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 1ggq_1_C DATA FIRST_RESID 39 DATA SEQUENCE GPNLTEISKK ITDSNAVLLA VKEVEALLSS IDEIAAKAIG KKIHQNNGLD DATA SEQUENCE TENNHNGSLL AGAYAISTLI KQKLDGLKNE GLKEKIDAAK KCSETFTNKL DATA SEQUENCE KEKHTDLGKE GVTDADAKEA ILKTNGTKTK GAEELGKLFE SVEVLSKAAK DATA SEQUENCE EMLANSVKEL TS 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 39 G HA2 0.000 nan 3.960 nan 0.000 0.244 39 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 39 G C 0.000 174.900 174.900 -0.001 0.000 0.946 39 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 40 P HA 0.195 nan 4.420 nan 0.000 0.271 40 P C -0.305 176.994 177.300 -0.001 0.000 1.220 40 P CA -0.381 62.718 63.100 -0.001 0.000 0.768 40 P CB 1.199 32.899 31.700 -0.001 0.000 0.848 41 N N 2.469 121.169 118.700 -0.001 0.000 2.605 41 N HA 0.024 4.764 4.740 0.000 0.000 0.258 41 N C 0.778 176.288 175.510 -0.001 0.000 1.156 41 N CA -0.551 52.498 53.050 -0.001 0.000 1.008 41 N CB 0.005 38.491 38.487 -0.001 0.000 1.354 41 N HN 0.238 nan 8.380 nan 0.000 0.509 42 L N 2.390 123.612 121.223 -0.001 0.000 2.447 42 L HA -0.140 4.200 4.340 0.000 0.000 0.225 42 L C 2.201 179.070 176.870 -0.001 0.000 1.148 42 L CA 1.320 56.159 54.840 -0.001 0.000 0.808 42 L CB -0.654 41.404 42.059 -0.001 0.000 0.928 42 L HN 0.542 nan 8.230 nan 0.000 0.448 43 T N -1.426 113.127 114.554 -0.001 0.000 2.809 43 T HA -0.077 4.273 4.350 0.000 0.000 0.260 43 T C 1.741 176.441 174.700 -0.001 0.000 1.039 43 T CA 1.133 63.232 62.100 -0.001 0.000 1.141 43 T CB 0.036 68.903 68.868 -0.001 0.000 0.869 43 T HN 0.407 nan 8.240 nan 0.000 0.437 44 E N 0.718 120.917 120.200 -0.001 0.000 2.076 44 E HA 0.068 4.418 4.350 0.000 0.000 0.190 44 E C 2.187 178.786 176.600 -0.001 0.000 0.979 44 E CA 0.611 57.010 56.400 -0.001 0.000 0.807 44 E CB -0.168 29.532 29.700 -0.001 0.000 0.761 44 E HN 0.418 nan 8.360 nan 0.000 0.454 45 I N 1.048 121.617 120.570 -0.001 0.000 2.335 45 I HA -0.266 3.904 4.170 0.000 0.000 0.251 45 I C 2.616 178.733 176.117 -0.001 0.000 1.129 45 I CA 0.709 62.008 61.300 -0.001 0.000 1.402 45 I CB -0.229 37.771 38.000 -0.001 0.000 1.069 45 I HN 0.078 nan 8.210 nan 0.000 0.424 46 S N 0.685 116.384 115.700 -0.001 0.000 2.368 46 S HA -0.222 4.248 4.470 0.000 0.000 0.224 46 S C 2.105 176.704 174.600 -0.002 0.000 1.029 46 S CA 1.461 59.660 58.200 -0.001 0.000 0.988 46 S CB -0.102 63.097 63.200 -0.001 0.000 0.838 46 S HN 0.338 nan 8.310 nan 0.000 0.462 47 K N 0.562 120.961 120.400 -0.002 0.000 2.288 47 K HA 0.016 4.336 4.320 0.000 0.000 0.201 47 K C 2.172 178.771 176.600 -0.002 0.000 1.048 47 K CA 0.825 57.111 56.287 -0.002 0.000 0.956 47 K CB -0.072 32.427 32.500 -0.002 0.000 0.746 47 K HN 0.269 nan 8.250 nan 0.000 0.461 48 K N 0.604 121.003 120.400 -0.002 0.000 2.103 48 K HA -0.023 4.297 4.320 0.000 0.000 0.204 48 K C 1.874 178.472 176.600 -0.003 0.000 1.052 48 K CA 0.816 57.102 56.287 -0.002 0.000 0.945 48 K CB 0.099 32.598 32.500 -0.002 0.000 0.722 48 K HN 0.108 nan 8.250 nan 0.000 0.443 49 I N 0.302 120.870 120.570 -0.002 0.000 2.233 49 I HA -0.211 3.959 4.170 0.000 0.000 0.243 49 I C 2.048 178.163 176.117 -0.003 0.000 1.093 49 I CA 1.100 62.398 61.300 -0.002 0.000 1.380 49 I CB -0.323 37.675 38.000 -0.002 0.000 1.067 49 I HN 0.162 nan 8.210 nan 0.000 0.413 50 T N 0.364 114.916 114.554 -0.003 0.000 2.720 50 T HA -0.181 4.169 4.350 0.000 0.000 0.268 50 T C 1.424 176.122 174.700 -0.003 0.000 1.037 50 T CA 1.686 63.784 62.100 -0.003 0.000 1.144 50 T CB -0.261 68.605 68.868 -0.002 0.000 0.864 50 T HN 0.290 nan 8.240 nan 0.000 0.444 51 D N 1.023 121.421 120.400 -0.003 0.000 2.091 51 D HA -0.050 4.590 4.640 0.000 0.000 0.199 51 D C 2.537 178.834 176.300 -0.005 0.000 0.980 51 D CA 1.530 55.528 54.000 -0.004 0.000 0.831 51 D CB -0.608 40.189 40.800 -0.004 0.000 0.987 51 D HN 0.473 nan 8.370 nan 0.000 0.460 52 S N 0.359 116.056 115.700 -0.004 0.000 2.399 52 S HA -0.197 4.273 4.470 0.000 0.000 0.231 52 S C 1.794 176.391 174.600 -0.006 0.000 1.022 52 S CA 1.318 59.515 58.200 -0.005 0.000 0.983 52 S CB -0.441 62.756 63.200 -0.004 0.000 0.803 52 S HN 0.115 nan 8.310 nan 0.000 0.480 53 N N 2.215 120.912 118.700 -0.005 0.000 2.216 53 N HA 0.098 4.838 4.740 0.000 0.000 0.183 53 N C 1.778 177.284 175.510 -0.006 0.000 1.017 53 N CA 1.290 54.337 53.050 -0.005 0.000 0.861 53 N CB -0.660 37.825 38.487 -0.004 0.000 0.986 53 N HN 0.507 nan 8.380 nan 0.000 0.428 54 A N -0.149 122.668 122.820 -0.006 0.000 1.902 54 A HA -0.053 4.267 4.320 0.000 0.000 0.217 54 A C 2.332 179.911 177.584 -0.009 0.000 1.181 54 A CA 1.423 53.456 52.037 -0.007 0.000 0.623 54 A CB -0.821 18.175 19.000 -0.006 0.000 0.818 54 A HN 0.168 nan 8.150 nan 0.000 0.443 55 V N -0.223 119.686 119.914 -0.009 0.000 2.343 55 V HA -0.226 3.894 4.120 0.000 0.000 0.247 55 V C 2.480 178.567 176.094 -0.013 0.000 1.051 55 V CA 1.902 64.196 62.300 -0.011 0.000 1.036 55 V CB -0.797 31.020 31.823 -0.010 0.000 0.654 55 V HN 0.587 nan 8.190 nan 0.000 0.451 56 L N -0.450 120.766 121.223 -0.011 0.000 2.012 56 L HA -0.160 4.180 4.340 0.000 0.000 0.210 56 L C 2.186 179.048 176.870 -0.014 0.000 1.073 56 L CA 1.933 56.766 54.840 -0.012 0.000 0.748 56 L CB -0.716 41.338 42.059 -0.009 0.000 0.891 56 L HN 0.167 nan 8.230 nan 0.000 0.431 57 L N -0.206 121.010 121.223 -0.012 0.000 2.042 57 L HA -0.153 4.187 4.340 0.000 0.000 0.210 57 L C 2.677 179.538 176.870 -0.016 0.000 1.076 57 L CA 2.051 56.884 54.840 -0.012 0.000 0.749 57 L CB -1.445 40.608 42.059 -0.009 0.000 0.893 57 L HN 0.360 nan 8.230 nan 0.000 0.432 58 A N -1.210 121.600 122.820 -0.016 0.000 1.908 58 A HA -0.161 4.159 4.320 0.000 0.000 0.218 58 A C 2.365 179.933 177.584 -0.026 0.000 1.181 58 A CA 2.025 54.051 52.037 -0.019 0.000 0.627 58 A CB -0.920 18.070 