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 3bbl_1_A DATA FIRST_RESID 62 DATA SEQUENCE LSFXIGYSWT QTEPGQVNHI LDQFLSSXVR EAGAVNYFVL PFPFSEDRSQ DATA SEQUENCE IDIYRDLIRS GNVDGFVLSS INYNDPRVQF LLKQKFPFVA FGRSNPDWDF DATA SEQUENCE AWVDIDGTAG TRQAVEYLIG RGHRRIAILA WPEDSRVGND RLQGYLEAXQ DATA SEQUENCE TAQLPIETGY ILRGEGTFEV GRAXTLHLLD LSPERRPTAI XTLNDTXAIG DATA SEQUENCE AXAAARERGL TIGTDLAIIG FDDAPXVQYL FPPLSSVRQP IAEAGRKCIE DATA SEQUENCE LLVAIVEGRE PEQKHILLQP SLIIRASEGH H 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 62 L HA 0.000 nan 4.340 nan 0.000 0.249 62 L C 0.000 176.650 176.870 -0.367 0.000 1.165 62 L CA 0.000 54.593 54.840 -0.411 0.000 0.813 62 L CB 0.000 41.532 42.059 -0.878 0.000 0.961 63 S N 0.585 116.146 115.700 -0.232 0.000 2.524 63 S HA 0.316 4.786 4.470 0.000 0.000 0.216 63 S C 0.526 175.155 174.600 0.050 0.000 0.987 63 S CA -0.137 58.036 58.200 -0.044 0.000 0.909 63 S CB 0.013 63.224 63.200 0.017 0.000 0.781 63 S HN 0.464 nan 8.310 nan 0.000 0.521 67 G N 4.175 113.145 108.800 0.282 0.000 2.390 67 G HA2 0.489 4.449 3.960 0.000 0.000 0.270 67 G HA3 0.489 4.449 3.960 0.000 0.000 0.270 67 G C -1.666 173.776 174.900 0.904 0.000 1.211 67 G CA 0.093 45.559 45.100 0.609 0.000 0.842 67 G HN 0.501 nan 8.290 nan 0.000 0.519 68 Y N 1.343 121.990 120.300 0.578 0.000 2.562 68 Y HA 0.638 5.188 4.550 0.000 0.000 0.345 68 Y C -0.259 175.540 175.900 -0.168 0.000 1.045 68 Y CA -1.243 57.071 58.100 0.358 0.000 1.028 68 Y CB 2.323 41.015 38.460 0.387 0.000 1.297 68 Y HN 0.897 nan 8.280 nan 0.000 0.463 69 S N 2.816 117.867 115.700 -1.082 0.000 2.550 69 S HA 0.786 5.256 4.470 0.000 0.000 0.270 69 S C -1.891 172.316 174.600 -0.655 0.000 1.145 69 S CA -0.787 56.802 58.200 -1.018 0.000 0.852 69 S CB 1.320 63.812 63.200 -1.181 0.000 1.119 69 S HN 0.942 nan 8.310 nan 0.000 0.465 70 W N 0.038 120.997 121.300 -0.568 0.000 2.936 70 W HA 0.737 5.397 4.660 0.000 0.000 0.338 70 W C -0.314 175.586 176.519 -1.032 0.000 1.121 70 W CA -0.891 56.080 57.345 -0.623 0.000 1.209 70 W CB 0.802 30.090 29.460 -0.285 0.000 1.420 70 W HN 0.700 nan 8.180 nan 0.000 0.516 71 T N 1.923 115.746 114.554 -1.219 0.000 2.900 71 T HA 0.002 4.352 4.350 0.000 0.000 0.307 71 T C 0.145 174.602 174.700 -0.405 0.000 1.065 71 T CA -0.113 61.242 62.100 -1.242 0.000 1.105 71 T CB 0.618 69.020 68.868 -0.776 0.000 0.979 71 T HN 0.652 nan 8.240 nan 0.000 0.544 72 Q N 2.792 122.439 119.800 -0.254 0.000 2.255 72 Q HA 0.062 4.402 4.340 0.000 0.000 0.280 72 Q C -0.413 175.558 176.000 -0.048 0.000 1.068 72 Q CA -0.030 55.725 55.803 -0.080 0.000 0.911 72 Q CB 0.304 29.017 28.738 -0.043 0.000 1.157 72 Q HN 0.665 nan 8.270 nan 0.000 0.380 73 T N 5.598 120.161 114.554 0.014 0.000 2.799 73 T HA 0.023 4.373 4.350 0.000 0.000 0.296 73 T C -0.344 174.340 174.700 -0.027 0.000 0.947 73 T CA -0.546 61.532 62.100 -0.037 0.000 1.141 73 T CB 0.304 69.156 68.868 -0.028 0.000 0.891 73 T HN 0.516 nan 8.240 nan 0.000 0.533 74 E N 4.529 124.691 120.200 -0.063 0.000 2.413 74 E HA 0.073 4.423 4.350 0.000 0.000 0.263 74 E C -2.419 174.180 176.600 -0.002 0.000 1.015 74 E CA -2.118 54.260 56.400 -0.037 0.000 0.916 74 E CB -0.249 29.416 29.700 -0.058 0.000 0.947 74 E HN 0.357 nan 8.360 nan 0.000 0.440 75 P HA 0.173 nan 4.420 nan 0.000 0.280 75 P C 0.444 177.763 177.300 0.031 0.000 1.300 75 P CA 0.027 63.150 63.100 0.038 0.000 0.785 75 P CB 0.560 32.277 31.700 0.029 0.000 0.874 76 G N 2.257 111.086 108.800 0.049 0.000 2.370 76 G HA2 -0.154 3.806 3.960 0.000 0.000 0.174 76 G HA3 -0.154 3.806 3.960 0.000 0.000 0.174 76 G C -0.034 174.897 174.900 0.052 0.000 1.002 76 G CA -0.542 44.581 45.100 0.040 0.000 0.730 76 G HN 0.572 nan 8.290 nan 0.000 0.497 77 Q N 0.654 120.482 119.800 0.047 0.000 2.274 77 Q HA 0.684 5.024 4.340 0.000 0.000 0.256 77 Q C 1.280 177.338 176.000 0.098 0.000 0.927 77 Q CA -0.170 55.644 55.803 0.018 0.000 0.939 77 Q CB 1.740 30.416 28.738 -0.103 0.000 1.201 77 Q HN 0.096 nan 8.270 nan 0.000 0.426 78 V N 3.443 123.420 119.914 0.105 0.000 2.626 78 V HA -0.107 4.013 4.120 0.000 0.000 0.252 78 V C 0.438 176.654 176.094 0.202 0.000 1.067 78 V CA 1.320 63.706 62.300 0.144 0.000 1.081 78 V CB -0.362 31.524 31.823 0.104 0.000 0.686 78 V HN 0.711 nan 8.190 nan 0.000 0.468 79 N N -0.185 118.587 118.700 0.120 0.000 2.443 79 N HA 0.250 4.990 4.740 0.000 0.000 0.295 79 N C -0.785 174.724 175.510 -0.001 0.000 1.076 79 N CA -0.268 52.855 53.050 0.123 0.000 0.919 79 N CB 0.614 39.144 38.487 0.071 0.000 1.176 79 N HN 0.346 nan 8.380 nan 0.000 0.487 80 H N 4.303 123.386 119.070 0.022 0.000 2.761 80 H HA 0.236 