79 K C -0.540 176.088 176.600 0.045 0.000 0.954 79 K CA -0.453 55.885 56.287 0.086 0.000 0.820 79 K CB 1.522 34.053 32.500 0.053 0.000 1.292 79 K HN 0.154 nan 8.250 nan 0.000 0.436 80 T N -0.474 114.091 114.554 0.018 0.000 2.936 80 T HA 0.315 4.665 4.350 0.000 0.000 0.282 80 T C -0.382 174.315 174.700 -0.006 0.000 1.003 80 T CA -0.495 61.609 62.100 0.007 0.000 1.005 80 T CB 0.740 69.610 68.868 0.003 0.000 1.097 80 T HN 0.694 nan 8.240 nan 0.000 0.532 81 D N 0.040 120.440 120.400 -0.001 0.000 2.813 81 D HA -0.139 4.502 4.640 0.000 0.000 0.218 81 D C -0.689 175.596 176.300 -0.026 0.000 1.240 81 D CA 0.531 54.528 54.000 -0.005 0.000 0.644 81 D CB -1.225 39.572 40.800 -0.006 0.000 0.966 81 D HN 0.523 nan 8.370 nan 0.000 0.398 82 L N 0.647 121.846 121.223 -0.040 0.000 2.360 82 L HA 0.533 4.874 4.340 0.000 0.000 0.271 82 L C 1.122 177.913 176.870 -0.132 0.000 1.057 82 L CA -0.766 53.995 54.840 -0.131 0.000 0.803 82 L CB 1.323 43.242 42.059 -0.234 0.000 1.207 82 L HN 0.015 nan 8.230 nan 0.000 0.445 83 R N 1.308 121.688 120.500 -0.201 0.000 2.732 83 R HA 0.600 4.940 4.340 0.000 0.000 0.278 83 R C -1.512 174.635 176.300 -0.254 0.000 0.976 83 R CA -0.510 55.526 56.100 -0.106 0.000 0.963 83 R CB 1.797 32.068 30.300 -0.049 0.000 1.150 83 R HN 0.251 nan 8.270 nan 0.000 0.478 84 F N 0.582 120.538 119.950 0.010 0.000 2.520 84 F HA 0.313 4.840 4.527 0.000 0.000 0.322 84 F C 0.381 176.191 175.800 0.018 0.000 1.103 84 F CA -0.650 57.359 58.000 0.014 0.000 0.926 84 F CB 2.104 41.113 39.000 0.014 0.000 1.154 84 F HN 0.225 nan 8.300 nan 0.000 0.453 85 Q N 0.956 120.884 119.800 0.214 0.000 2.327 85 Q HA 0.117 4.458 4.340 0.000 0.000 0.254 85 Q C 1.260 177.347 176.000 0.144 0.000 0.952 85 Q CA 0.014 55.898 55.803 0.134 0.000 0.884 85 Q CB 1.675 30.468 28.738 0.091 0.000 1.224 85 Q HN 0.879 nan 8.270 nan 0.000 0.422 86 S N 1.527 117.286 115.700 0.099 0.000 2.369 86 S HA -0.241 4.229 4.470 0.000 0.000 0.225 86 S C 1.836 176.484 174.600 0.080 0.000 1.043 86 S CA 2.352 60.600 58.200 0.080 0.000 1.074 86 S CB -0.322 62.912 63.200 0.057 0.000 0.962 86 S HN 0.800 nan 8.310 nan 0.000 0.433 87 S N 1.659 117.401 115.700 0.071 0.000 2.419 87 S HA 0.068 4.538 4.470 0.000 0.000 0.233 87 S C 2.066 176.716 174.600 0.083 0.000 1.016 87 S CA 1.164 59.402 58.200 0.064 0.000 0.974 87 S CB -0.970 62.260 63.200 0.051 0.000 0.786 87 S HN 0.816 nan 8.310 nan 0.000 0.492 88 A N 1.367 124.256 122.820 0.115 0.000 1.930 88 A HA 0.116 4.437 4.320 0.000 0.000 0.217 88 A C 2.372 180.047 177.584 0.151 0.000 1.175 88 A CA 1.495 53.623 52.037 0.150 0.000 0.627 