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 1sxi_1_B DATA FIRST_RESID 60 DATA SEQUENCE TTTVGVIIPD ISNIFYAELA RGIEDIATXY KYNIILSNSD QNQDKELHLL DATA SEQUENCE NNXLGKQVDG IIFXSGNVTE EHVEELKKSP VPVVLAASIE STNQIPSVTI DATA SEQUENCE DYEQAAFDAV QSLIDSGHKN IAFVSGTLEE PINHAKKVKG YKRALTESGL DATA SEQUENCE PVRDSYIVEG DYTYDSGIEA VEKLLEEDEK PTAIFVGTDE XALGVIHGAQ DATA SEQUENCE DRGLNVPNDL EIIGFDNTRL STXVRPQLTS VVQPXYDIGA VAXRLLTKYX DATA SEQUENCE NKETVDSSIV QLPHRIEFRQ STK 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 60 T HA 0.000 nan 4.350 nan 0.000 0.228 60 T C 0.000 174.678 174.700 -0.036 0.000 1.109 60 T CA 0.000 62.102 62.100 0.004 0.000 1.349 60 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 61 T N 1.557 116.071 114.554 -0.066 0.000 2.930 61 T HA 0.532 4.882 4.350 -0.001 0.000 0.306 61 T C 0.449 174.999 174.700 -0.250 0.000 1.045 61 T CA -0.009 61.953 62.100 -0.230 0.000 1.134 61 T CB 1.319 69.921 68.868 -0.443 0.000 0.961 61 T HN 0.847 nan 8.240 nan 0.000 0.545 62 T N -0.882 113.508 114.554 -0.273 0.000 2.933 62 T HA 0.604 4.954 4.350 -0.001 0.000 0.305 62 T C -0.720 173.877 174.700 -0.172 0.000 1.092 62 T CA -0.808 61.191 62.100 -0.169 0.000 1.008 62 T CB 1.517 70.343 68.868 -0.070 0.000 1.102 62 T HN 1.124 nan 8.240 nan 0.000 0.469 63 V N 0.434 120.300 119.914 -0.080 0.000 2.604 63 V HA 0.995 5.114 4.120 -0.001 0.000 0.305 63 V C 0.310 176.406 176.094 0.003 0.000 1.043 63 V CA -0.577 61.703 62.300 -0.033 0.000 0.888 63 V CB 1.396 33.241 31.823 0.036 0.000 0.995 63 V HN 1.331 nan 8.190 nan 0.000 0.429 64 G N 2.726 111.526 108.800 0.001 0.000 2.335 64 G HA2 0.589 4.548 3.960 -0.001 0.000 0.316 64 G HA3 0.589 4.548 3.960 -0.001 0.000 0.316 64 G C -0.909 174.010 174.900 0.032 0.000 1.129 64 G CA -0.625 44.480 45.100 0.009 0.000 0.899 64 G HN 0.981 nan 8.290 nan 0.000 0.448 65 V N 3.810 123.748 119.914 0.040 0.000 2.357 65 V HA 0.407 4.526 4.120 -0.001 0.000 0.284 65 V C -0.201 175.928 176.094 0.058 0.000 1.018 65 V CA -0.659 61.676 62.300 0.059 0.000 0.841 65 V CB 1.091 32.946 31.823 0.052 0.000 0.991 65 V HN 0.776 nan 8.190 nan 0.000 0.437 66 I N 7.051 127.682 120.570 0.102 0.000 2.382 66 I HA 0.756 4.926 4.170 -0.001 0.000 0.286 66 I C -0.488 175.702 176.117 0.121 0.000 1.002 66 I CA -0.112 61.251 61.300 0.104 0.000 1.135 66 I CB 1.243 39.304 38.000 0.102 0.000 1.288 66 I HN 0.639 nan 8.210 nan 0.000 0.448 67 I N 4.845 125.414 120.570 -0.001 0.000 2.785 67 I HA 0.720 4.890 4.170 -0.001 0.000 0.302 67 I C -2.423 173.543 176.117 -0.251 0.000 1.069 67 I CA -2.377 58.822 61.300 -0.169 0.000 1.045 67 I CB 2.082 39.964 38.000 -0.197 0.000 1.236 67 I HN 0.280 nan 8.210 nan 0.000 0.429 68 P HA -0.095 nan 4.420 nan 0.000 0.208 68 P C -0.504 176.638 177.300 -0.264 0.000 1.195 68 P CA 1.313 64.195 63.100 -0.364 0.000 0.927 68 P CB 0.130 31.525 31.700 -0.508 0.000 0.778 69 D N -1.791 118.422 120.400 -0.312 0.000 2.629 69 D HA 0.155 4.794 4.640 -0.001 0.000 0.250 69 D C 0.317 176.615 176.300 -0.004 0.000 1.126 69 D CA -0.613 53.332 54.000 -0.092 0.000 0.852 69 D CB 1.102 41.896 40.800 -0.010 0.000 1.335 69 D HN -0.231 nan 8.370 nan 0.000 0.518 70 I N 2.465 123.041 120.570 0.010 0.000 3.001 70 I HA -0.108 4.062 4.170 -0.001 0.000 0.268 70 I C 1.689 177.849 176.117 0.073 0.000 1.267 70 I CA 1.094 62.421 61.300 0.045 0.000 1.472 70 I CB 0.061 38.074 38.000 0.022 0.000 1.089 70 I HN 0.252 nan 8.210 nan 0.000 0.468 71 S N 0.348 116.092 115.700 0.073 0.000 2.362 71 S HA -0.055 4.415 4.470 -0.001 0.000 0.221 71 S C 1.086 175.752 174.600 0.110 0.000 1.032 71 S CA 0.317 58.564 58.200 0.077 0.000 0.973 71 S CB -0.509 62.730 63.200 0.064 0.000 0.849 71 S HN 0.543 nan 8.310 nan 0.000 0.465 72 N N 2.355 121.150 118.700 0.158 0.000 2.417 72 N HA 0.009 4.749 4.740 -0.001 0.000 0.272 72 N C 0.816 176.429 175.510 0.172 0.000 1.304 72 N CA 0.122 53.281 53.050 0.182 0.000 0.906 72 N CB 0.041 38.677 38.487 0.247 0.000 1.135 72 N HN 0.289 nan 8.380 nan 0.000 0.483 73 I N 3.315 123.959 120.570 0.123 0.000 2.399 73 I HA -0.310 3.859 4.170 -0.001 0.000 0.254 73 I C 1.816 177.971 176.117 0.063 0.000 1.146 73 I CA 0.921 62.275 61.300 0.090 0.000 1.412 73 I CB -0.418 37.629 38.000 0.078 0.000 1.076 73 I HN 0.499 nan 8.210 nan 0.000 0.432 74 F N 1.515 121.421 119.950 -0.073 0.000 2.091 74 F HA -0.325 4.201 4.527 -0.001 0.000 0.299 74 F C 2.346 178.020 175.800 -0.209 0.000 1.103 74 F CA 1.859 59.748 58.000 -0.185 0.000 1.228 74 F CB -0.335 38.450 39.000 -0.358 0.000 0.984 74 F HN -0.060 nan 8.300 nan 0.000 0.477 75 Y N 0.248 120.489 120.300 -0.098 0.000 2.220 75 Y HA -0.026 4.523 4.550 -0.001 0.000 0.291 75 Y C 2.599 178.409 175.900 -0.150 0.000 1.129 75 Y CA 0.902 58.894 58.100 -0.179 0.000 1.161 75 Y CB -1.435 37.009 38.460 -0.027 0.000 0.997 75 Y HN 0.154 nan 8.280 nan 0.000 0.522 76 A N 0.302 123.166 122.820 0.074 0.000 1.892 76 A HA -0.273 4.047 4.320 -0.001 0.000 0.218 76 A C 2.103 179.678 177.584 -0.015 0.000 1.188 76 A CA 2.230 54.289 52.037 0.037 0.000 0.631 76 A CB -0.705 18.322 19.000 0.046 0.000 0.822 76 A HN 0.542 nan 8.150 nan 0.000 0.447 77 E N -0.571 119.589 120.200 -0.067 0.000 2.028 77 E HA -0.103 4.247 4.350 -0.001 0.000 0.191 77 E C 2.082 178.619 176.600 -0.104 0.000 0.988 77 E CA 0.854 57.211 56.400 -0.072 0.000 0.799 77 E CB -0.289 29.367 29.700 -0.073 0.000 0.755 77 E HN 0.566 nan 8.360 nan 0.000 0.447 78 L N 0.804 121.878 121.223 -0.250 0.000 2.013 78 L HA -0.293 4.047 4.340 -0.001 0.000 0.212 78 L C 2.514 179.335 176.870 -0.082 0.000 1.073 78 L CA 1.493 56.193 54.840 -0.233 0.000 0.753 78 L CB -0.482 41.320 42.059 -0.429 0.000 0.890 78 L HN 0.170 nan 8.230 nan 0.000 0.432 79 A N 0.050 122.842 122.820 -0.046 0.000 1.859 79 A HA -0.325 3.994 4.320 -0.001 0.000 0.217 79 A C 2.227 179.821 177.584 0.016 0.000 1.198 79 A CA 2.241 54.283 52.037 0.008 0.000 0.629 79 A CB -0.704 18.312 19.000 0.027 0.000 0.830 79 A HN 0.416 nan 8.150 nan 0.000 0.446 80 R N 0.322 120.831 120.500 0.015 0.000 2.200 80 R HA -0.053 4.287 4.340 -0.001 0.000 0.234 80 R C 1.998 178.332 176.300 0.056 0.000 1.127 80 R CA 1.702 57.822 56.100 0.033 0.000 0.989 80 R CB -1.423 28.894 30.300 0.029 0.000 0.869 80 R HN 0.442 nan 8.270 nan 0.000 0.459 81 G N 0.491 109.323 108.800 0.053 0.000 2.453 81 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.215 81 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.215 81 G C 1.253 176.201 174.900 0.079 0.000 1.201 81 G CA 0.933 46.099 45.100 0.111 0.000 0.784 81 G HN 0.307 nan 8.290 nan 0.000 0.545 82 I N 1.150 121.736 120.570 0.027 0.000 2.399 82 I HA -0.111 4.058 4.170 -0.001 0.000 0.254 82 I C 2.434 178.583 176.117 0.054 0.000 1.146 82 I CA 1.238 62.551 61.300 0.022 0.000 1.412 82 I CB -0.337 37.677 38.000 0.023 0.000 1.076 82 I HN 0.242 nan 8.210 nan 0.000 0.432 83 E N 0.683 120.920 120.200 0.061 0.000 2.072 83 E HA -0.204 4.146 4.350 -0.001 0.000 0.191 83 E C 1.677 178.325 176.600 0.080 0.000 0.985 83 E CA 1.511 57.951 56.400 0.067 0.000 0.801 83 E CB -0.054 29.679 29.700 0.055 0.000 0.750 83 E HN 0.472 nan 8.360 nan 0.000 0.452 84 D N -0.407 120.052 120.400 0.099 0.000 2.123 84 D HA -0.076 4.564 4.640 -0.001 0.000 0.200 84 D C 1.726 178.108 176.300 0.136 0.000 0.976 84 D CA 0.662 54.731 54.000 0.116 0.000 0.831 84 D CB -0.001 40.889 40.800 0.150 0.000 0.974 84 D HN 0.137 nan 8.370 nan 0.000 0.469 85 I N 1.195 121.856 120.570 0.151 0.000 2.118 85 I HA -0.270 3.900 4.170 -0.001 0.000 0.241 85 I C 2.344 178.546 176.117 0.141 0.000 1.070 85 I CA 1.176 62.556 61.300 0.135 0.000 1.327 85 I CB -1.137 36.877 38.000 0.024 0.000 1.034 85 I HN -0.044 nan 8.210 nan 0.000 0.405 86 A N -0.223 122.652 122.820 0.091 0.000 1.933 86 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 86 A C 1.713 179.352 177.584 0.091 0.000 1.175 86 A CA 1.417 53.504 52.037 0.082 0.000 0.628 86 A CB -1.004 18.072 19.000 0.127 0.000 0.814 86 A HN 0.431 nan 8.150 nan 0.000 0.444 90 K N 0.562 121.008 120.400 0.076 0.000 3.167 90 K HA -0.191 4.129 4.320 -0.001 0.000 0.272 90 K C -1.103 175.683 176.600 0.309 0.000 1.137 90 K CA 0.665 57.041 56.287 0.148 0.000 0.800 90 K CB -1.908 30.664 32.500 0.121 0.000 1.253 90 K HN 0.616 nan 8.250 nan 0.000 0.497 91 Y N -0.006 120.357 120.300 0.105 0.000 2.480 91 Y HA 0.340 4.890 4.550 -0.001 0.000 0.323 91 Y C 1.016 176.944 175.900 0.047 0.000 1.267 91 Y CA -1.330 56.810 58.100 0.067 0.000 1.336 91 Y CB 1.203 39.692 38.460 0.048 0.000 1.361 91 Y HN 0.062 nan 8.280 nan 0.000 0.518 92 N N 1.306 120.111 118.700 0.176 0.000 2.392 92 N HA 0.360 5.100 4.740 -0.001 0.000 0.283 92 N C -1.767 173.792 175.510 0.083 0.000 1.003 92 N CA -0.669 52.438 53.050 0.095 0.000 0.892 92 N CB 1.348 39.861 38.487 0.043 0.000 1.193 92 N HN 0.271 nan 8.380 nan 0.000 0.487 93 I N 1.749 122.365 120.570 0.077 0.000 2.354 93 I HA 0.450 