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 1byk_1_B DATA FIRST_RESID 61 DATA SEQUENCE SDKVVAIIVT RLDSLSENLA VQTMLPAFYE QGYDPIMMES QFSPQLVAEH DATA SEQUENCE LGVLKRRNID GVVLFGFTGI TEEMLAHWQS SLVLLARDAK GFASVCYDDE DATA SEQUENCE GAIKILMQRL YDQGHRNISY LGVPHSDVTT GKRRHEAYLA FCKAHKLHPV DATA SEQUENCE AALPGLAMKQ GYENVAKVIT PETTALLCAT DTLALGASKY LQEQRIDTLQ DATA SEQUENCE LASVGNTPLM KFLHPEIVTV DPGYAEAGRQ AACQLIAQVT GRSEPQQIII DATA SEQUENCE PATLS 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 61 S HA 0.000 nan 4.470 nan 0.000 0.327 61 S C 0.000 174.587 174.600 -0.021 0.000 1.055 61 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 61 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 62 D N 2.700 123.089 120.400 -0.019 0.000 2.423 62 D HA 0.196 4.836 4.640 0.001 0.000 0.238 62 D C -0.038 176.233 176.300 -0.048 0.000 1.142 62 D CA 0.677 54.657 54.000 -0.034 0.000 0.884 62 D CB 0.499 41.289 40.800 -0.016 0.000 1.199 62 D HN 0.087 nan 8.370 nan 0.000 0.438 63 K N 1.281 121.613 120.400 -0.114 0.000 2.285 63 K HA 0.404 4.724 4.320 0.001 0.000 0.286 63 K C -1.061 175.520 176.600 -0.033 0.000 1.072 63 K CA -0.470 55.709 56.287 -0.180 0.000 0.913 63 K CB 1.027 33.137 32.500 -0.650 0.000 1.067 63 K HN 0.134 nan 8.250 nan 0.000 0.479 64 V N 3.340 123.308 119.914 0.091 0.000 2.789 64 V HA 0.403 4.524 4.120 0.001 0.000 0.311 64 V C -0.872 175.265 176.094 0.071 0.000 1.073 64 V CA -0.987 61.354 62.300 0.067 0.000 0.921 64 V CB 2.103 33.938 31.823 0.020 0.000 1.009 64 V HN 0.463 nan 8.190 nan 0.000 0.426 65 V N 3.370 123.223 119.914 -0.102 0.000 2.735 65 V HA 0.933 5.054 4.120 0.001 0.000 0.310 65 V C -0.103 175.803 176.094 -0.314 0.000 1.061 65 V CA -0.221 61.902 62.300 -0.294 0.000 0.913 65 V CB 2.015 33.384 31.823 -0.756 0.000 1.005 65 V HN 1.153 nan 8.190 nan 0.000 0.428 66 A N 6.823 129.493 122.820 -0.250 0.000 2.317 66 A HA 0.868 5.189 4.320 0.001 0.000 0.327 66 A C -0.806 176.665 177.584 -0.188 0.000 1.178 66 A CA -0.579 51.332 52.037 -0.209 0.000 0.817 66 A CB 0.849 19.740 19.000 -0.182 0.000 1.189 66 A HN 0.787 nan 8.150 nan 0.000 0.489 67 I N 3.115 123.610 120.570 -0.125 0.000 2.382 67 I HA 0.292 4.462 4.170 0.001 0.000 0.285 67 I C -0.783 175.323 176.117 -0.020 0.000 1.007 67 I CA -0.041 61.255 61.300 -0.007 0.000 1.142 67 I CB 1.373 39.418 38.000 0.075 0.000 1.289 67 I HN 0.489 nan 8.210 nan 0.000 0.453 68 I N 7.727 128.311 120.570 0.022 0.000 2.310 68 I HA 0.207 4.377 4.170 0.001 0.000 0.287 68 I C 0.400 176.540 176.117 0.039 0.000 1.073 68 I CA -0.709 60.580 61.300 -0.018 0.000 1.216 68 I CB 0.726 38.711 38.000 -0.024 0.000 1.415 68 I HN 0.342 nan 8.210 nan 0.000 0.480 69 V N 2.153 121.947 119.914 -0.200 0.000 3.170 69 V HA 0.402 4.523 4.120 0.001 0.000 0.309 69 V C 1.197 177.074 176.094 -0.361 0.000 1.071 69 V CA 0.195 62.161 62.300 -0.556 0.000 1.063 69 V CB 1.274 32.685 31.823 -0.686 0.000 1.123 69 V HN 0.800 nan 8.190 nan 0.000 0.464 70 T N -0.126 114.150 114.554 -0.464 0.000 2.901 70 T HA 0.233 4.584 4.350 0.001 0.000 0.252 70 T C 0.854 175.263 174.700 -0.486 0.000 1.035 70 T CA 0.277 62.019 62.100 -0.597 0.000 1.142 70 T CB -0.115 68.094 68.868 -1.098 0.000 0.869 70 T HN 0.703 nan 8.240 nan 0.000 0.442 71 R N 0.367 120.639 120.500 -0.380 0.000 2.476 71 R HA 0.524 4.864 4.340 0.001 0.000 0.305 71 R C -0.201 175.970 176.300 -0.215 0.000 0.965 71 R CA -0.715 55.246 56.100 -0.231 0.000 0.867 71 R CB 1.582 31.803 30.300 -0.131 0.000 1.176 71 R HN -0.028 nan 8.270 nan 0.000 0.447 72 L N 2.338 123.460 121.223 -0.169 0.000 2.362 72 L HA -0.105 4.236 4.340 0.001 0.000 0.219 72 L C 1.237 178.036 176.870 -0.118 0.000 1.134 72 L CA 1.722 56.474 54.840 -0.147 0.000 0.807 72 L CB -0.402 41.590 42.059 -0.112 0.000 0.927 72 L HN 0.715 nan 8.230 nan 0.000 0.447 73 D N -3.145 117.194 120.400 -0.102 0.000 2.402 73 D HA 0.011 4.652 4.640 0.001 0.000 0.216 73 D C 0.715 176.967 176.300 -0.081 0.000 1.128 73 D CA 0.003 53.956 54.000 -0.078 0.000 0.833 73 D CB 0.053 40.820 40.800 -0.056 0.000 0.971 73 D HN 0.088 nan 8.370 nan 0.000 0.503 74 S N 0.690 116.324 115.700 -0.110 0.000 2.474 74 S HA 0.226 4.697 4.470 0.001 0.000 0.276 74 S C 1.391 175.912 174.600 -0.131 0.000 1.227 74 S CA -0.653 57.479 58.200 -0.114 0.000 1.050 74 S CB 0.375 63.490 63.200 -0.142 0.000 0.939 74 S HN 0.205 nan 8.310 nan 0.000 0.490 75 L N 4.473 125.629 121.223 -0.111 0.000 2.072 75 L HA -0.025 4.316 4.340 0.001 0.000 0.205 75 L C 2.714 179.465 176.870 -0.198 0.000 1.079 75 L CA 0.827 55.600 54.840 -0.112 0.000 0.752 75 L CB -0.810 41.211 42.059 -0.064 0.000 0.906 75 L HN 0.576 nan 8.230 nan 0.000 0.436 76 S N -0.200 115.323 115.700 -0.296 0.000 2.400 76 S HA -0.192 4.279 4.470 0.001 0.000 0.232 76 S C 1.833 176.032 174.600 -0.668 0.000 1.025 76 S CA 1.377 59.147 58.200 -0.717 0.000 0.993 76 S CB -0.193 62.622 63.200 -0.641 0.000 0.808 76 S HN 0.471 nan 8.310 nan 0.000 0.478 77 E N 0.913 120.927 120.200 -0.311 0.000 2.170 77 E HA -0.028 4.322 4.350 0.001 0.000 0.191 77 E C 2.020 178.559 176.600 -0.102 0.000 0.981 77 E CA 0.254 56.558 56.400 -0.159 0.000 0.830 77 E CB -0.201 29.280 29.700 -0.365 0.000 0.775 77 E HN 0.466 nan 8.360 nan 0.000 0.470 78 N N 1.407 120.025 118.700 -0.136 0.000 2.188 78 N HA -0.135 4.605 4.740 0.001 0.000 0.184 78 N C 2.005 177.514 175.510 -0.002 0.000 1.018 78 N CA 0.592 53.602 53.050 -0.066 0.000 0.858 78 N CB 0.069 38.513 38.487 -0.072 0.000 0.989 78 N HN 0.141 nan 8.380 nan 0.000 0.426 79 L N 0.780 121.988 121.223 -0.026 0.000 2.079 79 L HA -0.161 4.180 4.340 0.001 0.000 0.210 79 L C 2.636 179.587 176.870 0.135 0.000 1.081 79 L CA 1.449 56.323 54.840 0.057 0.000 0.752 79 L CB -0.502 41.608 42.059 0.085 0.000 0.896 79 L HN 0.207 nan 8.230 nan 0.000 0.433 80 A N -0.721 122.205 122.820 0.177 0.000 1.968 80 A HA -0.072 4.248 4.320 0.001 0.000 0.217 80 A C 2.277 179.983 177.584 0.204 0.000 1.169 80 A CA 1.140 53.323 52.037 0.244 0.000 0.638 80 A CB -0.520 18.692 19.000 0.352 0.000 0.812 80 A HN 0.192 nan 8.150 nan 0.000 0.446 81 V N -0.049 119.991 119.914 0.210 0.000 2.453 81 V HA -0.267 3.854 4.120 0.001 0.000 0.247 81 V C 2.548 178.714 176.094 0.120 0.000 1.048 81 V CA 1.939 64.347 62.300 0.180 0.000 1.049 81 V CB -0.833 31.064 31.823 0.122 0.000 0.672 81 V HN 0.598 nan 8.190 nan 0.000 0.457 82 Q N 0.239 120.096 119.800 0.095 0.000 2.152 82 Q HA -0.230 4.110 4.340 0.001 0.000 0.206 82 Q C 2.326 178.374 176.000 0.079 0.000 0.985 82 Q CA 2.247 58.098 55.803 0.081 0.000 0.863 82 Q CB -0.274 28.504 28.738 0.066 0.000 0.904 82 Q HN 0.849 nan 8.270 nan 0.000 0.422 83 T N -2.905 111.690 114.554 0.069 0.000 3.065 83 T HA 0.104 4.455 4.350 0.001 0.000 0.252 83 T C 1.700 176.390 174.700 -0.017 0.000 1.099 83 T CA 0.072 62.194 62.100 0.037 0.000 1.063 83 T CB 0.074 68.964 68.868 0.036 0.000 0.948 83 T HN 0.076 nan 8.240 nan 0.000 0.506 84 M N 0.637 120.232 119.600 -0.010 0.000 2.123 84 M HA 0.161 4.642 4.480 0.001 0.000 0.263 84 M C 2.150 178.375 176.300 -0.125 0.000 1.069 84 M CA 1.332 56.551 55.300 -0.135 0.000 1.133 84 M CB -0.437 32.192 32.600 0.048 0.000 1.356 84 M HN 0.250 nan 8.290 nan 0.000 0.415 85 L N -0.252 121.024 121.223 0.088 0.000 1.971 85 L HA -0.220 4.121 4.340 0.001 0.000 0.215 85 L C -0.484 176.499 176.870 0.188 0.000 1.072 85 L CA 1.799 56.724 54.840 0.141 0.000 0.758 85 L CB -2.498 39.681 42.059 0.201 0.000 0.889 85 L HN 0.157 nan 8.230 nan 0.000 0.433 86 P HA -0.208 nan 4.420 nan 0.000 0.215 86 P C 1.540 178.924 177.300 0.141 0.000 1.157 86 P CA 1.983 65.221 63.100 0.230 0.000 0.874 86 P CB -0.053 31.717 31.700 0.117 0.000 0.790 87 A N -1.490 121.316 122.820 -0.022 0.000 1.908 87 A HA -0.217 4.104 4.320 0.001 0.000 0.218 87 A C 1.958 179.498 177.584 -0.073 0.000 1.181 87 A CA 1.667 53.631 52.037 -0.121 0.000 0.627 87 A CB -1.784 17.027 19.000 -0.315 0.000 0.818 87 A HN 0.065 nan 8.150 nan 0.000 0.445 88 F N -1.690 118.268 119.950 0.014 0.000 2.146 88 F HA -0.058 4.471 4.527 0.002 0.000 0.298 88 F C 2.210 178.065 175.800 0.091 0.000 1.096 88 F CA 0.834 58.832 58.000 -0.005 0.000 1.275 88 F CB -1.154 37.764 39.000 -0.137 0.000 1.008 88 F HN 0.264 nan 8.300 nan 0.000 0.480 89 Y N 0.304 120.775 120.300 0.285 0.000 2.165 89 Y HA -0.232 4.318 4.550 0.001 0.000 0.286 89 Y C 2.533 178.520 175.900 0.146 0.000 1.155 89 Y CA 1.678 59.889 58.100 0.185 0.000 1.164 89 Y CB -0.971 37.563 38.460 0.123 0.000 0.978 89 Y HN 0.184 nan 8.280 nan 0.000 0.513 90 E N -0.343 120.028 120.200 0.285 0.000 2.150 90 E HA -0.204 4.147 4.350 0.001 0.000 0.193 90 E C 1.677 178.385 176.600 0.180 0.000 0.985 90 E CA 1.028 57.536 56.400 0.180 0.000 0.814 90 E CB 0.092 29.864 29.700 0.120 0.000 0.752 90 E HN 0.362 nan 8.360 nan 0.000 0.466 91 Q N -0.839 119.109 119.800 0.246 0.000 2.451 91 Q HA 0.053 4.394 4.340 0.001 0.000 0.206 91 Q C 1.093 177.270 176.000 0.295 0.000 0.947 91 Q CA 0.930 56.916 55.803 0.305 0.000 0.937 91 Q CB 1.096 30.076 28.738 0.404 0.000 1.025 91 