88 A CB -0.940 18.196 19.000 0.227 0.000 0.815 88 A HN 0.462 nan 8.150 nan 0.000 0.443 89 V N -0.209 119.781 119.914 0.127 0.000 2.548 89 V HA -0.205 3.915 4.120 0.000 0.000 0.249 89 V C 2.572 178.764 176.094 0.164 0.000 1.055 89 V CA 1.655 64.018 62.300 0.104 0.000 1.065 89 V CB -0.571 31.270 31.823 0.029 0.000 0.681 89 V HN 0.471 nan 8.190 nan 0.000 0.462 90 M N -0.155 119.504 119.600 0.098 0.000 2.200 90 M HA -0.015 4.465 4.480 0.000 0.000 0.265 90 M C 2.396 178.718 176.300 0.036 0.000 1.066 90 M CA 1.878 57.208 55.300 0.049 0.000 1.127 90 M CB -1.404 31.214 32.600 0.031 0.000 1.379 90 M HN 0.384 nan 8.290 nan 0.000 0.420 91 A N 0.378 123.235 122.820 0.062 0.000 1.877 91 A HA -0.132 4.188 4.320 0.000 0.000 0.216 91 A C 2.301 179.925 177.584 0.067 0.000 1.186 91 A CA 1.343 53.412 52.037 0.054 0.000 0.620 91 A CB -0.964 18.073 19.000 0.063 0.000 0.822 91 A HN 0.449 nan 8.150 nan 0.000 0.443 92 L N -0.971 120.326 121.223 0.123 0.000 2.083 92 L HA -0.235 4.106 4.340 0.000 0.000 0.209 92 L C 2.898 179.867 176.870 0.165 0.000 1.083 92 L CA 1.671 56.620 54.840 0.181 0.000 0.752 92 L CB -0.385 41.827 42.059 0.254 0.000 0.899 92 L HN 0.540 nan 8.230 nan 0.000 0.433 93 Q N -0.439 119.367 119.800 0.010 0.000 2.123 93 Q HA -0.183 4.157 4.340 0.000 0.000 0.199 93 Q C 2.090 177.928 176.000 -0.270 0.000 0.966 93 Q CA 1.034 56.520 55.803 -0.528 0.000 0.845 93 Q CB 0.224 28.486 28.738 -0.792 0.000 0.907 93 Q HN 0.437 nan 8.270 nan 0.000 0.439 94 E N 0.253 120.382 120.200 -0.119 0.000 2.077 94 E HA -0.173 4.178 4.350 0.000 0.000 0.193 94 E C 1.835 178.420 176.600 -0.025 0.000 0.989 94 E CA 1.109 57.469 56.400 -0.067 0.000 0.800 94 E CB -0.242 29.441 29.700 -0.028 0.000 0.746 94 E HN 0.389 nan 8.360 nan 0.000 0.452 95 A N 0.989 123.813 122.820 0.005 0.000 1.902 95 A HA -0.187 4.133 4.320 0.000 0.000 0.217 95 A C 2.660 180.291 177.584 0.079 0.000 1.181 95 A CA 1.470 53.533 52.037 0.043 0.000 0.623 95 A CB -0.939 18.088 19.000 0.044 0.000 0.818 95 A HN 0.336 nan 8.150 nan 0.000 0.443 96 C N -0.429 118.910 119.300 0.064 0.000 2.436 96 C HA -0.100 4.360 4.460 0.000 0.000 0.277 96 C C 2.701 177.757 174.990 0.111 0.000 1.241 96 C CA 1.121 60.212 59.018 0.121 0.000 1.721 96 C CB -1.261 26.551 27.740 0.119 0.000 2.043 96 C HN 0.653 nan 8.230 nan 0.000 0.472 97 E N 1.137 121.336 120.200 -0.001 0.000 2.058 97 E HA -0.210 4.140 4.350 0.000 0.000 0.194 97 E C 2.403 179.022 176.600 0.032 0.000 0.997 97 E CA 1.540 57.936 56.400 -0.006 0.000 0.801 97 E CB -0.468 29.190 29.700 -0.071 0.000 0.746 97 E HN 0.676 nan 8.360 nan 0.000 0.450 98 A