4.792 4.556 0.000 0.000 0.263 80 H C 0.411 175.743 175.328 0.007 0.000 1.292 80 H CA -0.160 55.893 56.048 0.008 0.000 1.540 80 H CB 0.812 30.576 29.762 0.003 0.000 1.569 80 H HN 0.584 nan 8.280 nan 0.000 0.510 81 I N -0.262 120.354 120.570 0.078 0.000 3.646 81 I HA -0.049 4.121 4.170 0.000 0.000 0.301 81 I C 1.637 177.799 176.117 0.075 0.000 1.276 81 I CA 0.121 61.471 61.300 0.083 0.000 1.254 81 I CB -0.026 38.029 38.000 0.092 0.000 1.020 81 I HN 0.239 nan 8.210 nan 0.000 0.473 82 L N 1.901 123.129 121.223 0.010 0.000 2.017 82 L HA -0.198 4.142 4.340 0.000 0.000 0.208 82 L C 1.993 178.822 176.870 -0.068 0.000 1.073 82 L CA 2.343 57.119 54.840 -0.106 0.000 0.745 82 L CB -0.715 41.151 42.059 -0.322 0.000 0.894 82 L HN 0.403 nan 8.230 nan 0.000 0.432 83 D N -1.312 119.069 120.400 -0.031 0.000 2.104 83 D HA -0.246 4.394 4.640 0.000 0.000 0.194 83 D C 2.101 178.400 176.300 -0.002 0.000 0.994 83 D CA 1.671 55.656 54.000 -0.024 0.000 0.830 83 D CB -0.042 40.757 40.800 -0.002 0.000 0.959 83 D HN 0.566 nan 8.370 nan 0.000 0.452 84 Q N -1.177 118.647 119.800 0.040 0.000 2.046 84 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 84 Q C 2.009 178.042 176.000 0.055 0.000 0.975 84 Q CA 1.037 56.869 55.803 0.048 0.000 0.836 84 Q CB -0.252 28.532 28.738 0.078 0.000 0.896 84 Q HN 0.343 nan 8.270 nan 0.000 0.428 85 F N 1.061 120.959 119.950 -0.087 0.000 2.060 85 F HA -0.205 4.322 4.527 -0.000 0.000 0.295 85 F C 1.994 177.677 175.800 -0.194 0.000 1.120 85 F CA 1.043 58.956 58.000 -0.146 0.000 1.205 85 F CB -0.377 38.559 39.000 -0.108 0.000 0.986 85 F HN 0.042 nan 8.300 nan 0.000 0.470 86 L N -0.360 120.784 121.223 -0.132 0.000 2.056 86 L HA -0.135 4.205 4.340 0.000 0.000 0.207 86 L C 2.422 179.183 176.870 -0.182 0.000 1.078 86 L CA 1.948 56.652 54.840 -0.226 0.000 0.749 86 L CB -1.189 40.776 42.059 -0.157 0.000 0.901 86 L HN 0.086 nan 8.230 nan 0.000 0.433 87 S N -0.834 114.795 115.700 -0.119 0.000 2.359 87 S HA -0.155 4.315 4.470 0.000 0.000 0.224 87 S C 1.326 175.854 174.600 -0.120 0.000 1.035 87 S CA 1.046 59.193 58.200 -0.088 0.000 1.018 87 S CB -0.495 62.672 63.200 -0.055 0.000 0.876 87 S HN 0.644 nan 8.310 nan 0.000 0.448 91 R N 0.582 121.025 120.500 -0.095 0.000 2.090 91 R HA -0.024 4.316 4.340 0.000 0.000 0.228 91 R C 1.992 178.234 176.300 -0.096 0.000 1.110 91 R CA 1.383 57.429 56.100 -0.089 0.000 0.973 91 R CB -0.010 30.245 30.300 -0.076 0.000 0.869 91 R HN 0.467 nan 8.270 nan 0.000 0.440 92 E N 0.824 120.959 120.200 -0.109 0.000 2.046 92 E HA -0.090 4.260 4.350 0.000 0.000 0.190 92 E C 2.014 178.560 176.600 -0.089 0.000 0.982 92 E CA 1.220 57.558 56.400 -0.103 0.000 0.800 92 E CB -0.169 29.454 29.700 -0.129 0.000 0.756 92 E HN 0.273 nan 8.360 nan 0.000 0.449 93 A N 1.103 123.869 122.820 -0.090 0.000 1.858 93 A HA -0.118 4.202 4.320 0.000 0.000 0.216 93 A C 2.510 180.062 177.584 -0.053 0.000 1.190 93 A CA 2.128 54.144 52.037 -0.036 0.000 0.617 93 A CB -1.264 17.736 19.000 0.000 0.000 0.827 93 A HN 0.345 nan 8.150 nan 0.000 0.443 94 G N -0.419 108.289 108.800 -0.152 0.000 2.469 94 G HA2 -0.089 3.871 3.960 0.000 0.000 0.219 94 G HA3 -0.089 3.871 3.960 0.000 0.000 0.219 94 G C 1.718 176.527 174.900 -0.151 0.000 1.150 94 G CA 1.671 46.627 45.100 -0.240 0.000 0.763 94 G HN 0.919 nan 8.290 nan 0.000 0.561 95 A N 0.149 122.912 122.820 -0.095 0.000 2.019 95 A HA 0.104 4.424 4.320 0.000 0.000 0.219 95 A C 2.197 179.758 177.584 -0.038 0.000 1.164 95 A CA 2.043 54.041 52.037 -0.066 0.000 0.644 95 A CB -0.400 18.567 19.000 -0.055 0.000 0.805 95 A HN 1.026 nan 8.150 nan 0.000 0.449 96 V N -4.506 115.410 119.914 0.003 0.000 3.043 96 V HA 0.287 4.407 4.120 0.000 0.000 0.357 96 V C 0.069 176.247 176.094 0.139 0.000 1.372 96 V CA -0.098 62.252 62.300 0.082 0.000 1.214 96 V CB -1.162 30.736 31.823 0.125 0.000 1.224 96 V HN 0.503 nan 8.190 nan 0.000 0.507 97 N N -0.312 118.364 118.700 -0.039 0.000 2.747 97 N HA -0.202 4.538 4.740 0.000 0.000 0.249 97 N C -0.697 174.688 175.510 -0.208 0.000 1.107 97 N CA 1.197 54.121 53.050 -0.210 0.000 0.707 97 N CB -1.441 36.827 38.487 -0.364 0.000 1.054 97 N HN 0.747 nan 8.380 nan 0.000 0.555 98 Y N -0.638 119.583 120.300 -0.133 0.000 2.528 98 Y HA 0.654 5.204 4.550 -0.000 0.000 0.335 98 Y C 0.388 176.190 175.900 -0.165 0.000 1.093 98 Y CA -0.573 57.551 58.100 0.039 0.000 1.134 98 Y CB 1.027 39.554 38.460 0.112 0.000 1.253 98 Y HN -0.097 nan 8.280 nan 0.000 0.478 99 F N 0.162 120.263 119.950 0.252 0.000 2.561 99 F HA 0.622 5.149 4.527 0.000 0.000 0.321 99 F C -0.671 175.245 175.800 0.193 0.000 1.065 99 F CA -1.182 56.919 