Q HN 0.478 nan 8.270 nan 0.000 0.511 92 G N 0.255 109.193 108.800 0.229 0.000 2.131 92 G HA2 -0.255 3.705 3.960 0.001 0.000 0.223 92 G HA3 -0.255 3.705 3.960 0.001 0.000 0.223 92 G C -0.559 174.286 174.900 -0.090 0.000 0.990 92 G CA -0.271 44.858 45.100 0.048 0.000 0.671 92 G HN 0.259 nan 8.290 nan 0.000 0.521 93 Y N 0.670 121.024 120.300 0.090 0.000 2.331 93 Y HA 0.565 5.115 4.550 0.001 0.000 0.338 93 Y C 0.165 176.017 175.900 -0.079 0.000 0.992 93 Y CA -1.409 56.692 58.100 0.001 0.000 1.121 93 Y CB 1.544 39.978 38.460 -0.043 0.000 1.184 93 Y HN 0.067 nan 8.280 nan 0.000 0.469 94 D N 5.411 125.834 120.400 0.039 0.000 2.316 94 D HA 0.263 4.904 4.640 0.001 0.000 0.245 94 D C -2.743 173.481 176.300 -0.126 0.000 1.171 94 D CA -2.125 51.858 54.000 -0.029 0.000 0.856 94 D CB 1.159 41.990 40.800 0.053 0.000 1.090 94 D HN 0.167 nan 8.370 nan 0.000 0.476 95 P HA 0.350 nan 4.420 nan 0.000 0.284 95 P C -0.649 176.567 177.300 -0.139 0.000 1.253 95 P CA -0.522 62.424 63.100 -0.256 0.000 0.800 95 P CB 0.838 32.378 31.700 -0.267 0.000 0.961 96 I N -0.997 119.492 120.570 -0.136 0.000 2.608 96 I HA 0.681 4.851 4.170 0.001 0.000 0.295 96 I C -0.678 175.374 176.117 -0.109 0.000 1.049 96 I CA -1.422 59.821 61.300 -0.095 0.000 1.063 96 I CB 2.024 39.974 38.000 -0.084 0.000 1.248 96 I HN 0.053 nan 8.210 nan 0.000 0.424 97 M N 5.536 125.078 119.600 -0.097 0.000 2.528 97 M HA 0.673 5.154 4.480 0.001 0.000 0.318 97 M C -0.525 175.677 176.300 -0.163 0.000 1.195 97 M CA -0.038 55.193 55.300 -0.115 0.000 1.000 97 M CB 1.885 34.428 32.600 -0.095 0.000 1.615 97 M HN 0.678 nan 8.290 nan 0.000 0.469 98 M N 0.512 119.988 119.600 -0.207 0.000 2.569 98 M HA 0.419 4.900 4.480 0.001 0.000 0.279 98 M C -1.299 174.854 176.300 -0.244 0.000 1.253 98 M CA -0.677 54.431 55.300 -0.320 0.000 0.867 98 M CB 2.827 35.090 32.600 -0.561 0.000 1.727 98 M HN 0.552 nan 8.290 nan 0.000 0.467 99 E N 0.120 120.202 120.200 -0.196 0.000 2.222 99 E HA 0.439 4.789 4.350 0.001 0.000 0.267 99 E C -0.198 176.427 176.600 0.042 0.000 0.884 99 E CA -0.175 56.161 56.400 -0.107 0.000 0.764 99 E CB 1.717 31.356 29.700 -0.102 0.000 1.169 99 E HN 0.755 nan 8.360 nan 0.000 0.413 100 S N 3.108 118.783 115.700 -0.043 0.000 2.499 100 S HA -0.030 4.441 4.470 0.001 0.000 0.225 100 S C 0.521 175.006 174.600 -0.191 0.000 1.050 100 S CA -0.076 58.112 58.200 -0.020 0.000 0.928 100 S CB 0.302 63.533 63.200 0.052 0.000 0.803 100 S HN 0.589 nan 8.310 nan 0.000 0.506 101 Q N 0.145 119.747 119.800 -0.329 0.000 2.457 101 Q HA -0.210 4.130 4.340 0.001 0.000 0.283 101 Q C -0.495 175.354 176.000 -0.251 0.000 1.234 101 Q CA 0.917 56.559 55.803 -0.270 0.000 0.877 101 Q CB -2.595 26.089 28.738 -0.090 0.000 1.250 101 Q HN 0.763 nan 8.270 nan 0.000 0.481 102 F N -2.395 117.133 119.950 -0.703 0.000 3.006 102 F HA -0.262 4.266 4.527 0.000 0.000 0.289 102 F C 0.701 176.068 175.800 -0.722 0.000 0.772 102 F CA 1.153 58.404 58.000 -1.249 0.000 1.162 102 F CB -1.962 36.645 39.000 -0.654 0.000 1.382 102 F HN 0.189 nan 8.300 nan 0.000 0.406 103 S N 0.591 116.150 115.700 -0.236 0.000 2.404 103 S HA 0.461 4.932 4.470 0.001 0.000 0.309 103 S C -1.048 173.677 174.600 0.209 0.000 1.076 103 S CA -1.383 56.834 58.200 0.029 0.000 1.095 103 S CB 1.271 64.464 63.200 -0.012 0.000 0.972 103 S HN -0.123 nan 8.310 nan 0.000 0.484 104 P HA -0.183 nan 4.420 nan 0.000 0.216 104 P C 1.596 178.957 177.300 0.102 0.000 1.150 104 P CA 1.068 64.317 63.100 0.248 0.000 0.843 104 P CB 0.098 31.904 31.700 0.178 0.000 0.787 105 Q N -0.703 119.133 119.800 0.059 0.000 2.167 105 Q HA -0.094 4.247 4.340 0.001 0.000 0.202 105 Q C 2.224 178.191 176.000 -0.054 0.000 0.970 105 Q CA 1.208 57.014 55.803 0.005 0.000 0.855 105 Q CB -1.468 27.271 28.738 0.002 0.000 0.911 105 Q HN 0.325 nan 8.270 nan 0.000 0.438 106 L N 0.569 121.743 121.223 -0.081 0.000 2.056 106 L HA -0.125 4.215 4.340 0.001 0.000 0.207 106 L C 2.423 179.067 176.870 -0.377 0.000 1.078 106 L CA 0.722 55.410 54.840 -0.253 0.000 0.749 106 L CB -0.141 41.789 42.059 -0.215 0.000 0.901 106 L HN 0.055 nan 8.230 nan 0.000 0.433 107 V N 0.048 119.905 119.914 -0.096 0.000 2.295 107 V HA -0.312 3.809 4.120 0.001 0.000 0.246 107 V C 2.745 178.823 176.094 -0.027 0.000 1.049 107 V CA 1.797 64.104 62.300 0.012 0.000 1.024 107 V CB -0.845 31.042 31.823 0.107 0.000 0.648 107 V HN 0.541 nan 8.190 nan 0.000 0.447 108 A N -0.802 122.002 122.820 -0.027 0.000 1.978 108 A HA -0.303 4.017 4.320 0.001 0.000 0.220 108 A C 2.240 179.816 177.584 -0.013 0.000 1.170 108 A CA 2.223 54.257 52.037 -0.006 0.000 0.636 108 A CB -0.482 18.520 19.000 0.003 0.000 0.810 108 A HN 0.650 nan 8.150 nan 0.000 0.448 109 E N -1.395 118.758 120.200 -0.078 0.000 2.046 109 E HA -0.183 4.167 4.350 0.001 0.000 0.190 109 E C 1.974 178.571 176.600 -0.005 0.000 0.982 109 E CA 0.849 57.203 56.400 -0.076 0.000 0.800 109 E CB -0.132 29.471 29.700 -0.162 0.000 0.756 109 E HN 0.710 nan 8.360 nan 0.000 0.449 110 H N 0.569 119.635 119.070 -0.008 0.000 2.319 110 H HA -0.135 4.422 4.556 0.002 0.000 0.299 110 H C 2.293 177.603 175.328 -0.029 0.000 1.092 110 H CA 1.227 57.259 56.048 -0.028 0.000 1.302 110 H CB -0.484 29.245 29.762 -0.055 0.000 1.373 110 H HN 0.217 nan 8.280 nan 0.000 0.497 111 L N -0.351 120.923 121.223 0.085 0.000 2.079 111 L HA -0.125 4.216 4.340 0.001 0.000 0.210 111 L C 2.710 179.737 176.870 0.263 0.000 1.081 111 L CA 1.223 56.092 54.840 0.048 0.000 0.752 111 L CB -0.768 41.289 42.059 -0.002 0.000 0.896 111 L HN 0.327 nan 8.230 nan 0.000 0.433 112 G N -0.577 108.326 108.800 0.171 0.000 2.394 112 G HA2 -0.150 3.810 3.960 0.001 0.000 0.215 112 G HA3 -0.150 3.810 3.960 0.001 0.000 0.215 112 G C 1.598 176.580 174.900 0.136 0.000 1.165 112 G CA 0.687 45.870 45.100 0.139 0.000 0.784 112 G HN 0.175 nan 8.290 nan 0.000 0.535 113 V N 1.063 121.049 119.914 0.120 0.000 2.343 113 V HA -0.133 3.988 4.120 0.001 0.000 0.247 113 V C 2.907 179.076 176.094 0.125 0.000 1.051 113 V CA 1.389 63.751 62.300 0.102 0.000 1.036 113 V CB -0.424 31.457 31.823 0.098 0.000 0.654 113 V HN 0.332 nan 8.190 nan 0.000 0.451 114 L N -0.341 120.981 121.223 0.166 0.000 2.005 114 L HA -0.191 4.150 4.340 0.001 0.000 0.207 114 L C 2.628 179.710 176.870 0.353 0.000 1.072 114 L CA 1.895 56.864 54.840 0.214 0.000 0.744 114 L CB -0.717 41.420 42.059 0.130 0.000 0.895 114 L HN 0.270 nan 8.230 nan 0.000 0.433 115 K N 0.625 121.319 120.400 0.491 0.000 2.032 115 K HA -0.193 4.127 4.320 0.001 0.000 0.209 115 K C 2.177 178.832 176.600 0.091 0.000 1.048 115 K CA 1.518 57.958 56.287 0.255 0.000 0.927 115 K CB -0.018 32.566 32.500 0.139 0.000 0.712 115 K HN 0.224 nan 8.250 nan 0.000 0.441 116 R N -0.188 120.366 120.500 0.090 0.000 2.328 116 R HA -0.017 4.324 4.340 0.001 0.000 0.207 116 R C 1.447 177.775 176.300 0.047 0.000 1.056 116 R CA 0.580 56.708 56.100 0.046 0.000 1.016 116 R CB 0.063 30.386 30.300 0.038 0.000 0.872 116 R HN 0.108 nan 8.270 nan 0.000 0.471 117 R N 0.301 120.844 120.500 0.071 0.000 2.543 117 R HA 0.136 4.477 4.340 0.001 0.000 0.323 117 R C -0.356 175.982 176.300 0.063 0.000 1.002 117 R CA -0.134 56.000 56.100 0.058 0.000 1.106 117 R CB 0.439 30.772 30.300 0.055 0.000 1.280 117 R HN 0.182 nan 8.270 nan 0.000 0.549 118 N N 0.979 119.720 118.700 0.068 0.000 2.740 118 N HA -0.210 4.530 4.740 0.001 0.000 0.248 118 N C -0.705 174.868 175.510 0.105 0.000 1.062 118 N CA 0.702 53.788 53.050 0.060 0.000 0.704 118 N CB -1.033 37.472 38.487 0.031 0.000 0.968 118 N HN 0.116 nan 8.380 nan 0.000 0.547 119 I N 1.483 122.161 120.570 0.180 0.000 2.598 119 I HA -0.042 4.129 4.170 0.001 0.000 0.284 119 I C 1.684 177.953 176.117 0.254 0.000 1.140 119 I CA 0.247 61.664 61.300 0.196 0.000 1.420 119 I CB 0.479 38.594 38.000 0.192 0.000 1.387 119 I HN 0.072 nan 8.210 nan 0.000 0.553 120 D N 3.589 124.105 120.400 0.195 0.000 2.123 120 D HA 0.025 4.665 4.640 0.001 0.000 0.196 120 D C 0.847 177.280 176.300 0.223 0.000 0.992 120 D CA 1.660 55.786 54.000 0.209 0.000 0.833 120 D CB 0.064 41.043 40.800 0.299 0.000 0.954 120 D HN 0.707 nan 8.370 nan 0.000 0.455 121 G N -1.657 107.244 108.800 0.169 0.000 2.660 121 G HA2 0.539 4.500 3.960 0.001 0.000 0.290 121 G HA3 0.539 4.500 3.960 0.001 0.000 0.290 121 G C -1.846 173.044 174.900 -0.016 0.000 1.432 121 G CA -0.567 44.616 45.100 0.139 0.000 0.807 121 G HN -0.033 nan 8.290 nan 0.000 0.485 122 V N -0.218 119.657 119.914 -0.065 0.000 2.760 122 V HA 0.580 4.700 4.120 0.001 0.000 0.309 122 V C -0.607 175.421 176.094 -0.110 0.000 1.077 122 V CA -0.706 61.472 62.300 -0.204 0.000 0.910 122 V CB 2.004 33.533 31.823 -0.490 0.000 1.008 122 V HN 0.663 nan 8.190 nan 0.000 0.424 123 V N 5.530 125.397 119.914 -0.078 0.000 2.334 123 V HA 0.482 4.603 4.120 0.001 0.000 0.281 123 V C -0.524 175.570 176.094 -0.001 0.000 1.016 123 V CA -0.471 61.819 62.300 -0.018 0.000 0.832 123 V CB 1.452 33.318 31.823 0.072 0.000 0.999 123 V HN 0.647 nan 8.190 nan 0.000 0.439 124 L N 5.964 127.160 121.223 -0.044 0.000 2.298 124 L HA 0.642 4.983 4.340 0.001 0.000 0.284 124 L C -0.731 176.167 176.870 0.046 0.000 1.013 124 L CA -0.014 54.833 54.840 0.012 0.000 0.824 124 L CB 0.987 42.988 42.059 -0.096 0.000 1.221 124 L HN 0.437 nan 8.230 nan 0.000 0.418 125 F N 4.348 124.290 119.950 -0.014 0.000 2.462 125 F HA 0.439 4.967 4.527 0.001 0.000 0.360 125 F C 1.444 177.279 175.800 0.059 0.000 1.134 125 F CA 0.228 58.248 58.000 0.034 0.000 1.148 125 F CB 0.237 39.260 39.000 0.038 0.000 1.147 125 F HN 0.646 nan 8.300 nan 0.000 0.550 126 G N 3.538 112.397 108.800 0.098 0.000 2.606 126 G HA2 0.427 4.388 3.960 0.001 0.000 0.252 126 G HA3 0.427 4.388 3.960 0.001 0.000 0.252 126 G C -1.074 173.915 174.900 0.148 0.000 1.206 126 G CA -0.252 44.821 45.100 -0.045 0.000 0.861 126 G HN 0.583 nan 8.290 nan 0.000 0.561 127 F N -2.704 117.312 119.950 0.109 0.000 2.773 127 F HA 0.553 5.080 4.527 -0.000 0.000 0.314 127 F C -0.163 175.717 175.800 0.134 0.000 1.160 127 F CA -1.494 56.620 58.000 0.190 0.000 0.920 127 F CB 0.426 39.637 39.000 0.352 0.000 1.323 127 F HN 0.478 nan 8.300 nan 0.000 0.457 128 T N 1.383 116.153 114.554 0.359 0.000 2.829 128 T HA 0.445 4.796 4.350 0.001 0.000 0.293 128 T C 0.894 175.741 174.700 0.246 0.000 0.970 128 T CA 0.914 63.136 62.100 0.204 0.000 1.168 128 T CB 0.264 69.233 68.868 0.169 0.000 0.911 128 T HN 1.697 nan 8.240 nan 0.000 0.535 129 G N 2.713 111.564 108.800 0.085 0.000 2.296 129 G HA2 -0.148 3.813 3.960 0.001 0.000 0.188 129 G HA3 -0.148 3.813 3.960 0.001 0.000 0.188 129 G C 0.041 174.922 174.900 -0.033 0.000 1.000 129 G CA -0.818 44.337 45.100 0.092 0.000 0.672 129 G HN 0.622 nan 8.290 nan 0.000 0.483 130 I N 3.427 123.871 120.570 -0.210 0.000 2.396 130 I HA 0.375 4.546 4.170 0.001 0.000 0.289 130 I C 1.144 177.163 176.117 -0.163 0.000 1.056 130 I CA 0.298 61.433 61.300 -0.275 0.000 1.365 130 I CB 0.397 38.116 38.000 -0.469 0.000 1.407 130 I HN 0.329 nan 8.210 nan 0.000 0.509 131 T N 1.675 116.161 114.554 -0.113 0.000 2.929 131 T HA 0.385 4.736 4.350 0.001 0.000 0.284 131 T C 0.875 175.521 174.700 -0.089 0.000 1.014 131 T CA -0.721 61.337 62.100 -0.070 0.000 1.051 131 T CB 1.797 70.654 68.868 -0.019 0.000 1.028 131 T HN 0.542 nan 8.240 nan 0.000 0.485 132 E N 0.417 120.589 120.200 -0.047 0.000 2.268 132 E HA -0.104 4.247 4.350 0.001 0.000 0.195 132 E C 1.625 178.266 176.600 0.068 0.000 0.995 132 E CA 0.899 57.295 56.400 -0.007 0.000 0.836 132 E CB -0.047 29.718 29.700 0.109 0.000 0.763 132 E HN 0.726 nan 8.360 nan 0.000 0.491 133 E N 0.506 120.739 120.200 0.056 0.000 2.150 133 E HA -0.147 4.203 4.350 0.001 0.000 0.193 133 E C 2.000 178.669 176.600 0.115 0.000 0.985 133 E CA 1.156 57.606 56.400 0.084 0.000 0.814 133 E CB -0.155 29.584 29.700 0.064 0.000 0.752 133 E HN 0.459 nan 8.360 nan 0.000 0.466 134 M N -0.968 118.679 119.600 0.077 0.000 2.506 134 M HA 0.112 4.593 4.480 0.001 0.000 0.260 134 M C 1.305 177.704 176.300 0.165 0.000 1.104 134 M CA 1.221 56.584 55.300 0.105 0.000 1.112 134 M CB -0.055 32.568 32.600 0.038 0.000 1.401 134 M HN -0.018 nan 8.290 nan 0.000 0.473 135 L N 0.621 121.908 121.223 0.107 0.000 2.592 135 L HA 0.300 4.641 4.340 0.001 0.000 0.227 135 L C 2.719 179.849 176.870 0.433 0.000 1.127 135 L CA -0.088 54.848 54.840 0.160 0.000 0.884 135 L CB -0.592 41.267 42.059 -0.333 0.000 1.065 135 L HN 0.324 nan 8.230 nan 0.000 0.457 136 A N -0.222 122.804 122.820 0.344 0.000 1.986 136 A HA -0.212 4.108 4.320 0.001 0.000 0.220 136 A C 1.828 179.448 177.584 0.060 0.000 1.171 136 A CA 1.333 53.495 52.037 0.208 0.000 0.640 136 A CB -0.680 18.345 19.000 0.041 0.000 0.811 136 A HN 0.500 nan 8.150 nan 0.000 0.451 137 H N -4.021 115.146 119.070 0.162 0.000 2.536 137 H HA 0.068 4.625 4.556 0.003 0.000 0.276 137 H C -0.192 174.963 175.328 -0.289 0.000 1.019 137 H CA 0.314 56.324 56.048 -0.062 0.000 1.159 137 H CB 0.005 29.696 29.762 -0.118 0.000 1.373 137 H HN 0.791 nan 8.280 nan 0.000 0.584 138 W N 0.487 121.910 121.300 0.204 0.000 1.686 138 W HA 0.211 4.870 4.660 -0.001 0.000 0.263 138 W C 1.387 178.038 176.519 0.220 0.000 0.860 138 W CA -0.461 56.993 57.345 0.182 0.000 1.635 138 W CB 0.289 29.852 29.460 0.172 0.000 0.998 138 W HN 0.014 nan 8.180 nan 0.000 0.464 139 Q N 0.602 120.563 119.800 0.268 0.000 2.096 139 Q HA -0.230 4.111 4.340 0.001 0.000 0.208 139 Q C 2.079 178.044 176.000 -0.058 0.000 0.993 139 Q CA 2.536 58.313 55.803 -0.042 0.000 0.862 139 Q CB -0.288 28.326 28.738 -0.206 0.000 0.915 139 Q HN 0.271 nan 8.270 nan 0.000 0.416 140 S N -0.972 114.735 115.700 0.011 0.000 2.535 140 S HA 0.070 4.540 4.470 0.001 0.000 0.214 140 S C 1.152 175.804 174.600 0.088 0.000 0.980 140 S CA 0.208 58.417 58.200 0.014 0.000 0.907 140 S CB 0.525 63.715 63.200 -0.016 0.000 0.790 140 S HN 0.221 nan 8.310 nan 0.000 0.510 141 S N 0.785 116.597 115.700 0.185 0.000 2.661 141 S HA 0.642 5.112 4.470 0.001 0.000 0.245 141 S C -0.529 174.271 174.600 0.334 0.000 1.117 141 S CA -0.703 57.646 58.200 0.247 0.000 1.091 141 S CB -0.134 63.220 63.200 0.258 0.000 0.887 141 S HN 0.527 nan 8.310 nan 0.000 0.491 142 L N 0.411 121.794 121.223 0.267 0.000 2.505 142 L HA 0.743 5.084 4.340 0.001 0.000 0.259 142 L C -1.976 174.985 176.870 0.151 0.000 0.952 142 L CA -0.702 54.253 54.840 0.192 0.000 0.840 142 L CB 1.993 44.184 42.059 0.219 0.000 1.358 142 L HN 0.073 nan 8.230 nan 0.000 0.409 143 V N 5.042 124.991 119.914 0.058 0.000 2.483 143 V HA 0.418 4.538 4.120 0.001 0.000 0.297 143 V C -0.280 175.788 176.094 -0.043 0.000 1.027 143 V CA -0.667 61.649 62.300 0.026 0.000 0.855 143 V CB 1.753 33.577 31.823 0.002 0.000 0.995 143 V HN 0.505 nan 8.190 nan 0.000 0.424 144 L N 5.112 126.307 121.223 -0.047 0.000 2.417 144 L HA 0.456 4.797 4.340 0.001 0.000 0.268 144 L C -0.063 176.713 176.870 -0.157 0.000 1.158 144 L CA 0.352 55.128 54.840 -0.107 0.000 0.819 144 L CB 1.275 43.276 42.059 -0.096 0.000 1.112 144 L HN 0.415 nan 8.230 nan 0.000 0.458 145 L N 1.722 122.812 121.223 -0.220 0.000 2.283 145 L HA 0.454 4.795 4.340 0.001 0.000 0.259 145 L C 1.206 177.974 176.870 -0.171 0.000 1.027 145 L CA -0.333 54.307 54.840 -0.333 0.000 0.828 145 L CB 1.575 43.176 42.059 -0.763 0.000 1.380 145 L HN 0.698 nan 8.230 nan 0.000 0.425 146 A N 2.184 124.971 122.820 -0.054 0.000 2.225 146 A HA -0.163 4.157 4.320 0.001 0.000 0.222 146 A C 0.990 178.620 177.584 0.077 0.000 1.170 146 A CA 1.563 53.669 52.037 0.116 0.000 0.672 146 A CB -0.320 18.870 19.000 0.317 0.000 0.802 146 A HN 0.650 nan 8.150 nan 0.000 0.481 147 R N -0.783 119.724 120.500 0.013 0.000 2.836 147 R HA 0.377 4.718 4.340 0.001 0.000 0.269 147 R C -1.427 174.855 176.300 -0.030 0.000 1.010 147 R CA -0.440 55.664 56.100 0.006 0.000 0.930 147 R CB 1.413 31.721 30.300 0.013 0.000 1.218 147 R HN 0.536 nan 8.270 nan 0.000 0.473 148 D N 0.557 120.948 120.400 -0.015 0.000 2.198 148 D HA 0.593 5.233 4.640 0.001 0.000 0.247 148 D C -0.966 175.335 176.300 0.001 0.000 1.010 148 D CA -0.531 53.466 54.000 -0.005 0.000 0.880 148 D CB 2.208 43.012 40.800 0.007 0.000 1.209 148 D HN 0.484 nan 8.370 nan 0.000 0.451 149 A N 1.509 124.353 122.820 0.040 0.000 2.414 149 A HA 0.348 4.669 4.320 0.001 0.000 0.278 149 A C 1.048 178.743 177.584 0.184 0.000 1.228 149 A CA -0.755 51.326 52.037 0.074 0.000 0.857 149 A CB 1.576 20.556 19.000 -0.033 0.000 1.389 149 A HN 0.691 nan 8.150 nan 0.000 0.452 150 K N -0.539 120.009 120.400 0.247 0.000 1.980 150 K HA -0.128 4.193 4.320 0.001 0.000 0.229 150 K C 0.963 177.647 176.600 0.139 0.000 1.026 150 K CA 1.963 58.365 56.287 0.192 0.000 1.055 150 K CB -0.603 32.020 32.500 0.205 0.000 0.741 150 K HN 0.747 nan 8.250 nan 0.000 0.448 151 G N 0.492 109.324 108.800 0.053 0.000 4.637 151 G HA2 0.367 4.328 3.960 0.001 0.000 0.308 151 G HA3 0.367 4.328 3.960 0.001 0.000 0.308 151 G C -1.015 173.649 174.900 -0.394 0.000 1.377 151 G CA -0.498 44.506 45.100 -0.159 0.000 1.176 151 G HN 0.115 nan 8.290 nan 0.000 0.601 152 F N 0.687 120.634 119.950 -0.005 0.000 2.532 152 F HA 0.660 5.188 4.527 0.001 0.000 0.321 152 F C 0.608 176.398 175.800 -0.016 0.000 1.089 152 F CA -1.198 56.800 58.000 -0.004 0.000 0.926 152 F CB 2.118 41.116 39.000 -0.005 0.000 1.168 152 F HN 0.209 nan 8.300 nan 0.000 0.459 153 A N 2.016 124.923 122.820 0.145 0.000 2.477 153 A HA 0.587 4.908 4.320 0.001 0.000 0.246 153 A C -0.179 177.438 177.584 0.055 0.000 1.078 153 A CA 0.100 52.176 52.037 0.066 0.000 0.770 153 A CB -0.118 18.906 19.000 0.041 0.000 1.011 153 A HN 0.864 nan 8.150 nan 0.000 0.494 154 S N 0.301 116.002 115.700 0.003 0.000 2.537 154 S HA 0.609 5.080 4.470 0.001 0.000 0.270 154 S C -1.193 173.355 174.600 -0.087 0.000 1.142 154 S CA -0.690 57.486 58.200 -0.041 0.000 0.870 154 S CB 1.465 64.650 63.200 -0.025 0.000 1.112 154 S HN 0.995 nan 8.310 nan 0.000 0.466 155 V N 1.614 121.439 119.914 -0.148 0.000 2.325 155 V HA 0.455 4.576 4.120 0.001 0.000 0.280 155 V C -0.334 175.568 176.094 -0.320 0.000 1.016 155 V CA -0.516 61.656 62.300 -0.213 