19.000 -0.017 0.000 0.818 58 A HN 0.226 nan 8.150 nan 0.000 0.445 59 V N -0.269 119.629 119.914 -0.027 0.000 2.358 59 V HA -0.191 3.929 4.120 0.000 0.000 0.246 59 V C 2.506 178.574 176.094 -0.042 0.000 1.047 59 V CA 2.288 64.567 62.300 -0.036 0.000 1.035 59 V CB -0.589 31.215 31.823 -0.032 0.000 0.658 59 V HN 0.459 nan 8.190 nan 0.000 0.452 60 K N 0.422 120.803 120.400 -0.032 0.000 2.152 60 K HA -0.210 4.110 4.320 0.000 0.000 0.206 60 K C 2.126 178.706 176.600 -0.034 0.000 1.048 60 K CA 1.649 57.918 56.287 -0.030 0.000 0.933 60 K CB -0.325 32.164 32.500 -0.019 0.000 0.721 60 K HN 0.637 nan 8.250 nan 0.000 0.447 61 E N -0.342 119.839 120.200 -0.031 0.000 2.077 61 E HA -0.153 4.197 4.350 0.000 0.000 0.193 61 E C 1.617 178.191 176.600 -0.044 0.000 0.989 61 E CA 1.289 57.671 56.400 -0.030 0.000 0.800 61 E CB 0.108 29.793 29.700 -0.024 0.000 0.746 61 E HN 0.059 nan 8.360 nan 0.000 0.452 62 V N 1.203 121.082 119.914 -0.058 0.000 2.427 62 V HA -0.226 3.894 4.120 0.000 0.000 0.248 62 V C 2.363 178.382 176.094 -0.126 0.000 1.051 62 V CA 2.152 64.402 62.300 -0.083 0.000 1.048 62 V CB -0.564 31.207 31.823 -0.086 0.000 0.666 62 V HN 0.346 nan 8.190 nan 0.000 0.456 63 E N 0.207 120.336 120.200 -0.118 0.000 2.051 63 E HA -0.216 4.134 4.350 0.000 0.000 0.192 63 E C 2.284 178.821 176.600 -0.105 0.000 0.991 63 E CA 1.353 57.665 56.400 -0.147 0.000 0.799 63 E CB -0.250 29.397 29.700 -0.088 0.000 0.748 63 E HN 0.569 nan 8.360 nan 0.000 0.449 64 A N 0.796 123.583 122.820 -0.054 0.000 1.902 64 A HA -0.154 4.166 4.320 0.000 0.000 0.217 64 A C 2.169 179.742 177.584 -0.018 0.000 1.181 64 A CA 1.036 53.061 52.037 -0.020 0.000 0.623 64 A CB -0.632 18.361 19.000 -0.011 0.000 0.818 64 A HN 0.289 nan 8.150 nan 0.000 0.443 65 L N -0.781 120.419 121.223 -0.039 0.000 2.083 65 L HA -0.163 4.177 4.340 0.000 0.000 0.209 65 L C 2.510 179.363 176.870 -0.028 0.000 1.083 65 L CA 0.900 55.725 54.840 -0.026 0.000 0.752 65 L CB -0.437 41.602 42.059 -0.034 0.000 0.899 65 L HN 0.385 nan 8.230 nan 0.000 0.433 66 L N -0.567 120.592 121.223 -0.107 0.000 2.093 66 L HA -0.184 4.156 4.340 0.000 0.000 0.208 66 L C 2.867 179.803 176.870 0.109 0.000 1.085 66 L CA 1.422 56.165 54.840 -0.163 0.000 0.755 66 L CB -0.426 41.207 42.059 -0.709 0.000 0.904 66 L HN 0.399 nan 8.230 nan 0.000 0.435 67 S N -0.869 114.893 115.700 0.103 0.000 2.399 67 S HA -0.180 4.290 4.470 0.000 0.000 0.231 67 S C 2.158 176.830 174.600 0.120 0.000 1.022 67 S CA 1.177 59.481 58.200 0.173 0.000 0.983 67 S CB -0.511 62.752 63.200 0.105 0.000 0.803 67 S HN 0.540 nan 8.310 nan 0.000 0.480 68 S N 1.918 117.666 115.700 0.081 0.000 2.402 68 S HA 0.085 4.555 4.470 0.000 0.000 0.229 68 S C 1.844 176.495 174.600 0.084 0.000 1.021 68 S CA 0.867 59.108 58.200 0.068 0.000 0.974 68 S CB -0.860 62.369 63.200 0.049 0.000 0.800 68 S HN 0.591 nan 8.310 nan 0.000 0.484 69 I N 1.856 122.492 120.570 0.111 0.000 2.439 69 I HA -0.105 4.065 4.170 0.000 0.000 0.251 69 I C 1.998 178.184 176.117 0.116 0.000 1.139 69 I CA 1.232 62.610 61.300 0.129 0.000 1.438 69 I CB -0.359 37.740 38.000 0.165 0.000 1.085 69 I HN 0.222 nan 8.210 nan 0.000 0.427 70 D N 0.532 121.008 120.400 0.127 0.000 2.123 70 D HA -0.183 4.457 4.640 0.000 0.000 0.200 70 D C 2.020 178.341 176.300 0.034 0.000 0.976 70 D CA 1.013 55.044 54.000 0.051 0.000 0.831 70 D CB -0.062 40.750 40.800 0.020 0.000 0.974 70 D HN 0.190 nan 8.370 nan 0.000 0.469 71 E N 0.982 121.213 120.200 0.052 0.000 2.051 71 E HA -0.134 4.216 4.350 0.000 0.000 0.192 71 E C 2.240 178.862 176.600 0.036 0.000 0.991 71 E CA 0.889 57.311 56.400 0.037 0.000 0.799 71 E CB -0.348 29.376 29.700 0.041 0.000 0.748 71 E HN 0.498 nan 8.360 nan 0.000 0.449 72 I N -2.182 118.417 120.570 0.049 0.000 2.394 72 I HA -0.043 4.127 4.170 0.000 0.000 0.251 72 I C 2.221 178.366 176.117 0.046 0.000 1.136 72 I CA 1.276 62.606 61.300 0.049 0.000 1.425 72 I CB -0.460 37.575 38.000 0.059 0.000 1.079 72 I HN 0.090 nan 8.210 nan 0.000 0.425 73 A N 1.706 124.555 122.820 0.047 0.000 1.873 73 A HA 0.078 4.398 4.320 0.000 0.000 0.215 73 A C 2.545 180.141 177.584 0.020 0.000 1.186 73 A CA 1.809 53.870 52.037 0.039 0.000 0.616 73 A CB -0.963 18.060 19.000 0.037 0.000 0.823 73 A HN 0.568 nan 8.150 nan 0.000 0.442 74 A N -1.084 121.741 122.820 0.009 0.000 2.016 74 A HA 0.004 4.324 4.320 0.000 0.000 0.217 74 A C 1.975 179.562 177.584 0.005 0.000 1.162 74 A CA 1.497 53.534 52.037 -0.001 0.000 0.662 74 A CB -0.068 18.924 19.000 -0.013 0.000 0.812 74 A HN 0.386 nan 8.150 nan 0.000 0.450 75 K N -1.424 118.984 120.400 0.013 0.000 2.399 75 K HA 0.358 4.678 4.320 0.000 0.000 0.196 75 K C 1.637 178.249 176.600 0.020 0.000 1.117 75 K CA 0.967 57.263 56.287 0.015 0.000 0.965 75 K CB 0.028 32.537 32.500 0.016 0.000 0.983 75 K HN 0.324 nan 8.250 nan 0.000 0.531 76 A N 1.314 124.150 122.820 0.028 0.000 2.197 76 A HA 0.268 4.588 4.320 0.000 0.000 0.210 76 A C 1.047 178.653 177.584 0.036 0.000 1.180 76 A CA -0.260 51.797 52.037 0.033 0.000 0.846 76 A CB -0.042 18.981 19.000 0.039 0.000 0.884 76 A HN 0.077 nan 8.150 nan 0.000 0.487 77 I N 0.881 121.471 120.570 0.033 0.000 2.752 77 I HA 0.166 4.336 4.170 0.000 0.000 0.289 77 I C 1.538 177.672 176.117 0.030 0.000 1.197 77 I CA 1.291 62.611 61.300 0.033 0.000 1.432 77 I CB 0.131 38.148 38.000 0.028 0.000 1.359 77 I HN 0.473 nan 8.210 nan 0.000 0.571 78 G N 4.611 113.432 108.800 0.036 0.000 2.225 78 G HA2 -0.231 3.729 3.960 0.000 0.000 0.267 78 G HA3 -0.231 3.729 3.960 0.000 0.000 0.267 78 G C 0.117 175.041 174.900 0.041 0.000 1.024 78 G CA 0.062 45.184 45.100 0.037 0.000 0.784 78 G HN 0.546 nan 8.290 nan 0.000 0.507 79 K N -0.341 120.086 120.400 0.045 0.000 2.346 79 K HA 0.805 5.125 4.320 0.000 0.000 0.238 79 K C 0.291 176.921 176.600 0.050 