58.000 0.169 0.000 0.934 99 F CB 1.507 40.582 39.000 0.126 0.000 1.215 99 F HN -0.026 nan 8.300 nan 0.000 0.471 100 V N 3.608 123.730 119.914 0.348 0.000 2.439 100 V HA 0.330 4.450 4.120 0.000 0.000 0.282 100 V C -0.752 175.543 176.094 0.336 0.000 1.039 100 V CA -0.613 61.867 62.300 0.300 0.000 0.913 100 V CB 1.522 33.475 31.823 0.217 0.000 0.983 100 V HN 0.488 nan 8.190 nan 0.000 0.460 101 L N 9.274 130.707 121.223 0.349 0.000 2.301 101 L HA 0.615 4.955 4.340 0.000 0.000 0.278 101 L C -2.536 174.573 176.870 0.399 0.000 1.022 101 L CA -1.712 53.324 54.840 0.326 0.000 0.854 101 L CB 1.423 43.645 42.059 0.271 0.000 1.226 101 L HN 0.400 nan 8.230 nan 0.000 0.429 102 P HA 0.346 nan 4.420 nan 0.000 0.275 102 P C -1.446 175.968 177.300 0.190 0.000 1.227 102 P CA 0.107 63.367 63.100 0.267 0.000 0.781 102 P CB 0.582 32.486 31.700 0.340 0.000 0.906 103 F N 0.561 120.501 119.950 -0.016 0.000 2.599 103 F HA 0.758 5.285 4.527 0.000 0.000 0.311 103 F C -3.006 172.676 175.800 -0.197 0.000 1.076 103 F CA -3.554 54.395 58.000 -0.085 0.000 0.937 103 F CB -0.157 38.800 39.000 -0.071 0.000 1.282 103 F HN 0.088 nan 8.300 nan 0.000 0.460 104 P HA 0.044 nan 4.420 nan 0.000 0.262 104 P C -0.946 176.300 177.300 -0.090 0.000 1.182 104 P CA 0.367 63.400 63.100 -0.112 0.000 0.761 104 P CB 0.195 31.873 31.700 -0.036 0.000 0.795 105 F N 2.600 122.334 119.950 -0.361 0.000 2.399 105 F HA 0.302 4.829 4.527 0.000 0.000 0.342 105 F C 0.707 176.427 175.800 -0.133 0.000 1.106 105 F CA 0.067 57.896 58.000 -0.284 0.000 1.196 105 F CB 0.891 39.666 39.000 -0.375 0.000 1.163 105 F HN 0.112 nan 8.300 nan 0.000 0.547 106 S N 4.713 120.057 115.700 -0.594 0.000 2.423 106 S HA 0.193 4.663 4.470 0.000 0.000 0.317 106 S C 0.854 175.240 174.600 -0.356 0.000 1.065 106 S CA -0.723 57.274 58.200 -0.339 0.000 1.111 106 S CB 0.322 63.354 63.200 -0.280 0.000 0.968 106 S HN 0.726 nan 8.310 nan 0.000 0.474 107 E N 2.634 122.829 120.200 -0.008 0.000 2.219 107 E HA -0.146 4.204 4.350 0.000 0.000 0.198 107 E C 0.337 176.943 176.600 0.011 0.000 0.998 107 E CA 0.912 57.389 56.400 0.128 0.000 0.818 107 E CB -0.157 29.605 29.700 0.103 0.000 0.741 107 E HN 0.751 nan 8.360 nan 0.000 0.477 108 D N 0.235 120.595 120.400 -0.066 0.000 2.468 108 D HA 0.066 4.706 4.640 0.000 0.000 0.218 108 D C 0.711 176.931 176.300 -0.133 0.000 1.155 108 D CA -0.126 53.829 54.000 -0.075 0.000 0.924 108 D CB 0.182 40.940 40.800 -0.071 0.000 1.029 108 D HN -0.153 nan 8.370 nan 0.000 0.515 109 R N 1.374 121.799 120.500 -0.126 0.000 2.211 109 R HA -0.151 4.189 4.340 0.000 0.000 0.240 109 R C 2.035 178.238 176.300 -0.162 0.000 1.144 109 R CA 1.362 57.359 56.100 -0.171 0.000 0.992 109 R CB -0.152 30.091 30.300 -0.095 0.000 0.869 109 R HN 0.498 nan 8.270 nan 0.000 0.462 110 S N 0.482 116.107 115.700 -0.125 0.000 2.402 110 S HA -0.150 4.320 4.470 0.000 0.000 0.229 110 S C 0.948 175.449 174.600 -0.165 0.000 1.021 110 S CA 0.503 58.628 58.200 -0.125 0.000 0.974 110 S CB -0.027 63.120 63.200 -0.088 0.000 0.800 110 S HN 0.297 nan 8.310 nan 0.000 0.484 111 Q N 1.721 121.426 119.800 -0.159 0.000 2.359 111 Q HA 0.284 4.624 4.340 0.000 0.000 0.249 111 Q C 0.640 176.522 176.000 -0.197 0.000 1.181 111 Q CA -0.061 55.641 55.803 -0.168 0.000 0.897 111 Q CB 0.051 28.707 28.738 -0.137 0.000 1.424 111 Q HN 0.781 nan 8.270 nan 0.000 0.478 112 I N -1.523 118.878 120.570 -0.281 0.000 3.904 112 I HA 0.118 4.288 4.170 0.000 0.000 0.333 112 I C 0.202 176.117 176.117 -0.337 0.000 1.361 112 I CA -0.224 60.867 61.300 -0.348 0.000 1.116 112 I CB 0.232 37.769 38.000 -0.771 0.000 1.028 112 I HN 0.264 nan 8.210 nan 0.000 0.398 113 D N 2.238 122.487 120.400 -0.253 0.000 2.126 113 D HA -0.243 4.397 4.640 0.000 0.000 0.190 113 D C 1.972 178.160 176.300 -0.187 0.000 1.001 113 D CA 1.676 55.552 54.000 -0.207 0.000 0.841 113 D CB -0.048 40.661 40.800 -0.151 0.000 0.949 113 D HN 0.489 nan 8.370 nan 0.000 0.446 114 I N -0.265 120.184 120.570 -0.202 0.000 2.264 114 I HA -0.299 3.871 4.170 0.000 0.000 0.248 114 I C 1.676 177.537 176.117 -0.427 0.000 1.111 114 I CA 1.442 62.562 61.300 -0.300 0.000 1.382 114 I CB -0.344 37.456 38.000 -0.333 0.000 1.060 114 I HN 0.077 nan 8.210 nan 0.000 0.418 115 Y N 0.239 120.291 120.300 -0.414 0.000 2.200 115 Y HA -0.145 4.405 4.550 -0.000 0.000 0.290 115 Y C 2.815 178.645 175.900 -0.117 0.000 1.137 115 Y CA 1.850 59.709 58.100 -0.402 0.000 1.163 115 Y CB -0.568 37.641 38.460 -0.418 0.000 0.988 115 Y HN 0.086 nan 8.280 nan 0.000 0.518 116 R N 0.529 121.045 120.500 0.027 0.000 2.091 116 R HA -0.196 4.144 4.340 0.000 0.000 0.238 