0.000 0.818 155 V CB 0.283 31.968 31.823 -0.230 0.000 1.019 155 V HN 1.153 nan 8.190 nan 0.000 0.434 156 C N 3.854 122.990 119.300 -0.274 0.000 2.399 156 C HA 0.746 5.206 4.460 0.001 0.000 0.348 156 C C -0.133 174.651 174.990 -0.344 0.000 1.183 156 C CA -1.042 57.806 59.018 -0.282 0.000 2.023 156 C CB 1.208 28.892 27.740 -0.092 0.000 2.361 156 C HN 0.723 nan 8.230 nan 0.000 0.521 157 Y N -0.016 120.294 120.300 0.017 0.000 2.374 157 Y HA 0.365 4.916 4.550 0.001 0.000 0.322 157 Y C 0.481 176.383 175.900 0.005 0.000 1.275 157 Y CA -0.262 57.842 58.100 0.006 0.000 1.307 157 Y CB 0.444 38.915 38.460 0.019 0.000 1.282 157 Y HN 0.580 nan 8.280 nan 0.000 0.509 158 D N 0.692 121.188 120.400 0.160 0.000 2.485 158 D HA 0.127 4.768 4.640 0.001 0.000 0.221 158 D C 0.028 176.377 176.300 0.082 0.000 1.112 158 D CA -0.091 53.961 54.000 0.087 0.000 0.911 158 D CB 0.195 41.026 40.800 0.051 0.000 1.019 158 D HN 0.453 nan 8.370 nan 0.000 0.516 159 D N 2.370 122.822 120.400 0.088 0.000 2.117 159 D HA -0.147 4.493 4.640 0.001 0.000 0.198 159 D C 1.300 177.628 176.300 0.047 0.000 0.982 159 D CA 0.807 54.849 54.000 0.071 0.000 0.828 159 D CB 0.420 41.269 40.800 0.081 0.000 0.967 159 D HN 0.469 nan 8.370 nan 0.000 0.464 160 E N 0.704 120.927 120.200 0.039 0.000 2.023 160 E HA -0.124 4.226 4.350 0.001 0.000 0.196 160 E C 2.165 178.779 176.600 0.024 0.000 1.003 160 E CA 1.478 57.894 56.400 0.026 0.000 0.809 160 E CB -0.660 29.054 29.700 0.023 0.000 0.755 160 E HN 0.268 nan 8.360 nan 0.000 0.449 161 G N 0.032 108.848 108.800 0.025 0.000 2.422 161 G HA2 -0.251 3.709 3.960 0.001 0.000 0.218 161 G HA3 -0.251 3.709 3.960 0.001 0.000 0.218 161 G C 1.656 176.561 174.900 0.009 0.000 1.146 161 G CA 1.037 46.149 45.100 0.020 0.000 0.769 161 G HN 0.415 nan 8.290 nan 0.000 0.547 162 A N 0.767 123.594 122.820 0.011 0.000 1.908 162 A HA -0.005 4.315 4.320 0.001 0.000 0.218 162 A C 2.318 179.897 177.584 -0.009 0.000 1.181 162 A CA 1.434 53.470 52.037 -0.001 0.000 0.627 162 A CB -0.234 18.766 19.000 0.000 0.000 0.818 162 A HN 0.304 nan 8.150 nan 0.000 0.445 163 I N -0.401 120.169 120.570 0.000 0.000 2.333 163 I HA -0.120 4.051 4.170 0.001 0.000 0.246 163 I C 2.334 178.393 176.117 -0.098 0.000 1.106 163 I CA 1.524 62.816 61.300 -0.014 0.000 1.411 163 I CB -1.096 36.918 38.000 0.024 0.000 1.082 163 I HN 0.446 nan 8.210 nan 0.000 0.420 164 K N 1.516 121.877 120.400 -0.067 0.000 2.032 164 K HA -0.184 4.136 4.320 0.001 0.000 0.209 164 K C 2.161 178.685 176.600 -0.126 0.000 1.048 164 K CA 1.527 57.768 56.287 -0.077 0.000 0.927 164 K CB -0.080 32.444 32.500 0.040 0.000 0.712 164 K HN 0.201 nan 8.250 nan 0.000 0.441 165 I N 1.124 121.656 120.570 -0.063 0.000 2.179 165 I HA -0.312 3.859 4.170 0.001 0.000 0.242 165 I C 2.416 178.483 176.117 -0.083 0.000 1.088 165 I CA 1.111 62.384 61.300 -0.045 0.000 1.357 165 I CB -0.220 37.769 38.000 -0.018 0.000 1.051 165 I HN 0.225 nan 8.210 nan 0.000 0.409 166 L N -0.326 120.838 121.223 -0.099 0.000 2.083 166 L HA -0.233 4.108 4.340 0.001 0.000 0.209 166 L C 2.680 179.441 176.870 -0.182 0.000 1.083 166 L CA 1.123 55.904 54.840 -0.098 0.000 0.752 166 L CB -0.259 41.763 42.059 -0.061 0.000 0.899 166 L HN 0.305 nan 8.230 nan 0.000 0.433 167 M N -1.230 118.137 119.600 -0.388 0.000 2.132 167 M HA -0.171 4.309 4.480 0.001 0.000 0.263 167 M C 2.275 178.178 176.300 -0.660 0.000 1.065 167 M CA 1.474 56.309 55.300 -0.776 0.000 1.122 167 M CB -1.018 30.565 32.600 -1.696 0.000 1.365 167 M HN 0.241 nan 8.290 nan 0.000 0.411 168 Q N 0.012 119.558 119.800 -0.423 0.000 2.030 168 Q HA -0.198 4.143 4.340 0.001 0.000 0.204 168 Q C 2.192 178.256 176.000 0.106 0.000 0.986 168 Q CA 1.683 57.498 55.803 0.020 0.000 0.843 168 Q CB -0.632 28.158 28.738 0.086 0.000 0.904 168 Q HN 0.313 nan 8.270 nan 0.000 0.420 169 R N 0.753 121.273 120.500 0.034 0.000 2.103 169 R HA -0.088 4.253 4.340 0.001 0.000 0.242 169 R C 2.314 178.679 176.300 0.108 0.000 1.142 169 R CA 1.315 57.454 56.100 0.066 0.000 0.960 169 R CB -0.750 29.567 30.300 0.030 0.000 0.858 169 R HN 0.273 nan 8.270 nan 0.000 0.439 170 L N -1.127 120.148 121.223 0.087 0.000 2.093 170 L HA -0.158 4.183 4.340 0.001 0.000 0.208 170 L C 2.117 179.155 176.870 0.280 0.000 1.085 170 L CA 1.293 56.235 54.840 0.169 0.000 0.755 170 L CB -0.526 41.563 42.059 0.051 0.000 0.904 170 L HN 0.236 nan 8.230 nan 0.000 0.435 171 Y N 1.157 121.529 120.300 0.120 0.000 2.163 171 Y HA -0.260 4.290 4.550 0.001 0.000 0.288 171 Y C 2.276 178.258 175.900 0.136 0.000 1.136 171 Y CA 1.640 59.844 58.100 0.173 0.000 1.147 171 Y CB -0.099 38.519 38.460 0.264 0.000 0.987 171 Y HN 0.202 nan 8.280 nan 0.000 0.509 172 D N -0.118 120.436 120.400 0.256 0.000 2.265 172 D HA -0.175 4.466 4.640 0.001 0.000 0.208 172 D C 1.500 177.824 176.300 0.041 0.000 0.977 172 D CA 1.269 55.352 54.000 0.138 0.000 0.871 172 D CB -0.222 40.666 40.800 0.148 0.000 0.925 172 D HN 0.577 nan 8.370 nan 0.000 0.485 173 Q N -0.952 118.880 119.800 0.052 0.000 2.360 173 Q HA 0.238 4.578 4.340 0.001 0.000 0.202 173 Q C 1.129 177.030 176.000 -0.165 0.000 0.915 173 Q CA 0.428 56.225 55.803 -0.010 0.000 0.943 173 Q CB 0.853 29.648 28.738 0.095 0.000 1.064 173 Q HN 0.299 nan 8.270 nan 0.000 0.511 174 G N 0.665 109.360 108.800 -0.175 0.000 2.194 174 G HA2 -0.250 3.711 3.960 0.001 0.000 0.236 174 G HA3 -0.250 3.711 3.960 0.001 0.000 0.236 174 G C -0.305 174.455 174.900 -0.233 0.000 0.987 174 G CA -0.277 44.675 45.100 -0.246 0.000 0.635 174 G HN 0.484 nan 8.290 nan 0.000 0.520 175 H N 0.598 119.643 119.070 -0.041 0.000 2.975 175 H HA 0.485 5.042 4.556 0.001 0.000 0.303 175 H C 1.547 176.903 175.328 0.047 0.000 1.023 175 H CA 0.166 56.224 56.048 0.017 0.000 1.473 175 H CB 0.782 30.575 29.762 0.052 0.000 1.498 175 H HN 0.071 nan 8.280 nan 0.000 0.549 176 R N 2.256 122.858 120.500 0.171 0.000 2.257 176 R HA 0.078 4.419 4.340 0.001 0.000 0.195 176 R C -0.247 176.171 176.300 0.197 0.000 0.921 176 R CA 0.156 56.361 56.100 0.174 0.000 1.069 176 R CB 0.092 30.454 30.300 0.103 0.000 1.115 176 R HN 0.613 nan 8.270 nan 0.000 0.571 177 N N 1.235 120.045 118.700 0.184 0.000 2.678 177 N HA 0.319 5.060 4.740 0.001 0.000 0.231 177 N C -0.935 174.679 175.510 0.172 0.000 1.038 177 N CA -0.076 53.079 53.050 0.176 0.000 0.932 177 N CB 0.996 39.574 38.487 0.150 0.000 1.176 177 N HN -0.048 nan 8.380 nan 0.000 0.511 178 I N 1.314 122.000 120.570 0.193 0.000 2.355 178 I HA 0.252 4.423 4.170 0.001 0.000 0.288 178 I C 0.003 176.285 176.117 0.274 0.000 0.999 178 I CA -0.463 60.954 61.300 0.195 0.000 1.163 178 I CB 1.315 39.441 38.000 0.210 0.000 1.316 178 I HN 0.296 nan 8.210 nan 0.000 0.454 179 S N 4.767 120.571 115.700 0.173 0.000 2.646 179 S HA 0.473 4.944 4.470 0.001 0.000 0.276 179 S C -0.958 173.671 174.600 0.049 0.000 1.222 179 S CA -0.351 57.931 58.200 0.137 0.000 1.014 179 S CB 1.274 64.510 63.200 0.060 0.000 0.991 179 S HN 0.455 nan 8.310 nan 0.000 0.533 180 Y N 1.112 121.241 120.300 -0.285 0.000 2.462 180 Y HA 0.596 5.147 4.550 0.001 0.000 0.346 180 Y C -1.225 174.506 175.900 -0.281 0.000 0.976 180 Y CA -0.906 56.909 58.100 -0.475 0.000 1.044 180 Y CB 0.944 38.698 38.460 -1.175 0.000 1.230 180 Y HN 0.501 nan 8.280 nan 0.000 0.455 181 L N 6.565 127.305 121.223 -0.804 0.000 2.417 181 L HA 0.568 4.909 4.340 0.001 0.000 0.259 181 L C -0.022 176.354 176.870 -0.824 0.000 1.023 181 L CA -0.226 54.257 54.840 -0.595 0.000 0.901 181 L CB 0.652 42.495 42.059 -0.360 0.000 1.227 181 L HN 0.939 nan 8.230 nan 0.000 0.454 182 G N 2.082 110.447 108.800 -0.726 0.000 3.122 182 G HA2 0.658 4.619 3.960 0.001 0.000 0.180 182 G HA3 0.658 4.619 3.960 0.001 0.000 0.180 182 G C -0.788 174.007 174.900 -0.175 0.000 1.279 182 G CA -0.213 44.622 45.100 -0.442 0.000 0.987 182 G HN 0.294 nan 8.290 nan 0.000 0.589 183 V N -1.628 118.257 119.914 -0.048 0.000 3.001 183 V HA 0.806 4.927 4.120 0.001 0.000 0.314 183 V C -2.635 173.476 176.094 0.029 0.000 1.099 183 V CA -2.353 59.927 62.300 -0.033 0.000 0.989 183 V CB 2.267 34.072 31.823 -0.030 0.000 1.040 183 V HN 0.630 nan 8.190 nan 0.000 0.434 184 P HA 0.100 nan 4.420 nan 0.000 0.268 184 P C 0.414 177.819 177.300 0.174 0.000 1.208 184 P CA 0.361 63.494 63.100 0.054 0.000 0.777 184 P CB 0.170 31.861 31.700 -0.014 0.000 0.875 185 H N 0.090 119.164 119.070 0.007 0.000 2.560 185 H HA -0.059 4.498 4.556 0.001 0.000 0.283 185 H C 1.702 177.048 175.328 0.030 0.000 1.028 185 H CA 0.441 56.513 56.048 0.039 0.000 1.221 185 H CB -0.101 29.695 29.762 0.057 0.000 1.363 185 H HN 0.456 nan 8.280 nan 0.000 0.594 186 S N 0.248 116.023 115.700 0.124 0.000 2.382 186 S HA -0.129 4.342 4.470 0.001 0.000 0.228 186 S C 1.105 175.741 174.600 0.060 0.000 1.027 186 S CA 0.682 58.922 58.200 0.067 0.000 0.991 186 S CB -0.003 63.208 63.200 0.019 0.000 0.823 186 S HN 0.387 nan 8.310 nan 0.000 0.469 187 D N 2.046 122.476 120.400 0.050 0.000 2.435 187 D HA 0.194 4.834 4.640 0.001 0.000 0.230 187 D C 1.142 177.483 176.300 0.070 0.000 