4.619 4.170 -0.001 0.000 0.292 93 I C -0.309 175.832 176.117 0.040 0.000 0.989 93 I CA -0.487 60.852 61.300 0.064 0.000 1.188 93 I CB 1.085 39.129 38.000 0.073 0.000 1.342 93 I HN 0.395 nan 8.210 nan 0.000 0.457 94 I N 6.054 126.641 120.570 0.029 0.000 2.362 94 I HA 0.337 4.506 4.170 -0.001 0.000 0.289 94 I C -0.739 175.389 176.117 0.019 0.000 0.994 94 I CA -0.732 60.578 61.300 0.018 0.000 1.158 94 I CB 1.485 39.489 38.000 0.007 0.000 1.315 94 I HN 0.411 nan 8.210 nan 0.000 0.451 95 L N 5.474 126.707 121.223 0.016 0.000 2.358 95 L HA 0.604 4.944 4.340 -0.001 0.000 0.268 95 L C -0.363 176.510 176.870 0.005 0.000 1.032 95 L CA 0.000 54.849 54.840 0.015 0.000 0.805 95 L CB 1.864 43.933 42.059 0.016 0.000 1.253 95 L HN 0.560 nan 8.230 nan 0.000 0.452 96 S N 1.968 117.668 115.700 0.001 0.000 2.550 96 S HA 0.328 4.798 4.470 -0.001 0.000 0.274 96 S C -1.104 173.485 174.600 -0.017 0.000 1.110 96 S CA -0.716 57.478 58.200 -0.010 0.000 1.013 96 S CB 0.441 63.634 63.200 -0.011 0.000 1.152 96 S HN 0.728 nan 8.310 nan 0.000 0.450 97 N N 2.101 120.785 118.700 -0.027 0.000 2.452 97 N HA 0.151 4.891 4.740 -0.001 0.000 0.266 97 N C 1.063 176.551 175.510 -0.036 0.000 1.175 97 N CA 0.136 53.162 53.050 -0.040 0.000 0.945 97 N CB 1.079 39.545 38.487 -0.034 0.000 1.063 97 N HN 0.589 nan 8.380 nan 0.000 0.472 98 S N 0.826 116.506 115.700 -0.034 0.000 2.631 98 S HA 0.041 4.511 4.470 -0.001 0.000 0.217 98 S C 0.231 174.821 174.600 -0.015 0.000 0.958 98 S CA -0.189 58.006 58.200 -0.009 0.000 0.920 98 S CB -0.217 63.008 63.200 0.041 0.000 0.776 98 S HN 0.620 nan 8.310 nan 0.000 0.517 99 D N 1.168 121.549 120.400 -0.031 0.000 3.041 99 D HA -0.265 4.374 4.640 -0.001 0.000 0.214 99 D C 0.260 176.551 176.300 -0.015 0.000 1.153 99 D CA 1.550 55.537 54.000 -0.022 0.000 0.972 99 D CB -1.103 39.687 40.800 -0.016 0.000 1.126 99 D HN 0.679 nan 8.370 nan 0.000 0.400 100 Q N -2.598 117.191 119.800 -0.017 0.000 2.480 100 Q HA -0.199 4.141 4.340 -0.001 0.000 0.277 100 Q C -0.956 175.063 176.000 0.031 0.000 1.005 100 Q CA 0.904 56.702 55.803 -0.008 0.000 1.005 100 Q CB -2.248 26.477 28.738 -0.021 0.000 1.263 100 Q HN 0.727 nan 8.270 nan 0.000 0.554 101 N N -1.801 116.930 118.700 0.052 0.000 2.225 101 N HA 0.289 5.028 4.740 -0.001 0.000 0.298 101 N C 0.524 176.101 175.510 0.112 0.000 1.076 101 N CA -0.723 52.371 53.050 0.074 0.000 0.792 101 N CB 0.947 39.462 38.487 0.047 0.000 1.498 101 N HN -0.075 nan 8.380 nan 0.000 0.474 102 Q N 0.124 120.016 119.800 0.153 0.000 2.182 102 Q HA -0.275 4.064 4.340 -0.001 0.000 0.213 102 Q C 0.107 176.122 176.000 0.025 0.000 1.000 102 Q CA 2.530 58.431 55.803 0.163 0.000 0.889 102 Q CB -0.282 28.553 28.738 0.162 0.000 0.932 102 Q HN 0.701 nan 8.270 nan 0.000 0.415 103 D N 0.361 120.780 120.400 0.032 0.000 2.084 103 D HA -0.138 4.501 4.640 -0.001 0.000 0.196 103 D C 1.731 178.064 176.300 0.055 0.000 0.985 103 D CA 1.192 55.207 54.000 0.024 0.000 0.826 103 D CB -0.304 40.516 40.800 0.034 0.000 0.978 103 D HN 0.026 nan 8.370 nan 0.000 0.456 104 K N 1.053 121.481 120.400 0.046 0.000 2.063 104 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 104 K C 1.809 178.432 176.600 0.038 0.000 1.048 104 K CA 1.305 57.606 56.287 0.023 0.000 0.928 104 K CB -0.046 32.455 32.500 0.001 0.000 0.713 104 K HN 0.205 nan 8.250 nan 0.000 0.442 105 E N -0.008 120.224 120.200 0.054 0.000 2.006 105 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 105 E C 2.091 178.636 176.600 -0.093 0.000 0.993 105 E CA 1.439 57.861 56.400 0.036 0.000 0.808 105 E CB -0.273 29.561 29.700 0.223 0.000 0.764 105 E HN 0.210 nan 8.360 nan 0.000 0.449 106 L N 1.016 122.154 121.223 -0.142 0.000 2.129 106 L HA -0.238 4.102 4.340 -0.001 0.000 0.212 106 L C 2.752 179.554 176.870 -0.113 0.000 1.087 106 L CA 0.992 55.706 54.840 -0.209 0.000 0.757 106 L CB -0.662 41.251 42.059 -0.243 0.000 0.896 106 L HN 0.298 nan 8.230 nan 0.000 0.434 107 H N 0.897 119.891 119.070 -0.126 0.000 2.256 107 H HA -0.155 4.400 4.556 -0.001 0.000 0.299 107 H C 2.287 177.555 175.328 -0.100 0.000 1.071 107 H CA 1.957 57.948 56.048 -0.095 0.000 1.280 107 H CB -0.246 29.477 29.762 -0.066 0.000 1.370 107 H HN 0.230 nan 8.280 nan 0.000 0.490 108 L N 0.312 121.615 121.223 0.134 0.000 2.129 108 L HA -0.206 4.133 4.340 -0.001 0.000 0.212 108 L C 2.829 179.671 176.870 -0.048 0.000 1.087 108 L CA 0.668 55.530 54.840 0.037 0.000 0.757 108 L CB -0.453 41.592 42.059 -0.024 0.000 0.896 108 L HN 0.191 nan 8.230 nan 0.000 0.434 109 L N 0.205 121.352 121.223 -0.127 0.000 2.265 109 L HA -0.215 4.124 4.340 -0.001 0.000 0.215 109 L C 1.994 178.791 176.870 -0.123 0.000 1.117 109 L CA 1.730 56.460 54.840 -0.184 0.000 0.782 109 L CB -0.479 41.421 42.059 -0.265 0.000 0.914 109 L HN 0.308 nan 8.230 nan 0.000 0.441 110 N N -1.550 117.091 118.700 -0.098 0.000 2.258 110 N HA -0.072 4.668 4.740 -0.001 0.000 0.183 110 N C 0.967 176.446 175.510 -0.052 0.000 1.029 110 N CA 0.179 53.171 53.050 -0.096 0.000 0.857 110 N CB 0.023 38.416 38.487 -0.156 0.000 1.008 110 N HN 0.237 nan 8.380 nan 0.000 0.433 114 G N 0.898 109.680 108.800 -0.030 0.000 2.394 114 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.214 114 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.214 114 G C 1.184 176.072 174.900 -0.020 0.000 1.176 114 G CA 0.514 45.600 45.100 -0.023 0.000 0.786 114 G HN 0.078 nan 8.290 nan 0.000 0.533 115 K N -0.024 120.365 120.400 -0.018 0.000 2.589 115 K HA 0.033 4.353 4.320 -0.001 0.000 0.195 115 K C 0.981 177.568 176.600 -0.021 0.000 1.040 115 K CA 0.548 56.825 56.287 -0.017 0.000 0.950 115 K CB -0.204 32.287 32.500 -0.014 0.000 0.781 115 K HN 0.346 nan 8.250 nan 0.000 0.486 116 Q N -1.143 118.641 119.800 -0.026 0.000 2.454 116 Q HA -0.133 4.206 4.340 -0.001 0.000 0.307 116 Q C -1.054 174.923 176.000 -0.039 0.000 1.430 116 Q CA 0.552 56.337 55.803 -0.031 0.000 0.786 116 Q CB -1.717 27.006 28.738 -0.026 0.000 1.115 116 Q HN 0.228 nan 8.270 nan 0.000 0.389 117 V N -1.477 118.411 119.914 -0.043 0.000 2.481 117 V HA 0.556 4.676 4.120 -0.001 0.000 0.286 117 V C 0.719 176.774 176.094 -0.065 0.000 1.042 117 V CA 0.280 62.547 62.300 -0.055 0.000 0.928 117 V CB 1.922 33.718 31.823 -0.046 0.000 0.986 117 V HN 0.340 nan 8.190 nan 0.000 0.462 118 D N 3.082 123.427 120.400 -0.091 0.000 2.349 118 D HA 0.428 5.068 4.640 -0.001 0.000 0.224 118 D C 0.749 177.000 176.300 -0.081 0.000 1.029 118 D CA 1.165 55.109 54.000 -0.093 0.000 0.879 118 D CB 0.380 41.103 40.800 -0.129 0.000 0.906 118 D HN 1.066 nan 8.370 nan 0.000 0.528 119 G N -0.075 108.682 108.800 -0.072 0.000 2.667 119 G HA2 0.561 4.521 3.960 -0.001 0.000 0.294 119 G HA3 0.561 4.521 3.960 -0.001 0.000 0.294 119 G C -1.736 173.154 174.900 -0.016 0.000 1.467 119 G CA -0.796 44.281 45.100 -0.038 0.000 0.852 119 G HN 0.058 nan 8.290 nan 0.000 0.521 120 I N 0.864 121.439 120.570 0.009 0.000 2.534 120 I HA 0.341 4.511 4.170 -0.001 0.000 0.288 120 I C -1.017 175.150 176.117 0.082 0.000 1.077 120 I CA -0.733 60.586 61.300 0.032 0.000 1.051 120 I CB 2.286 40.290 38.000 0.005 0.000 1.234 120 I HN 0.234 nan 8.210 nan 0.000 0.425 121 I N 6.922 127.551 120.570 0.099 0.000 2.291 121 I HA 0.275 4.445 4.170 -0.001 0.000 0.290 121 I C -0.255 175.983 176.117 0.201 0.000 1.050 121 I CA 0.168 61.543 61.300 0.125 0.000 1.245 121 I CB 0.362 38.415 38.000 0.089 0.000 1.405 121 I HN 0.362 nan 8.210 nan 0.000 0.478 125 G N 1.070 109.754 108.800 -0.193 0.000 2.662 125 G HA2 0.224 4.184 3.960 -0.001 0.000 0.212 125 G HA3 0.224 4.184 3.960 -0.001 0.000 0.212 125 G C 0.225 175.046 174.900 -0.131 0.000 1.141 125 G CA 0.033 45.047 45.100 -0.142 0.000 0.797 125 G HN 0.731 nan 8.290 nan 0.000 0.531 126 N N -0.068 118.533 118.700 -0.164 0.000 2.549 126 N HA 0.357 5.096 4.740 -0.001 0.000 0.281 126 N C -1.401 173.907 175.510 -0.336 0.000 1.084 126 N CA -0.476 52.477 53.050 -0.161 0.000 0.862 126 N CB 2.047 40.485 38.487 -0.080 0.000 1.333 126 N HN -0.181 nan 8.380 nan 0.000 0.523 127 V N 3.453 123.195 119.914 -0.287 0.000 2.218 127 V HA 0.132 4.251 4.120 -0.001 0.000 0.261 127 V C 1.084 177.087 176.094 -0.152 0.000 1.142 127 V CA -0.449 61.656 62.300 -0.327 0.000 0.965 127 V CB -0.129 31.605 31.823 -0.149 0.000 1.190 127 V HN 0.723 nan 8.190 nan 0.000 0.478 128 T N 0.811 115.278 114.554 -0.144 0.000 2.726 128 T HA 0.142 4.492 4.350 -0.001 0.000 0.294 128 T C 1.191 175.985 174.700 0.156 0.000 1.013 128 T CA -0.124 62.027 62.100 0.086 0.000 0.996 128 T CB 0.965 69.946 68.868 0.188 0.000 1.016 128 T HN 0.523 nan 8.240 nan 0.000 0.529 129 E N 0.139 120.409 120.200 0.117 0.000 2.150 129 E HA -0.060 4.290 4.350 -0.001 0.000 0.193 129 E C 2.093 178.756 176.600 0.105 0.000 0.985 129 E CA 1.382 57.839 56.400 0.094 0.000 0.814 129 E CB -0.411 29.326 29.700 0.062 0.000 0.752 129 E HN 0.818 nan 8.360 nan 0.000 0.466 130 E N 0.265 120.540 