116 R C 1.364 177.666 176.300 0.002 0.000 1.136 116 R CA 2.237 58.388 56.100 0.085 0.000 0.959 116 R CB -0.294 29.979 30.300 -0.044 0.000 0.856 116 R HN 0.332 nan 8.270 nan 0.000 0.437 117 D N 0.338 120.699 120.400 -0.065 0.000 2.097 117 D HA -0.144 4.496 4.640 0.000 0.000 0.197 117 D C 1.917 178.176 176.300 -0.069 0.000 0.984 117 D CA 1.073 55.031 54.000 -0.071 0.000 0.826 117 D CB -0.175 40.566 40.800 -0.097 0.000 0.973 117 D HN 0.210 nan 8.370 nan 0.000 0.460 118 L N 0.303 121.472 121.223 -0.090 0.000 2.131 118 L HA -0.106 4.234 4.340 0.000 0.000 0.210 118 L C 2.271 179.101 176.870 -0.068 0.000 1.092 118 L CA 0.604 55.406 54.840 -0.063 0.000 0.759 118 L CB -0.286 41.742 42.059 -0.052 0.000 0.903 118 L HN 0.099 nan 8.230 nan 0.000 0.435 119 I N 0.055 120.560 120.570 -0.109 0.000 2.163 119 I HA -0.250 3.920 4.170 0.000 0.000 0.240 119 I C 2.643 178.682 176.117 -0.131 0.000 1.081 119 I CA 1.229 62.339 61.300 -0.315 0.000 1.353 119 I CB -0.332 37.373 38.000 -0.491 0.000 1.054 119 I HN 0.337 nan 8.210 nan 0.000 0.407 120 R N 0.895 121.355 120.500 -0.067 0.000 2.276 120 R HA -0.002 4.338 4.340 0.000 0.000 0.203 120 R C 1.935 178.228 176.300 -0.012 0.000 1.017 120 R CA 1.256 57.342 56.100 -0.022 0.000 1.010 120 R CB -0.676 29.619 30.300 -0.009 0.000 0.900 120 R HN 0.393 nan 8.270 nan 0.000 0.469 121 S N 0.214 115.901 115.700 -0.021 0.000 2.527 121 S HA 0.100 4.570 4.470 0.000 0.000 0.222 121 S C 1.550 176.151 174.600 0.001 0.000 0.985 121 S CA 0.352 58.545 58.200 -0.012 0.000 0.921 121 S CB -0.037 63.151 63.200 -0.020 0.000 0.772 121 S HN 0.586 nan 8.310 nan 0.000 0.529 122 G N 1.884 110.689 108.800 0.009 0.000 2.166 122 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 122 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 122 G C 0.630 175.549 174.900 0.031 0.000 0.986 122 G CA 0.473 45.594 45.100 0.034 0.000 0.683 122 G HN 0.555 nan 8.290 nan 0.000 0.527 123 N N -0.616 118.094 118.700 0.016 0.000 2.459 123 N HA 0.171 4.911 4.740 0.000 0.000 0.181 123 N C 0.994 176.525 175.510 0.035 0.000 1.046 123 N CA 1.498 54.560 53.050 0.021 0.000 0.904 123 N CB 0.257 38.751 38.487 0.012 0.000 0.964 123 N HN 1.214 nan 8.380 nan 0.000 0.444 124 V N -3.569 116.363 119.914 0.029 0.000 3.049 124 V HA 0.474 4.594 4.120 0.000 0.000 0.309 124 V C -0.413 175.754 176.094 0.121 0.000 1.148 124 V CA -0.841 61.476 62.300 0.028 0.000 0.990 124 V CB 2.487 34.229 31.823 -0.136 0.000 1.039 124 V HN -0.240 nan 8.190 nan 0.000 0.430 125 D N 1.590 122.034 120.400 0.073 0.000 2.389 125 D HA 0.440 5.080 4.640 0.000 0.000 0.206 125 D C 0.719 176.884 176.300 -0.225 0.000 1.055 125 D CA 1.384 55.375 54.000 -0.014 0.000 0.856 125 D CB 1.472 42.258 40.800 -0.024 0.000 0.957 125 D HN 1.128 nan 8.370 nan 0.000 0.509 126 G N -0.339 108.408 108.800 -0.087 0.000 2.506 126 G HA2 0.469 4.429 3.960 0.000 0.000 0.292 126 G HA3 0.469 4.429 3.960 0.000 0.000 0.292 126 G C -1.874 173.013 174.900 -0.022 0.000 1.425 126 G CA -0.832 44.238 45.100 -0.050 0.000 0.788 126 G HN -0.067 nan 8.290 nan 0.000 0.490 127 F N -0.918 119.329 119.950 0.494 0.000 2.593 127 F HA 0.744 5.271 4.527 -0.000 0.000 0.320 127 F C 0.061 176.185 175.800 0.540 0.000 1.060 127 F CA -0.957 57.378 58.000 0.559 0.000 0.940 127 F CB 2.720 42.114 39.000 0.657 0.000 1.268 127 F HN 0.315 nan 8.300 nan 0.000 0.475 128 V N 3.454 123.858 119.914 0.817 0.000 2.540 128 V HA 0.539 4.659 4.120 0.000 0.000 0.302 128 V C -0.599 176.003 176.094 0.847 0.000 1.035 128 V CA -0.750 61.976 62.300 0.709 0.000 0.873 128 V CB 1.894 34.032 31.823 0.525 0.000 0.992 128 V HN 0.502 nan 8.190 nan 0.000 0.428 129 L N 4.296 125.951 121.223 0.720 0.000 2.346 129 L HA 0.848 5.188 4.340 0.000 0.000 0.274 129 L C 0.092 177.316 176.870 0.590 0.000 1.007 129 L CA -0.295 54.907 54.840 0.603 0.000 0.818 129 L CB 2.205 44.490 42.059 0.377 0.000 1.284 129 L HN 0.777 nan 8.230 nan 0.000 0.424 130 S N -0.641 115.364 115.700 0.508 0.000 2.667 130 S HA 0.629 5.099 4.470 0.000 0.000 0.292 130 S C -0.131 174.576 174.600 0.179 0.000 1.126 130 S CA -0.719 57.687 58.200 0.342 0.000 0.881 130 S CB 1.790 65.236 63.200 0.411 0.000 1.132 130 S HN 0.577 nan 8.310 nan 0.000 0.492 131 S N 0.427 116.137 115.700 0.018 0.000 3.797 131 S HA -0.089 4.381 4.470 0.000 0.000 0.374 131 S C -0.086 174.529 174.600 0.026 0.000 0.970 131 S CA 0.100 58.291 58.200 -0.014 0.000 1.177 131 S CB -1.693 61.509 63.200 0.002 0.000 0.891 131 S HN 0.641 nan 8.310 nan 0.000 0.491 132 I N 2.263 122.823 120.570 -0.017 0.000 2.396 132 I HA 0.261 4.431 4.170 0.000 0.000 0.289 132 I C 0.967 