N 1.225 124.068 122.820 0.038 0.000 1.908 98 A HA -0.232 4.088 4.320 0.000 0.000 0.218 98 A C 2.111 179.734 177.584 0.066 0.000 1.181 98 A CA 1.665 53.730 52.037 0.046 0.000 0.627 98 A CB -0.898 18.131 19.000 0.049 0.000 0.818 98 A HN 0.405 nan 8.150 nan 0.000 0.445 99 Y N 0.538 120.832 120.300 -0.009 0.000 2.181 99 Y HA -0.142 4.408 4.550 0.000 0.000 0.288 99 Y C 1.906 177.784 175.900 -0.037 0.000 1.146 99 Y CA 1.880 59.969 58.100 -0.018 0.000 1.164 99 Y CB -0.314 38.136 38.460 -0.016 0.000 0.982 99 Y HN 0.209 nan 8.280 nan 0.000 0.515 100 L N -1.255 119.885 121.223 -0.138 0.000 2.093 100 L HA -0.176 4.164 4.340 0.000 0.000 0.208 100 L C 2.373 179.161 176.870 -0.137 0.000 1.085 100 L CA 0.870 55.548 54.840 -0.271 0.000 0.755 100 L CB -0.748 41.301 42.059 -0.017 0.000 0.904 100 L HN 0.104 nan 8.230 nan 0.000 0.435 101 V N 0.420 120.346 119.914 0.020 0.000 2.295 101 V HA -0.225 3.895 4.120 0.000 0.000 0.246 101 V C 2.634 178.742 176.094 0.024 0.000 1.049 101 V CA 2.128 64.487 62.300 0.098 0.000 1.024 101 V CB -1.216 30.638 31.823 0.052 0.000 0.648 101 V HN 0.569 nan 8.190 nan 0.000 0.447 102 G N -0.347 108.409 108.800 -0.072 0.000 2.418 102 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 102 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 102 G C 1.566 176.375 174.900 -0.152 0.000 1.158 102 G CA 1.060 46.107 45.100 -0.088 0.000 0.771 102 G HN 0.433 nan 8.290 nan 0.000 0.545 103 L N -0.351 120.668 121.223 -0.340 0.000 2.046 103 L HA 0.169 4.510 4.340 0.000 0.000 0.208 103 L C 2.366 179.078 176.870 -0.263 0.000 1.077 103 L CA 1.379 55.973 54.840 -0.410 0.000 0.747 103 L CB -0.694 40.930 42.059 -0.724 0.000 0.896 103 L HN 0.162 nan 8.230 nan 0.000 0.432 104 F N 0.353 120.217 119.950 -0.144 0.000 2.293 104 F HA -0.107 4.420 4.527 0.000 0.000 0.300 104 F C 2.380 178.142 175.800 -0.063 0.000 1.086 104 F CA 1.196 59.144 58.000 -0.087 0.000 1.375 104 F CB -0.459 38.497 39.000 -0.074 0.000 1.045 104 F HN 0.262 nan 8.300 nan 0.000 0.516 105 E N -0.214 120.052 120.200 0.110 0.000 2.072 105 E HA -0.169 4.181 4.350 0.000 0.000 0.190 105 E C 1.674 178.292 176.600 0.030 0.000 0.982 105 E CA 1.282 57.717 56.400 0.058 0.000 0.803 105 E CB -0.136 29.580 29.700 0.027 0.000 0.755 105 E HN 0.276 nan 8.360 nan 0.000 0.453 106 D N 0.132 120.529 120.400 -0.004 0.000 2.117 106 D HA -0.091 4.549 4.640 0.000 0.000 0.198 106 D C 1.949 178.246 176.300 -0.005 0.000 0.982 106 D CA 1.158 55.147 54.000 -0.018 0.000 0.828 106 D CB -0.433 40.338 40.800 -0.049 0.000 0.967 106 D HN 0.055 nan 8.370 nan 0.000 0.464 107 T N 0.788 115.344 