120.200 0.125 0.000 2.033 130 E HA -0.242 4.108 4.350 -0.001 0.000 0.199 130 E C 2.026 178.664 176.600 0.064 0.000 1.011 130 E CA 1.641 58.083 56.400 0.070 0.000 0.815 130 E CB -0.346 29.389 29.700 0.058 0.000 0.755 130 E HN 0.439 nan 8.360 nan 0.000 0.451 131 H N 0.112 119.212 119.070 0.049 0.000 2.319 131 H HA -0.109 4.447 4.556 -0.001 0.000 0.299 131 H C 2.241 177.604 175.328 0.059 0.000 1.092 131 H CA 1.423 57.513 56.048 0.071 0.000 1.302 131 H CB -0.524 29.340 29.762 0.171 0.000 1.373 131 H HN -0.037 nan 8.280 nan 0.000 0.497 132 V N 1.184 121.218 119.914 0.201 0.000 2.278 132 V HA -0.314 3.806 4.120 -0.001 0.000 0.251 132 V C 2.153 178.286 176.094 0.064 0.000 1.062 132 V CA 2.435 64.805 62.300 0.117 0.000 1.038 132 V CB -0.597 31.279 31.823 0.088 0.000 0.646 132 V HN 0.716 nan 8.190 nan 0.000 0.447 133 E N -0.154 120.072 120.200 0.043 0.000 2.385 133 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 133 E C 1.896 178.491 176.600 -0.008 0.000 1.013 133 E CA 0.704 57.111 56.400 0.013 0.000 0.866 133 E CB -0.122 29.582 29.700 0.007 0.000 0.832 133 E HN 0.551 nan 8.360 nan 0.000 0.500 134 E N 0.864 121.055 120.200 -0.014 0.000 2.107 134 E HA -0.067 4.283 4.350 -0.001 0.000 0.191 134 E C 1.818 178.385 176.600 -0.055 0.000 0.982 134 E CA 0.610 56.978 56.400 -0.053 0.000 0.809 134 E CB -0.019 29.625 29.700 -0.094 0.000 0.756 134 E HN 0.208 nan 8.360 nan 0.000 0.459 135 L N 0.634 121.844 121.223 -0.022 0.000 2.072 135 L HA -0.047 4.292 4.340 -0.001 0.000 0.205 135 L C 2.251 179.103 176.870 -0.031 0.000 1.079 135 L CA 1.626 56.452 54.840 -0.022 0.000 0.752 135 L CB -0.928 41.160 42.059 0.049 0.000 0.906 135 L HN 0.172 nan 8.230 nan 0.000 0.436 136 K N -0.051 120.339 120.400 -0.017 0.000 2.283 136 K HA -0.149 4.171 4.320 -0.001 0.000 0.202 136 K C 1.820 178.398 176.600 -0.037 0.000 1.048 136 K CA 0.973 57.243 56.287 -0.028 0.000 0.948 136 K CB 0.191 32.684 32.500 -0.012 0.000 0.742 136 K HN 0.188 nan 8.250 nan 0.000 0.458 137 K N 0.398 120.775 120.400 -0.038 0.000 2.418 137 K HA 0.024 4.344 4.320 -0.001 0.000 0.195 137 K C 0.718 177.287 176.600 -0.051 0.000 1.035 137 K CA -0.091 56.170 56.287 -0.042 0.000 1.003 137 K CB 0.361 32.836 32.500 -0.042 0.000 0.793 137 K HN 0.018 nan 8.250 nan 0.000 0.494 138 S N 1.613 117.277 115.700 -0.059 0.000 2.563 138 S HA -0.009 4.460 4.470 -0.001 0.000 0.269 138 S C -1.230 173.334 174.600 -0.060 0.000 1.364 138 S CA -0.929 57.231 58.200 -0.066 0.000 1.010 138 S CB 0.546 63.702 63.200 -0.074 0.000 0.877 138 S HN 0.087 nan 8.310 nan 0.000 0.549 139 P HA 0.171 nan 4.420 nan 0.000 0.232 139 P C 0.086 177.356 177.300 -0.050 0.000 1.170 139 P CA 0.323 63.393 63.100 -0.049 0.000 0.824 139 P CB -0.125 31.548 31.700 -0.045 0.000 0.896 140 V N -3.610 116.270 119.914 -0.057 0.000 2.919 140 V HA 0.657 4.777 4.120 -0.001 0.000 0.316 140 V C -2.950 173.101 176.094 -0.073 0.000 1.077 140 V CA -3.158 59.109 62.300 -0.056 0.000 0.977 140 V CB 0.868 32.660 31.823 -0.051 0.000 1.039 140 V HN -0.248 nan 8.190 nan 0.000 0.441 141 P HA 0.410 nan 4.420 nan 0.000 0.270 141 P C -0.842 176.417 177.300 -0.068 0.000 1.223 141 P CA -0.039 62.987 63.100 -0.123 0.000 0.785 141 P CB 0.923 32.583 31.700 -0.067 0.000 0.923 142 V N 2.536 122.405 119.914 -0.076 0.000 2.795 142 V HA 0.360 4.479 4.120 -0.001 0.000 0.272 142 V C -0.966 175.160 176.094 0.052 0.000 1.130 142 V CA -0.781 61.526 62.300 0.011 0.000 0.931 142 V CB 1.290 33.120 31.823 0.013 0.000 1.062 142 V HN 0.413 nan 8.190 nan 0.000 0.476 143 V N 5.786 125.761 119.914 0.101 0.000 2.539 143 V HA 0.699 4.818 4.120 -0.001 0.000 0.292 143 V C 0.047 176.221 176.094 0.132 0.000 1.045 143 V CA -0.596 61.780 62.300 0.128 0.000 0.945 143 V CB 1.600 33.521 31.823 0.164 0.000 0.993 143 V HN 0.844 nan 8.190 nan 0.000 0.464 144 L N 4.347 125.637 121.223 0.112 0.000 2.417 144 L HA 0.714 5.054 4.340 -0.001 0.000 0.268 144 L C 0.523 177.433 176.870 0.068 0.000 1.158 144 L CA -0.047 54.834 54.840 0.068 0.000 0.819 144 L CB 1.391 43.460 42.059 0.018 0.000 1.112 144 L HN 0.980 nan 8.230 nan 0.000 0.458 145 A N 2.791 125.645 122.820 0.057 0.000 2.357 145 A HA 0.645 4.965 4.320 -0.001 0.000 0.295 145 A C 0.417 178.082 177.584 0.136 0.000 1.121 145 A CA 0.135 52.227 52.037 0.092 0.000 0.742 145 A CB 1.392 20.443 19.000 0.085 0.000 1.181 145 A HN 1.182 nan 8.150 nan 0.000 0.454 146 A N 1.612 124.547 122.820 0.191 0.000 2.847 146 A HA -0.071 4.248 4.320 -0.001 0.000 0.263 146 A C 0.486 178.163 177.584 0.156 0.000 1.391 146 A CA 1.311 53.524 52.037 0.294 0.000 0.866 146 A CB -2.314 16.944 19.000 0.429 0.000 1.057 146 A HN 1.585 nan 8.150 nan 0.000 0.673 147 S N 0.025 115.770 115.700 0.075 0.000 2.526 147 S HA 0.724 5.193 4.470 -0.001 0.000 0.293 147 S C -0.058 174.526 174.600 -0.027 0.000 1.092 147 S CA -0.169 57.999 58.200 -0.054 0.000 0.980 147 S CB 1.752 64.858 63.200 -0.156 0.000 1.048 147 S HN 1.235 nan 8.310 nan 0.000 0.483 148 I N 0.523 121.043 120.570 -0.083 0.000 2.353 148 I HA 0.587 4.757 4.170 -0.001 0.000 0.293 148 I C -0.114 175.977 176.117 -0.044 0.000 0.992 148 I CA -0.451 60.828 61.300 -0.036 0.000 1.268 148 I CB 1.002 38.962 38.000 -0.066 0.000 1.387 148 I HN 0.621 nan 8.210 nan 0.000 0.478 149 E N 4.599 124.795 120.200 -0.006 0.000 2.795 149 E HA 0.138 4.488 4.350 -0.001 0.000 0.226 149 E C 0.679 177.288 176.600 0.015 0.000 1.088 149 E CA -0.162 56.238 56.400 0.001 0.000 0.812 149 E CB 1.253 30.965 29.700 0.020 0.000 1.328 149 E HN 0.846 nan 8.360 nan 0.000 0.410 150 S N 2.162 117.867 115.700 0.009 0.000 2.461 150 S HA -0.273 4.196 4.470 -0.001 0.000 0.266 150 S C 1.421 176.035 174.600 0.023 0.000 1.138 150 S CA 2.734 60.943 58.200 0.015 0.000 1.146 150 S CB -0.018 63.194 63.200 0.020 0.000 1.042 150 S HN 0.597 nan 8.310 nan 0.000 0.448 151 T N 1.088 115.658 114.554 0.027 0.000 3.072 151 T HA 0.105 4.454 4.350 -0.001 0.000 0.266 151 T C 0.734 175.452 174.700 0.030 0.000 1.127 151 T CA 0.690 62.807 62.100 0.029 0.000 1.107 151 T CB -0.652 68.236 68.868 0.032 0.000 0.910 151 T HN 0.713 nan 8.240 nan 0.000 0.513 152 N N 0.701 119.421 118.700 0.033 0.000 2.708 152 N HA -0.255 4.484 4.740 -0.001 0.000 0.249 152 N C 0.894 176.427 175.510 0.039 0.000 1.097 152 N CA 0.405 53.477 53.050 0.037 0.000 0.710 152 N CB -0.530 37.977 38.487 0.033 0.000 1.032 152 N HN 0.594 nan 8.380 nan 0.000 0.551 153 Q N 0.273 120.095 119.800 0.038 0.000 2.107 153 Q HA 0.177 4.516 4.340 -0.001 0.000 0.195 153 Q C 1.229 177.251 176.000 0.035 0.000 0.964 153 Q CA 0.663 56.487 55.803 0.035 0.000 0.833 153 Q CB 0.497 29.254 28.738 0.032 0.000 0.910 153 Q HN 0.571 nan 8.270 nan 0.000 0.465 154 I N 1.704 122.299 120.570 0.043 0.000 2.396 154 I HA 0.282 4.451 4.170 -0.001 0.000 0.292 154 I C -2.465 173.689 176.117 0.061 0.000 0.999 154 I CA -2.735 58.592 61.300 0.044 0.000 1.310 154 I CB 1.407 39.446 38.000 0.065 0.000 1.404 154 I HN -0.103 nan 8.210 nan 0.000 0.496 155 P HA 0.021 nan 4.420 nan 0.000 0.258 155 P C -0.923 176.444 177.300 0.112 0.000 1.214 155 P CA 0.220 63.393 63.100 0.121 0.000 0.872 155 P CB 0.034 31.856 31.700 0.203 0.000 0.890 156 S N 2.249 118.005 115.700 0.093 0.000 2.621 156 S HA 0.638 5.108 4.470 -0.001 0.000 0.302 156 S C -0.557 174.093 174.600 0.084 0.000 1.093 156 S CA -0.873 57.377 58.200 0.084 0.000 1.017 156 S CB 1.870 65.113 63.200 0.070 0.000 1.077 156 S HN 0.188 nan 8.310 nan 0.000 0.517 157 V N 3.113 123.078 119.914 0.085 0.000 2.385 157 V HA 0.631 4.750 4.120 -0.001 0.000 0.277 157 V C -0.096 176.055 176.094 0.095 0.000 1.012 157 V CA 0.483 62.828 62.300 0.075 0.000 0.832 157 V CB 0.583 32.443 31.823 0.061 0.000 1.028 157 V HN 1.345 nan 8.190 nan 0.000 0.436 158 T N 4.962 119.571 114.554 0.090 0.000 2.541 158 T HA 0.724 5.074 4.350 -0.001 0.000 0.222 158 T C 0.011 174.686 174.700 -0.041 0.000 0.819 158 T CA -0.138 62.029 62.100 0.112 0.000 1.203 158 T CB 1.274 70.295 68.868 0.256 0.000 1.640 158 T HN 1.046 nan 8.240 nan 0.000 0.507 159 I N -2.335 118.073 120.570 -0.270 0.000 3.195 159 I HA 0.528 4.698 4.170 -0.001 0.000 0.313 159 I C -1.549 174.248 176.117 -0.534 0.000 1.237 159 I CA -1.050 59.992 61.300 -0.429 0.000 0.963 159 I CB 2.322 39.990 38.000 -0.553 0.000 1.278 159 I HN 0.442 nan 8.210 nan 0.000 0.460 160 D N 1.865 122.025 120.400 -0.401 0.000 2.600 160 D HA 0.132 4.772 4.640 -0.001 0.000 0.226 160 D C 0.701 176.827 176.300 -0.291 0.000 1.119 160 D CA 0.206 54.051 54.000 -0.258 0.000 1.051 160 D CB -0.107 40.590 40.800 -0.172 0.000 1.106 160 D HN 0.552 nan 8.370 nan 0.000 0.491 161 Y N 1.076 121.357 120.300 -0.031 0.000 2.139 161 Y HA -0.306 4.244 4.550 -0.001 0.000 0.282 161 Y C 2.408 178.356 175.900 0.080 0.000 1.179 161 Y CA 1.690 59.831 58.100 0.068 0.000 1.161 161 Y CB -0.167 38.318 38.460 0.042 0.000 0.970 161 Y HN 0.402 nan 8.280 nan 0.000 0.511 162 