0.000 1.039 79 K CA -0.509 55.803 56.287 0.042 0.000 0.861 79 K CB 2.103 34.623 32.500 0.033 0.000 1.278 79 K HN 0.625 nan 8.250 nan 0.000 0.460 80 K N -0.474 119.957 120.400 0.051 0.000 2.568 80 K HA 0.422 4.742 4.320 0.000 0.000 0.273 80 K C -0.677 175.963 176.600 0.067 0.000 0.951 80 K CA -0.754 55.565 56.287 0.053 0.000 0.854 80 K CB 0.917 33.447 32.500 0.050 0.000 1.424 80 K HN 0.399 nan 8.250 nan 0.000 0.427 81 I N 2.276 122.879 120.570 0.056 0.000 2.710 81 I HA -0.004 4.166 4.170 0.000 0.000 0.286 81 I C -0.070 176.105 176.117 0.098 0.000 1.181 81 I CA 0.234 61.573 61.300 0.065 0.000 1.430 81 I CB 0.105 38.126 38.000 0.035 0.000 1.367 81 I HN 0.635 nan 8.210 nan 0.000 0.577 82 H N 4.624 123.698 119.070 0.007 0.000 2.600 82 H HA 0.174 4.729 4.556 -0.000 0.000 0.357 82 H C 0.574 175.905 175.328 0.005 0.000 1.106 82 H CA -0.750 55.302 56.048 0.006 0.000 1.193 82 H CB 1.528 31.294 29.762 0.007 0.000 1.594 82 H HN 0.602 nan 8.280 nan 0.000 0.526 83 Q N 2.972 122.519 119.800 -0.422 0.000 2.170 83 Q HA -0.161 4.179 4.340 0.000 0.000 0.203 83 Q C 0.126 176.087 176.000 -0.066 0.000 0.976 83 Q CA 1.758 57.434 55.803 -0.212 0.000 0.858 83 Q CB 0.124 28.727 28.738 -0.225 0.000 0.907 83 Q HN 0.562 nan 8.270 nan 0.000 0.433 84 N N 0.283 119.012 118.700 0.048 0.000 2.508 84 N HA 0.033 4.773 4.740 0.000 0.000 0.186 84 N C 0.804 176.456 175.510 0.237 0.000 1.034 84 N CA 0.604 53.766 53.050 0.187 0.000 0.885 84 N CB 0.069 38.671 38.487 0.193 0.000 1.135 84 N HN 0.308 nan 8.380 nan 0.000 0.435 85 N N 0.780 119.715 118.700 0.392 0.000 2.314 85 N HA 0.112 4.852 4.740 0.000 0.000 0.200 85 N C 1.345 176.908 175.510 0.087 0.000 1.135 85 N CA 0.629 53.736 53.050 0.095 0.000 0.835 85 N CB 0.962 39.371 38.487 -0.129 0.000 0.989 85 N HN 0.330 nan 8.380 nan 0.000 0.478 86 G N 1.124 110.012 108.800 0.147 0.000 4.825 86 G HA2 -0.316 3.644 3.960 0.000 0.000 0.224 86 G HA3 -0.316 3.644 3.960 0.000 0.000 0.224 86 G C -0.091 174.871 174.900 0.103 0.000 1.356 86 G CA 0.201 45.358 45.100 0.096 0.000 0.966 86 G HN 0.302 nan 8.290 nan 0.000 0.690 87 L N 1.040 122.301 121.223 0.064 0.000 2.346 87 L HA 0.759 5.099 4.340 0.000 0.000 0.274 87 L C -0.625 176.248 176.870 0.004 0.000 1.007 87 L CA -0.803 54.067 54.840 0.049 0.000 0.818 87 L CB 1.999 44.074 42.059 0.027 0.000 1.284 87 L HN 0.490 nan 8.230 nan 0.000 0.424 88 D N -0.045 120.370 120.400 0.024 0.000 2.552 88 D HA 0.341 4.981 4.640 0.000 0.000 0.239 88 D C -0.805 175.502 176.300 0.011 0.000 1.139 88 D CA -0.232 53.754 54.000 -0.024 0.000 0.914 88 D CB 2.176 42.981 40.800 0.009 0.000 1.461 88 D HN 0.315 nan 8.370 nan 0.000 0.462 89 T N 1.563 116.118 114.554 0.000 0.000 2.916 89 T HA 0.382 4.732 4.350 0.000 0.000 0.303 89 T C -0.344 174.380 174.700 0.040 0.000 1.025 89 T CA 0.362 62.472 62.100 0.018 0.000 1.142 89 T CB 0.498 69.371 68.868 0.008 0.000 0.947 89 T HN 0.328 nan 8.240 nan 0.000 0.544 90 E N 3.392 123.624 120.200 0.053 0.000 2.712 90 E HA 0.126 4.476 4.350 0.000 0.000 0.372 90 E C -0.997 175.664 176.600 0.102 0.000 1.058 90 E CA -0.521 55.929 56.400 0.083 0.000 0.747 90 E CB -0.039 29.708 29.700 0.078 0.000 1.596 90 E HN 0.450 nan 8.360 nan 0.000 0.380 91 N N 3.301 122.052 118.700 0.084 0.000 2.525 91 N HA 0.188 4.928 4.740 0.000 0.000 0.271 91 N C -0.237 175.266 175.510 -0.012 0.000 1.194 91 N CA 0.028 53.102 53.050 0.041 0.000 0.964 91 N CB 0.534 39.028 38.487 0.011 0.000 1.126 91 N HN 0.470 nan 8.380 nan 0.000 0.452 92 N N 0.891 119.549 118.700 -0.069 0.000 2.754 92 N HA -0.188 4.552 4.740 0.000 0.000 0.248 92 N C -0.896 174.384 175.510 -0.384 0.000 1.093 92 N CA 0.596 53.529 53.050 -0.194 0.000 0.699 92 N CB -1.338 37.012 38.487 -0.228 0.000 1.016 92 N HN 0.654 nan 8.380 nan 0.000 0.552 93 H N -0.450 118.627 119.070 0.011 0.000 2.779 93 H HA 0.210 4.765 4.556 -0.000 0.000 0.230 93 H C 0.458 175.795 175.328 0.014 0.000 1.365 93 H CA -0.469 55.586 56.048 0.011 0.000 1.086 93 H CB 0.221 29.990 29.762 0.012 0.000 2.038 93 H HN 0.181 nan 8.280 nan 0.000 0.558 94 N N 0.505 119.248 118.700 0.071 0.000 2.370 94 N HA -0.028 4.712 4.740 0.000 0.000 0.198 94 N C 1.883 177.425 175.510 0.053 0.000 1.156 94 N CA 0.228 53.314 53.050 0.059 0.000 0.839 94 N CB 0.672 39.182 38.487 0.038 0.000 0.989 94 N HN 0.484 nan 8.380 nan 0.000 0.468 95 G N 1.638 110.472 108.800 0.056 0.000 2.433 95 G HA2 -0.286 3.675 3.960 0.000 0.000 0.216 95 G HA3 -0.286 3.675 3.960 0.000 0.000 0.216 95 G C 1.693 176.618 174.900 0.042 0.000 1.186 95 G CA 1.273 46.399 45.100 0.042 0.000 0.779 95 G HN 0.463 nan 8.290 nan 0.000 0.543 96 S N 0.529 116.258 115.700 0.048 0.000 2.399 96 S HA -0.072 4.398 4.470 0.000 0.000 0.231 96 S C 2.269 176.900 174.600 0.051 0.000 1.022 96 S CA 1.325 59.551 58.200 0.043 0.000 0.983 96 S CB -0.379 62.844 63.200 0.039 0.000 0.803 96 S HN 0.224 nan 8.310 nan 0.000 0.480 97 L N 1.328 122.585 121.223 0.056 0.000 2.046 97 L HA 0.098 4.438 4.340 0.000 0.000 0.208 97 L C 2.246 179.159 176.870 0.073 0.000 1.077 97 L CA 1.515 56.391 54.840 0.061 0.000 0.747 97 L CB -1.011 41.084 42.059 0.060 0.000 0.896 97 L HN 0.281 nan 8.230 nan 0.000 0.432 98 L N -0.345 120.919 121.223 0.069 0.000 2.083 98 L HA -0.129 4.211 4.340 0.000 0.000 0.209 98 L C 2.669 179.598 176.870 0.098 0.000 1.083 98 L CA 1.739 56.627 54.840 0.080 0.000 0.752 98 L CB -1.615 40.477 42.059 0.056 0.000 0.899 98 L HN 0.447 nan 8.230 nan 0.000 0.433 99 A N -0.092 122.772 122.820 0.075 0.000 1.883 99 A HA -0.143 4.177 4.320 0.000 0.000 0.217 99 A C 2.414 180.076 177.584 0.129 0.000 1.186 99 A CA 1.758 53.846 52.037 0.085 0.000 0.624 99 A CB -1.141 17.887 19.000 0.048 0.000 0.822 99 A HN 0.432 nan 8.150 nan 0.000 0.444 100 G N -0.504 108.354 108.800 0.097 0.000 2.446 100 G HA2 -0.043 