114.554 0.004 0.000 2.684 107 T HA -0.180 4.170 4.350 0.000 0.000 0.267 107 T C 1.744 176.480 174.700 0.059 0.000 1.036 107 T CA 1.350 63.468 62.100 0.030 0.000 1.148 107 T CB -0.335 68.572 68.868 0.065 0.000 0.863 107 T HN 0.056 nan 8.240 nan 0.000 0.436 108 N N 0.862 119.608 118.700 0.077 0.000 2.149 108 N HA 0.003 4.743 4.740 0.000 0.000 0.188 108 N C 1.691 177.231 175.510 0.050 0.000 1.019 108 N CA 0.943 54.031 53.050 0.063 0.000 0.857 108 N CB -0.450 38.071 38.487 0.057 0.000 0.997 108 N HN 0.350 nan 8.380 nan 0.000 0.426 109 L N -0.736 120.511 121.223 0.040 0.000 2.141 109 L HA -0.160 4.180 4.340 0.000 0.000 0.209 109 L C 2.185 179.091 176.870 0.059 0.000 1.094 109 L CA 0.662 55.527 54.840 0.042 0.000 0.763 109 L CB -0.346 41.724 42.059 0.019 0.000 0.908 109 L HN 0.317 nan 8.230 nan 0.000 0.437 110 C N -0.533 118.790 119.300 0.038 0.000 2.457 110 C HA -0.029 4.431 4.460 0.000 0.000 0.278 110 C C 3.092 178.135 174.990 0.089 0.000 1.309 110 C CA 0.581 59.625 59.018 0.043 0.000 1.735 110 C CB -0.836 26.909 27.740 0.008 0.000 1.992 110 C HN 0.598 nan 8.230 nan 0.000 0.493 111 A N 0.749 123.611 122.820 0.070 0.000 1.855 111 A HA -0.078 4.243 4.320 0.000 0.000 0.215 111 A C 1.979 179.604 177.584 0.067 0.000 1.191 111 A CA 1.444 53.519 52.037 0.064 0.000 0.613 111 A CB -0.608 18.423 19.000 0.052 0.000 0.829 111 A HN 0.558 nan 8.150 nan 0.000 0.442 112 I N -0.933 119.678 120.570 0.068 0.000 2.361 112 I HA -0.260 3.910 4.170 0.000 0.000 0.251 112 I C 2.479 178.640 176.117 0.074 0.000 1.133 112 I CA 1.435 62.769 61.300 0.057 0.000 1.413 112 I CB -0.460 37.570 38.000 0.050 0.000 1.073 112 I HN 0.527 nan 8.210 nan 0.000 0.424 113 H N 1.340 120.415 119.070 0.008 0.000 2.457 113 H HA -0.010 4.546 4.556 0.000 0.000 0.294 113 H C 1.795 177.127 175.328 0.007 0.000 1.064 113 H CA 1.373 57.425 56.048 0.007 0.000 1.330 113 H CB 0.411 30.177 29.762 0.007 0.000 1.395 113 H HN 0.335 nan 8.280 nan 0.000 0.541 114 A N 0.788 123.648 122.820 0.067 0.000 2.462 114 A HA 0.143 4.463 4.320 0.000 0.000 0.261 114 A C 0.678 178.256 177.584 -0.011 0.000 1.323 114 A CA -0.181 51.867 52.037 0.018 0.000 0.913 114 A CB 0.041 19.079 19.000 0.063 0.000 1.028 114 A HN 0.340 nan 8.150 nan 0.000 0.511 115 K N -0.881 119.504 120.400 -0.026 0.000 3.341 115 K HA -0.171 4.149 4.320 0.000 0.000 0.305 115 K C -0.092 176.507 176.600 -0.003 0.000 1.270 115 K CA 1.107 57.381 56.287 -0.021 0.000 0.897 115 K CB -1.626 30.857 32.500 -0.028 0.000 1.264 115 K HN 0.739 nan 8.250 nan 0.000 0.468 116 R N -0.671 119.835 120.500 0.010 0.000 2.875 116 R HA 0.572 