E N -0.092 120.203 120.200 0.158 0.000 2.118 162 E HA -0.262 4.088 4.350 -0.001 0.000 0.195 162 E C 2.087 178.748 176.600 0.101 0.000 0.992 162 E CA 1.514 57.979 56.400 0.108 0.000 0.804 162 E CB -0.186 29.539 29.700 0.041 0.000 0.741 162 E HN 0.291 nan 8.360 nan 0.000 0.458 163 Q N 0.454 120.274 119.800 0.033 0.000 1.941 163 Q HA -0.048 4.291 4.340 -0.001 0.000 0.201 163 Q C 2.376 178.475 176.000 0.166 0.000 0.982 163 Q CA 1.897 57.741 55.803 0.069 0.000 0.839 163 Q CB -1.045 27.709 28.738 0.027 0.000 0.904 163 Q HN 0.422 nan 8.270 nan 0.000 0.427 164 A N 1.008 123.808 122.820 -0.034 0.000 1.940 164 A HA -0.279 4.040 4.320 -0.001 0.000 0.221 164 A C 2.270 179.933 177.584 0.131 0.000 1.190 164 A CA 2.756 54.817 52.037 0.039 0.000 0.647 164 A CB -0.957 17.883 19.000 -0.267 0.000 0.821 164 A HN 0.460 nan 8.150 nan 0.000 0.457 165 A N -1.526 121.459 122.820 0.275 0.000 1.902 165 A HA -0.023 4.296 4.320 -0.001 0.000 0.217 165 A C 2.091 179.676 177.584 0.002 0.000 1.181 165 A CA 1.677 53.855 52.037 0.234 0.000 0.623 165 A CB -0.681 18.512 19.000 0.321 0.000 0.818 165 A HN 0.802 nan 8.150 nan 0.000 0.443 166 F N 1.197 121.122 119.950 -0.042 0.000 2.113 166 F HA -0.128 4.399 4.527 -0.001 0.000 0.297 166 F C 1.542 177.292 175.800 -0.083 0.000 1.103 166 F CA 1.979 59.938 58.000 -0.068 0.000 1.248 166 F CB -0.278 38.706 39.000 -0.028 0.000 0.999 166 F HN 0.223 nan 8.300 nan 0.000 0.475 167 D N 0.474 120.988 120.400 0.190 0.000 2.315 167 D HA -0.153 4.486 4.640 -0.001 0.000 0.211 167 D C 2.040 178.280 176.300 -0.100 0.000 0.977 167 D CA 1.233 55.279 54.000 0.077 0.000 0.894 167 D CB -0.300 40.609 40.800 0.181 0.000 0.910 167 D HN 0.437 nan 8.370 nan 0.000 0.490 168 A N -0.374 122.306 122.820 -0.233 0.000 1.887 168 A HA 0.033 4.353 4.320 -0.001 0.000 0.210 168 A C 2.347 179.710 177.584 -0.368 0.000 1.221 168 A CA 0.321 52.141 52.037 -0.361 0.000 0.635 168 A CB -0.443 18.133 19.000 -0.706 0.000 0.881 168 A HN 0.088 nan 8.150 nan 0.000 0.456 169 V N 0.279 119.917 119.914 -0.459 0.000 2.287 169 V HA -0.285 3.835 4.120 -0.001 0.000 0.248 169 V C 2.688 178.618 176.094 -0.274 0.000 1.053 169 V CA 2.388 64.507 62.300 -0.302 0.000 1.027 169 V CB -0.778 30.893 31.823 -0.254 0.000 0.646 169 V HN 0.655 nan 8.190 nan 0.000 0.447 170 Q N -0.246 119.298 119.800 -0.428 0.000 2.364 170 Q HA -0.100 4.240 4.340 -0.001 0.000 0.207 170 Q C 2.187 178.068 176.000 -0.199 0.000 0.970 170 Q CA 1.338 56.895 55.803 -0.409 0.000 0.888 170 Q CB -0.341 27.957 28.738 -0.733 0.000 0.951 170 Q HN 0.572 nan 8.270 nan 0.000 0.469 171 S N -1.358 114.265 115.700 -0.128 0.000 2.603 171 S HA 0.118 4.588 4.470 -0.001 0.000 0.220 171 S C 1.091 175.721 174.600 0.050 0.000 0.967 171 S CA 0.113 58.314 58.200 0.001 0.000 0.920 171 S CB 0.081 63.349 63.200 0.113 0.000 0.773 171 S HN 0.471 nan 8.310 nan 0.000 0.529 172 L N 0.118 121.356 121.223 0.025 0.000 2.609 172 L HA 0.261 4.600 4.340 -0.001 0.000 0.230 172 L C 1.593 178.551 176.870 0.147 0.000 1.087 172 L CA -0.023 54.901 54.840 0.140 0.000 0.874 172 L CB -0.024 42.083 42.059 0.081 0.000 1.114 172 L HN 0.288 nan 8.230 nan 0.000 0.488 173 I N 0.338 120.916 120.570 0.015 0.000 2.277 173 I HA -0.171 3.999 4.170 -0.001 0.000 0.243 173 I C 2.078 178.180 176.117 -0.025 0.000 1.094 173 I CA 1.308 62.598 61.300 -0.016 0.000 1.393 173 I CB -0.786 37.157 38.000 -0.095 0.000 1.078 173 I HN 0.232 nan 8.210 nan 0.000 0.417 174 D N 1.073 121.450 120.400 -0.038 0.000 2.088 174 D HA -0.143 4.496 4.640 -0.001 0.000 0.191 174 D C 2.265 178.539 176.300 -0.043 0.000 0.992 174 D CA 1.575 55.550 54.000 -0.043 0.000 0.831 174 D CB -0.417 40.355 40.800 -0.047 0.000 0.973 174 D HN 0.122 nan 8.370 nan 0.000 0.447 175 S N -0.460 115.226 115.700 -0.023 0.000 2.414 175 S HA -0.135 4.334 4.470 -0.001 0.000 0.241 175 S C 1.554 176.081 174.600 -0.121 0.000 1.079 175 S CA 1.820 59.994 58.200 -0.043 0.000 1.087 175 S CB -0.397 62.831 63.200 0.047 0.000 0.927 175 S HN 0.660 nan 8.310 nan 0.000 0.456 176 G N 0.912 109.639 108.800 -0.122 0.000 2.610 176 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.136 176 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.136 176 G C -0.495 174.248 174.900 -0.262 0.000 1.070 176 G CA -0.639 44.363 45.100 -0.162 0.000 0.812 176 G HN 0.477 nan 8.290 nan 0.000 0.495 177 H N -0.246 118.827 119.070 0.005 0.000 2.616 177 H HA 0.560 5.116 4.556 -0.001 0.000 0.353 177 H C 0.500 175.842 175.328 0.023 0.000 1.170 177 H CA -0.484 55.579 56.048 0.025 0.000 1.212 177 H CB 2.333 32.121 29.762 0.043 0.000 1.653 177 H HN 0.146 nan 8.280 nan 0.000 0.537 178 K N 1.197 121.703 120.400 0.176 0.000 2.474 178 K HA 0.046 4.366 4.320 -0.001 0.000 0.204 178 K C -0.678 176.000 176.600 0.131 0.000 1.220 178 K CA 0.228 56.578 56.287 0.106 0.000 0.966 178 K CB 0.619 33.158 32.500 0.066 0.000 1.049 178 K HN 0.546 nan 8.250 nan 0.000 0.554 179 N N 1.283 120.112 118.700 0.214 0.000 2.851 179 N HA 0.271 5.010 4.740 -0.001 0.000 0.248 179 N C -1.335 174.439 175.510 0.440 0.000 1.221 179 N CA -0.367 52.898 53.050 0.358 0.000 0.847 179 N CB 0.873 39.614 38.487 0.424 0.000 1.150 179 N HN -0.067 nan 8.380 nan 0.000 0.507 180 I N 1.245 122.052 120.570 0.394 0.000 2.297 180 I HA 0.465 4.634 4.170 -0.001 0.000 0.291 180 I C 0.653 177.127 176.117 0.595 0.000 1.033 180 I CA -0.722 60.792 61.300 0.357 0.000 1.253 180 I CB 0.731 38.893 38.000 0.271 0.000 1.396 180 I HN 0.393 nan 8.210 nan 0.000 0.476 181 A N 6.474 129.461 122.820 0.279 0.000 2.271 181 A HA 0.667 4.986 4.320 -0.001 0.000 0.288 181 A C -0.763 176.941 177.584 0.200 0.000 1.094 181 A CA -0.371 51.767 52.037 0.168 0.000 0.828 181 A CB 0.461 19.277 19.000 -0.307 0.000 1.091 181 A HN 0.648 nan 8.150 nan 0.000 0.493 182 F N 1.984 121.810 119.950 -0.205 0.000 2.445 182 F HA 0.546 5.072 4.527 -0.001 0.000 0.348 182 F C -0.971 174.654 175.800 -0.291 0.000 1.125 182 F CA -0.810 56.984 58.000 -0.343 0.000 0.983 182 F CB 1.402 39.865 39.000 -0.894 0.000 1.198 182 F HN 0.298 nan 8.300 nan 0.000 0.436 183 V N 6.297 125.826 119.914 -0.642 0.000 2.364 183 V HA 0.383 4.503 4.120 -0.001 0.000 0.272 183 V C -0.001 175.424 176.094 -1.116 0.000 1.036 183 V CA -0.066 61.791 62.300 -0.738 0.000 0.880 183 V CB 1.004 32.565 31.823 -0.436 0.000 0.991 183 V HN 0.868 nan 8.190 nan 0.000 0.460 184 S N 4.224 119.226 115.700 -1.162 0.000 2.801 184 S HA 0.903 5.373 4.470 -0.001 0.000 0.312 184 S C 0.187 174.378 174.600 -0.682 0.000 1.112 184 S CA -0.101 57.499 58.200 -1.000 0.000 0.943 184 S CB 1.794 64.388 63.200 -1.010 0.000 1.269 184 S HN 0.824 nan 8.310 nan 0.000 0.558 185 G N 0.270 108.691 108.800 -0.632 0.000 2.671 185 G HA2 0.528 4.487 3.960 -0.001 0.000 0.275 185 G HA3 0.528 4.487 3.960 -0.001 0.000 0.275 185 G C 0.130 174.747 174.900 -0.472 0.000 1.368 185 G CA -0.188 44.364 45.100 -0.913 0.000 1.044 185 G HN 1.237 nan 8.290 nan 0.000 0.543 186 T N -1.241 113.112 114.554 -0.335 0.000 2.908 186 T HA 0.054 4.404 4.350 -0.001 0.000 0.325 186 T C 1.297 175.962 174.700 -0.058 0.000 1.092 186 T CA 0.057 62.085 62.100 -0.120 0.000 1.125 186 T CB 0.508 69.375 68.868 -0.002 0.000 1.016 186 T HN 0.291 nan 8.240 nan 0.000 0.550 187 L N 0.849 122.052 121.223 -0.034 0.000 2.477 187 L HA 0.134 4.473 4.340 -0.001 0.000 0.220 187 L C 2.674 179.571 176.870 0.046 0.000 1.106 187 L CA 0.293 55.148 54.840 0.024 0.000 0.851 187 L CB -0.565 41.500 42.059 0.010 0.000 0.994 187 L HN 0.727 nan 8.230 nan 0.000 0.462 188 E N 1.072 121.271 120.200 -0.001 0.000 2.038 188 E HA -0.147 4.202 4.350 -0.001 0.000 0.195 188 E C 0.262 176.896 176.600 0.057 0.000 1.000 188 E CA 0.713 57.085 56.400 -0.046 0.000 0.803 188 E CB -0.195 29.490 29.700 -0.026 0.000 0.750 188 E HN 0.473 nan 8.360 nan 0.000 0.448 189 E N 1.804 122.065 120.200 0.101 0.000 2.608 189 E HA -0.096 4.254 4.350 -0.001 0.000 0.259 189 E C -1.894 174.832 176.600 0.210 0.000 0.951 189 E CA -0.832 55.636 56.400 0.114 0.000 0.945 189 E CB 0.216 29.952 29.700 0.060 0.000 0.916 189 E HN 0.052 nan 8.360 nan 0.000 0.477 190 P HA -0.239 nan 4.420 nan 0.000 0.215 190 P C 1.102 178.276 177.300 -0.210 0.000 1.157 190 P CA 1.312 64.362 63.100 -0.083 0.000 0.874 190 P CB 0.059 31.734 31.700 -0.041 0.000 0.790 191 I N -1.508 118.965 120.570 -0.162 0.000 2.182 191 I HA -0.373 3.797 4.170 -0.001 0.000 0.248 191 I C 1.715 177.743 176.117 -0.148 0.000 1.073 191 I CA 1.752 62.912 61.300 -0.234 0.000 1.335 191 I CB -0.980 36.820 38.000 -0.333 0.000 1.031 191 I HN 0.050 nan 8.210 nan 0.000 0.420 192 N N 0.243 118.904 118.700 -0.065 0.000 2.236 192 N HA -0.129 4.610 4.740 -0.001 0.000 0.195 192 N C 1.834 177.356 175.510 0.020 0.000 1.048 192 N CA 1.376 54.446 53.050 0.033 0.000 0.927 192 N CB -0.929 37.615 38.487 0.096 0.000 1.112 192 N HN 0.458 nan 8.380 nan 0.000 0.482 193 H N -0.210 118.888 119.070 0.047 