1.215 187 D CA -0.110 53.920 54.000 0.051 0.000 0.947 187 D CB 0.754 41.567 40.800 0.021 0.000 1.048 187 D HN -0.052 nan 8.370 nan 0.000 0.512 188 V N 3.488 123.448 119.914 0.077 0.000 2.250 188 V HA -0.342 3.779 4.120 0.001 0.000 0.250 188 V C 2.551 178.676 176.094 0.051 0.000 1.060 188 V CA 2.629 64.963 62.300 0.058 0.000 1.030 188 V CB -1.288 30.574 31.823 0.065 0.000 0.643 188 V HN 0.695 nan 8.190 nan 0.000 0.445 189 T N -1.885 112.721 114.554 0.086 0.000 2.671 189 T HA -0.172 4.179 4.350 0.001 0.000 0.250 189 T C 1.819 176.576 174.700 0.094 0.000 1.068 189 T CA 1.875 64.034 62.100 0.098 0.000 1.177 189 T CB -1.130 67.825 68.868 0.144 0.000 0.876 189 T HN 0.419 nan 8.240 nan 0.000 0.405 190 T N 1.163 115.781 114.554 0.108 0.000 2.849 190 T HA 0.113 4.464 4.350 0.001 0.000 0.270 190 T C 1.969 176.726 174.700 0.095 0.000 1.066 190 T CA 1.243 63.402 62.100 0.097 0.000 1.130 190 T CB -0.829 68.092 68.868 0.089 0.000 0.864 190 T HN 0.653 nan 8.240 nan 0.000 0.481 191 G N 0.866 109.714 108.800 0.080 0.000 2.664 191 G HA2 0.064 4.025 3.960 0.001 0.000 0.216 191 G HA3 0.064 4.025 3.960 0.001 0.000 0.216 191 G C 1.363 176.284 174.900 0.035 0.000 1.243 191 G CA 0.160 45.315 45.100 0.091 0.000 0.859 191 G HN 0.339 nan 8.290 nan 0.000 0.574 192 K N -0.043 120.296 120.400 -0.102 0.000 1.965 192 K HA -0.085 4.235 4.320 0.001 0.000 0.214 192 K C 2.763 179.246 176.600 -0.195 0.000 1.046 192 K CA 1.181 57.231 56.287 -0.395 0.000 0.944 192 K CB -0.143 32.187 32.500 -0.283 0.000 0.726 192 K HN -0.033 nan 8.250 nan 0.000 0.441 193 R N 0.682 121.140 120.500 -0.070 0.000 2.133 193 R HA -0.148 4.193 4.340 0.001 0.000 0.245 193 R C 2.330 178.630 176.300 0.001 0.000 1.137 193 R CA 2.053 58.139 56.100 -0.022 0.000 0.947 193 R CB -0.378 29.935 30.300 0.020 0.000 0.865 193 R HN 0.281 nan 8.270 nan 0.000 0.437 194 R N -1.416 119.117 120.500 0.055 0.000 2.092 194 R HA -0.117 4.223 4.340 0.001 0.000 0.231 194 R C 2.321 178.647 176.300 0.043 0.000 1.119 194 R CA 1.467 57.628 56.100 0.102 0.000 0.970 194 R CB -0.489 29.933 30.300 0.202 0.000 0.864 194 R HN 0.523 nan 8.270 nan 0.000 0.440 195 H N 1.119 120.148 119.070 -0.069 0.000 2.333 195 H HA -0.042 4.514 4.556 0.001 0.000 0.302 195 H C 1.482 176.731 175.328 -0.131 0.000 1.075 195 H CA 1.278 57.189 56.048 -0.228 0.000 1.348 195 H CB 0.374 30.170 29.762 0.058 0.000 1.393 195 H HN 0.259 nan 8.280 nan 0.000 0.509 196 E N 0.350 120.442 120.200 -0.180 0.000 2.110 196 E HA -0.124 4.227 4.350 0.001 0.000 0.193 196 E C 2.333 178.854 176.600 -0.132 0.000 0.988 196 E CA 0.640 56.929 56.400 -0.185 0.000 0.804 196 E CB 0.001 29.633 29.700 -0.115 0.000 0.745 196 E HN 0.492 nan 8.360 nan 0.000 0.458 197 A N 0.895 123.665 122.820 -0.083 0.000 1.933 197 A HA -0.210 4.111 4.320 0.001 0.000 0.218 197 A C 2.020 179.579 177.584 -0.042 0.000 1.175 197 A CA 1.305 53.319 52.037 -0.038 0.000 0.628 197 A CB -0.670 18.325 19.000 -0.008 0.000 0.814 197 A HN 0.442 nan 8.150 nan 0.000 0.444 198 Y N 0.398 120.543 120.300 -0.259 0.000 2.200 198 Y HA -0.105 4.446 4.550 0.001 0.000 0.290 198 Y C 1.871 177.654 175.900 -0.196 0.000 1.137 198 Y CA 1.720 59.643 58.100 -0.294 0.000 1.163 198 Y CB -0.280 37.794 38.460 -0.644 0.000 0.988 198 Y HN 0.194 nan 8.280 nan 0.000 0.518 199 L N 0.082 121.117 121.223 -0.312 0.000 2.017 199 L HA -0.199 4.142 4.340 0.001 0.000 0.208 199 L C 2.859 179.597 176.870 -0.219 0.000 1.073 199 L CA 1.220 55.864 54.840 -0.327 0.000 0.745 199 L CB -1.092 40.814 42.059 -0.254 0.000 0.894 199 L HN 0.366 nan 8.230 nan 0.000 0.432 200 A N -0.363 122.375 122.820 -0.136 0.000 1.948 200 A HA -0.287 4.034 4.320 0.001 0.000 0.220 200 A C 2.165 179.715 177.584 -0.055 0.000 1.177 200 A CA 1.726 53.717 52.037 -0.076 0.000 0.636 200 A CB -0.828 18.148 19.000 -0.040 0.000 0.815 200 A HN 0.420 nan 8.150 nan 0.000 0.449 201 F N -0.139 119.683 119.950 -0.214 0.000 2.163 201 F HA -0.159 4.369 4.527 0.001 0.000 0.297 201 F C 2.465 178.124 175.800 -0.237 0.000 1.094 201 F CA 1.552 59.408 58.000 -0.240 0.000 1.290 201 F CB -0.344 38.465 39.000 -0.319 0.000 1.017 201 F HN 0.299 nan 8.300 nan 0.000 0.483 202 C N 0.388 119.613 119.300 -0.126 0.000 2.446 202 C HA -0.139 4.321 4.460 0.001 0.000 0.277 202 C C 2.666 177.592 174.990 -0.106 0.000 1.275 202 C CA 1.331 60.261 59.018 -0.147 0.000 1.727 202 C CB -0.951 26.613 27.740 -0.293 0.000 2.010 202 C HN 0.456 nan 8.230 nan 0.000 0.486 203 K N 2.078 122.409 120.400 -0.115 0.000 1.991 203 K HA -0.124 4.196 4.320 0.001 0.000 0.212 203 K C 2.047 178.593 176.600 -0.090 0.000 1.049 203 K CA 2.286 58.523 56.287 -0.083 0.000 0.932 203 K CB -0.721 31.731 32.500 -0.080 0.000 0.717 203 K HN 0.330 nan 8.250 nan 0.000 0.441 204 A N -0.059 122.694 122.820 -0.112 0.000 1.940 204 A HA -0.152 4.168 4.320 0.001 0.000 0.219 204 A C 1.239 178.671 177.584 -0.254 0.000 1.176 204 A CA 1.938 53.879 52.037 -0.160 0.000 0.631 204 A CB -0.836 18.070 19.000 -0.156 0.000 0.814 204 A HN 0.593 nan 8.150 nan 0.000 0.446 205 H N 0.252 119.077 119.070 -0.409 0.000 2.537 205 H HA 0.160 4.717 4.556 0.001 0.000 0.295 205 H C 0.148 175.394 175.328 -0.137 0.000 1.054 205 H CA 0.242 56.072 56.048 -0.364 0.000 1.156 205 H CB -0.020 29.333 29.762 -0.683 0.000 1.468 205 H HN 0.561 nan 8.280 nan 0.000 0.551 206 K N 0.493 120.881 120.400 -0.020 0.000 3.834 206 K HA -0.236 4.085 4.320 0.001 0.000 0.276 206 K C -1.112 175.531 176.600 0.071 0.000 0.850 206 K CA 0.613 56.909 56.287 0.015 0.000 0.704 206 K CB -2.371 30.132 32.500 0.006 0.000 1.644 206 K HN 0.424 nan 8.250 nan 0.000 0.440 207 L N 0.636 121.903 121.223 0.074 0.000 2.334 207 L HA 0.359 4.699 4.340 0.001 0.000 0.270 207 L C 0.409 177.352 176.870 0.122 0.000 1.018 207 L CA -1.352 53.560 54.840 0.120 0.000 0.811 207 L CB 1.189 43.327 42.059 0.132 0.000 1.271 207 L HN 0.307 nan 8.230 nan 0.000 0.443 208 H N 3.430 122.536 119.070 0.060 0.000 2.761 208 H HA 0.282 4.839 4.556 0.001 0.000 0.284 208 H C -2.277 173.105 175.328 0.090 0.000 1.105 208 H CA -1.929 54.156 56.048 0.061 0.000 1.352 208 H CB 0.659 30.461 29.762 0.066 0.000 1.423 208 H HN 0.170 nan 8.280 nan 0.000 0.464 209 P HA 0.067 nan 4.420 nan 0.000 0.276 209 P C -1.052 176.156 177.300 -0.153 0.000 1.243 209 P CA -0.259 62.781 63.100 -0.100 0.000 0.768 209 P CB 1.345 33.016 31.700 -0.048 0.000 0.856 210 V N 3.027 122.998 119.914 0.095 0.000 2.419 210 V HA 0.640 4.761 4.120 0.001 0.000 0.287 210 V C 0.196 176.363 176.094 0.122 0.000 1.017 210 V CA -0.560 61.776 62.300 0.060 0.000 0.844 210 V CB 1.152 33.013 31.823 0.064 0.000 1.011 210 V HN 0.832 nan 8.190 nan 0.000 0.429 211 A N 3.725 126.614 122.820 0.116 0.000 2.479 211 A HA 1.071 5.392 4.320 0.001 0.000 0.296 211 A C -0.486 177.104 177.584 0.010 0.000 1.121 211 A CA -0.346 51.750 52.037 0.098 0.000 0.743 211 A CB 2.174 21.336 19.000 0.269 0.000 1.323 211 A HN 1.589 nan 8.150 nan 0.000 0.415 212 A N 0.497 123.284 122.820 -0.056 0.000 2.459 212 A HA 0.642 4.962 4.320 0.001 0.000 0.296 212 A C -1.274 176.219 177.584 -0.151 0.000 1.039 212 A CA -0.329 51.645 52.037 -0.104 0.000 0.698 212 A CB 0.740 19.671 19.000 -0.115 0.000 1.261 212 A HN 0.911 nan 8.150 nan 0.000 0.405 213 L N 4.143 125.276 121.223 -0.150 0.000 2.679 213 L HA 0.316 4.657 4.340 0.001 0.000 0.238 213 L C -1.551 175.249 176.870 -0.117 0.000 1.330 213 L CA -1.506 53.246 54.840 -0.148 0.000 0.935 213 L CB 1.055 43.019 42.059 -0.158 0.000 1.243 213 L HN 0.604 nan 8.230 nan 0.000 0.484 214 P HA -0.003 nan 4.420 nan 0.000 0.212 214 P C 0.738 177.985 177.300 -0.088 0.000 1.180 214 P CA 1.233 64.273 63.100 -0.100 0.000 0.906 214 P CB 0.772 32.410 31.700 -0.105 0.000 0.782 215 G N -1.618 107.127 108.800 -0.092 0.000 2.404 215 G HA2 0.134 4.094 3.960 0.001 0.000 0.253 215 G HA3 0.134 4.094 3.960 0.001 0.000 0.253 215 G C -0.040 174.813 174.900 -0.079 0.000 1.253 215 G CA -0.302 44.747 45.100 -0.085 0.000 0.917 215 G HN 0.139 nan 8.290 nan 0.000 0.480 216 L N 1.154 122.333 121.223 -0.074 0.000 2.354 216 L HA 0.445 4.786 4.340 0.001 0.000 0.212 216 L C 1.989 178.834 176.870 -0.041 0.000 1.091 216 L CA 0.859 55.667 54.840 -0.053 0.000 0.828 216 L CB -0.310 41.723 42.059 -0.043 0.000 0.973 216 L HN 0.681 nan 8.230 nan 0.000 0.461 217 A N 0.186 122.981 122.820 -0.041 0.000 2.531 217 A HA -0.041 4.280 4.320 0.001 0.000 0.236 217 A C 1.305 178.876 177.584 -0.022 0.000 1.062 217 A CA 0.033 52.053 52.037 -0.028 0.000 0.760 217 A CB 0.309 19.294 19.000 -0.026 0.000 0.995 217 A HN 0.323 nan 8.150 nan 0.000 0.501 218 M N 1.798 121.390 119.600 -0.014 0.000 2.086 218 M HA -0.205 4.276 4.480 0.001 0.000 0.261 218 M C 2.191 178.504 176.300 0.021 0.000 1.067 218 M CA 2.444 57.741 55.300 -0.004 0.000 1.116 218 M CB -0.301 32.294 32.600 -0.009 0.000 1.348 218 M HN 0.895 nan 8.290 nan 0.000 0.407 219 K N -0.545 119.866 120.400 0.019 0.000 2.147 219 K HA -0.198 4.123 4.320 0.001 0.000 0.205 219 K C 1.677 178.330 176.600 0.089 0.000 1.049 219 K CA 