3.917 3.960 0.000 0.000 0.217 100 G HA3 -0.043 3.917 3.960 0.000 0.000 0.217 100 G C 1.801 176.766 174.900 0.107 0.000 1.168 100 G CA 1.726 46.881 45.100 0.091 0.000 0.771 100 G HN 0.861 nan 8.290 nan 0.000 0.551 101 A N -0.005 122.888 122.820 0.122 0.000 1.883 101 A HA -0.125 4.195 4.320 0.000 0.000 0.217 101 A C 2.239 179.903 177.584 0.134 0.000 1.186 101 A CA 1.911 54.035 52.037 0.144 0.000 0.624 101 A CB -0.814 18.288 19.000 0.171 0.000 0.822 101 A HN 0.500 nan 8.150 nan 0.000 0.444 102 Y N 0.551 120.859 120.300 0.014 0.000 2.128 102 Y HA -0.155 4.395 4.550 0.000 0.000 0.284 102 Y C 2.714 178.610 175.900 -0.006 0.000 1.154 102 Y CA 1.540 59.619 58.100 -0.036 0.000 1.149 102 Y CB -0.577 37.853 38.460 -0.050 0.000 0.976 102 Y HN 0.321 nan 8.280 nan 0.000 0.505 103 A N 0.281 123.170 122.820 0.115 0.000 1.908 103 A HA -0.203 4.117 4.320 0.000 0.000 0.218 103 A C 2.286 179.856 177.584 -0.025 0.000 1.181 103 A CA 2.098 54.163 52.037 0.046 0.000 0.627 103 A CB -1.168 17.884 19.000 0.087 0.000 0.818 103 A HN 0.598 nan 8.150 nan 0.000 0.445 104 I N 0.488 121.062 120.570 0.006 0.000 2.315 104 I HA -0.229 3.941 4.170 0.000 0.000 0.248 104 I C 2.893 179.002 176.117 -0.014 0.000 1.117 104 I CA 1.450 62.757 61.300 0.010 0.000 1.404 104 I CB -0.273 37.756 38.000 0.049 0.000 1.071 104 I HN 0.539 nan 8.210 nan 0.000 0.419 105 S N 0.462 116.139 115.700 -0.037 0.000 2.368 105 S HA -0.205 4.265 4.470 0.000 0.000 0.225 105 S C 2.166 176.684 174.600 -0.136 0.000 1.030 105 S CA 1.687 59.868 58.200 -0.033 0.000 0.999 105 S CB -1.159 62.004 63.200 -0.062 0.000 0.844 105 S HN 0.577 nan 8.310 nan 0.000 0.459 106 T N 0.563 114.960 114.554 -0.262 0.000 2.821 106 T HA 0.018 4.368 4.350 0.000 0.000 0.267 106 T C 1.765 176.407 174.700 -0.097 0.000 1.046 106 T CA 1.106 63.082 62.100 -0.206 0.000 1.139 106 T CB -0.787 67.947 68.868 -0.224 0.000 0.871 106 T HN 0.299 nan 8.240 nan 0.000 0.454 107 L N 0.957 122.137 121.223 -0.071 0.000 2.046 107 L HA 0.175 4.515 4.340 0.000 0.000 0.208 107 L C 2.333 179.181 176.870 -0.037 0.000 1.077 107 L CA 1.344 56.161 54.840 -0.039 0.000 0.747 107 L CB -0.717 41.328 42.059 -0.023 0.000 0.896 107 L HN 0.323 nan 8.230 nan 0.000 0.432 108 I N -0.427 120.120 120.570 -0.038 0.000 2.226 108 I HA -0.297 3.873 4.170 0.000 0.000 0.245 108 I C 2.485 178.580 176.117 -0.036 0.000 1.100 108 I CA 1.447 62.724 61.300 -0.038 0.000 1.374 108 I CB -0.355 37.625 38.000 -0.033 0.000 1.057 108 I HN 0.277 nan 8.210 nan 0.000 0.413 109 K N 1.279 121.657 120.400 -0.037 0.000 2.057 109 K HA -0.257 4.063 4.320 0.000 0.000 0.207 109 K C 2.112 178.694 176.600 -0.028 0.000 1.049 109 K CA 1.668 57.936 56.287 -0.031 0.000 0.931 109 K CB -0.385 32.090 32.500 -0.041 0.000 0.714 109 K HN 0.310 nan 8.250 nan 0.000 0.440 110 Q N -0.042 119.739 119.800 -0.031 0.000 2.084 110 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 110 Q C 1.483 177.471 176.000 -0.021 0.000 0.978 110 Q CA 1.551 57.340 55.803 -0.023 0.000 0.844 110 Q CB 0.011 28.736 28.738 -0.022 0.000 0.898 110 Q HN 0.110 nan 8.270 nan 0.000 0.426 111 K N 0.415 120.800 120.400 -0.025 0.000 2.057 111 K HA -0.087 4.233 4.320 0.000 0.000 0.206 111 K C 2.152 178.737 176.600 -0.025 0.000 1.050 111 K CA 0.863 57.136 56.287 -0.024 0.000 0.935 111 K CB -0.350 32.133 32.500 -0.029 0.000 0.715 111 K HN 0.328 nan 8.250 nan 0.000 0.439 112 L N 1.187 122.393 121.223 -0.028 0.000 2.083 112 L HA -0.192 4.148 4.340 0.000 0.000 0.209 112 L C 1.673 178.531 176.870 -0.019 0.000 1.083 112 L CA 1.134 55.958 54.840 -0.026 0.000 0.752 112 L CB -0.431 41.611 42.059 -0.028 0.000 0.899 112 L HN 0.081 nan 8.230 nan 0.000 0.433 113 D N 0.030 120.420 120.400 -0.017 0.000 2.264 113 D HA -0.112 4.528 4.640 0.000 0.000 0.208 113 D C 2.046 178.339 176.300 -0.012 0.000 0.966 113 D CA 1.243 55.236 54.000 -0.013 0.000 0.864 113 D CB -0.164 40.629 40.800 -0.011 0.000 0.933 113 D HN 0.343 nan 8.370 nan 0.000 0.499 114 G N -0.246 108.546 108.800 -0.013 0.000 2.712 114 G HA2 0.038 3.998 3.960 0.000 0.000 0.212 114 G HA3 0.038 3.998 3.960 0.000 0.000 0.212 114 G C 0.652 175.545 174.900 -0.012 0.000 1.142 114 G CA -0.251 44.842 45.100 -0.012 0.000 0.789 114 G HN 0.197 nan 8.290 nan 0.000 0.535 115 L N 0.960 122.174 121.223 -0.014 0.000 2.361 115 L HA 0.365 4.705 4.340 0.000 0.000 0.278 115 L C -0.189 176.674 176.870 -0.011 0.000 1.113 115 L CA -0.239 54.593 54.840 -0.014 0.000 0.849 115 L CB 1.145 43.194 42.059 -0.017 0.000 1.155 115 L HN -0.095 nan 8.230 nan 0.000 0.452 116 K N 3.856 124.250 120.400 -0.009 0.000 2.502 116 K HA 0.425 4.745 4.320 0.000 0.000 0.254 116 K C -1.054 175.542 176.600 -0.007 0.000 0.947 116 K CA -0.496 55.787 56.287 -0.008 0.000 0.834 116 K CB 1.052 33.549 32.500 -0.006 0.000 1.112 116 K HN 0.415 nan 8.250 nan 0.000 0.427 117 N N 3.018 121.714 118.700 -0.007 0.000 2.839 117 N HA -0.035 4.705 4.740 0.000 0.000 0.258 117 N C 0.199 175.706 175.510 -0.006 0.000 1.150 117 N CA -0.074 52.972 53.050 -0.006 0.000 0.957 117 N CB 1.236 39.718 38.487 -0.008 0.000 1.560 117 N HN 0.771 nan 8.380 nan 0.000 0.588 118 E N 3.101 123.298 120.200 -0.005 0.000 2.082 118 E HA -0.239 4.111 4.350 0.000 0.000 0.215 118 E C 1.275 177.873 176.600 -0.004 0.000 1.048 118 E CA 2.525 58.923 56.400 -0.004 0.000 0.869 118 E CB -0.437 29.261 29.700 -0.003 0.000 0.773 118 E HN 0.742 nan 8.360 nan 0.000 0.466 119 G N 1.085 109.882 108.800 -0.004 0.000 2.421 119 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 119 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 119 G C 1.697 176.594 174.900 -0.005 0.000 1.171 119 G CA 0.996 46.094 45.100 -0.004 0.000 0.775 119 G HN 0.304 nan 8.290 nan 0.000 0.543 120 L N 0.247 121.467 121.223 -0.006 0.000 2.591 120 L HA 0.193 4.533 4.340 