177.043 176.117 -0.067 0.000 1.056 132 I CA -0.062 61.235 61.300 -0.005 0.000 1.365 132 I CB 0.067 38.076 38.000 0.015 0.000 1.407 132 I HN 0.258 nan 8.210 nan 0.000 0.509 133 N N 5.101 123.781 118.700 -0.033 0.000 2.530 133 N HA 0.344 5.084 4.740 0.000 0.000 0.283 133 N C -0.533 174.960 175.510 -0.028 0.000 1.238 133 N CA -0.532 52.473 53.050 -0.075 0.000 0.971 133 N CB 0.675 39.162 38.487 -0.001 0.000 1.195 133 N HN 0.284 nan 8.380 nan 0.000 0.583 134 Y N 0.843 121.167 120.300 0.040 0.000 2.480 134 Y HA -0.021 4.529 4.550 -0.000 0.000 0.338 134 Y C 0.867 176.781 175.900 0.023 0.000 1.220 134 Y CA -0.040 58.080 58.100 0.034 0.000 1.430 134 Y CB 0.201 38.651 38.460 -0.017 0.000 1.311 134 Y HN 0.454 nan 8.280 nan 0.000 0.575 135 N N 1.756 120.547 118.700 0.152 0.000 2.686 135 N HA -0.293 4.447 4.740 0.000 0.000 0.261 135 N C -0.916 174.719 175.510 0.209 0.000 1.001 135 N CA 0.828 53.854 53.050 -0.040 0.000 0.764 135 N CB -0.945 37.451 38.487 -0.151 0.000 0.898 135 N HN 0.685 nan 8.380 nan 0.000 0.544 136 D N 1.078 121.699 120.400 0.368 0.000 2.401 136 D HA 0.028 4.668 4.640 0.000 0.000 0.254 136 D C -0.787 175.587 176.300 0.123 0.000 1.192 136 D CA -1.310 52.789 54.000 0.165 0.000 0.885 136 D CB 1.136 41.979 40.800 0.071 0.000 1.147 136 D HN 0.170 nan 8.370 nan 0.000 0.478 137 P HA -0.165 nan 4.420 nan 0.000 0.216 137 P C 1.120 178.346 177.300 -0.124 0.000 1.150 137 P CA 0.979 64.069 63.100 -0.017 0.000 0.837 137 P CB 0.354 32.016 31.700 -0.064 0.000 0.786 138 R N -0.302 120.048 120.500 -0.250 0.000 2.096 138 R HA -0.043 4.297 4.340 0.000 0.000 0.235 138 R C 2.422 178.408 176.300 -0.523 0.000 1.127 138 R CA 1.119 56.926 56.100 -0.488 0.000 0.968 138 R CB -1.054 28.883 30.300 -0.605 0.000 0.861 138 R HN 0.102 nan 8.270 nan 0.000 0.440 139 V N 0.941 120.563 119.914 -0.485 0.000 2.427 139 V HA -0.241 3.879 4.120 0.000 0.000 0.248 139 V C 2.411 178.153 176.094 -0.587 0.000 1.051 139 V CA 1.644 63.495 62.300 -0.749 0.000 1.048 139 V CB -0.503 30.824 31.823 -0.826 0.000 0.666 139 V HN 0.352 nan 8.190 nan 0.000 0.456 140 Q N -0.814 118.834 119.800 -0.254 0.000 2.020 140 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 140 Q C 2.184 178.168 176.000 -0.027 0.000 0.982 140 Q CA 2.275 58.076 55.803 -0.004 0.000 0.838 140 Q CB -0.221 28.670 28.738 0.254 0.000 0.899 140 Q HN 0.609 nan 8.270 nan 0.000 0.423 141 F N 1.043 120.870 119.950 -0.204 0.000 2.026 141 F HA -0.239 4.288 4.527 -0.000 0.000 0.296 141 F C 1.800 177.491 175.800 -0.182 0.000 1.133 141 F CA 1.611 59.495 58.000 -0.193 0.000 1.188 141 F CB -0.530 38.307 39.000 -0.271 0.000 0.968 141 F HN 0.049 nan 8.300 nan 0.000 0.476 142 L N -0.160 120.774 121.223 -0.481 0.000 2.187 142 L HA -0.253 4.087 4.340 0.000 0.000 0.213 142 L C 2.541 179.330 176.870 -0.135 0.000 1.100 142 L CA 1.014 55.592 54.840 -0.436 0.000 0.765 142 L CB -0.801 40.914 42.059 -0.574 0.000 0.904 142 L HN 0.298 nan 8.230 nan 0.000 0.437 143 L N -0.396 120.758 121.223 -0.115 0.000 2.056 143 L HA -0.196 4.144 4.340 0.000 0.000 0.207 143 L C 2.643 179.515 176.870 0.002 0.000 1.078 143 L CA 1.354 56.230 54.840 0.059 0.000 0.749 143 L CB -0.316 41.732 42.059 -0.017 0.000 0.901 143 L HN 0.208 nan 8.230 nan 0.000 0.433 144 K N -0.468 119.889 120.400 -0.071 0.000 2.057 144 K HA -0.164 4.156 4.320 0.000 0.000 0.207 144 K C 1.922 178.467 176.600 -0.093 0.000 1.049 144 K CA 0.981 57.235 56.287 -0.055 0.000 0.931 144 K CB -0.074 32.400 32.500 -0.044 0.000 0.714 144 K HN 0.250 nan 8.250 nan 0.000 0.440 145 Q N 0.873 120.537 119.800 -0.227 0.000 2.515 145 Q HA -0.034 4.306 4.340 0.000 0.000 0.212 145 Q C -0.030 175.977 176.000 0.012 0.000 0.970 145 Q CA 0.550 56.246 55.803 -0.179 0.000 0.941 145 Q CB 0.172 28.661 28.738 -0.415 0.000 0.998 145 Q HN 0.082 nan 8.270 nan 0.000 0.518 146 K N -0.414 120.014 120.400 0.046 0.000 3.016 146 K HA -0.195 4.125 4.320 0.000 0.000 0.262 146 K C -0.563 176.134 176.600 0.162 0.000 1.043 146 K CA 0.323 56.667 56.287 0.095 0.000 0.761 146 K CB -2.040 30.495 32.500 0.059 0.000 1.230 146 K HN 0.172 nan 8.250 nan 0.000 0.485 147 F N 0.636 120.629 119.950 0.071 0.000 2.394 147 F HA 0.367 4.894 4.527 0.000 0.000 0.340 147 F C -1.775 174.185 175.800 0.267 0.000 1.105 147 F CA -2.625 55.459 58.000 0.139 0.000 1.124 147 F CB 0.886 39.977 39.000 0.153 0.000 1.145 147 F HN -0.171 nan 8.300 nan 0.000 0.505 148 P HA 0.148 nan 4.420 nan 0.000 0.264 148 P C -1.409 176.048 177.300 0.263 0.000 1.193 148 P CA 0.567 63.590 63.100 -0.130 0.000 0.763 148 P CB 0.098 31.592 31.700 -0.343 0.000 0.810 149 F N 0.842 120.877 