0.000 2.496 193 H HA -0.023 4.533 4.556 -0.001 0.000 0.296 193 H C 0.863 176.217 175.328 0.043 0.000 1.107 193 H CA 1.665 57.743 56.048 0.050 0.000 1.263 193 H CB -0.185 29.597 29.762 0.033 0.000 1.369 193 H HN 0.288 nan 8.280 nan 0.000 0.541 194 A N 0.187 122.625 122.820 -0.637 0.000 2.259 194 A HA 0.168 4.488 4.320 -0.001 0.000 0.213 194 A C 1.896 179.381 177.584 -0.165 0.000 1.209 194 A CA -0.102 51.684 52.037 -0.418 0.000 0.910 194 A CB 0.541 19.211 19.000 -0.550 0.000 0.946 194 A HN 0.194 nan 8.150 nan 0.000 0.497 195 K N -0.231 120.100 120.400 -0.115 0.000 2.509 195 K HA 0.245 4.565 4.320 -0.001 0.000 0.205 195 K C 1.371 177.998 176.600 0.045 0.000 1.336 195 K CA 0.663 56.944 56.287 -0.010 0.000 0.912 195 K CB -0.345 32.170 32.500 0.025 0.000 1.568 195 K HN 0.247 nan 8.250 nan 0.000 0.475 196 K N 1.278 121.702 120.400 0.041 0.000 1.980 196 K HA 0.031 4.350 4.320 -0.001 0.000 0.208 196 K C 2.067 178.620 176.600 -0.078 0.000 1.043 196 K CA 1.248 57.571 56.287 0.061 0.000 0.938 196 K CB -0.311 32.253 32.500 0.107 0.000 0.724 196 K HN -0.183 nan 8.250 nan 0.000 0.438 197 V N 2.238 122.126 119.914 -0.044 0.000 2.546 197 V HA -0.287 3.833 4.120 -0.001 0.000 0.254 197 V C 2.297 178.428 176.094 0.061 0.000 1.076 197 V CA 1.750 64.022 62.300 -0.046 0.000 1.087 197 V CB -0.548 31.388 31.823 0.188 0.000 0.674 197 V HN 0.310 nan 8.190 nan 0.000 0.470 198 K N 0.850 121.283 120.400 0.054 0.000 1.967 198 K HA -0.076 4.244 4.320 -0.001 0.000 0.212 198 K C 2.253 178.905 176.600 0.086 0.000 1.044 198 K CA 1.625 57.951 56.287 0.065 0.000 0.942 198 K CB -1.063 31.455 32.500 0.031 0.000 0.726 198 K HN 0.389 nan 8.250 nan 0.000 0.440 199 G N -0.362 108.494 108.800 0.093 0.000 2.517 199 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.222 199 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.222 199 G C 1.440 176.447 174.900 0.178 0.000 1.109 199 G CA 1.410 46.606 45.100 0.160 0.000 0.746 199 G HN 0.541 nan 8.290 nan 0.000 0.576 200 Y N 0.907 121.167 120.300 -0.066 0.000 2.337 200 Y HA 0.183 4.732 4.550 -0.001 0.000 0.293 200 Y C 2.565 178.443 175.900 -0.037 0.000 1.123 200 Y CA 1.512 59.537 58.100 -0.124 0.000 1.201 200 Y CB 0.054 38.313 38.460 -0.335 0.000 1.011 200 Y HN 0.122 nan 8.280 nan 0.000 0.545 201 K N -0.005 120.397 120.400 0.003 0.000 2.296 201 K HA -0.038 4.282 4.320 -0.001 0.000 0.200 201 K C 2.134 178.705 176.600 -0.049 0.000 1.048 201 K CA 0.462 56.707 56.287 -0.070 0.000 0.966 201 K CB -0.008 32.549 32.500 0.094 0.000 0.754 201 K HN 0.162 nan 8.250 nan 0.000 0.466 202 R N 0.630 121.158 120.500 0.047 0.000 2.240 202 R HA 0.070 4.410 4.340 -0.001 0.000 0.203 202 R C 1.713 178.165 176.300 0.253 0.000 1.011 202 R CA 0.737 56.910 56.100 0.123 0.000 1.007 202 R CB 0.168 30.537 30.300 0.115 0.000 0.911 202 R HN 0.123 nan 8.270 nan 0.000 0.468 203 A N 0.804 123.705 122.820 0.134 0.000 1.878 203 A HA 0.023 4.343 4.320 -0.001 0.000 0.213 203 A C 2.174 179.644 177.584 -0.190 0.000 1.192 203 A CA 0.402 52.340 52.037 -0.165 0.000 0.619 203 A CB -0.316 18.381 19.000 -0.505 0.000 0.837 203 A HN 0.227 nan 8.150 nan 0.000 0.446 204 L N -0.950 120.117 121.223 -0.260 0.000 2.027 204 L HA -0.147 4.193 4.340 -0.001 0.000 0.206 204 L C 2.872 179.669 176.870 -0.121 0.000 1.074 204 L CA 1.912 56.611 54.840 -0.235 0.000 0.745 204 L CB -0.802 41.045 42.059 -0.352 0.000 0.898 204 L HN 0.462 nan 8.230 nan 0.000 0.433 205 T N -0.422 114.083 114.554 -0.082 0.000 2.737 205 T HA -0.180 4.169 4.350 -0.001 0.000 0.265 205 T C 1.477 176.175 174.700 -0.003 0.000 1.038 205 T CA 1.260 63.340 62.100 -0.032 0.000 1.144 205 T CB -0.101 68.759 68.868 -0.013 0.000 0.866 205 T HN 0.350 nan 8.240 nan 0.000 0.434 206 E N 0.517 120.739 120.200 0.036 0.000 2.526 206 E HA 0.045 4.395 4.350 -0.001 0.000 0.198 206 E C 0.976 177.594 176.600 0.030 0.000 1.091 206 E CA 0.048 56.484 56.400 0.059 0.000 0.880 206 E CB 0.062 29.853 29.700 0.152 0.000 0.873 206 E HN 0.197 nan 8.360 nan 0.000 0.527 207 S N -0.564 115.131 115.700 -0.009 0.000 3.021 207 S HA 0.283 4.752 4.470 -0.001 0.000 0.252 207 S C 0.509 175.090 174.600 -0.031 0.000 0.996 207 S CA 0.330 58.514 58.200 -0.026 0.000 1.084 207 S CB 0.534 63.699 63.200 -0.058 0.000 1.021 207 S HN 0.374 nan 8.310 nan 0.000 0.566 208 G N 2.115 110.900 108.800 -0.025 0.000 2.371 208 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.299 208 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.299 208 G C -0.410 174.469 174.900 -0.035 0.000 1.014 208 G CA 0.608 45.693 45.100 -0.025 0.000 1.097 208 G HN 0.569 nan 8.290 nan 0.000 0.512 209 L N 0.003 121.197 121.223 -0.050 0.000 2.406 209 L HA 0.390 4.729 4.340 -0.001 0.000 0.272 209 L C -2.154 174.673 176.870 -0.072 0.000 0.980 209 L CA -2.319 52.485 54.840 -0.061 0.000 0.831 209 L CB 2.493 44.507 42.059 -0.074 0.000 1.253 209 L HN -0.107 nan 8.230 nan 0.000 0.406 210 P HA -0.038 nan 4.420 nan 0.000 0.261 210 P C -0.520 176.730 177.300 -0.084 0.000 1.183 210 P CA -0.045 63.013 63.100 -0.069 0.000 0.761 210 P CB 0.457 32.113 31.700 -0.074 0.000 0.785 211 V N 6.320 126.204 119.914 -0.051 0.000 2.387 211 V HA 0.119 4.239 4.120 -0.001 0.000 0.260 211 V C 0.980 177.074 176.094 0.000 0.000 1.054 211 V CA 0.083 62.376 62.300 -0.012 0.000 0.967 211 V CB -0.357 31.479 31.823 0.021 0.000 1.036 211 V HN 0.440 nan 8.190 nan 0.000 0.481 212 R N 3.422 123.910 120.500 -0.019 0.000 2.312 212 R HA 0.323 4.663 4.340 -0.001 0.000 0.311 212 R C 0.228 176.580 176.300 0.086 0.000 1.004 212 R CA -0.601 55.471 56.100 -0.047 0.000 0.902 212 R CB 1.265 31.388 30.300 -0.295 0.000 1.073 212 R HN 0.639 nan 8.270 nan 0.000 0.457 213 D N 0.564 121.011 120.400 0.077 0.000 2.347 213 D HA -0.078 4.561 4.640 -0.001 0.000 0.213 213 D C 1.096 177.465 176.300 0.114 0.000 0.985 213 D CA 0.784 54.844 54.000 0.101 0.000 0.879 213 D CB 0.378 41.218 40.800 0.067 0.000 0.919 213 D HN 0.337 nan 8.370 nan 0.000 0.526 214 S N -0.480 115.300 115.700 0.135 0.000 2.470 214 S HA -0.073 4.397 4.470 -0.001 0.000 0.225 214 S C 1.309 176.087 174.600 0.297 0.000 1.006 214 S CA 0.110 58.416 58.200 0.175 0.000 0.934 214 S CB -0.007 63.296 63.200 0.173 0.000 0.778 214 S HN 0.138 nan 8.310 nan 0.000 0.517 215 Y N 1.080 121.420 120.300 0.065 0.000 2.523 215 Y HA 0.365 4.914 4.550 -0.001 0.000 0.279 215 Y C 0.386 176.296 175.900 0.016 0.000 1.139 215 Y CA -0.696 57.446 58.100 0.069 0.000 1.296 215 Y CB 0.152 38.710 38.460 0.164 0.000 1.045 215 Y HN 0.173 nan 8.280 nan 0.000 0.538 216 I N 1.252 121.922 120.570 0.167 0.000 2.281 216 I HA 0.112 4.282 4.170 -0.001 0.000 0.293 216 I C -0.009 176.072 176.117 -0.061 0.000 1.085 216 I CA -0.671 60.655 61.300 0.044 0.000 1.257 216 I CB 0.354 38.427 38.000 0.121 0.000 1.430 216 I HN -0.288 nan 8.210 nan 0.000 0.489 217 V N 7.198 126.996 119.914 -0.192 0.000 2.483 217 V HA 0.433 4.553 4.120 -0.001 0.000 0.295 217 V C -0.078 175.828 176.094 -0.314 0.000 1.035 217 V CA -0.464 61.709 62.300 -0.212 0.000 0.896 217 V CB 2.092 33.793 31.823 -0.203 0.000 0.986 217 V HN 0.830 nan 8.190 nan 0.000 0.447 218 E N 4.375 124.430 120.200 -0.242 0.000 2.156 218 E HA 0.671 5.020 4.350 -0.001 0.000 0.279 218 E C -0.025 176.418 176.600 -0.263 0.000 0.965 218 E CA -0.187 56.050 56.400 -0.272 0.000 0.789 218 E CB 1.510 31.098 29.700 -0.188 0.000 1.098 218 E HN 0.972 nan 8.360 nan 0.000 0.397 219 G N 2.249 110.846 108.800 -0.338 0.000 2.735 219 G HA2 0.274 4.233 3.960 -0.001 0.000 0.301 219 G HA3 0.274 4.233 3.960 -0.001 0.000 0.301 219 G C -0.836 173.865 174.900 -0.331 0.000 1.279 219 G CA -0.700 44.223 45.100 -0.295 0.000 1.019 219 G HN 0.677 nan 8.290 nan 0.000 0.497 220 D N -2.467 117.791 120.400 -0.236 0.000 3.068 220 D HA 0.212 4.852 4.640 -0.001 0.000 0.327 220 D C -0.422 175.847 176.300 -0.051 0.000 1.361 220 D CA -1.075 52.824 54.000 -0.168 0.000 0.877 220 D CB -0.393 40.383 40.800 -0.039 0.000 1.088 220 D HN 0.361 nan 8.370 nan 0.000 0.489 221 Y N -1.412 118.844 120.300 -0.074 0.000 4.236 221 Y HA -0.291 4.259 4.550 -0.001 0.000 0.220 221 Y C 0.014 175.908 175.900 -0.010 0.000 1.115 221 Y CA 0.937 59.007 58.100 -0.050 0.000 1.811 221 Y CB -2.459 35.990 38.460 -0.018 0.000 1.581 221 Y HN 0.235 nan 8.280 nan 0.000 0.643 222 T N -1.004 113.591 114.554 0.069 0.000 2.829 222 T HA 0.248 4.597 4.350 -0.001 0.000 0.280 222 T C 0.713 175.462 174.700 0.082 0.000 0.999 222 T CA -0.389 61.767 62.100 0.093 0.000 0.983 222 T CB 1.210 70.124 68.868 0.077 0.000 0.968 222 T HN 0.208 nan 8.240 nan 0.000 0.446 223 Y N 3.115 123.422 120.300 0.011 0.000 2.096 223 Y HA -0.285 4.264 4.550 -0.001 0.000 0.278 223 Y C 1.799 177.696 175.900 -0.006 0.000 1.192 223 Y CA 2.039 60.142 58.100 0.005 0.000 1.143 223 Y CB 0.004 38.481 38.460 0.028 0.000 0.963 223 Y HN 0.619 nan 8.280 nan 0.000 0.505 224 D N -0.817 119.685 120.400 0.169 0.000 