0.000 0.000 0.228 120 L C 2.420 179.286 176.870 -0.007 0.000 1.133 120 L CA 0.097 54.933 54.840 -0.007 0.000 0.880 120 L CB -0.128 41.925 42.059 -0.009 0.000 1.033 120 L HN 0.222 nan 8.230 nan 0.000 0.450 121 K N 1.393 121.789 120.400 -0.006 0.000 2.032 121 K HA -0.282 4.038 4.320 0.000 0.000 0.218 121 K C 1.770 178.367 176.600 -0.005 0.000 1.054 121 K CA 2.205 58.488 56.287 -0.006 0.000 0.941 121 K CB -0.010 32.487 32.500 -0.004 0.000 0.720 121 K HN 0.383 nan 8.250 nan 0.000 0.449 122 E N 0.066 120.264 120.200 -0.004 0.000 2.118 122 E HA -0.189 4.161 4.350 0.000 0.000 0.195 122 E C 2.009 178.606 176.600 -0.004 0.000 0.992 122 E CA 1.359 57.757 56.400 -0.003 0.000 0.804 122 E CB 0.029 29.728 29.700 -0.002 0.000 0.741 122 E HN 0.365 nan 8.360 nan 0.000 0.458 123 K N 0.261 120.658 120.400 -0.006 0.000 2.288 123 K HA -0.014 4.306 4.320 0.000 0.000 0.201 123 K C 2.057 178.651 176.600 -0.011 0.000 1.048 123 K CA 0.582 56.865 56.287 -0.008 0.000 0.956 123 K CB 0.116 32.611 32.500 -0.009 0.000 0.746 123 K HN 0.160 nan 8.250 nan 0.000 0.461 124 I N 1.324 121.887 120.570 -0.011 0.000 2.333 124 I HA -0.213 3.957 4.170 0.000 0.000 0.246 124 I C 1.578 177.688 176.117 -0.011 0.000 1.106 124 I CA 1.063 62.355 61.300 -0.014 0.000 1.411 124 I CB -0.174 37.818 38.000 -0.013 0.000 1.082 124 I HN 0.098 nan 8.210 nan 0.000 0.420 125 D N 1.297 121.693 120.400 -0.007 0.000 2.218 125 D HA -0.117 4.523 4.640 0.000 0.000 0.204 125 D C 2.184 178.483 176.300 -0.002 0.000 0.976 125 D CA 1.331 55.329 54.000 -0.004 0.000 0.853 125 D CB 0.085 40.884 40.800 -0.002 0.000 0.939 125 D HN 0.343 nan 8.370 nan 0.000 0.481 126 A N 1.262 124.080 122.820 -0.003 0.000 1.872 126 A HA 0.025 4.345 4.320 0.000 0.000 0.214 126 A C 2.360 179.943 177.584 -0.002 0.000 1.187 126 A CA 1.790 53.827 52.037 -0.000 0.000 0.614 126 A CB -0.550 18.449 19.000 -0.001 0.000 0.826 126 A HN 0.223 nan 8.150 nan 0.000 0.442 127 A N -0.087 122.727 122.820 -0.011 0.000 1.902 127 A HA -0.151 4.169 4.320 0.000 0.000 0.217 127 A C 2.099 179.676 177.584 -0.011 0.000 1.181 127 A CA 1.841 53.866 52.037 -0.019 0.000 0.623 127 A CB -0.430 18.550 19.000 -0.034 0.000 0.818 127 A HN 0.535 nan 8.150 nan 0.000 0.443 128 K N -0.275 120.121 120.400 -0.008 0.000 2.057 128 K HA -0.171 4.149 4.320 0.000 0.000 0.207 128 K C 2.238 178.843 176.600 0.009 0.000 1.049 128 K CA 1.672 57.957 56.287 -0.003 0.000 0.931 128 K CB -0.154 32.343 32.500 -0.004 0.000 0.714 128 K HN 0.511 nan 8.250 nan 0.000 0.440 129 K N 0.806 121.213 120.400 0.011 0.000 2.002 129 K HA -0.172 4.148 4.320 0.000 0.000 0.209 129 K C 2.134 178.753 176.600 0.032 0.000 1.048 129 K CA 1.751 58.049 56.287 0.019 0.000 0.930 129 K CB -0.210 32.300 32.500 0.016 0.000 0.714 129 K HN 0.178 nan 8.250 nan 0.000 0.438 130 C N 0.468 119.787 119.300 0.031 0.000 2.422 130 C HA -0.062 4.398 4.460 0.000 0.000 0.279 130 C C 3.064 178.103 174.990 0.082 0.000 1.305 130 C CA 1.204 60.252 59.018 0.049 0.000 1.757 130 C CB -0.815 26.942 27.740 0.028 0.000 1.962 130 C HN 0.660 nan 8.230 nan 0.000 0.499 131 S N 0.217 115.954 115.700 0.061 0.000 2.368 131 S HA -0.184 4.286 4.470 0.000 0.000 0.225 131 S C 1.799 176.459 174.600 0.100 0.000 1.030 131 S CA 1.651 59.904 58.200 0.089 0.000 0.999 131 S CB -0.258 62.962 63.200 0.034 0.000 0.844 131 S HN 0.700 nan 8.310 nan 0.000 0.459 132 E N -0.162 120.072 120.200 0.057 0.000 2.072 132 E HA -0.091 4.259 4.350 0.000 0.000 0.191 132 E C 2.196 178.831 176.600 0.059 0.000 0.985 132 E CA 1.566 57.989 56.400 0.039 0.000 0.801 132 E CB -0.347 29.369 29.700 0.027 0.000 0.750 132 E HN 0.513 nan 8.360 nan 0.000 0.452 133 T N 1.302 115.907 114.554 0.084 0.000 2.665 133 T HA -0.208 4.142 4.350 0.000 0.000 0.268 133 T C 1.498 176.286 174.700 0.146 0.000 1.035 133 T CA 1.377 63.536 62.100 0.099 0.000 1.151 133 T CB -0.415 68.513 68.868 0.099 0.000 0.862 133 T HN 0.157 nan 8.240 nan 0.000 0.438 134 F N 2.163 122.128 119.950 0.025 0.000 2.075 134 F HA -0.134 4.393 4.527 -0.000 0.000 0.297 134 F C 2.494 178.322 175.800 0.046 0.000 1.113 134 F CA 1.528 59.549 58.000 0.035 0.000 1.218 134 F CB -1.187 37.829 39.000 0.026 0.000 0.984 134 F HN 0.063 nan 8.300 nan 0.000 0.472 135 T N 1.107 115.535 114.554 -0.210 0.000 2.759 135 T HA -0.198 4.152 4.350 0.000 0.000 0.269 135 T C 1.713 176.376 174.700 -0.062 0.000 1.042 135 T CA 1.628 63.555 62.100 -0.289 0.000 1.140 135 T CB -0.379 68.359 68.868 -0.216 0.000 0.864 135 T HN 0.282 nan 8.240 nan 0.000 0.455 136 N N 0.686 119.380 118.700 -0.009 0.000 2.331 136 N HA -0.014 4.726 4.740 0.000 0.000 0.180 136 N C 1.846 177.372 175.510 0.027 0.000 1.019 136 N CA 0.763 53.833 53.050 0.034 0.000 0.881 136 N CB -0.160 38.349 38.487 0.037 0.000 0.972 136 N HN 0.248 nan 8.380 nan 0.000 0.435 137 K N 1.435 121.842 120.400 0.011 0.000 2.097 137 K HA 0.090 4.410 4.320 0.000 0.000 0.205 137 K C 1.972 178.573 176.600 0.003 0.000 1.050 137 K CA 0.631 56.934 56.287 0.027 0.000 0.938 137 K CB -0.298 32.244 32.500 0.070 0.000 0.718 137 K HN 0.087 nan 8.250 nan 0.000 0.442 138 L N 0.398 121.587 121.223 -0.057 0.000 2.017 138 L HA -0.203 4.137 4.340 0.000 0.000 0.208 138 L C 2.368 179.239 176.870 0.003 0.000 1.073 138 L CA 1.541 56.360 54.840 -0.035 0.000 0.745 138 L CB -0.437 41.596 42.059 -0.043 0.000 0.894 138 L HN 0.142 nan 8.230 nan 0.000 0.432 139 K N 0.005 120.422 120.400 0.028 0.000 2.032 139 K HA -0.260 4.060 4.320 0.000 0.000 0.209 139 K C 2.068 178.721 176.600 0.087 0.000 1.048 139 K CA 1.756 58.048 56.287 0.008 0.000 0.927 139 K CB -0.191 32.319 32.500 0.017 0.000 0.712 139 K HN 0.326 nan 8.250 nan 0.000 0.441 140 E N 1.089 121.336 120.200 0.077 0.000 2.130 140 E HA -0.200 4.150 4.350 0.000 0.000 0.196 140 E C 0.867 177.513 176.600 0.078 0.000 