119.950 0.142 0.000 2.725 149 F HA 0.633 5.160 4.527 0.000 0.000 0.309 149 F C -2.243 173.705 175.800 0.247 0.000 1.132 149 F CA -1.203 56.963 58.000 0.277 0.000 0.957 149 F CB 0.728 39.950 39.000 0.370 0.000 1.286 149 F HN 0.034 nan 8.300 nan 0.000 0.440 150 V N 2.425 122.595 119.914 0.427 0.000 2.638 150 V HA 0.852 4.972 4.120 0.000 0.000 0.306 150 V C -0.289 176.170 176.094 0.608 0.000 1.052 150 V CA -0.486 62.020 62.300 0.343 0.000 0.885 150 V CB 1.524 33.494 31.823 0.245 0.000 0.999 150 V HN 1.235 nan 8.190 nan 0.000 0.424 151 A N 4.511 127.741 122.820 0.683 0.000 2.301 151 A HA 0.703 5.023 4.320 0.000 0.000 0.312 151 A C -0.672 177.308 177.584 0.660 0.000 1.182 151 A CA -0.390 52.052 52.037 0.675 0.000 0.826 151 A CB 0.464 19.878 19.000 0.689 0.000 1.134 151 A HN 0.924 nan 8.150 nan 0.000 0.501 152 F N 3.483 123.663 119.950 0.384 0.000 2.451 152 F HA 0.509 5.035 4.527 -0.000 0.000 0.356 152 F C 0.703 176.602 175.800 0.165 0.000 1.178 152 F CA 0.738 58.907 58.000 0.281 0.000 1.210 152 F CB -0.102 39.014 39.000 0.193 0.000 1.504 152 F HN 0.982 nan 8.300 nan 0.000 0.598 153 G N 4.562 113.469 108.800 0.178 0.000 2.653 153 G HA2 -0.050 3.910 3.960 0.000 0.000 0.656 153 G HA3 -0.050 3.910 3.960 0.000 0.000 0.656 153 G C -1.301 173.528 174.900 -0.119 0.000 1.419 153 G CA -1.295 43.729 45.100 -0.127 0.000 0.862 153 G HN 0.729 nan 8.290 nan 0.000 0.639 154 R N -0.008 120.249 120.500 -0.406 0.000 2.738 154 R HA 0.755 5.095 4.340 0.000 0.000 0.275 154 R C 0.489 176.744 176.300 -0.075 0.000 1.121 154 R CA 0.259 56.062 56.100 -0.495 0.000 1.207 154 R CB 1.040 30.865 30.300 -0.792 0.000 1.141 154 R HN 0.799 nan 8.270 nan 0.000 0.571 155 S N 0.735 116.535 115.700 0.166 0.000 2.616 155 S HA 0.241 4.711 4.470 0.000 0.000 0.276 155 S C -1.845 173.074 174.600 0.533 0.000 1.159 155 S CA -0.749 57.644 58.200 0.322 0.000 1.000 155 S CB 0.247 63.709 63.200 0.437 0.000 1.117 155 S HN 0.757 nan 8.310 nan 0.000 0.464 156 N N 4.235 123.196 118.700 0.434 0.000 3.107 156 N HA -0.103 4.637 4.740 0.000 0.000 0.284 156 N C -2.319 173.363 175.510 0.288 0.000 1.807 156 N CA 0.715 53.961 53.050 0.325 0.000 1.776 156 N CB -0.171 38.399 38.487 0.138 0.000 0.810 156 N HN 0.432 nan 8.380 nan 0.000 0.519 157 P HA -0.257 nan 4.420 nan 0.000 0.211 157 P C 0.314 177.725 177.300 0.185 0.000 0.906 157 P CA 2.212 65.397 63.100 0.141 0.000 1.017 157 P CB -0.010 31.747 31.700 0.094 0.000 0.717 158 D N -3.067 117.440 120.400 0.177 0.000 2.504 158 D HA -0.014 4.626 4.640 0.000 0.000 0.243 158 D C -0.455 176.049 176.300 0.341 0.000 1.203 158 D CA -0.323 53.805 54.000 0.214 0.000 0.847 158 D CB -1.101 39.790 40.800 0.152 0.000 0.973 158 D HN 0.115 nan 8.370 nan 0.000 0.490 159 W N 1.661 123.072 121.300 0.184 0.000 2.338 159 W HA 0.387 5.047 4.660 -0.000 0.000 0.307 159 W C -0.552 176.151 176.519 0.306 0.000 1.167 159 W CA -1.554 55.959 57.345 0.279 0.000 1.208 159 W CB 0.896 30.582 29.460 0.377 0.000 1.228 159 W HN -0.043 nan 8.180 nan 0.000 0.499 160 D N 4.844 125.504 120.400 0.433 0.000 2.193 160 D HA 0.600 5.240 4.640 0.000 0.000 0.244 160 D C -0.891 175.614 176.300 0.342 0.000 1.064 160 D CA 0.104 54.270 54.000 0.277 0.000 0.845 160 D CB 0.524 41.456 40.800 0.219 0.000 1.148 160 D HN 0.113 nan 8.370 nan 0.000 0.464 161 F N 0.681 120.765 119.950 0.223 0.000 3.032 161 F HA 0.567 5.094 4.527 0.000 0.000 0.331 161 F C -1.674 174.202 175.800 0.126 0.000 1.125 161 F CA -1.590 56.454 58.000 0.074 0.000 0.873 161 F CB 0.206 39.238 39.000 0.053 0.000 1.374 161 F HN 0.327 nan 8.300 nan 0.000 0.452 162 A N 1.994 124.868 122.820 0.091 0.000 2.409 162 A HA 0.666 4.986 4.320 0.000 0.000 0.262 162 A C -0.872 176.874 177.584 0.271 0.000 1.113 162 A CA 0.087 52.125 52.037 0.003 0.000 0.790 162 A CB -0.046 18.880 19.000 -0.122 0.000 1.046 162 A HN 1.291 nan 8.150 nan 0.000 0.496 163 W N 0.433 121.812 121.300 0.133 0.000 3.146 163 W HA 0.599 5.259 4.660 -0.000 0.000 0.319 163 W C -2.400 174.213 176.519 0.157 0.000 1.258 163 W CA -0.881 56.571 57.345 0.178 0.000 1.189 163 W CB 0.932 30.465 29.460 0.122 0.000 1.412 163 W HN 0.457 nan 8.180 nan 0.000 0.567 164 V N 2.125 122.471 119.914 0.720 0.000 2.588 164 V HA 0.486 4.606 4.120 0.000 0.000 0.304 164 V C -1.007 175.532 176.094 0.742 0.000 1.042 164 V CA -0.003 62.662 62.300 0.608 0.000 0.877 164 V CB 1.636 33.679 31.823 0.367 0.000 0.996 164 V HN 0.573 nan 8.190 nan 0.000 0.425 165 D N 2.261 123.042 120.400 0.635 0.000 2.599 165 D HA 0.489 5.129 4.640 0.000 0.000 0.252 165 D C -1.429 175.070 176.300 0.333 0.000 1.232 165 D CA -0.453 53.790 54.000 