1.528 57.854 56.287 0.066 0.000 0.936 219 K CB -0.572 31.947 32.500 0.031 0.000 0.722 219 K HN 0.538 nan 8.250 nan 0.000 0.446 220 Q N 0.709 120.522 119.800 0.021 0.000 2.170 220 Q HA -0.083 4.258 4.340 0.001 0.000 0.203 220 Q C 2.368 178.346 176.000 -0.037 0.000 0.976 220 Q CA 1.468 57.262 55.803 -0.015 0.000 0.858 220 Q CB -0.223 28.490 28.738 -0.042 0.000 0.907 220 Q HN 0.648 nan 8.270 nan 0.000 0.433 221 G N -0.037 108.750 108.800 -0.022 0.000 2.394 221 G HA2 -0.282 3.678 3.960 0.001 0.000 0.215 221 G HA3 -0.282 3.678 3.960 0.001 0.000 0.215 221 G C 1.185 176.065 174.900 -0.034 0.000 1.165 221 G CA 0.508 45.577 45.100 -0.052 0.000 0.784 221 G HN 0.388 nan 8.290 nan 0.000 0.535 222 Y N 1.489 121.741 120.300 -0.080 0.000 2.224 222 Y HA -0.088 4.463 4.550 0.001 0.000 0.289 222 Y C 2.591 178.408 175.900 -0.138 0.000 1.146 222 Y CA 2.204 60.271 58.100 -0.054 0.000 1.182 222 Y CB -0.012 38.452 38.460 0.006 0.000 0.983 222 Y HN 0.362 nan 8.280 nan 0.000 0.524 223 E N -0.361 119.725 120.200 -0.189 0.000 2.051 223 E HA -0.129 4.221 4.350 0.001 0.000 0.189 223 E C 1.391 177.785 176.600 -0.342 0.000 0.979 223 E CA 1.166 57.386 56.400 -0.299 0.000 0.803 223 E CB -0.144 29.499 29.700 -0.094 0.000 0.761 223 E HN 0.495 nan 8.360 nan 0.000 0.451 224 N N 0.301 118.853 118.700 -0.247 0.000 2.461 224 N HA -0.050 4.691 4.740 0.001 0.000 0.188 224 N C 1.337 176.685 175.510 -0.270 0.000 1.134 224 N CA 0.024 52.936 53.050 -0.230 0.000 0.878 224 N CB 0.550 38.940 38.487 -0.161 0.000 0.972 224 N HN -0.043 nan 8.380 nan 0.000 0.456 225 V N 0.589 120.285 119.914 -0.364 0.000 2.358 225 V HA -0.138 3.983 4.120 0.001 0.000 0.246 225 V C 2.016 177.903 176.094 -0.345 0.000 1.047 225 V CA 1.894 63.995 62.300 -0.331 0.000 1.035 225 V CB -0.666 30.967 31.823 -0.316 0.000 0.658 225 V HN 0.320 nan 8.190 nan 0.000 0.452 226 A N -0.093 122.387 122.820 -0.568 0.000 2.032 226 A HA -0.265 4.056 4.320 0.001 0.000 0.221 226 A C 2.154 179.639 177.584 -0.164 0.000 1.165 226 A CA 2.160 53.976 52.037 -0.367 0.000 0.645 226 A CB -0.556 18.180 19.000 -0.440 0.000 0.807 226 A HN 0.684 nan 8.150 nan 0.000 0.453 227 K N -0.331 119.968 120.400 -0.169 0.000 2.211 227 K HA -0.054 4.267 4.320 0.001 0.000 0.203 227 K C 1.387 177.953 176.600 -0.057 0.000 1.050 227 K CA 1.475 57.704 56.287 -0.097 0.000 0.945 227 K CB -0.237 32.203 32.500 -0.101 0.000 0.732 227 K HN 0.557 nan 8.250 nan 0.000 0.451 228 V N -1.242 118.632 119.914 -0.067 0.000 3.542 228 V HA 0.195 4.315 4.120 0.001 0.000 0.296 228 V C 0.375 176.469 176.094 -0.001 0.000 1.364 228 V CA -0.187 62.096 62.300 -0.028 0.000 1.118 228 V CB -0.211 31.586 31.823 -0.044 0.000 0.972 228 V HN 0.023 nan 8.190 nan 0.000 0.430 229 I N 3.958 124.525 120.570 -0.004 0.000 2.256 229 I HA 0.295 4.465 4.170 0.001 0.000 0.294 229 I C 0.956 177.098 176.117 0.042 0.000 1.127 229 I CA 0.491 61.807 61.300 0.027 0.000 1.247 229 I CB 0.086 38.111 38.000 0.042 0.000 1.460 229 I HN 0.450 nan 8.210 nan 0.000 0.511 230 T N 3.541 118.130 114.554 0.058 0.000 2.874 230 T HA 0.373 4.724 4.350 0.001 0.000 0.281 230 T C -1.603 173.134 174.700 0.061 0.000 0.994 230 T CA -1.521 60.619 62.100 0.065 0.000 1.015 230 T CB 1.483 70.407 68.868 0.093 0.000 1.028 230 T HN 0.204 nan 8.240 nan 0.000 0.523 231 P HA -0.026 nan 4.420 nan 0.000 0.218 231 P C 0.889 178.220 177.300 0.053 0.000 1.148 231 P CA 0.925 64.054 63.100 0.047 0.000 0.822 231 P CB 0.050 31.773 31.700 0.038 0.000 0.784 232 E N -1.886 118.352 120.200 0.062 0.000 2.385 232 E HA 0.016 4.366 4.350 0.001 0.000 0.194 232 E C 0.455 177.107 176.600 0.086 0.000 1.013 232 E CA 0.363 56.804 56.400 0.069 0.000 0.866 232 E CB -1.001 28.742 29.700 0.071 0.000 0.832 232 E HN 0.086 nan 8.360 nan 0.000 0.500 233 T N 1.086 115.695 114.554 0.091 0.000 2.871 233 T HA 0.024 4.375 4.350 0.001 0.000 0.296 233 T C 0.817 175.575 174.700 0.097 0.000 0.998 233 T CA 0.770 62.929 62.100 0.098 0.000 1.162 233 T CB 0.785 69.703 68.868 0.084 0.000 0.947 233 T HN 0.199 nan 8.240 nan 0.000 0.536 234 T N 1.045 115.675 114.554 0.126 0.000 2.978 234 T HA 0.506 4.856 4.350 0.001 0.000 0.248 234 T C 0.591 175.335 174.700 0.072 0.000 1.018 234 T CA -0.099 62.103 62.100 0.171 0.000 1.026 234 T CB 0.558 69.632 68.868 0.343 0.000 1.032 234 T HN 0.701 nan 8.240 nan 0.000 0.485 235 A N 0.933 123.737 122.820 -0.026 0.000 2.498 235 A HA 0.850 5.170 4.320 0.001 0.000 0.298 235 A C -1.789 175.757 177.584 -0.063 0.000 1.075 235 A CA -0.741 51.182 52.037 -0.189 0.000 0.714 235 A CB 1.464 20.179 19.000 -0.474 0.000 1.299 235 A HN 0.345 nan 8.150 nan 0.000 0.407 236 L N 2.178 123.356 121.223 -0.076 0.000 2.404 236 L HA 0.589 4.929 4.340 0.001 0.000 0.272 236 L C -1.485 175.348 176.870 -0.062 0.000 0.980 236 L CA -0.598 54.212 54.840 -0.049 0.000 0.836 236 L CB 1.281 43.306 42.059 -0.057 0.000 1.238 236 L HN 0.774 nan 8.230 nan 0.000 0.408 237 L N 5.179 126.384 121.223 -0.031 0.000 2.264 237 L HA 0.480 4.821 4.340 0.001 0.000 0.289 237 L C -1.020 175.749 176.870 -0.169 0.000 1.044 237 L CA -0.391 54.435 54.840 -0.023 0.000 0.807 237 L CB 1.004 43.141 42.059 0.130 0.000 1.192 237 L HN 0.734 nan 8.230 nan 0.000 0.425 238 C N 4.012 123.206 119.300 -0.177 0.000 2.329 238 C HA 0.407 4.867 4.460 0.001 0.000 0.329 238 C C 1.628 176.484 174.990 -0.223 0.000 1.275 238 C CA -0.534 58.319 59.018 -0.274 0.000 1.726 238 C CB 0.961 28.593 27.740 -0.180 0.000 2.291 238 C HN 0.999 nan 8.230 nan 0.000 0.514 239 A N 2.738 125.356 122.820 -0.335 0.000 2.024 239 A HA 0.041 4.362 4.320 0.001 0.000 0.220 239 A C 1.131 178.686 177.584 -0.048 0.000 1.164 239 A CA 2.108 54.070 52.037 -0.126 0.000 0.643 239 A CB -0.421 18.509 19.000 -0.116 0.000 0.806 239 A HN 0.985 nan 8.150 nan 0.000 0.451 240 T N -5.800 108.711 114.554 -0.073 0.000 2.883 240 T HA 0.508 4.859 4.350 0.001 0.000 0.296 240 T C -0.165 174.518 174.700 -0.029 0.000 1.117 240 T CA -0.141 61.944 62.100 -0.024 0.000 1.006 240 T CB 1.440 70.298 68.868 -0.017 0.000 1.191 240 T HN -0.057 nan 8.240 nan 0.000 0.508 241 D N 0.885 121.287 120.400 0.004 0.000 2.149 241 D HA 0.022 4.663 4.640 0.001 0.000 0.201 241 D C 2.105 178.402 176.300 -0.006 0.000 0.972 241 D CA 1.503 55.507 54.000 0.007 0.000 0.835 241 D CB -0.497 40.327 40.800 0.040 0.000 0.966 241 D HN 0.707 nan 8.370 nan 0.000 0.476 242 T N 0.794 115.344 114.554 -0.007 0.000 2.720 242 T HA -0.114 4.236 4.350 0.001 0.000 0.268 242 T C 2.123 176.809 174.700 -0.025 0.000 1.037 242 T CA 0.680 62.774 62.100 -0.011 0.000 1.144 242 T CB -0.293 68.567 68.868 -0.014 0.000 0.864 242 T HN 0.135 nan 8.240 nan 0.000 0.444 243 L N 0.576 121.771 121.223 -0.047 0.000 2.056 243 L HA -0.065 4.276 4.340 0.001 0.000 0.207 243 L C 3.050 179.879 176.870 -0.069 0.000 1.078 243 L CA 1.165 55.963 54.840 -0.070 0.000 0.749 243 L CB -0.650 41.339 42.059 -0.117 0.000 0.901 243 L HN 0.253 nan 8.230 nan 0.000 0.433 244 A N -0.043 122.732 122.820 -0.075 0.000 1.933 244 A HA -0.161 4.160 4.320 0.001 0.000 0.218 244 A C 2.239 179.767 177.584 -0.093 0.000 1.175 244 A CA 1.349 53.333 52.037 -0.089 0.000 0.628 244 A CB -0.608 18.341 19.000 -0.084 0.000 0.814 244 A HN 0.363 nan 8.150 nan 0.000 0.444 245 L N -0.940 120.252 121.223 -0.052 0.000 2.093 245 L HA -0.088 4.253 4.340 0.001 0.000 0.208 245 L C 2.807 179.680 176.870 0.005 0.000 1.085 245 L CA 0.980 55.805 54.840 -0.025 0.000 0.755 245 L CB -0.666 41.411 42.059 0.029 0.000 0.904 245 L HN 0.497 nan 8.230 nan 0.000 0.435 246 G N -0.536 108.274 108.800 0.017 0.000 2.414 246 G HA2 -0.221 3.739 3.960 0.001 0.000 0.215 246 G HA3 -0.221 3.739 3.960 0.001 0.000 0.215 246 G C 1.766 176.751 174.900 0.141 0.000 1.188 246 G CA 0.703 45.850 45.100 0.079 0.000 0.783 246 G HN 0.437 nan 8.290 nan 0.000 0.537 247 A N 0.489 123.339 122.820 0.049 0.000 1.940 247 A HA -0.041 4.280 4.320 0.001 0.000 0.219 247 A C 2.616 180.252 177.584 0.087 0.000 1.176 247 A CA 2.364 54.426 52.037 0.042 0.000 0.631 247 A CB -0.766 18.208 19.000 -0.044 0.000 0.814 247 A HN 0.417 nan 8.150 nan 0.000 0.446 248 S N -0.562 115.139 115.700 0.003 0.000 2.368 248 S HA -0.193 4.277 4.470 0.001 0.000 0.225 248 S C 2.142 176.785 174.600 0.072 0.000 1.030 248 S CA 2.003 60.173 58.200 -0.051 0.000 0.999 248 S CB -0.275 62.731 63.200 -0.323 0.000 0.844 248 S HN 0.527 nan 8.310 nan 0.000 0.459 249 K N 0.483 120.965 120.400 0.137 0.000 2.063 249 K HA -0.146 4.175 4.320 0.001 0.000 0.208 249 K C 1.845 178.621 176.600 0.293 0.000 1.048 249 K CA 1.887 58.282 56.287 0.179 0.000 0.928 249 K CB -1.000 31.566 32.500 0.111 0.000 0.713 249 K HN 0.585 nan 8.250 nan 0.000 0.442 250 Y N 0.768 121.245 120.300 0.295 0.000 2.145 250 Y HA -0.111 4.439 4.550 0.001 0.000 0.286 250 Y C 1.595 177.533 175.900 0.064 0.000 1.145 250 Y CA 1.923 60.126 58.100 0.171 0.000 1.148 250 Y CB -0.179 38.224 38.460 -0.096 0.000 0.981 250 Y HN 0.019 nan 8.280 nan 0.000 0.507 251 L N 0.047 121.320 121.223 0.083 0.000 2.191 251 L HA -0.247 4.093 4.340 0.001 