0.998 140 E CA 1.227 57.688 56.400 0.101 0.000 0.806 140 E CB 0.252 29.985 29.700 0.056 0.000 0.738 140 E HN -0.009 nan 8.360 nan 0.000 0.459 141 K N 0.612 121.023 120.400 0.019 0.000 2.551 141 K HA -0.011 4.309 4.320 0.000 0.000 0.204 141 K C 1.175 177.709 176.600 -0.110 0.000 1.033 141 K CA 0.620 56.873 56.287 -0.058 0.000 1.187 141 K CB -0.405 32.079 32.500 -0.026 0.000 0.900 141 K HN 0.509 nan 8.250 nan 0.000 0.499 142 H N -1.064 117.978 119.070 -0.046 0.000 2.431 142 H HA -0.120 4.437 4.556 0.000 0.000 0.297 142 H C 1.312 176.614 175.328 -0.044 0.000 1.115 142 H CA 2.070 58.081 56.048 -0.061 0.000 1.277 142 H CB -0.590 29.129 29.762 -0.072 0.000 1.372 142 H HN -0.058 nan 8.280 nan 0.000 0.516 143 T N 0.153 114.272 114.554 -0.726 0.000 2.833 143 T HA -0.116 4.234 4.350 0.000 0.000 0.269 143 T C 1.038 175.636 174.700 -0.170 0.000 1.054 143 T CA 1.478 63.337 62.100 -0.401 0.000 1.135 143 T CB -0.130 68.491 68.868 -0.412 0.000 0.869 143 T HN 0.537 nan 8.240 nan 0.000 0.466 144 D N 0.461 120.773 120.400 -0.147 0.000 2.324 144 D HA 0.175 4.815 4.640 0.000 0.000 0.212 144 D C 1.732 178.004 176.300 -0.047 0.000 0.984 144 D CA 0.508 54.461 54.000 -0.079 0.000 0.885 144 D CB 0.152 40.912 40.800 -0.066 0.000 0.996 144 D HN 0.343 nan 8.370 nan 0.000 0.505 145 L N -0.240 120.958 121.223 -0.042 0.000 2.664 145 L HA 0.342 4.682 4.340 0.000 0.000 0.233 145 L C 1.412 178.274 176.870 -0.014 0.000 1.113 145 L CA -0.007 54.823 54.840 -0.017 0.000 0.896 145 L CB 0.587 42.641 42.059 -0.009 0.000 1.163 145 L HN -0.115 nan 8.230 nan 0.000 0.497 146 G N 2.057 110.852 108.800 -0.007 0.000 3.939 146 G HA2 0.374 4.334 3.960 0.000 0.000 0.268 146 G HA3 0.374 4.334 3.960 0.000 0.000 0.268 146 G C -0.053 174.853 174.900 0.010 0.000 1.172 146 G CA -0.081 45.022 45.100 0.006 0.000 1.614 146 G HN 0.353 nan 8.290 nan 0.000 0.639 147 K N -1.488 118.915 120.400 0.004 0.000 2.658 147 K HA 0.327 4.647 4.320 0.000 0.000 0.293 147 K C 0.422 177.035 176.600 0.021 0.000 1.026 147 K CA -0.762 55.532 56.287 0.012 0.000 0.871 147 K CB 0.833 33.338 32.500 0.009 0.000 1.524 147 K HN 0.035 nan 8.250 nan 0.000 0.400 148 E N 0.490 120.713 120.200 0.038 0.000 2.072 148 E HA -0.031 4.319 4.350 0.000 0.000 0.190 148 E C 1.020 177.674 176.600 0.090 0.000 0.982 148 E CA 1.406 57.847 56.400 0.069 0.000 0.803 148 E CB -0.425 29.326 29.700 0.083 0.000 0.755 148 E HN 0.693 nan 8.360 nan 0.000 0.453 149 G N 1.604 110.438 108.800 0.056 0.000 3.401 149 G HA2 0.292 4.252 3.960 0.000 0.000 0.251 149 G HA3 0.292 4.252 3.960 0.000 0.000 0.251 149 G C -0.368 174.490 174.900 -0.070 0.000 0.960 149 G CA -0.506 44.573 45.100 -0.034 0.000 1.900 149 G HN 0.109 nan 8.290 nan 0.000 0.645 150 V N 2.093 121.986 119.914 -0.036 0.000 2.470 150 V HA 0.186 4.306 4.120 0.000 0.000 0.276 150 V C 1.266 177.328 176.094 -0.053 0.000 1.040 150 V CA -0.384 61.897 62.300 -0.033 0.000 1.008 150 V CB 0.555 32.376 31.823 -0.004 0.000 0.990 150 V HN 0.636 nan 8.190 nan 0.000 0.477 151 T N 1.217 115.737 114.554 -0.056 0.000 2.900 151 T HA 0.049 4.399 4.350 0.000 0.000 0.307 151 T C 0.865 175.548 174.700 -0.029 0.000 1.065 151 T CA -0.479 61.587 62.100 -0.057 0.000 1.105 151 T CB 0.652 69.491 68.868 -0.048 0.000 0.979 151 T HN 0.638 nan 8.240 nan 0.000 0.544 152 D N 1.548 121.933 120.400 -0.025 0.000 2.144 152 D HA -0.071 4.569 4.640 0.000 0.000 0.199 152 D C 2.354 178.652 176.300 -0.003 0.000 0.984 152 D CA 1.575 55.571 54.000 -0.007 0.000 0.834 152 D CB -0.755 40.042 40.800 -0.005 0.000 0.955 152 D HN 0.766 nan 8.370 nan 0.000 0.465 153 A N 1.367 124.181 122.820 -0.010 0.000 1.877 153 A HA -0.201 4.119 4.320 0.000 0.000 0.216 153 A C 1.846 179.430 177.584 -0.002 0.000 1.186 153 A CA 1.783 53.816 52.037 -0.006 0.000 0.620 153 A CB -0.382 18.611 19.000 -0.011 0.000 0.822 153 A HN 0.014 nan 8.150 nan 0.000 0.443 154 D N -0.160 120.236 120.400 -0.005 0.000 2.149 154 D HA 0.037 4.677 4.640 0.000 0.000 0.201 154 D C 2.207 178.516 176.300 0.014 0.000 0.972 154 D CA 1.367 55.367 54.000 -0.000 0.000 0.835 154 D CB -0.416 40.377 40.800 -0.011 0.000 0.966 154 D HN 0.413 nan 8.370 nan 0.000 0.476 155 A N 1.037 123.867 122.820 0.016 0.000 1.933 155 A HA -0.197 4.123 4.320 0.000 0.000 0.218 155 A C 2.013 179.623 177.584 0.042 0.000 1.175 155 A CA 1.338 53.395 52.037 0.034 0.000 0.628 155 A CB -0.346 18.673 19.000 0.031 0.000 0.814 155 A HN 0.133 nan 8.150 nan 0.000 0.444 156 K N -0.248 120.169 120.400 0.028 0.000 2.148 156 K HA -0.107 4.213 4.320 0.000 0.000 0.204 156 K C 1.609 178.228 176.600 0.032 0.000 1.050 156 K CA 1.349 57.652 56.287 0.026 0.000 0.942 156 K CB -0.111 32.396 32.500 0.012 0.000 0.724 156 K HN 0.590 nan 8.250 nan 0.000 0.446 157 E N -0.064 120.155 120.200 0.032 0.000 2.427 157 E HA -0.063 4.287 4.350 0.000 0.000 0.196 157 E C 1.513 178.153 176.600 0.067 0.000 1.028 157 E CA 0.467 56.889 56.400 0.037 0.000 0.864 157 E CB 0.272 29.988 29.700 0.025 0.000 0.813 157 E HN 0.300 nan 8.360 nan 0.000 0.514 158 A N 1.004 123.876 122.820 0.086 0.000 1.993 158 A HA 0.107 4.427 4.320 0.000 0.000 0.207 158 A C 1.906 179.627 177.584 0.229 0.000 1.224 158 A CA 0.167 52.288 52.037 0.141 0.000 0.749 158 A CB 0.100 19.163 19.000 0.105 0.000 0.884 158 A HN 0.274 nan 8.150 nan 0.000 0.467 159 I N -3.752 116.918 120.570 0.167 0.000 4.442 159 I HA 0.453 4.623 4.170 0.000 0.000 0.331 159 I C -0.287 175.876 176.117 0.076 0.000 1.364 159 I CA -0.316 61.092 61.300 0.180 0.000 1.207 159 I CB 0.800 38.921 38.000 0.203 0.000 1.298 159 I HN 0.031 nan 8.210 nan 0.000 0.463 160 L N 3.671 124.918 121.223 0.041 0.000 2.287 160 L HA 0.370 4.710 4.340 0.000 0.000 0.280 160 L C 1.485 178.332 176.870 -0.038 0.000 1.055 160 L CA -0.169 54.667 54.840 -0.007 0.000 0.863 160 L CB 