0.404 0.000 0.819 165 D CB 2.218 43.038 40.800 0.033 0.000 1.401 165 D HN 0.224 nan 8.370 nan 0.000 0.429 166 I N 1.558 122.268 120.570 0.233 0.000 2.385 166 I HA 0.185 4.355 4.170 0.000 0.000 0.294 166 I C 0.413 176.604 176.117 0.124 0.000 0.988 166 I CA -0.493 60.927 61.300 0.199 0.000 1.265 166 I CB 1.111 39.237 38.000 0.210 0.000 1.388 166 I HN 0.337 nan 8.210 nan 0.000 0.480 167 D N 5.080 125.557 120.400 0.129 0.000 2.498 167 D HA 0.113 4.753 4.640 0.000 0.000 0.229 167 D C 1.391 177.757 176.300 0.111 0.000 1.188 167 D CA 0.074 54.133 54.000 0.098 0.000 1.028 167 D CB 0.605 41.465 40.800 0.100 0.000 1.087 167 D HN 0.773 nan 8.370 nan 0.000 0.510 168 G N 2.295 111.143 108.800 0.079 0.000 2.446 168 G HA2 -0.317 3.643 3.960 0.000 0.000 0.217 168 G HA3 -0.317 3.643 3.960 0.000 0.000 0.217 168 G C 1.526 176.476 174.900 0.085 0.000 1.168 168 G CA 1.164 46.318 45.100 0.089 0.000 0.771 168 G HN 0.467 nan 8.290 nan 0.000 0.551 169 T N 1.777 116.351 114.554 0.032 0.000 2.665 169 T HA -0.133 4.217 4.350 0.000 0.000 0.268 169 T C 2.783 177.526 174.700 0.072 0.000 1.035 169 T CA 1.920 64.043 62.100 0.038 0.000 1.151 169 T CB -0.502 68.383 68.868 0.027 0.000 0.862 169 T HN 0.413 nan 8.240 nan 0.000 0.438 170 A N 1.186 124.053 122.820 0.078 0.000 1.972 170 A HA 0.113 4.433 4.320 0.000 0.000 0.219 170 A C 2.582 180.217 177.584 0.085 0.000 1.169 170 A CA 1.882 53.963 52.037 0.073 0.000 0.635 170 A CB -1.305 17.736 19.000 0.067 0.000 0.810 170 A HN 0.532 nan 8.150 nan 0.000 0.446 171 G N -0.234 108.646 108.800 0.133 0.000 2.433 171 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 171 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 171 G C 1.786 176.779 174.900 0.154 0.000 1.186 171 G CA 2.119 47.299 45.100 0.132 0.000 0.779 171 G HN 0.662 nan 8.290 nan 0.000 0.543 172 T N -0.839 113.861 114.554 0.242 0.000 2.821 172 T HA -0.061 4.289 4.350 0.000 0.000 0.267 172 T C 2.237 177.012 174.700 0.124 0.000 1.046 172 T CA 1.293 63.505 62.100 0.186 0.000 1.139 172 T CB -0.215 68.739 68.868 0.142 0.000 0.871 172 T HN 0.334 nan 8.240 nan 0.000 0.454 173 R N 0.966 121.524 120.500 0.097 0.000 2.083 173 R HA -0.150 4.190 4.340 0.000 0.000 0.237 173 R C 2.762 179.101 176.300 0.065 0.000 1.137 173 R CA 1.796 57.936 56.100 0.067 0.000 0.951 173 R CB -0.397 29.933 30.300 0.051 0.000 0.851 173 R HN 0.575 nan 8.270 nan 0.000 0.434 174 Q N -0.439 119.398 119.800 0.062 0.000 2.084 174 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 174 Q C 1.973 178.021 176.000 0.079 0.000 0.978 174 Q CA 1.737 57.576 55.803 0.059 0.000 0.844 174 Q CB -0.121 28.636 28.738 0.030 0.000 0.898 174 Q HN 0.508 nan 8.270 nan 0.000 0.426 175 A N -0.201 122.657 122.820 0.062 0.000 1.877 175 A HA -0.157 4.163 4.320 0.000 0.000 0.216 175 A C 2.190 179.851 177.584 0.128 0.000 1.186 175 A CA 1.659 53.737 52.037 0.068 0.000 0.620 175 A CB -0.802 18.221 19.000 0.038 0.000 0.822 175 A HN 0.302 nan 8.150 nan 0.000 0.443 176 V N 0.209 120.190 119.914 0.112 0.000 2.343 176 V HA -0.271 3.849 4.120 0.000 0.000 0.247 176 V C 2.362 178.504 176.094 0.081 0.000 1.051 176 V CA 2.245 64.604 62.300 0.098 0.000 1.036 176 V CB -0.971 30.896 31.823 0.072 0.000 0.654 176 V HN 0.638 nan 8.190 nan 0.000 0.451 177 E N -0.817 119.430 120.200 0.078 0.000 2.118 177 E HA -0.273 4.077 4.350 0.000 0.000 0.195 177 E C 2.096 178.743 176.600 0.078 0.000 0.992 177 E CA 1.773 58.209 56.400 0.062 0.000 0.804 177 E CB -0.288 29.448 29.700 0.061 0.000 0.741 177 E HN 0.755 nan 8.360 nan 0.000 0.458 178 Y N 1.405 121.718 120.300 0.022 0.000 2.145 178 Y HA -0.210 4.340 4.550 0.000 0.000 0.286 178 Y C 1.960 177.895 175.900 0.058 0.000 1.145 178 Y CA 1.417 59.534 58.100 0.030 0.000 1.148 178 Y CB -0.159 38.308 38.460 0.011 0.000 0.981 178 Y HN -0.061 nan 8.280 nan 0.000 0.507 179 L N -0.364 120.934 121.223 0.125 0.000 2.046 179 L HA -0.252 4.088 4.340 0.000 0.000 0.208 179 L C 2.417 179.343 176.870 0.093 0.000 1.077 179 L CA 1.546 56.454 54.840 0.114 0.000 0.747 179 L CB -0.595 41.503 42.059 0.064 0.000 0.896 179 L HN 0.273 nan 8.230 nan 0.000 0.432 180 I N -0.112 120.485 120.570 0.044 0.000 2.361 180 I HA -0.210 3.960 4.170 0.000 0.000 0.251 180 I C 2.498 178.591 176.117 -0.039 0.000 1.133 180 I CA 1.355 62.668 61.300 0.021 0.000 1.413 180 I CB -0.766 37.238 38.000 0.006 0.000 1.073 180 I HN 0.296 nan 8.210 nan 0.000 0.424 181 G N 0.526 109.267 108.800 -0.098 0.000 2.509 181 G HA2 -0.165 3.795 3.960 0.000 0.000 0.218 181 G HA3 -0.165 3.795 3.960 0.000 0.000 0.218 181 G C 1.636 176.424 174.900 -0.186 0.000 1.124 181 G