4.913 4.340 0.000 0.000 0.251 116 R C 1.127 177.436 176.300 0.016 0.000 1.123 116 R CA -0.681 55.427 56.100 0.014 0.000 1.064 116 R CB 1.310 31.622 30.300 0.020 0.000 1.205 116 R HN -0.097 nan 8.270 nan 0.000 0.503 117 V N 0.140 120.063 119.914 0.014 0.000 3.398 117 V HA 0.094 4.214 4.120 0.000 0.000 0.298 117 V C -0.465 175.637 176.094 0.013 0.000 1.496 117 V CA 0.387 62.694 62.300 0.012 0.000 1.044 117 V CB 1.397 33.224 31.823 0.007 0.000 0.880 117 V HN 0.766 nan 8.190 nan 0.000 0.443 118 T N 3.751 118.315 114.554 0.017 0.000 2.770 118 T HA 0.585 4.935 4.350 0.000 0.000 0.283 118 T C -0.042 174.676 174.700 0.030 0.000 0.988 118 T CA -0.152 61.958 62.100 0.017 0.000 0.957 118 T CB 1.603 70.480 68.868 0.015 0.000 0.930 118 T HN 0.320 nan 8.240 nan 0.000 0.443 119 I N 1.289 121.881 120.570 0.038 0.000 2.575 119 I HA 0.593 4.763 4.170 0.000 0.000 0.285 119 I C -0.277 175.876 176.117 0.059 0.000 1.085 119 I CA -0.526 60.812 61.300 0.062 0.000 1.403 119 I CB 0.449 38.513 38.000 0.106 0.000 1.409 119 I HN 0.483 nan 8.210 nan 0.000 0.557 120 M N 4.600 124.234 119.600 0.057 0.000 2.658 120 M HA 0.404 4.884 4.480 0.000 0.000 0.295 120 M C -2.065 174.263 176.300 0.046 0.000 1.248 120 M CA -1.481 53.848 55.300 0.048 0.000 0.843 120 M CB 1.937 34.558 32.600 0.036 0.000 1.749 120 M HN 0.222 nan 8.290 nan 0.000 0.464 121 P HA -0.203 nan 4.420 nan 0.000 0.217 121 P C 1.062 178.374 177.300 0.021 0.000 1.151 121 P CA 1.449 64.567 63.100 0.030 0.000 0.849 121 P CB 0.070 31.786 31.700 0.026 0.000 0.787 122 K N -0.335 120.078 120.400 0.023 0.000 2.103 122 K HA -0.203 4.117 4.320 0.000 0.000 0.207 122 K C 1.478 178.088 176.600 0.018 0.000 1.048 122 K CA 1.799 58.098 56.287 0.019 0.000 0.930 122 K CB -0.391 32.123 32.500 0.023 0.000 0.716 122 K HN 0.058 nan 8.250 nan 0.000 0.444 123 D N 0.577 120.991 120.400 0.024 0.000 2.123 123 D HA -0.111 4.529 4.640 0.000 0.000 0.200 123 D C 1.990 178.291 176.300 0.003 0.000 0.976 123 D CA 1.103 55.116 54.000 0.022 0.000 0.831 123 D CB -0.096 40.728 40.800 0.040 0.000 0.974 123 D HN 0.302 nan 8.370 nan 0.000 0.469 124 I N 0.858 121.426 120.570 -0.003 0.000 2.286 124 I HA -0.279 3.891 4.170 0.000 0.000 0.248 124 I C 2.430 178.527 176.117 -0.034 0.000 1.115 124 I CA 1.075 62.350 61.300 -0.042 0.000 1.392 124 I CB -0.164 37.801 38.000 -0.059 0.000 1.065 124 I HN -0.042 nan 8.210 nan 0.000 0.418 125 Q N 0.184 119.976 119.800 -0.014 0.000 2.046 125 Q HA -0.225 4.115 4.340 0.000 0.000 0.200 125 Q C 2.243 178.237 176.000 -0.010 0.000 0.975 125 Q CA 1.460 57.258 55.803 -0.008 0.000 0.836 125 Q CB -0.204 28.534 28.738 0.001 0.000 0.896 125 Q HN 0.354 nan 8.270 nan 0.000 0.428 126 L N 0.518 121.735 121.223 -0.010 0.000 2.017 126 L HA -0.144 4.196 4.340 0.000 0.000 0.208 126 L C 2.108 178.963 176.870 -0.025 0.000 1.073 126 L CA 2.162 56.992 54.840 -0.015 0.000 0.745 126 L CB -0.851 41.198 42.059 -0.016 0.000 0.894 126 L HN 0.162 nan 8.230 nan 0.000 0.432 127 A N -0.375 122.426 122.820 -0.031 0.000 1.908 127 A HA -0.224 4.096 4.320 0.000 0.000 0.218 127 A C 2.399 179.965 177.584 -0.031 0.000 1.181 127 A CA 1.925 53.939 52.037 -0.039 0.000 0.627 127 A CB -0.552 18.416 19.000 -0.053 0.000 0.818 127 A HN 0.550 nan 8.150 nan 0.000 0.445 128 R N -1.465 119.021 120.500 -0.024 0.000 2.153 128 R HA -0.001 4.340 4.340 0.000 0.000 0.218 128 R C 2.371 178.672 176.300 0.002 0.000 1.072 128 R CA 1.087 57.186 56.100 -0.002 0.000 0.990 128 R CB -0.188 30.116 30.300 0.007 0.000 0.889 128 R HN 0.471 nan 8.270 nan 0.000 0.452 129 R N 1.361 121.858 120.500 -0.006 0.000 2.070 129 R HA -0.036 4.304 4.340 0.000 0.000 0.233 129 R C 1.996 178.292 176.300 -0.007 0.000 1.137 129 R CA 1.447 57.545 56.100 -0.004 0.000 0.945 129 R CB -0.263 30.032 30.300 -0.007 0.000 0.845 129 R HN 0.131 nan 8.270 nan 0.000 0.430 130 I N -0.008 120.554 120.570 -0.014 0.000 2.493 130 I HA -0.186 3.985 4.170 0.000 0.000 0.254 130 I C 1.927 178.038 176.117 -0.009 0.000 1.160 130 I CA 1.034 62.324 61.300 -0.016 0.000 1.445 130 I CB -0.183 37.799 38.000 -0.029 0.000 1.086 130 I HN 0.141 nan 8.210 nan 0.000 0.433 131 R N 0.883 121.381 120.500 -0.004 0.000 2.339 131 R HA 0.027 4.368 4.340 0.000 0.000 0.199 131 R C 1.399 177.707 176.300 0.012 0.000 1.018 131 R CA 0.675 56.779 56.100 0.007 0.000 1.036 131 R CB -0.076 30.236 30.300 0.020 0.000 0.899 131 R HN 0.508 nan 8.270 nan 0.000 0.473 132 G N 0.962 109.766 108.800 0.007 0.000 2.148 132 G HA2 -0.305 3.655 3.960 0.000 0.000 0.254 132 G HA3 -0.305 3.655 3.960 0.000 0.000 0.254 132 G C 0.421 175.328 174.900 0.011 0.000 0.981 132 G CA 0.370 45.474 45.100 0.007 0.000 0.670 132 G HN 0.457 nan 8.290 nan 0.000 0.528 133 E N -0.654 119.558 120.200 0.019 0.000 2.502 133 E HA 0.172 4.522 4.350 0.000 0.000 0.194 133 E C 1.479 178.088 176.600 0.015 0.000 1.062 133 E CA 0.398 56.812 56.400 0.023 0.000 0.867 133 E CB 0.251 29.980 29.700 0.049 0.000 0.888 133 E HN 0.615 nan 8.360 nan 0.000 0.510 134 R N 0.000 120.506 120.500 0.010 0.000 2.786 134 R HA 0.000 4.340 4.340 0.000 0.000 0.208 134 R CA 0.000 56.104 56.100 0.007 0.000 0.921 134 R CB 0.000 30.305 30.300 0.008 0.000 0.687 134 R HN 0.000 nan 8.270 nan 0.000 0.535