2.350 224 D HA -0.121 4.519 4.640 -0.001 0.000 0.216 224 D C 2.327 178.598 176.300 -0.049 0.000 0.968 224 D CA 1.208 55.245 54.000 0.061 0.000 0.894 224 D CB -0.266 40.601 40.800 0.112 0.000 0.909 224 D HN 0.528 nan 8.370 nan 0.000 0.520 225 S N -0.835 114.821 115.700 -0.074 0.000 2.421 225 S HA 0.033 4.503 4.470 -0.001 0.000 0.224 225 S C 2.165 176.663 174.600 -0.171 0.000 1.035 225 S CA 0.815 58.946 58.200 -0.114 0.000 0.953 225 S CB -0.249 62.877 63.200 -0.123 0.000 0.810 225 S HN 0.152 nan 8.310 nan 0.000 0.497 226 G N 1.423 110.097 108.800 -0.211 0.000 2.509 226 G HA2 0.063 4.023 3.960 -0.001 0.000 0.218 226 G HA3 0.063 4.023 3.960 -0.001 0.000 0.218 226 G C 1.342 176.091 174.900 -0.251 0.000 1.124 226 G CA 0.780 45.731 45.100 -0.249 0.000 0.776 226 G HN 0.574 nan 8.290 nan 0.000 0.547 227 I N -0.196 120.220 120.570 -0.257 0.000 2.429 227 I HA 0.022 4.192 4.170 -0.001 0.000 0.247 227 I C 2.356 178.393 176.117 -0.134 0.000 1.099 227 I CA 0.437 61.615 61.300 -0.203 0.000 1.422 227 I CB -0.069 37.816 38.000 -0.192 0.000 1.112 227 I HN 0.017 nan 8.210 nan 0.000 0.430 228 E N 1.295 121.425 120.200 -0.118 0.000 2.333 228 E HA -0.138 4.212 4.350 -0.001 0.000 0.198 228 E C 2.098 178.633 176.600 -0.108 0.000 1.007 228 E CA 1.010 57.355 56.400 -0.092 0.000 0.845 228 E CB -0.003 29.651 29.700 -0.076 0.000 0.766 228 E HN 0.469 nan 8.360 nan 0.000 0.507 229 A N 0.834 123.570 122.820 -0.140 0.000 1.854 229 A HA -0.126 4.194 4.320 -0.001 0.000 0.214 229 A C 2.505 180.005 177.584 -0.142 0.000 1.192 229 A CA 1.561 53.504 52.037 -0.157 0.000 0.611 229 A CB -0.705 18.174 19.000 -0.201 0.000 0.832 229 A HN 0.174 nan 8.150 nan 0.000 0.442 230 V N -0.799 119.032 119.914 -0.138 0.000 2.490 230 V HA -0.214 3.905 4.120 -0.001 0.000 0.250 230 V C 2.240 178.278 176.094 -0.093 0.000 1.061 230 V CA 2.320 64.549 62.300 -0.119 0.000 1.064 230 V CB -1.167 30.593 31.823 -0.106 0.000 0.670 230 V HN 0.562 nan 8.190 nan 0.000 0.461 231 E N 0.900 121.049 120.200 -0.084 0.000 2.267 231 E HA -0.181 4.169 4.350 -0.001 0.000 0.197 231 E C 2.027 178.592 176.600 -0.059 0.000 0.998 231 E CA 1.510 57.873 56.400 -0.062 0.000 0.830 231 E CB -0.202 29.465 29.700 -0.055 0.000 0.751 231 E HN 0.695 nan 8.360 nan 0.000 0.491 232 K N -0.709 119.646 120.400 -0.074 0.000 2.108 232 K HA 0.121 4.441 4.320 -0.001 0.000 0.204 232 K C 2.216 178.772 176.600 -0.073 0.000 1.036 232 K CA 0.655 56.903 56.287 -0.065 0.000 0.965 232 K CB -0.171 32.287 32.500 -0.071 0.000 0.804 232 K HN 0.103 nan 8.250 nan 0.000 0.454 233 L N 1.112 122.268 121.223 -0.110 0.000 2.043 233 L HA -0.215 4.125 4.340 -0.001 0.000 0.212 233 L C 1.862 178.663 176.870 -0.116 0.000 1.075 233 L CA 1.039 55.786 54.840 -0.154 0.000 0.752 233 L CB -0.485 41.447 42.059 -0.212 0.000 0.891 233 L HN 0.124 nan 8.230 nan 0.000 0.432 234 L N -0.640 120.532 121.223 -0.084 0.000 2.650 234 L HA -0.030 4.310 4.340 -0.001 0.000 0.235 234 L C 1.427 178.278 176.870 -0.032 0.000 1.149 234 L CA 1.189 55.997 54.840 -0.054 0.000 0.887 234 L CB -0.488 41.544 42.059 -0.044 0.000 1.021 234 L HN 0.187 nan 8.230 nan 0.000 0.441 235 E N -0.645 119.535 120.200 -0.032 0.000 2.736 235 E HA 0.111 4.461 4.350 -0.001 0.000 0.208 235 E C -0.165 176.437 176.600 0.002 0.000 0.996 235 E CA -0.075 56.317 56.400 -0.013 0.000 1.104 235 E CB 0.610 30.300 29.700 -0.017 0.000 1.111 235 E HN 0.152 nan 8.360 nan 0.000 0.455 236 E N 0.877 121.083 120.200 0.009 0.000 2.191 236 E HA 0.019 4.368 4.350 -0.001 0.000 0.274 236 E C 0.537 177.176 176.600 0.064 0.000 0.948 236 E CA -0.312 56.118 56.400 0.050 0.000 0.802 236 E CB 1.193 30.935 29.700 0.070 0.000 1.137 236 E HN -0.064 nan 8.360 nan 0.000 0.397 237 D N 3.174 123.619 120.400 0.075 0.000 2.157 237 D HA -0.263 4.377 4.640 -0.001 0.000 0.191 237 D C -0.256 176.088 176.300 0.074 0.000 1.004 237 D CA 1.414 55.452 54.000 0.063 0.000 0.854 237 D CB 0.409 41.245 40.800 0.061 0.000 0.936 237 D HN 0.557 nan 8.370 nan 0.000 0.446 238 E N 0.229 120.498 120.200 0.114 0.000 2.346 238 E HA 0.151 4.501 4.350 -0.001 0.000 0.239 238 E C -0.653 176.045 176.600 0.163 0.000 0.943 238 E CA -0.574 55.903 56.400 0.128 0.000 0.751 238 E CB 0.510 30.291 29.700 0.135 0.000 1.241 238 E HN 0.023 nan 8.360 nan 0.000 0.423 239 K N 3.521 123.972 120.400 0.085 0.000 2.561 239 K HA 0.024 4.344 4.320 -0.001 0.000 0.280 239 K C -2.305 174.316 176.600 0.036 0.000 0.975 239 K CA -0.926 55.378 56.287 0.029 0.000 1.024 239 K CB -0.019 32.488 32.500 0.012 0.000 0.883 239 K HN 0.310 nan 8.250 nan 0.000 0.496 240 P HA -0.036 nan 4.420 nan 0.000 0.271 240 P C 0.628 177.929 177.300 0.003 0.000 1.216 240 P CA -0.004 63.042 63.100 -0.090 0.000 0.771 240 P CB 0.757 32.260 31.700 -0.328 0.000 0.864 241 T N -0.001 114.601 114.554 0.080 0.000 3.088 241 T HA 0.370 4.719 4.350 -0.001 0.000 0.259 241 T C 0.512 175.169 174.700 -0.073 0.000 1.122 241 T CA 0.473 62.643 62.100 0.116 0.000 1.095 241 T CB -0.129 68.942 68.868 0.337 0.000 0.930 241 T HN 0.516 nan 8.240 nan 0.000 0.508 242 A N 0.072 122.790 122.820 -0.169 0.000 2.599 242 A HA 0.688 5.008 4.320 -0.001 0.000 0.294 242 A C -1.644 175.885 177.584 -0.093 0.000 1.055 242 A CA -1.067 50.813 52.037 -0.261 0.000 0.683 242 A CB 0.873 19.463 19.000 -0.684 0.000 1.278 242 A HN 0.369 nan 8.150 nan 0.000 0.412 243 I N 0.879 121.426 120.570 -0.037 0.000 2.689 243 I HA 0.560 4.729 4.170 -0.001 0.000 0.299 243 I C -1.077 175.146 176.117 0.177 0.000 1.059 243 I CA -0.597 60.727 61.300 0.041 0.000 1.055 243 I CB 2.107 40.083 38.000 -0.041 0.000 1.243 243 I HN 0.653 nan 8.210 nan 0.000 0.425 244 F N 6.413 126.415 119.950 0.086 0.000 2.436 244 F HA 0.714 5.240 4.527 -0.001 0.000 0.340 244 F C -0.928 174.953 175.800 0.136 0.000 1.113 244 F CA -1.065 57.030 58.000 0.159 0.000 1.022 244 F CB 1.325 40.494 39.000 0.282 0.000 1.128 244 F HN 0.034 nan 8.300 nan 0.000 0.466 245 V N 5.942 125.680 119.914 -0.293 0.000 2.487 245 V HA 0.391 4.511 4.120 -0.001 0.000 0.298 245 V C 0.736 176.483 176.094 -0.579 0.000 1.028 245 V CA -0.309 61.732 62.300 -0.431 0.000 0.860 245 V CB 1.333 33.036 31.823 -0.199 0.000 0.991 245 V HN 0.974 nan 8.190 nan 0.000 0.427 246 G N 2.758 111.200 108.800 -0.596 0.000 2.920 246 G HA2 0.176 4.135 3.960 -0.001 0.000 0.208 246 G HA3 0.176 4.135 3.960 -0.001 0.000 0.208 246 G C 0.481 175.233 174.900 -0.246 0.000 1.159 246 G CA 0.425 45.266 45.100 -0.432 0.000 0.784 246 G HN 0.604 nan 8.290 nan 0.000 0.535 247 T N -0.112 114.350 114.554 -0.153 0.000 2.971 247 T HA 0.256 4.605 4.350 -0.001 0.000 0.304 247 T C -0.122 174.571 174.700 -0.011 0.000 1.038 247 T CA -0.589 61.479 62.100 -0.053 0.000 1.007 247 T CB 2.232 71.117 68.868 0.028 0.000 1.055 247 T HN -0.119 nan 8.240 nan 0.000 0.451 248 D N 1.579 122.002 120.400 0.037 0.000 2.106 248 D HA -0.053 4.586 4.640 -0.001 0.000 0.191 248 D C 1.121 177.447 176.300 0.044 0.000 0.997 248 D CA 1.369 55.397 54.000 0.047 0.000 0.834 248 D CB 0.101 40.947 40.800 0.076 0.000 0.956 248 D HN 0.605 nan 8.370 nan 0.000 0.448 252 L N 1.872 123.028 121.223 -0.112 0.000 2.261 252 L HA -0.012 4.327 4.340 -0.001 0.000 0.216 252 L C 2.465 179.136 176.870 -0.332 0.000 1.114 252 L CA 2.159 56.882 54.840 -0.195 0.000 0.777 252 L CB -0.640 41.408 42.059 -0.020 0.000 0.910 252 L HN 0.597 nan 8.230 nan 0.000 0.440 253 G N -1.306 107.240 108.800 -0.423 0.000 2.430 253 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.216 253 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.216 253 G C 1.534 176.197 174.900 -0.395 0.000 1.146 253 G CA 0.752 45.395 45.100 -0.762 0.000 0.793 253 G HN 0.254 nan 8.290 nan 0.000 0.537 254 V N 1.342 121.094 119.914 -0.270 0.000 2.307 254 V HA -0.095 4.025 4.120 -0.001 0.000 0.245 254 V C 2.672 178.682 176.094 -0.140 0.000 1.045 254 V CA 1.120 63.307 62.300 -0.188 0.000 1.024 254 V CB -0.525 31.202 31.823 -0.160 0.000 0.651 254 V HN 0.331 nan 8.190 nan 0.000 0.449 255 I N -0.448 120.033 120.570 -0.148 0.000 2.032 255 I HA -0.278 3.891 4.170 -0.001 0.000 0.228 255 I C 2.666 178.777 176.117 -0.009 0.000 1.030 255 I CA 1.996 63.238 61.300 -0.097 0.000 1.318 255 I CB -0.891 37.014 38.000 -0.157 0.000 1.049 255 I HN 0.330 nan 8.210 nan 0.000 0.387 256 H N 0.898 119.957 119.070 -0.019 0.000 2.260 256 H HA -0.201 4.354 4.556 -0.001 0.000 0.288 256 H C 2.204 177.515 175.328 -0.029 0.000 1.094 256 H CA 1.671 57.726 56.048 0.011 0.000 1.197 256 H CB -1.414 28.407 29.762 0.098 0.000 1.346 256 H HN 0.489 nan 8.280 nan 0.000 0.486 257 G N -0.423 108.403 108.800 0.043 0.000 2.564 257 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.217 257 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.217 257 G C 1.609 176.496 174.900 -0.022 0.000 1.120 257 G CA 1.153 46.237 45.100 -0.027 0.000 0.752 257 G HN 0.626 nan 8.290 nan 0.000 0.558 258 A N -0.610 122.206 122.820 -0.007 0.000 2.026 258 A HA 0.248 4.567 4.320 -0.001 0.000 0.201 258 A C 2.107 179.699 177.584 0.013 0.000 1.318 258 A CA 0.727 52.757 52.037 -0.011 0.000 0.857 258 A CB 0.057 19.041 19.000 -0.027 0.000 0.939 258 A HN 0.315 nan 8.150 nan 0.000 0.476 259 Q N 0.422 120.247 119.800 0.041 0.000 2.226 259 Q HA -0.168 4.172 4.340 -0.001 0.000 0.204 259 Q C 0.661 176.681 176.000 0.034 0.000 0.975 259 Q CA 1.345 57.177 55.803 0.049 0.000 0.866 259 Q CB -0.163 28.628 28.738 0.089 0.000 0.915 259 Q HN 0.533 nan 8.270 nan 0.000 0.440 260 D N -0.009 120.410 120.400 0.032 0.000 2.312 260 D HA -0.078 4.562 4.640 -0.001 0.000 0.211 260 D C 1.604 177.909 176.300 0.009 0.000 0.964 260 D CA 0.628 54.639 54.000 0.018 0.000 0.877 260 D CB 0.139 40.951 40.800 0.019 0.000 0.924 260 D HN 0.096 nan 8.370 nan 0.000 0.515 261 R N -0.590 119.914 120.500 0.007 0.000 2.246 261 R HA 0.142 4.481 4.340 -0.001 0.000 0.199 261 R C 1.536 177.839 176.300 0.005 0.000 0.984 261 R CA 0.772 56.873 56.100 0.001 0.000 1.015 261 R CB 0.463 30.760 30.300 -0.006 0.000 0.930 261 R HN 0.264 nan 8.270 nan 0.000 0.475 262 G N 0.198 109.004 108.800 0.010 0.000 2.253 262 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.209 262 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.209 262 G C 0.301 175.209 174.900 0.014 0.000 0.997 262 G CA -0.249 44.858 45.100 0.012 0.000 0.640 262 G HN 0.123 nan 8.290 nan 0.000 0.496 263 L N 0.743 121.973 121.223 0.013 0.000 2.456 263 L HA 0.292 4.631 4.340 -0.001 0.000 0.266 263 L C 0.692 177.575 176.870 0.022 0.000 1.258 263 L CA 0.074 54.923 54.840 0.015 0.000 0.823 263 L CB 0.225 42.289 42.059 0.008 0.000 1.100 263 L HN 0.369 nan 8.230 nan 0.000 0.531 264 N N -0.084 118.631 118.700 0.025 0.000 2.346 264 N HA 0.305 5.044 4.740 -0.001 0.000 0.289 264 N C -1.483 174.047 175.510 0.034 0.000 1.027 264 N CA -0.390 52.678 53.050 0.031 0.000 0.864 264 N CB 2.065 40.570 38.487 0.030 0.000 1.370 264 N HN 0.217 nan 8.380 nan 0.000 0.481 265 V N 5.712 125.649 119.914 0.037 0.000 2.407 265 V HA 0.390 4.510 4.120 -0.001 0.000 0.278 265 V C -1.172 174.949 176.094 0.044 0.000 1.037 265 V CA -1.188 61.135 62.300 0.038 0.000 0.900 265 V CB 1.613 33.455 31.823 0.032 0.000 0.983 265 V HN 0.650 nan 8.190 nan 0.000 0.459 266 P HA 0.046 nan 4.420 nan 0.000 0.245 266 P C 0.840 178.178 177.300 0.063 0.000 1.199 266 P CA 0.184 63.318 63.100 0.058 0.000 0.807 266 P CB 0.373 32.116 31.700 0.072 0.000 1.002 267 N N 0.919 119.650 118.700 0.053 0.000 2.484 267 N HA -0.168 4.571 4.740 -0.001 0.000 0.193 267 N C 0.446 175.988 175.510 0.054 0.000 1.033 267 N CA 1.428 54.508 53.050 0.050 0.000 0.906 267 N CB -0.118 38.392 38.487 0.037 0.000 0.947 267 N HN 0.327 nan 8.380 nan 0.000 0.448 268 D N -1.009 119.423 120.400 0.054 0.000 2.526 268 D HA 0.139 4.779 4.640 -0.001 0.000 0.293 268 D C -0.052 176.282 176.300 0.058 0.000 1.081 268 D CA -0.054 53.977 54.000 0.051 0.000 0.924 268 D CB 0.504 41.325 40.800 0.034 0.000 1.498 268 D HN 0.037 nan 8.370 nan 0.000 0.497 269 L N 1.175 122.424 121.223 0.043 0.000 2.438 269 L HA 0.472 4.811 4.340 -0.001 0.000 0.270 269 L C -1.291 175.583 176.870 0.007 0.000 0.972 269 L CA -0.607 54.241 54.840 0.015 0.000 0.831 269 L CB 2.157 44.211 42.059 -0.009 0.000 1.273 269 L HN -0.233 nan 8.230 nan 0.000 0.405 270 E N 5.376 125.556 120.200 -0.035 0.000 2.227 270 E HA 0.547 4.897 4.350 -0.001 0.000 0.282 270 E C -0.942 175.640 176.600 -0.030 0.000 1.015 270 E CA -0.412 55.976 56.400 -0.019 0.000 0.823 270 E CB 1.437 31.128 29.700 -0.015 0.000 1.081 270 E HN 0.451 nan 8.360 nan 0.000 0.396 271 I N 4.727 125.305 120.570 0.014 0.000 2.410 271 I HA 0.363 4.533 4.170 -0.001 0.000 0.286 271 I C -0.324 175.833 176.117 0.066 0.000 1.009 271 I CA -0.434 60.884 61.300 0.030 0.000 1.111 271 I CB 0.993 38.992 38.000 -0.000 0.000 1.262 271 I HN 0.505 nan 8.210 nan 0.000 0.443 272 I N 4.767 125.416 120.570 0.132 0.000 2.378 272 I HA 0.482 4.651 4.170 -0.001 0.000 0.291 272 I C 0.747 177.018 176.117 0.257 0.000 0.992 272 I CA -0.224 61.169 61.300 0.155 0.000 1.154 272 I CB 2.224 40.306 38.000 0.137 0.000 1.315 272 I HN 0.666 nan 8.210 nan 0.000 0.448 273 G N 5.191 114.085 108.800 0.155 0.000 2.557 273 G HA2 0.529 4.489 3.960 -0.001 0.000 0.302 273 G HA3 0.529 4.489 3.960 -0.001 0.000 0.302 273 G C -1.553 173.514 174.900 0.279 0.000 1.311 273 G CA -0.188 45.008 45.100 0.160 0.000 1.030 273 G HN 0.361 nan 8.290 nan 0.000 0.509 274 F N -0.852 119.131 119.950 0.055 0.000 2.578 274 F HA 0.523 5.049 4.527 -0.001 0.000 0.311 274 F C 0.182 175.978 175.800 -0.006 0.000 1.094 274 F CA -0.758 57.292 58.000 0.083 0.000 0.923 274 F CB 2.343 41.398 39.000 0.092 0.000 1.230 274 F HN 0.584 nan 8.300 nan 0.000 0.450 275 D N 1.554 122.210 120.400 0.426 0.000 1.798 275 D HA -0.192 4.448 4.640 -0.001 0.000 0.257 275 D C -0.129 176.287 176.300 0.193 0.000 0.691 275 D CA 1.272 55.415 54.000 0.238 0.000 1.306 275 D CB -0.858 40.019 40.800 0.129 0.000 1.429 275 D HN 0.690 nan 8.370 nan 0.000 0.772 276 N N 0.364 119.138 118.700 0.123 0.000 2.708 276 N HA -0.169 4.570 4.740 -0.001 0.000 0.255 276 N C -0.135 175.444 175.510 0.115 0.000 1.046 276 N CA 1.520 54.619 53.050 0.081 0.000 0.715 276 N CB -0.848 37.667 38.487 0.046 0.000 0.895 276 N HN 0.430 nan 8.380 nan 0.000 0.545 277 T N 0.042 114.671 114.554 0.125 0.000 4.326 277 T HA 0.112 4.462 4.350 -0.001 0.000 0.368 277 T C 1.443 176.191 174.700 0.080 0.000 1.189 277 T CA 0.286 62.461 62.100 0.125 0.000 0.907 277 T CB 0.300 69.247 68.868 0.132 0.000 1.887 277 T HN 0.427 nan 8.240 nan 0.000 0.509 278 R N -0.445 120.097 120.500 0.069 0.000 2.404 278 R HA 0.328 4.667 4.340 -0.001 0.000 0.237 278 R C 1.941 178.270 176.300 0.049 0.000 0.907 278 R CA 0.097 56.228 56.100 0.050 0.000 1.063 278 R CB -0.038 30.287 30.300 0.043 0.000 1.134 278 R HN 0.429 nan 8.270 nan 0.000 0.529 279 L N -0.098 121.160 121.223 0.057 0.000 2.270 279 L HA 0.065 4.404 4.340 -0.001 0.000 0.210 279 L C 1.773 178.671 176.870 0.046 0.000 1.104 279 L CA 0.573 55.446 54.840 0.054 0.000 0.804 279 L CB -0.116 41.982 42.059 0.064 0.000 0.937 279 L HN 0.092 nan 8.230 nan 0.000 0.450 280 S N -0.442 115.285 115.700 0.045 0.000 2.462 280 S HA -0.124 4.346 4.470 -0.001 0.000 0.243 280 S C 1.109 175.727 174.600 0.031 0.000 1.003 280 S CA 1.472 59.692 58.200 0.033 0.000 0.970 280 S CB -0.499 62.720 63.200 0.032 0.000 0.762 280 S HN 0.700 nan 8.310 nan 0.000 0.510 284 R N 1.523 122.092 120.500 0.115 0.000 2.725 284 R HA 0.506 4.845 4.340 -0.001 0.000 0.276 284 R C -3.113 173.251 176.300 0.107 0.000 1.189 284 R CA -0.793 55.366 56.100 0.098 0.000 1.083 284 R CB 2.155 32.514 30.300 0.099 0.000 1.262 284 R HN 0.726 nan 8.270 nan 0.000 0.415 285 P HA -0.014 nan 4.420 nan 0.000 0.268 285 P C -0.865 176.461 177.300 0.043 0.000 1.204 285 P CA -0.024 63.108 63.100 0.053 0.000 0.768 285 P CB 0.833 32.562 31.700 0.049 0.000 0.842 286 Q N 1.323 121.149 119.800 0.044 0.000 2.308 286 Q HA -0.001 4.339 4.340 -0.001 0.000 0.313 286 Q C 0.236 176.255 176.000 0.031 0.000 1.075 286 Q CA 0.074 55.900 55.803 0.037 0.000 0.995 286 Q CB 0.082 28.844 28.738 0.039 0.000 1.107 286 Q HN 0.438 nan 8.270 nan 0.000 0.380 287 L N 3.208 124.443 121.223 0.019 0.000 2.367 287 L HA 0.159 4.498 4.340 -0.001 0.000 0.275 287 L C 0.011 176.885 176.870 0.007 0.000 1.129 287 L CA 0.041 54.889 54.840 0.013 0.000 0.839 287 L CB 1.048 43.108 42.059 0.001 0.000 1.133 287 L HN 0.614 nan 8.230 nan 0.000 0.453 288 T N 1.840 116.394 114.554 0.000 0.000 2.761 288 T HA 0.463 4.813 4.350 -0.001 0.000 0.296 288 T C 0.102 174.750 174.700 -0.087 0.000 0.934 288 T CA -0.535 61.528 62.100 -0.063 0.000 1.091 288 T CB 0.868 69.692 68.868 -0.074 0.000 0.896 288 T HN 0.652 nan 8.240 nan 0.000 0.515 289 S N 2.417 118.051 115.700 -0.111 0.000 2.599 289 S HA 0.598 5.068 4.470 -0.001 0.000 0.294 289 S C -0.117 174.387 174.600 -0.160 0.000 1.094 289 S CA -0.808 57.348 58.200 -0.073 0.000 0.931 289 S CB 1.360 64.562 63.200 0.005 0.000 1.093 289 S HN 0.736 nan 8.310 nan 0.000 0.488 290 V N 3.054 122.854 119.914 -0.190 0.000 2.763 290 V HA 0.177 4.297 4.120 -0.001 0.000 0.306 290 V C 0.029 175.976 176.094 -0.245 0.000 1.059 290 V CA -0.100 61.975 62.300 -0.375 0.000 1.138 290 V CB 1.084 32.297 31.823 -1.016 0.000 0.940 290 V HN 0.635 nan 8.190 nan 0.000 0.489 291 V N 4.903 124.718 119.914 -0.166 0.000 2.394 291 V HA 0.318 4.438 4.120 -0.001 0.000 0.282 291 V C 0.062 176.164 176.094 0.015 0.000 1.031 291 V CA -0.304 61.968 62.300 -0.045 0.000 0.881 291 V CB 1.345 33.151 31.823 -0.027 0.000 0.982 291 V HN 0.953 nan 8.190 nan 0.000 0.451 292 Q N 7.065 126.927 119.800 0.103 0.000 2.413 292 Q HA 0.387 4.726 4.340 -0.001 0.000 0.258 292 Q C -2.115 173.993 176.000 0.180 0.000 1.037 292 Q CA -1.698 54.212 55.803 0.177 0.000 0.764 292 Q CB 1.643 