0.000 0.212 251 L C 2.373 179.210 176.870 -0.055 0.000 1.103 251 L CA 1.399 56.226 54.840 -0.021 0.000 0.769 251 L CB -0.668 41.423 42.059 0.053 0.000 0.908 251 L HN 0.363 nan 8.230 nan 0.000 0.438 252 Q N -0.022 119.775 119.800 -0.004 0.000 2.119 252 Q HA -0.184 4.156 4.340 0.001 0.000 0.201 252 Q C 2.063 178.041 176.000 -0.036 0.000 0.972 252 Q CA 1.304 57.110 55.803 0.005 0.000 0.847 252 Q CB 0.012 28.780 28.738 0.050 0.000 0.903 252 Q HN 0.574 nan 8.270 nan 0.000 0.433 253 E N 0.422 120.582 120.200 -0.068 0.000 2.047 253 E HA -0.155 4.196 4.350 0.001 0.000 0.191 253 E C 1.907 178.417 176.600 -0.151 0.000 0.987 253 E CA 0.727 57.072 56.400 -0.091 0.000 0.799 253 E CB 0.096 29.749 29.700 -0.079 0.000 0.752 253 E HN 0.253 nan 8.360 nan 0.000 0.449 254 Q N 0.377 120.013 119.800 -0.273 0.000 2.482 254 Q HA 0.022 4.362 4.340 0.001 0.000 0.209 254 Q C -0.149 175.775 176.000 -0.127 0.000 0.961 254 Q CA 0.232 55.889 55.803 -0.243 0.000 0.945 254 Q CB 0.037 28.542 28.738 -0.388 0.000 1.012 254 Q HN 0.227 nan 8.270 nan 0.000 0.515 255 R N 0.853 121.297 120.500 -0.093 0.000 3.209 255 R HA -0.134 4.206 4.340 0.001 0.000 0.252 255 R C -0.690 175.590 176.300 -0.033 0.000 0.958 255 R CA 0.238 56.310 56.100 -0.047 0.000 0.651 255 R CB -1.672 28.606 30.300 -0.035 0.000 1.142 255 R HN 0.125 nan 8.270 nan 0.000 0.441 256 I N 1.067 121.620 120.570 -0.029 0.000 2.347 256 I HA 0.101 4.272 4.170 0.001 0.000 0.283 256 I C 0.827 176.950 176.117 0.009 0.000 1.058 256 I CA -0.232 61.065 61.300 -0.005 0.000 1.202 256 I CB 1.174 39.176 38.000 0.004 0.000 1.386 256 I HN 0.146 nan 8.210 nan 0.000 0.475 257 D N 2.137 122.545 120.400 0.013 0.000 2.271 257 D HA -0.095 4.546 4.640 0.001 0.000 0.206 257 D C 1.534 177.851 176.300 0.029 0.000 0.967 257 D CA 0.767 54.779 54.000 0.020 0.000 0.867 257 D CB 0.297 41.107 40.800 0.017 0.000 0.960 257 D HN 0.526 nan 8.370 nan 0.000 0.509 258 T N -0.403 114.170 114.554 0.031 0.000 3.802 258 T HA 0.186 4.537 4.350 0.001 0.000 0.243 258 T C 0.205 174.938 174.700 0.056 0.000 0.934 258 T CA 0.015 62.141 62.100 0.044 0.000 0.931 258 T CB -0.708 68.184 68.868 0.040 0.000 1.167 258 T HN 0.016 nan 8.240 nan 0.000 0.655 259 L N 1.102 122.353 121.223 0.047 0.000 2.516 259 L HA 0.439 4.780 4.340 0.001 0.000 0.267 259 L C -0.987 175.891 176.870 0.013 0.000 0.957 259 L CA -0.956 53.905 54.840 0.035 0.000 0.860 259 L CB 2.637 44.709 42.059 0.023 0.000 1.265 259 L HN 0.119 nan 8.230 nan 0.000 0.403 260 Q N 3.617 123.404 119.800 -0.021 0.000 2.331 260 Q HA 0.532 4.872 4.340 0.001 0.000 0.257 260 Q C -1.466 174.469 176.000 -0.110 0.000 0.957 260 Q CA -0.169 55.596 55.803 -0.063 0.000 0.923 260 Q CB 1.264 29.938 28.738 -0.107 0.000 1.212 260 Q HN 0.455 nan 8.270 nan 0.000 0.443 261 L N 2.563 123.744 121.223 -0.071 0.000 2.399 261 L HA 0.915 5.256 4.340 0.001 0.000 0.265 261 L C -0.353 176.476 176.870 -0.069 0.000 1.089 261 L CA -0.215 54.578 54.840 -0.078 0.000 0.802 261 L CB 1.698 43.707 42.059 -0.084 0.000 1.180 261 L HN 0.788 nan 8.230 nan 0.000 0.454 262 A N 0.622 123.402 122.820 -0.067 0.000 2.572 262 A HA 0.893 5.214 4.320 0.001 0.000 0.295 262 A C -1.051 176.505 177.584 -0.047 0.000 1.072 262 A CA -0.159 51.850 52.037 -0.048 0.000 0.691 262 A CB 1.843 20.816 19.000 -0.045 0.000 1.291 262 A HN 0.711 nan 8.150 nan 0.000 0.404 263 S N -0.374 115.308 115.700 -0.030 0.000 2.547 263 S HA 0.651 5.122 4.470 0.001 0.000 0.270 263 S C -1.222 173.372 174.600 -0.010 0.000 1.150 263 S CA -0.675 57.508 58.200 -0.028 0.000 0.850 263 S CB 1.073 64.253 63.200 -0.033 0.000 1.118 263 S HN 1.289 nan 8.310 nan 0.000 0.461 264 V N 2.306 122.217 119.914 -0.004 0.000 2.385 264 V HA 0.740 4.861 4.120 0.001 0.000 0.269 264 V C 1.213 177.319 176.094 0.020 0.000 1.043 264 V CA 0.827 63.124 62.300 -0.004 0.000 0.906 264 V CB 0.111 31.937 31.823 0.004 0.000 0.995 264 V HN 1.498 nan 8.190 nan 0.000 0.467 265 G N 3.443 112.248 108.800 0.010 0.000 4.366 265 G HA2 -0.109 3.852 3.960 0.001 0.000 0.194 265 G HA3 -0.109 3.852 3.960 0.001 0.000 0.194 265 G C 0.383 175.342 174.900 0.098 0.000 1.275 265 G CA 0.102 45.273 45.100 0.118 0.000 0.847 265 G HN 0.750 nan 8.290 nan 0.000 0.299 266 N N 1.519 120.259 118.700 0.066 0.000 2.740 266 N HA -0.183 4.558 4.740 0.001 0.000 0.248 266 N C 0.322 175.895 175.510 0.104 0.000 1.062 266 N CA 0.987 54.074 53.050 0.062 0.000 0.704 266 N CB -1.267 37.233 38.487 0.021 0.000 0.968 266 N HN 1.029 nan 8.380 nan 0.000 0.547 267 T N -2.367 112.261 114.554 0.122 0.000 2.913 267 T HA 0.305 4.655 4.350 0.001 0.000 0.297 267 T C -1.414 173.344 174.700 0.097 0.000 1.029 267 T CA -1.287 60.883 62.100 0.118 0.000 1.104 267 T CB 1.518 70.442 68.868 0.093 0.000 0.964 267 T HN -0.105 nan 8.240 nan 0.000 0.532 268 P HA -0.094 nan 4.420 nan 0.000 0.216 268 P C 1.581 178.947 177.300 0.109 0.000 1.150 268 P CA 0.374 63.523 63.100 0.082 0.000 0.843 268 P CB -0.008 31.720 31.700 0.047 0.000 0.787 269 L N -1.507 119.772 121.223 0.093 0.000 2.056 269 L HA -0.110 4.231 4.340 0.001 0.000 0.207 269 L C 2.278 179.250 176.870 0.169 0.000 1.078 269 L CA 1.921 56.834 54.840 0.122 0.000 0.749 269 L CB -1.193 40.912 42.059 0.077 0.000 0.901 269 L HN -0.090 nan 8.230 nan 0.000 0.433 270 M N -0.309 119.372 119.600 0.136 0.000 2.086 270 M HA -0.207 4.274 4.480 0.001 0.000 0.261 270 M C 2.164 178.551 176.300 0.144 0.000 1.067 270 M CA 1.878 57.264 55.300 0.143 0.000 1.116 270 M CB -0.509 32.152 32.600 0.103 0.000 1.348 270 M HN 0.126 nan 8.290 nan 0.000 0.407 271 K N -1.150 119.327 120.400 0.128 0.000 2.103 271 K HA -0.182 4.139 4.320 0.001 0.000 0.207 271 K C 1.996 178.666 176.600 0.116 0.000 1.048 271 K CA 1.795 58.149 56.287 0.111 0.000 0.930 271 K CB -0.567 31.995 32.500 0.104 0.000 0.716 271 K HN 0.402 nan 8.250 nan 0.000 0.444 272 F N 1.542 121.500 119.950 0.015 0.000 2.084 272 F HA -0.117 4.410 4.527 0.001 0.000 0.296 272 F C 1.780 177.553 175.800 -0.043 0.000 1.111 272 F CA 1.266 59.261 58.000 -0.009 0.000 1.224 272 F CB -0.129 38.866 39.000 -0.007 0.000 0.991 272 F HN -0.129 nan 8.300 nan 0.000 0.471 273 L N -1.129 120.068 121.223 -0.044 0.000 2.072 273 L HA -0.100 4.241 4.340 0.001 0.000 0.205 273 L C 0.160 176.727 176.870 -0.505 0.000 1.079 273 L CA 1.021 55.696 54.840 -0.274 0.000 0.752 273 L CB -0.480 41.545 42.059 -0.056 0.000 0.906 273 L HN 0.093 nan 8.230 nan 0.000 0.436 274 H N -1.627 117.417 119.070 -0.043 0.000 2.716 274 H HA 0.192 4.748 4.556 0.001 0.000 0.260 274 H C -1.974 173.338 175.328 -0.027 0.000 1.280 274 H CA -1.326 54.700 56.048 -0.036 0.000 1.506 274 H CB 0.946 30.701 29.762 -0.011 0.000 1.514 274 H HN -0.119 nan 8.280 nan 0.000 0.502 275 P HA -0.103 nan 4.420 nan 0.000 0.225 275 P C 0.776 178.097 177.300 0.036 0.000 1.156 275 P CA 0.758 63.867 63.100 0.016 0.000 0.787 275 P CB 0.474 32.156 31.700 -0.029 0.000 0.802 276 E N -0.641 119.590 120.200 0.052 0.000 2.274 276 E HA -0.049 4.302 4.350 0.001 0.000 0.194 276 E C 0.658 177.285 176.600 0.045 0.000 0.996 276 E CA 0.548 56.977 56.400 0.049 0.000 0.840 276 E CB -0.693 29.041 29.700 0.056 0.000 0.772 276 E HN 0.181 nan 8.360 nan 0.000 0.491 277 I N 2.729 123.332 120.570 0.055 0.000 2.471 277 I HA 0.014 4.185 4.170 0.001 0.000 0.286 277 I C 0.394 176.523 176.117 0.021 0.000 1.079 277 I CA -0.894 60.420 61.300 0.023 0.000 1.398 277 I CB 0.489 38.499 38.000 0.017 0.000 1.403 277 I HN -0.073 nan 8.210 nan 0.000 0.530 278 V N 4.181 124.099 119.914 0.007 0.000 2.389 278 V HA 0.506 4.627 4.120 0.001 0.000 0.264 278 V C 0.431 176.526 176.094 0.002 0.000 1.049 278 V CA -0.366 61.939 62.300 0.009 0.000 0.932 278 V CB 0.113 31.941 31.823 0.008 0.000 1.011 278 V HN 0.879 nan 8.190 nan 0.000 0.475 279 T N 2.594 117.154 114.554 0.009 0.000 2.855 279 T HA 0.688 5.039 4.350 0.001 0.000 0.281 279 T C -0.342 174.356 174.700 -0.003 0.000 1.007 279 T CA -0.680 61.423 62.100 0.005 0.000 1.009 279 T CB 1.785 70.664 68.868 0.018 0.000 0.983 279 T HN 0.947 nan 8.240 nan 0.000 0.455 280 V N 1.666 121.571 119.914 -0.016 0.000 2.532 280 V HA 0.459 4.580 4.120 0.001 0.000 0.295 280 V C -0.776 175.284 176.094 -0.058 0.000 1.041 280 V CA -0.696 61.587 62.300 -0.030 0.000 0.926 280 V CB 1.481 33.285 31.823 -0.031 0.000 0.992 280 V HN 1.049 nan 8.190 nan 0.000 0.457 281 D N 7.494 127.852 120.400 -0.070 0.000 2.373 281 D HA 0.428 5.069 4.640 0.001 0.000 0.227 281 D C -1.711 174.477 176.300 -0.186 0.000 1.091 281 D CA -2.034 51.890 54.000 -0.127 0.000 0.840 281 D CB 2.129 42.887 40.800 -0.070 0.000 1.060 281 D HN 0.424 nan 8.370 nan 0.000 0.502 282 P HA 0.088 nan 4.420 nan 0.000 0.237 282 P C 0.557 177.747 177.300 -0.184 0.000 1.178 282 P CA 0.365 63.267 63.100 -0.330 0.000 0.766 282 P CB 0.276 31.598 31.700 -0.632 0.000 0.876 283 G N -0.087 108.565 108.800 -0.246 0.000 2.370 283 G HA2 -0.272 3.689 3.960 0.001 0.000 0.268 283 G HA3 -0.272 3.689 3.960 0.001 0.000 0.268 283 G C 0.281 175.257 174.900 0.127 0.000 1.122 283 G CA -0.190 