0.807 42.865 42.059 -0.002 0.000 1.245 160 L HN 0.280 nan 8.230 nan 0.000 0.432 161 K N 0.521 120.866 120.400 -0.093 0.000 2.442 161 K HA -0.097 4.223 4.320 0.000 0.000 0.198 161 K C 0.708 177.244 176.600 -0.107 0.000 1.044 161 K CA 1.535 57.748 56.287 -0.123 0.000 0.948 161 K CB -0.365 31.992 32.500 -0.239 0.000 0.762 161 K HN 0.657 nan 8.250 nan 0.000 0.472 162 T N -2.690 111.808 114.554 -0.092 0.000 3.054 162 T HA 0.066 4.416 4.350 0.000 0.000 0.255 162 T C 0.405 175.078 174.700 -0.046 0.000 1.035 162 T CA -0.684 61.372 62.100 -0.074 0.000 0.941 162 T CB -0.265 68.556 68.868 -0.078 0.000 1.026 162 T HN 0.219 nan 8.240 nan 0.000 0.533 163 N N 0.575 119.254 118.700 -0.035 0.000 2.453 163 N HA 0.162 4.902 4.740 0.000 0.000 0.253 163 N C 1.591 177.091 175.510 -0.016 0.000 1.252 163 N CA 0.390 53.428 53.050 -0.020 0.000 0.917 163 N CB 1.014 39.496 38.487 -0.009 0.000 1.117 163 N HN 0.286 nan 8.380 nan 0.000 0.442 164 G N 0.861 109.654 108.800 -0.012 0.000 2.446 164 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 164 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 164 G C 0.416 175.312 174.900 -0.006 0.000 1.168 164 G CA 1.117 46.211 45.100 -0.010 0.000 0.771 164 G HN 0.712 nan 8.290 nan 0.000 0.551 165 T N -1.826 112.726 114.554 -0.002 0.000 2.794 165 T HA 0.655 5.005 4.350 0.000 0.000 0.280 165 T C -0.232 174.472 174.700 0.008 0.000 0.987 165 T CA -0.864 61.237 62.100 0.002 0.000 0.993 165 T CB 2.115 70.984 68.868 0.002 0.000 0.939 165 T HN 0.134 nan 8.240 nan 0.000 0.449 166 K N 1.568 121.975 120.400 0.013 0.000 3.084 166 K HA 0.162 4.482 4.320 0.000 0.000 0.210 166 K C 1.146 177.768 176.600 0.037 0.000 1.137 166 K CA -0.324 55.979 56.287 0.025 0.000 1.010 166 K CB 0.380 32.892 32.500 0.020 0.000 0.806 166 K HN 0.834 nan 8.250 nan 0.000 0.460 167 T N -1.900 112.672 114.554 0.030 0.000 3.148 167 T HA 0.086 4.436 4.350 0.000 0.000 0.253 167 T C 0.980 175.703 174.700 0.038 0.000 1.134 167 T CA 0.272 62.390 62.100 0.031 0.000 1.051 167 T CB -0.134 68.744 68.868 0.017 0.000 0.959 167 T HN 0.105 nan 8.240 nan 0.000 0.525 168 K N 0.169 120.600 120.400 0.051 0.000 2.564 168 K HA 0.487 4.807 4.320 0.000 0.000 0.205 168 K C 1.159 177.817 176.600 0.096 0.000 1.053 168 K CA 0.058 56.378 56.287 0.054 0.000 1.072 168 K CB 0.943 33.464 32.500 0.035 0.000 0.822 168 K HN 0.374 nan 8.250 nan 0.000 0.497 169 G N 0.538 109.424 108.800 0.143 0.000 2.705 169 G HA2 -0.236 3.724 3.960 0.000 0.000 0.193 169 G HA3 -0.236 3.724 3.960 0.000 0.000 0.193 169 G C 1.108 176.208 174.900 0.332 0.000 1.015 169 G CA 0.004 45.270 45.100 0.276 0.000 0.743 169 G HN 0.225 nan 8.290 nan 0.000 0.476 170 A N 0.806 123.738 122.820 0.188 0.000 1.908 170 A HA 0.069 4.389 4.320 0.000 0.000 0.218 170 A C 1.954 179.564 177.584 0.043 0.000 1.181 170 A CA 2.657 54.751 52.037 0.094 0.000 0.627 170 A CB -0.459 18.571 19.000 0.050 0.000 0.818 170 A HN 0.700 nan 8.150 nan 0.000 0.445 171 E N 0.178 120.415 120.200 0.061 0.000 2.058 171 E HA -0.218 4.132 4.350 0.000 0.000 0.194 171 E C 1.793 178.420 176.600 0.046 0.000 0.997 171 E CA 2.015 58.440 56.400 0.041 0.000 0.801 171 E CB -0.292 29.437 29.700 0.048 0.000 0.746 171 E HN 0.634 nan 8.360 nan 0.000 0.450 172 E N -0.264 119.999 120.200 0.105 0.000 2.150 172 E HA -0.113 4.237 4.350 0.000 0.000 0.193 172 E C 1.859 178.451 176.600 -0.013 0.000 0.985 172 E CA 0.869 57.344 56.400 0.126 0.000 0.814 172 E CB -0.288 29.578 29.700 0.277 0.000 0.752 172 E HN 0.265 nan 8.360 nan 0.000 0.466 173 L N 0.131 121.234 121.223 -0.199 0.000 2.093 173 L HA 0.023 4.363 4.340 0.000 0.000 0.208 173 L C 2.022 178.816 176.870 -0.127 0.000 1.085 173 L CA 2.124 56.622 54.840 -0.571 0.000 0.755 173 L CB -0.897 40.757 42.059 -0.675 0.000 0.904 173 L HN 0.158 nan 8.230 nan 0.000 0.435 174 G N -0.688 108.072 108.800 -0.068 0.000 2.418 174 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 174 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 174 G C 1.681 176.606 174.900 0.043 0.000 1.158 174 G CA 0.783 45.870 45.100 -0.022 0.000 0.771 174 G HN 0.414 nan 8.290 nan 0.000 0.545 175 K N -0.475 119.939 120.400 0.022 0.000 2.097 175 K HA 0.042 4.362 4.320 0.000 0.000 0.205 175 K C 2.349 178.967 176.600 0.030 0.000 1.050 175 K CA 0.736 57.041 56.287 0.030 0.000 0.938 175 K CB -0.258 32.259 32.500 0.028 0.000 0.718 175 K HN 0.261 nan 8.250 nan 0.000 0.442 176 L N 0.691 121.917 121.223 0.005 0.000 2.012 176 L HA -0.142 4.198 4.340 0.000 0.000 0.210 176 L C 1.903 178.741 176.870 -0.053 0.000 1.073 176 L CA 1.651 56.467 54.840 -0.041 0.000 0.748 176 L CB -0.606 41.382 42.059 -0.118 0.000 0.891 176 L HN 0.016 nan 8.230 nan 0.000 0.431 177 F N 0.548 120.429 119.950 -0.115 0.000 2.091 177 F HA -0.267 4.260 4.527 0.000 0.000 0.299 177 F C 2.679 178.445 175.800 -0.056 0.000 1.103 177 F CA 2.200 60.147 58.000 -0.087 0.000 1.228 177 F CB -0.403 38.542 39.000 -0.092 0.000 0.984 177 F HN 0.295 nan 8.300 nan 0.000 0.477 178 E N -0.356 119.930 120.200 0.143 0.000 2.058 178 E HA -0.202 4.148 4.350 0.000 0.000 0.194 178 E C 2.288 178.903 176.600 0.025 0.000 0.997 178 E CA 1.604 58.048 56.400 0.073 0.000 0.801 178 E CB -0.111 29.619 29.700 0.051 0.000 0.746 178 E HN 0.290 nan 8.360 nan 0.000 0.450 179 S N -0.125 115.578 115.700 0.005 0.000 2.359 179 S HA -0.150 4.320 4.470 0.000 0.000 0.224 179 S C 2.032 176.612 174.600 -0.034 0.000 1.035 179 S CA 1.266 59.458 58.200 -0.013 0.000 1.018 179 S CB -0.172 63.017 63.200 -0.017 0.000 0.876 179 S HN 0.153 nan 8.310 nan 0.000 0.448 180 V N 1.890 121.762 119.914 -0.069 0.000 2.427 180 V HA -0.141 3.979 4.120 0.000 0.000 0.248 180 V C 2.272 178.327 176.094 -0.065 0.000 1.051 180 V CA 1.526 63.769 62.300 -0.096 0.000 1.048 180 V CB -0.693 31.015 31.823 -0.192 0.000 0.666 180 V HN 0.479 nan 8.190 nan 0.000 0.456 181 E N -0.095 120.084 120.200 -0.037 0.000 2.153 181 E HA -0.166 4.184 4.350 0.000 0.000 0.194 181 E C 2.252 178.851 176.600 -0.003 0.000 0.988 181 E CA 1.311 57.709 56.400 -0.002 0.000 0.811 181 E CB -0.166 29.560 29.700 0.043 0.000 0.746 181 E HN 0.441 nan 8.360 nan 0.000 0.466 182 V N 1.263 121.175 119.914 -0.004 0.000 2.358 182 V HA -0.219 3.901 4.120 0.000 0.000 0.246 182 V C 2.221 178.309 176.094 -0.009 0.000 1.047 182 V CA 1.305 63.603 62.300 -0.003 0.000 1.035 182 V CB -0.281 31.541 31.823 -0.002 0.000 0.658 182 V HN 0.241 nan 8.190 nan 0.000 0.452 183 L N -0.175 121.037 121.223 -0.018 0.000 2.093 183 L HA -0.096 4.244 4.340 0.000 0.000 0.208 183 L C 2.539 179.397 176.870 -0.020 0.000 1.085 183 L CA 2.321 57.149 54.840 -0.020 0.000 0.755 183 L CB -0.762 41.280 42.059 -0.029 0.000 0.904 183 L HN 0.296 nan 8.230 nan 0.000 0.435 184 S N -1.038 114.648 115.700 -0.023 0.000 2.355 184 S HA -0.172 4.298 4.470 0.000 0.000 0.222 184 S C 2.149 176.742 174.600 -0.011 0.000 1.031 184 S CA 0.975 59.163 58.200 -0.020 0.000 0.993 184 S CB -0.257 62.930 63.200 -0.021 0.000 0.859 184 S HN 0.385 nan 8.310 nan 0.000 0.453 185 K N 1.327 121.723 120.400 -0.007 0.000 1.987 185 K HA -0.091 4.229 4.320 0.000 0.000 0.216 185 K C 2.343 178.941 176.600 -0.004 0.000 1.051 185 K CA 1.563 57.848 56.287 -0.003 0.000 0.942 185 K CB -1.185 31.314 32.500 -0.000 0.000 0.722 185 K HN 0.402 nan 8.250 nan 0.000 0.444 186 A N 1.086 123.902 122.820 -0.005 0.000 1.869 186 A HA -0.221 4.099 4.320 0.000 0.000 0.218 186 A C 2.391 179.971 177.584 -0.006 0.000 1.203 186 A CA 3.022 55.056 52.037 -0.005 0.000 0.638 186 A CB -0.974 18.023 19.000 -0.006 0.000 0.831 186 A HN 0.437 nan 8.150 nan 0.000 0.450 187 A N -0.987 121.828 122.820 -0.008 0.000 2.019 187 A HA -0.139 4.181 4.320 0.000 0.000 0.219 187 A C 2.041 179.621 177.584 -0.007 0.000 1.164 187 A CA 2.376 54.408 52.037 -0.009 0.000 0.644 187 A CB -0.357 18.636 19.000 -0.012 0.000 0.805 187 A HN 0.463 nan 8.150 nan 0.000 0.449 188 K N 0.388 120.784 120.400 -0.007 0.000 2.155 188 K HA -0.057 4.263 4.320 0.000 0.000 0.203 188 K C 1.707 178.305 176.600 -0.003 0.000 1.052 188 K CA 1.704 57.988 56.287 -0.005 0.000 0.948 188 K CB -0.192 32.306 32.500 -0.004 0.000 0.728 188 K HN 0.648 nan 8.250 nan 0.000 0.448 189 E N -0.396 119.802 120.200 -0.003 0.000 2.122 189 E HA -0.052 4.298 4.350 0.000 0.000 0.190 189 E C 1.927 178.526 176.600 -0.003 0.000 0.977 189 E CA 0.938 57.337 56.400 -0.002 0.000 0.820 189 E CB -0.085 29.614 29.700 -0.002 0.000 0.770 189 E HN 0.279 nan 8.360 nan 0.000 0.462 190 M N 0.560 120.158 119.600 -0.003 0.000 2.202 190 M HA -0.146 4.334 4.480 0.000 0.000 0.262 190 M C 2.373 178.671 176.300 -0.003 0.000 1.063 190 M CA 0.964 56.262 55.300 -0.003 0.000 1.097 190 M CB -0.259 32.338 32.600 -0.004 0.000 1.382 190 M HN 0.142 nan 8.290 nan 0.000 0.413 191 L N 0.671 121.892 121.223 -0.004 0.000 2.072 191 L HA 0.051 4.391 4.340 0.000 0.000 0.205 191 L C 2.554 179.422 176.870 -0.002 0.000 1.079 191 L CA 1.818 56.656 54.840 -0.003 0.000 0.752 191 L CB -0.830 41.227 42.059 -0.004 0.000 0.906 191 L HN 0.145 nan 8.230 nan 0.000 0.436 192 A N -0.112 122.707 122.820 -0.002 0.000 1.877 192 A HA -0.209 4.111 4.320 0.000 0.000 0.216 192 A C 2.063 179.646 177.584 -0.001 0.000 1.186 192 A CA 1.836 53.872 52.037 -0.002 0.000 0.620 192 A CB -0.824 18.175 19.000 -0.001 0.000 0.822 192 A HN 0.612 nan 8.150 nan 0.000 0.443 193 N N 0.443 119.142 118.700 -0.002 0.000 2.166 193 N HA -0.098 4.642 4.740 0.000 0.000 0.186 193 N C 1.849 177.358 175.510 -0.002 0.000 1.019 193 N CA 1.629 54.678 53.050 -0.001 0.000 0.856 193 N CB -0.454 38.032 38.487 -0.002 0.000 0.993 193 N HN 0.443 nan 8.380 nan 0.000 0.426 194 S N 0.153 115.852 115.700 -0.002 0.000 2.428 194 S HA 0.021 4.491 4.470 0.000 0.000 0.230 194 S C 2.069 176.668 174.600 -0.002 0.000 1.014 194 S CA 0.316 58.515 58.200 -0.002 0.000 0.957 194 S CB 0.133 63.332 63.200 -0.002 0.000 0.784 194 S HN 0.095 nan 8.310 nan 0.000 0.499 195 V N 1.410 121.323 119.914 -0.001 0.000 3.235 195 V HA 0.077 4.197 4.120 0.000 0.000 0.259 195 V C 1.709 177.802 176.094 -0.001 0.000 1.133 195 V CA 1.063 63.362 62.300 -0.001 0.000 1.128 195 V CB -0.344 31.478 31.823 -0.001 0.000 0.757 195 V HN 0.375 nan 8.190 nan 0.000 0.469 196 K N -0.037 120.362 120.400 -0.001 0.000 2.444 196 K HA 0.046 4.366 4.320 0.000 0.000 0.193 196 K C 1.622 178.222 176.600 -0.001 0.000 1.024 196 K CA 0.264 56.551 56.287 -0.001 0.000 1.077 196 K CB 0.121 32.621 32.500 -0.001 0.000 0.833 196 K HN 0.501 nan 8.250 nan 0.000 0.517 197 E N 0.688 120.888 120.200 -0.001 0.000 2.427 197 E HA -0.034 4.316 4.350 0.000 0.000 0.196 197 E C 1.100 177.700 176.600 -0.001 0.000 1.028 197 E CA 0.415 56.814 56.400 -0.001 0.000 0.864 197 E CB 0.145 29.845 29.700 -0.001 0.000 0.813 197 E HN 0.269 nan 8.360 nan 0.000 0.514 198 L N 0.478 121.701 121.223 -0.001 0.000 2.599 198 L HA 0.034 4.374 4.340 0.000 0.000 0.230 198 L C 1.115 177.985 176.870 -0.001 0.000 1.141 198 L CA 0.725 55.565 54.840 -0.001 0.000 0.877 198 L CB -0.045 42.014 42.059 -0.001 0.000 1.009 198 L HN 0.153 nan 8.230 nan 0.000 0.447 199 T N -6.148 108.406 114.554 -0.001 0.000 3.684 199 T HA 0.285 4.635 4.350 0.000 0.000 0.317 199 T C 0.161 174.860 174.700 -0.000 0.000 0.922 199 T CA -0.343 61.757 62.100 -0.000 0.000 0.999 199 T CB 0.283 69.151 68.868 -0.000 0.000 1.204 199 T HN -0.006 nan 8.240 nan 0.000 0.534 200 S N 0.000 115.700 115.700 -0.000 0.000 2.498 200 S HA 0.000 4.470 4.470 0.000 0.000 0.327 200 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 200 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 200 S HN 0.000 nan 8.310 nan 0.000 0.517