30.576 28.738 0.325 0.000 1.217 292 Q HN 0.621 nan 8.270 nan 0.000 0.490 296 D N 1.719 122.129 120.400 0.016 0.000 2.097 296 D HA -0.112 4.528 4.640 -0.001 0.000 0.197 296 D C 2.144 178.404 176.300 -0.066 0.000 0.984 296 D CA 2.186 56.150 54.000 -0.061 0.000 0.826 296 D CB -0.025 40.803 40.800 0.046 0.000 0.973 296 D HN 0.325 nan 8.370 nan 0.000 0.460 297 I N 1.172 121.743 120.570 0.000 0.000 2.113 297 I HA -0.261 3.908 4.170 -0.001 0.000 0.242 297 I C 2.439 178.543 176.117 -0.020 0.000 1.057 297 I CA 1.806 63.120 61.300 0.024 0.000 1.314 297 I CB -1.588 36.462 38.000 0.084 0.000 1.022 297 I HN 0.090 nan 8.210 nan 0.000 0.408 298 G N 0.566 109.324 108.800 -0.070 0.000 2.575 298 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.215 298 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.215 298 G C 1.910 176.723 174.900 -0.144 0.000 1.262 298 G CA 1.499 46.541 45.100 -0.097 0.000 0.807 298 G HN 0.500 nan 8.290 nan 0.000 0.567 299 A N -0.167 122.475 122.820 -0.295 0.000 1.929 299 A HA -0.152 4.167 4.320 -0.001 0.000 0.221 299 A C 2.625 180.134 177.584 -0.125 0.000 1.211 299 A CA 2.685 54.558 52.037 -0.272 0.000 0.657 299 A CB -1.037 17.662 19.000 -0.502 0.000 0.827 299 A HN 0.428 nan 8.150 nan 0.000 0.462 300 V N -0.320 119.534 119.914 -0.100 0.000 2.407 300 V HA -0.089 4.031 4.120 -0.001 0.000 0.248 300 V C 2.019 178.096 176.094 -0.027 0.000 1.055 300 V CA 1.101 63.376 62.300 -0.041 0.000 1.049 300 V CB -1.595 30.215 31.823 -0.020 0.000 0.662 300 V HN 0.752 nan 8.190 nan 0.000 0.455 304 L N 2.184 123.370 121.223 -0.061 0.000 1.943 304 L HA -0.099 4.241 4.340 -0.001 0.000 0.215 304 L C 2.071 178.899 176.870 -0.069 0.000 1.074 304 L CA 2.023 56.805 54.840 -0.097 0.000 0.759 304 L CB -0.821 41.227 42.059 -0.018 0.000 0.888 304 L HN 0.288 nan 8.230 nan 0.000 0.433 305 L N -0.744 120.533 121.223 0.090 0.000 1.997 305 L HA -0.307 4.033 4.340 -0.001 0.000 0.216 305 L C 2.375 179.316 176.870 0.119 0.000 1.074 305 L CA 2.794 57.755 54.840 0.201 0.000 0.763 305 L CB -1.146 40.990 42.059 0.127 0.000 0.890 305 L HN 0.484 nan 8.230 nan 0.000 0.434 306 T N -0.631 113.945 114.554 0.036 0.000 2.620 306 T HA -0.315 4.034 4.350 -0.001 0.000 0.267 306 T C 1.893 176.616 174.700 0.038 0.000 1.044 306 T CA 2.041 64.169 62.100 0.047 0.000 1.161 306 T CB -0.333 68.510 68.868 -0.042 0.000 0.862 306 T HN 0.202 nan 8.240 nan 0.000 0.438 307 K N 0.120 120.497 120.400 -0.037 0.000 2.020 307 K HA -0.037 4.283 4.320 -0.001 0.000 0.212 307 K C 0.843 177.414 176.600 -0.048 0.000 1.050 307 K CA 1.064 57.296 56.287 -0.091 0.000 0.929 307 K CB -0.654 31.709 32.500 -0.230 0.000 0.714 307 K HN 0.384 nan 8.250 nan 0.000 0.443 311 K N 1.373 121.819 120.400 0.077 0.000 3.419 311 K HA -0.220 4.100 4.320 -0.001 0.000 0.272 311 K C -1.115 175.517 176.600 0.053 0.000 0.973 311 K CA 0.982 57.315 56.287 0.076 0.000 0.749 311 K CB -1.052 31.480 32.500 0.052 0.000 1.403 311 K HN 0.373 nan 8.250 nan 0.000 0.456 312 E N 0.215 120.438 120.200 0.039 0.000 2.249 312 E HA 0.257 4.607 4.350 -0.001 0.000 0.263 312 E C -0.197 176.393 176.600 -0.017 0.000 0.950 312 E CA -0.635 55.764 56.400 -0.002 0.000 0.827 312 E CB 1.274 30.954 29.700 -0.034 0.000 1.220 312 E HN 0.434 nan 8.360 nan 0.000 0.411 313 T N -1.598 112.944 114.554 -0.020 0.000 2.832 313 T HA 0.332 4.682 4.350 -0.001 0.000 0.296 313 T C -0.097 174.565 174.700 -0.064 0.000 0.968 313 T CA -0.740 61.350 62.100 -0.016 0.000 1.107 313 T CB 0.534 69.402 68.868 -0.001 0.000 0.916 313 T HN 0.081 nan 8.240 nan 0.000 0.517 314 V N 4.703 124.582 119.914 -0.057 0.000 2.304 314 V HA 0.199 4.319 4.120 -0.001 0.000 0.278 314 V C 1.036 177.118 176.094 -0.019 0.000 1.018 314 V CA -0.771 61.472 62.300 -0.095 0.000 0.814 314 V CB 0.893 32.601 31.823 -0.191 0.000 1.021 314 V HN 1.071 nan 8.190 nan 0.000 0.440 315 D N 2.551 122.939 120.400 -0.019 0.000 2.117 315 D HA -0.098 4.542 4.640 -0.001 0.000 0.198 315 D C 0.856 177.161 176.300 0.009 0.000 0.982 315 D CA 0.720 54.720 54.000 0.001 0.000 0.828 315 D CB 0.187 40.985 40.800 -0.003 0.000 0.967 315 D HN 0.452 nan 8.370 nan 0.000 0.464 316 S N 0.238 115.938 115.700 0.000 0.000 2.695 316 S HA 0.204 4.673 4.470 -0.001 0.000 0.275 316 S C 0.844 175.460 174.600 0.027 0.000 1.203 316 S CA -0.476 57.732 58.200 0.013 0.000 1.061 316 S CB 1.178 64.381 63.200 0.005 0.000 1.152 316 S HN 0.254 nan 8.310 nan 0.000 0.495 317 S N 2.887 118.621 115.700 0.057 0.000 2.377 317 S HA 0.082 4.552 4.470 -0.001 0.000 0.223 317 S C 0.787 175.445 174.600 0.096 0.000 1.030 317 S CA 0.188 58.453 58.200 0.108 0.000 0.970 317 S CB -0.285 62.993 63.200 0.131 0.000 0.830 317 S HN 0.767 nan 8.310 nan 0.000 0.473 318 I N 0.898 121.509 120.570 0.068 0.000 2.315 318 I HA 0.698 4.867 4.170 -0.001 0.000 0.291 318 I C -1.051 175.095 176.117 0.047 0.000 1.006 318 I CA -0.900 60.436 61.300 0.060 0.000 1.265 318 I CB 1.607 39.636 38.000 0.049 0.000 1.387 318 I HN -0.134 nan 8.210 nan 0.000 0.475 319 V N 5.797 125.740 119.914 0.049 0.000 2.680 319 V HA 0.459 4.578 4.120 -0.001 0.000 0.309 319 V C -0.382 175.731 176.094 0.031 0.000 1.052 319 V CA -0.466 61.855 62.300 0.036 0.000 0.908 319 V CB 1.816 33.660 31.823 0.034 0.000 1.001 319 V HN 0.865 nan 8.190 nan 0.000 0.431 320 Q N 3.571 123.381 119.800 0.016 0.000 2.304 320 Q HA 0.633 4.973 4.340 -0.001 0.000 0.270 320 Q C -1.866 174.133 176.000 -0.002 0.000 1.035 320 Q CA -0.554 55.248 55.803 -0.003 0.000 0.781 320 Q CB 2.084 30.815 28.738 -0.012 0.000 1.261 320 Q HN 0.682 nan 8.270 nan 0.000 0.444 321 L N 4.972 126.189 121.223 -0.010 0.000 2.344 321 L HA 0.631 4.971 4.340 -0.001 0.000 0.272 321 L C -2.020 174.863 176.870 0.020 0.000 1.035 321 L CA -2.132 52.714 54.840 0.010 0.000 0.807 321 L CB 1.562 43.634 42.059 0.021 0.000 1.237 321 L HN 0.558 nan 8.230 nan 0.000 0.442 322 P HA 0.122 nan 4.420 nan 0.000 0.271 322 P C -1.231 176.147 177.300 0.131 0.000 1.216 322 P CA 0.125 63.282 63.100 0.096 0.000 0.776 322 P CB 0.859 32.587 31.700 0.045 0.000 0.881 323 H N 1.988 121.024 119.070 -0.056 0.000 3.379 323 H HA 0.813 5.369 4.556 -0.001 0.000 0.298 323 H C -0.012 175.278 175.328 -0.063 0.000 1.672 323 H CA -0.846 55.158 56.048 -0.074 0.000 1.446 323 H CB 1.508 31.195 29.762 -0.125 0.000 1.710 323 H HN 0.647 nan 8.280 nan 0.000 0.791 324 R N -0.574 119.785 120.500 -0.234 0.000 3.139 324 R HA 0.419 4.759 4.340 -0.001 0.000 0.287 324 R C -2.002 174.183 176.300 -0.191 0.000 0.978 324 R CA -0.710 55.232 56.100 -0.263 0.000 0.837 324 R CB 0.064 30.281 30.300 -0.139 0.000 1.330 324 R HN 0.486 nan 8.270 nan 0.000 0.527 325 I N 0.756 121.204 120.570 -0.203 0.000 2.460 325 I HA 0.378 4.548 4.170 -0.001 0.000 0.298 325 I C -0.466 175.404 176.117 -0.411 0.000 0.989 325 I CA -0.914 60.153 61.300 -0.388 0.000 1.173 325 I CB 1.920 39.539 38.000 -0.635 0.000 1.338 325 I HN 0.608 nan 8.210 nan 0.000 0.456 326 E N 5.069 125.005 120.200 -0.440 0.000 2.145 326 E HA 0.469 4.818 4.350 -0.001 0.000 0.270 326 E C -1.578 174.798 176.600 -0.372 0.000 0.906 326 E CA -0.389 55.866 56.400 -0.242 0.000 0.761 326 E CB 0.806 30.440 29.700 -0.111 0.000 1.116 326 E HN 0.192 nan 8.360 nan 0.000 0.408 327 F N 3.571 123.520 119.950 -0.002 0.000 2.421 327 F HA 0.583 5.109 4.527 -0.001 0.000 0.337 327 F C 1.255 177.061 175.800 0.010 0.000 1.105 327 F CA -0.470 57.533 58.000 0.005 0.000 1.049 327 F CB 1.435 40.435 39.000 -0.000 0.000 1.139 327 F HN 0.393 nan 8.300 nan 0.000 0.479 328 R N 0.893 121.497 120.500 0.174 0.000 2.796 328 R HA 0.329 4.668 4.340 -0.001 0.000 0.096 328 R C -0.696 175.667 176.300 0.104 0.000 0.835 328 R CA -0.664 55.502 56.100 0.110 0.000 0.658 328 R CB 0.146 30.485 30.300 0.064 0.000 0.559 328 R HN 0.374 nan 8.270 nan 0.000 0.345 329 Q N 0.618 120.465 119.800 0.078 0.000 2.333 329 Q HA 0.228 4.568 4.340 -0.001 0.000 0.365 329 Q C -0.346 175.694 176.000 0.066 0.000 0.882 329 Q CA -0.192 55.653 55.803 0.071 0.000 1.124 329 Q CB 1.563 30.334 28.738 0.055 0.000 1.345 329 Q HN 0.502 nan 8.270 nan 0.000 0.409 330 S N -3.160 112.585 115.700 0.075 0.000 2.787 330 S HA 0.126 4.596 4.470 -0.001 0.000 0.255 330 S C 0.858 175.506 174.600 0.080 0.000 1.051 330 S CA -0.057 58.180 58.200 0.062 0.000 1.124 330 S CB 0.393 63.617 63.200 0.041 0.000 1.104 330 S HN 0.152 nan 8.310 nan 0.000 0.623 331 T N 0.924 115.547 114.554 0.115 0.000 3.004 331 T HA 0.406 4.756 4.350 -0.001 0.000 0.266 331 T C -0.052 174.733 174.700 0.141 0.000 0.986 331 T CA -0.108 62.081 62.100 0.148 0.000 0.902 331 T CB 0.287 69.296 68.868 0.234 0.000 1.118 331 T HN 0.522 nan 8.240 nan 0.000 0.522 332 K N 0.000 120.465 120.400 0.108 0.000 2.780 332 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 332 K CA 0.000 56.333 56.287 0.077 0.000 0.838 332 K CB 0.000 32.549 32.500 0.081 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543