44.891 45.100 -0.031 0.000 0.963 283 G HN 0.080 nan 8.290 nan 0.000 0.500 284 Y N -0.159 120.248 120.300 0.180 0.000 2.145 284 Y HA 0.049 4.600 4.550 0.002 0.000 0.286 284 Y C 3.106 179.105 175.900 0.166 0.000 1.145 284 Y CA 2.063 60.294 58.100 0.218 0.000 1.148 284 Y CB -0.980 37.539 38.460 0.098 0.000 0.981 284 Y HN 0.541 nan 8.280 nan 0.000 0.507 285 A N 0.076 123.051 122.820 0.258 0.000 1.865 285 A HA -0.220 4.101 4.320 0.001 0.000 0.217 285 A C 2.266 179.911 177.584 0.103 0.000 1.191 285 A CA 1.982 54.111 52.037 0.153 0.000 0.623 285 A CB -0.635 18.430 19.000 0.108 0.000 0.826 285 A HN 0.339 nan 8.150 nan 0.000 0.444 286 E N -0.223 120.029 120.200 0.086 0.000 2.051 286 E HA -0.153 4.197 4.350 0.001 0.000 0.192 286 E C 2.387 179.001 176.600 0.023 0.000 0.991 286 E CA 1.289 57.714 56.400 0.041 0.000 0.799 286 E CB -0.552 29.165 29.700 0.028 0.000 0.748 286 E HN 0.526 nan 8.360 nan 0.000 0.449 287 A N 0.695 123.549 122.820 0.057 0.000 1.908 287 A HA -0.137 4.184 4.320 0.001 0.000 0.218 287 A C 2.463 180.030 177.584 -0.028 0.000 1.181 287 A CA 2.101 54.125 52.037 -0.022 0.000 0.627 287 A CB -1.087 17.902 19.000 -0.019 0.000 0.818 287 A HN 0.362 nan 8.150 nan 0.000 0.445 288 G N -0.703 108.122 108.800 0.042 0.000 2.446 288 G HA2 -0.247 3.714 3.960 0.001 0.000 0.217 288 G HA3 -0.247 3.714 3.960 0.001 0.000 0.217 288 G C 1.787 176.642 174.900 -0.076 0.000 1.168 288 G CA 0.952 46.056 45.100 0.008 0.000 0.771 288 G HN 0.555 nan 8.290 nan 0.000 0.551 289 R N -0.390 120.073 120.500 -0.062 0.000 2.081 289 R HA -0.048 4.293 4.340 0.001 0.000 0.235 289 R C 2.879 179.109 176.300 -0.118 0.000 1.131 289 R CA 1.289 57.329 56.100 -0.101 0.000 0.960 289 R CB -0.234 30.032 30.300 -0.057 0.000 0.856 289 R HN 0.316 nan 8.270 nan 0.000 0.436 290 Q N -0.075 119.672 119.800 -0.089 0.000 2.050 290 Q HA -0.119 4.222 4.340 0.001 0.000 0.202 290 Q C 2.107 178.046 176.000 -0.102 0.000 0.980 290 Q CA 1.838 57.588 55.803 -0.088 0.000 0.840 290 Q CB -0.221 28.468 28.738 -0.082 0.000 0.898 290 Q HN 0.343 nan 8.270 nan 0.000 0.424 291 A N 0.676 123.427 122.820 -0.115 0.000 1.968 291 A HA 0.048 4.368 4.320 0.001 0.000 0.217 291 A C 2.284 179.811 177.584 -0.095 0.000 1.169 291 A CA 1.424 53.401 52.037 -0.100 0.000 0.638 291 A CB -0.436 18.495 19.000 -0.116 0.000 0.812 291 A HN 0.348 nan 8.150 nan 0.000 0.446 292 A N -0.821 121.870 122.820 -0.214 0.000 1.902 292 A HA -0.161 4.160 4.320 0.001 0.000 0.217 292 A C 2.285 179.712 177.584 -0.261 0.000 1.181 292 A CA 1.700 53.455 52.037 -0.470 0.000 0.623 292 A CB -1.194 17.266 19.000 -0.900 0.000 0.818 292 A HN 0.577 nan 8.150 nan 0.000 0.443 293 C N -1.426 117.764 119.300 -0.184 0.000 2.466 293 C HA -0.043 4.418 4.460 0.001 0.000 0.278 293 C C 2.830 177.786 174.990 -0.056 0.000 1.288 293 C CA 1.287 60.243 59.018 -0.102 0.000 1.722 293 C CB -0.938 26.753 27.740 -0.081 0.000 2.017 293 C HN 0.758 nan 8.230 nan 0.000 0.488 294 Q N 0.975 120.743 119.800 -0.053 0.000 2.096 294 Q HA -0.138 4.203 4.340 0.001 0.000 0.204 294 Q C 2.042 178.038 176.000 -0.007 0.000 0.982 294 Q CA 1.616 57.402 55.803 -0.029 0.000 0.850 294 Q CB -0.710 28.008 28.738 -0.034 0.000 0.901 294 Q HN 0.676 nan 8.270 nan 0.000 0.422 295 L N -0.468 120.758 121.223 0.006 0.000 1.976 295 L HA -0.173 4.167 4.340 0.001 0.000 0.209 295 L C 1.995 178.871 176.870 0.009 0.000 1.071 295 L CA 1.294 56.155 54.840 0.035 0.000 0.746 295 L CB -0.389 41.730 42.059 0.101 0.000 0.890 295 L HN 0.338 nan 8.230 nan 0.000 0.432 296 I N 0.389 120.955 120.570 -0.006 0.000 2.264 296 I HA -0.254 3.917 4.170 0.001 0.000 0.248 296 I C 2.903 179.027 176.117 0.012 0.000 1.111 296 I CA 1.467 62.743 61.300 -0.039 0.000 1.382 296 I CB -1.841 36.145 38.000 -0.024 0.000 1.060 296 I HN 0.280 nan 8.210 nan 0.000 0.418 297 A N 1.396 124.222 122.820 0.009 0.000 1.883 297 A HA -0.244 4.077 4.320 0.001 0.000 0.217 297 A C 2.260 179.856 177.584 0.020 0.000 1.186 297 A CA 1.973 54.019 52.037 0.015 0.000 0.624 297 A CB -0.780 18.221 19.000 0.003 0.000 0.822 297 A HN 0.679 nan 8.150 nan 0.000 0.444 298 Q N 0.056 119.867 119.800 0.017 0.000 2.311 298 Q HA -0.005 4.336 4.340 0.001 0.000 0.203 298 Q C 1.600 177.619 176.000 0.032 0.000 0.954 298 Q CA 1.478 57.293 55.803 0.020 0.000 0.885 298 Q CB -0.691 28.056 28.738 0.015 0.000 0.963 298 Q HN 0.662 nan 8.270 nan 0.000 0.471 299 V N -0.688 119.250 119.914 0.041 0.000 3.041 299 V HA -0.023 4.098 4.120 0.001 0.000 0.260 299 V C 1.819 177.958 176.094 0.075 0.000 1.105 299 V CA 1.322 63.658 62.300 0.061 0.000 1.125 299 V CB -0.660 31.203 31.823 0.067 0.000 0.730 299 V HN 0.490 nan 8.190 nan 0.000 0.479 300 T N -3.395 111.202 114.554 0.071 0.000 3.145 300 T HA 0.479 4.830 4.350 0.001 0.000 0.255 300 T C 1.631 176.359 174.700 0.046 0.000 1.039 300 T CA 0.556 62.701 62.100 0.074 0.000 0.928 300 T CB 0.188 69.111 68.868 0.092 0.000 1.029 300 T HN 1.362 nan 8.240 nan 0.000 0.554 301 G N 2.387 111.208 108.800 0.033 0.000 2.196 301 G HA2 -0.378 3.583 3.960 0.001 0.000 0.268 301 G HA3 -0.378 3.583 3.960 0.001 0.000 0.268 301 G C 0.985 175.894 174.900 0.016 0.000 0.975 301 G CA 0.464 45.576 45.100 0.019 0.000 0.648 301 G HN 0.572 nan 8.290 nan 0.000 0.538 302 R N -0.050 120.463 120.500 0.021 0.000 2.339 302 R HA 0.403 4.744 4.340 0.001 0.000 0.199 302 R C 1.084 177.390 176.300 0.009 0.000 1.018 302 R CA 0.991 57.101 56.100 0.017 0.000 1.036 302 R CB 0.117 30.431 30.300 0.023 0.000 0.899 302 R HN 0.367 nan 8.270 nan 0.000 0.473 303 S N -0.505 115.199 115.700 0.006 0.000 2.636 303 S HA 0.207 4.678 4.470 0.001 0.000 0.266 303 S C -1.926 172.671 174.600 -0.005 0.000 1.147 303 S CA -1.027 57.173 58.200 -0.000 0.000 0.815 303 S CB 1.250 64.449 63.200 -0.001 0.000 1.119 303 S HN 0.273 nan 8.310 nan 0.000 0.470 304 E N 0.634 120.828 120.200 -0.011 0.000 2.392 304 E HA 0.675 5.026 4.350 0.001 0.000 0.269 304 E C -3.013 173.574 176.600 -0.021 0.000 0.924 304 E CA -2.452 53.937 56.400 -0.019 0.000 0.784 304 E CB 0.860 30.545 29.700 -0.025 0.000 1.292 304 E HN 0.263 nan 8.360 nan 0.000 0.447 305 P HA -0.138 nan 4.420 nan 0.000 0.263 305 P C -1.218 176.070 177.300 -0.021 0.000 1.162 305 P CA 0.737 63.820 63.100 -0.028 0.000 0.758 305 P CB 0.269 31.932 31.700 -0.061 0.000 0.773 306 Q N 1.730 121.523 119.800 -0.012 0.000 2.353 306 Q HA 0.305 4.646 4.340 0.001 0.000 0.275 306 Q C -1.461 174.531 176.000 -0.014 0.000 1.029 306 Q CA -0.725 55.069 55.803 -0.015 0.000 0.848 306 Q CB 1.419 30.146 28.738 -0.018 0.000 1.390 306 Q HN 0.191 nan 8.270 nan 0.000 0.401 307 Q N 2.723 122.514 119.800 -0.015 0.000 2.456 307 Q HA 0.462 4.803 4.340 0.001 0.000 0.234 307 Q C -0.916 175.065 176.000 -0.031 0.000 1.061 307 Q CA 0.223 56.015 55.803 -0.019 0.000 0.896 307 Q CB 0.760 29.493 28.738 -0.009 0.000 1.233 307 Q HN 0.465 nan 8.270 nan 0.000 0.506 308 I N 2.645 123.186 120.570 -0.048 0.000 2.428 308 I HA 0.420 4.591 4.170 0.001 0.000 0.296 308 I C -0.130 175.940 176.117 -0.078 0.000 0.985 308 I CA -0.677 60.588 61.300 -0.059 0.000 1.260 308 I CB 1.133 39.092 38.000 -0.069 0.000 1.389 308 I HN 0.415 nan 8.210 nan 0.000 0.484 309 I N 6.250 126.781 120.570 -0.065 0.000 2.439 309 I HA 0.303 4.473 4.170 0.001 0.000 0.285 309 I C -0.535 175.546 176.117 -0.060 0.000 1.021 309 I CA -0.762 60.497 61.300 -0.068 0.000 1.091 309 I CB 1.722 39.701 38.000 -0.034 0.000 1.242 309 I HN 0.281 nan 8.210 nan 0.000 0.439 310 I N 8.467 128.987 120.570 -0.084 0.000 2.396 310 I HA 0.216 4.387 4.170 0.001 0.000 0.289 310 I C -1.843 174.279 176.117 0.008 0.000 1.056 310 I CA -2.396 58.879 61.300 -0.042 0.000 1.365 310 I CB 0.139 38.109 38.000 -0.051 0.000 1.407 310 I HN 0.261 nan 8.210 nan 0.000 0.509 311 P HA 0.214 nan 4.420 nan 0.000 0.275 311 P C -0.651 176.659 177.300 0.016 0.000 1.227 311 P CA -0.450 62.658 63.100 0.014 0.000 0.781 311 P CB 1.218 32.921 31.700 0.006 0.000 0.906 312 A N 3.052 125.880 122.820 0.014 0.000 2.363 312 A HA 0.555 4.876 4.320 0.001 0.000 0.270 312 A C 0.528 178.107 177.584 -0.008 0.000 1.121 312 A CA -0.163 51.871 52.037 -0.005 0.000 0.800 312 A CB -0.191 18.804 19.000 -0.009 0.000 1.052 312 A HN 0.619 nan 8.150 nan 0.000 0.493 313 T N 1.088 115.632 114.554 -0.016 0.000 2.807 313 T HA 0.546 4.897 4.350 0.001 0.000 0.279 313 T C -0.226 174.467 174.700 -0.011 0.000 0.993 313 T CA -0.704 61.391 62.100 -0.008 0.000 0.970 313 T CB 0.987 69.853 68.868 -0.004 0.000 0.950 313 T HN 0.576 nan 8.240 nan 0.000 0.441 314 L N 2.842 124.063 121.223 -0.003 0.000 2.476 314 L HA 0.629 4.970 4.340 0.001 0.000 0.255 314 L C 0.767 177.640 176.870 0.004 0.000 1.218 314 L CA 1.376 56.216 54.840 -0.001 0.000 0.819 314 L CB 0.588 42.650 42.059 0.005 0.000 1.119 314 L HN 1.352 nan 8.230 nan 0.000 0.485 315 S N 0.000 115.704 115.700 0.007 0.000 2.498 315 S HA 0.000 4.471 4.470 0.001 0.000 0.327 315 S CA 0.000 58.208 58.200 0.013 0.000 1.107 315 S CB 0.000 63.210 63.200 0.016 0.000 0.593 315 S HN 0.000 nan 8.310 nan 0.000 0.517