CA 0.209 45.222 45.100 -0.144 0.000 0.776 181 G HN 0.176 nan 8.290 nan 0.000 0.547 182 R N -0.287 120.091 120.500 -0.203 0.000 2.280 182 R HA 0.204 4.545 4.340 0.000 0.000 0.195 182 R C 1.771 177.961 176.300 -0.184 0.000 0.935 182 R CA 0.388 56.374 56.100 -0.190 0.000 1.033 182 R CB -0.175 30.037 30.300 -0.146 0.000 0.964 182 R HN 0.421 nan 8.270 nan 0.000 0.489 183 G N 0.358 109.074 108.800 -0.140 0.000 2.184 183 G HA2 -0.207 3.753 3.960 0.000 0.000 0.206 183 G HA3 -0.207 3.753 3.960 0.000 0.000 0.206 183 G C -0.114 174.703 174.900 -0.138 0.000 0.995 183 G CA -0.411 44.607 45.100 -0.137 0.000 0.651 183 G HN 0.342 nan 8.290 nan 0.000 0.511 184 H N 0.518 119.568 119.070 -0.033 0.000 2.928 184 H HA 0.324 4.880 4.556 0.000 0.000 0.338 184 H C 1.470 176.800 175.328 0.003 0.000 1.047 184 H CA 0.718 56.760 56.048 -0.010 0.000 1.435 184 H CB 0.755 30.515 29.762 -0.004 0.000 1.428 184 H HN 0.397 nan 8.280 nan 0.000 0.590 185 R N 1.958 122.542 120.500 0.140 0.000 2.435 185 R HA 0.152 4.492 4.340 0.000 0.000 0.221 185 R C 0.217 176.605 176.300 0.147 0.000 0.885 185 R CA -0.018 56.144 56.100 0.104 0.000 1.018 185 R CB 0.994 31.331 30.300 0.062 0.000 1.259 185 R HN 0.335 nan 8.270 nan 0.000 0.597 186 R N 1.702 122.309 120.500 0.179 0.000 2.346 186 R HA 0.406 4.746 4.340 0.000 0.000 0.309 186 R C -0.824 175.536 176.300 0.100 0.000 1.119 186 R CA -0.118 56.134 56.100 0.253 0.000 1.112 186 R CB 0.815 31.270 30.300 0.259 0.000 1.132 186 R HN -0.018 nan 8.270 nan 0.000 0.538 187 I N 1.837 122.485 120.570 0.131 0.000 2.362 187 I HA 0.450 4.620 4.170 0.000 0.000 0.289 187 I C 0.183 176.336 176.117 0.061 0.000 0.994 187 I CA -0.693 60.633 61.300 0.043 0.000 1.158 187 I CB 1.896 39.971 38.000 0.125 0.000 1.315 187 I HN 0.449 nan 8.210 nan 0.000 0.451 188 A N 7.106 129.810 122.820 -0.194 0.000 2.288 188 A HA 0.901 5.221 4.320 0.000 0.000 0.328 188 A C -0.856 176.595 177.584 -0.221 0.000 1.123 188 A CA -0.647 51.252 52.037 -0.231 0.000 0.861 188 A CB 1.663 20.379 19.000 -0.473 0.000 1.272 188 A HN 0.753 nan 8.150 nan 0.000 0.490 189 I N 0.059 120.436 120.570 -0.321 0.000 2.656 189 I HA 0.414 4.584 4.170 0.000 0.000 0.292 189 I C -1.614 174.342 176.117 -0.268 0.000 1.144 189 I CA -0.889 60.169 61.300 -0.404 0.000 1.038 189 I CB 1.606 39.100 38.000 -0.842 0.000 1.244 189 I HN 0.538 nan 8.210 nan 0.000 0.420 190 L N 7.791 128.887 121.223 -0.212 0.000 2.270 190 L HA 0.613 4.953 4.340 0.000 0.000 0.286 190 L C 0.299 177.058 176.870 -0.184 0.000 1.059 190 L CA -0.206 54.551 54.840 -0.139 0.000 0.839 190 L CB 0.791 42.796 42.059 -0.089 0.000 1.221 190 L HN 0.665 nan 8.230 nan 0.000 0.431 191 A N 3.445 126.167 122.820 -0.163 0.000 2.352 191 A HA 0.814 5.134 4.320 0.000 0.000 0.299 191 A C -1.084 176.522 177.584 0.037 0.000 1.160 191 A CA -0.508 51.399 52.037 -0.217 0.000 0.933 191 A CB 0.952 19.832 19.000 -0.200 0.000 1.387 191 A HN 0.548 nan 8.150 nan 0.000 0.487 192 W N -1.137 120.106 121.300 -0.094 0.000 2.594 192 W HA 0.559 5.219 4.660 0.000 0.000 0.365 192 W C -2.450 174.036 176.519 -0.055 0.000 1.196 192 W CA -2.500 54.800 57.345 -0.076 0.000 1.258 192 W CB -0.828 28.579 29.460 -0.088 0.000 1.405 192 W HN 0.340 nan 8.180 nan 0.000 0.640 193 P HA -0.011 nan 4.420 nan 0.000 0.270 193 P C 0.668 178.033 177.300 0.107 0.000 1.227 193 P CA 0.372 63.530 63.100 0.097 0.000 0.788 193 P CB 0.700 32.427 31.700 0.044 0.000 0.926 194 E N 0.833 121.075 120.200 0.071 0.000 2.268 194 E HA -0.176 4.174 4.350 0.000 0.000 0.195 194 E C 0.729 177.395 176.600 0.110 0.000 0.995 194 E CA 1.114 57.558 56.400 0.072 0.000 0.836 194 E CB -0.323 29.397 29.700 0.032 0.000 0.763 194 E HN 0.589 nan 8.360 nan 0.000 0.491 195 D N 0.433 120.898 120.400 0.108 0.000 2.336 195 D HA -0.050 4.590 4.640 0.000 0.000 0.229 195 D C 0.228 176.667 176.300 0.232 0.000 1.061 195 D CA 0.067 54.164 54.000 0.162 0.000 0.875 195 D CB 0.146 41.000 40.800 0.090 0.000 0.904 195 D HN -0.142 nan 8.370 nan 0.000 0.525 196 S N 0.404 116.217 115.700 0.189 0.000 2.410 196 S HA 0.188 4.658 4.470 0.000 0.000 0.304 196 S C 1.071 175.718 174.600 0.078 0.000 1.095 196 S CA -0.839 57.434 58.200 0.121 0.000 1.089 196 S CB 1.065 64.380 63.200 0.191 0.000 0.968 196 S HN 0.108 nan 8.310 nan 0.000 0.480 197 R N 3.927 124.279 120.500 -0.247 0.000 2.073 197 R HA -0.071 4.269 4.340 0.000 0.000 0.234 197 R C 1.564 177.754 176.300 -0.183 0.000 1.134 197 R CA 2.060 57.855 56.100 -0.508 0.000 0.952 197 R CB -0.986 28.715 30.300 -0.999 0.000 0.850 197 R HN 0.651 nan 8.270 nan 0.000 0.433 198 V N 0.418 120.257 119.914 -0.126 0.000 2.343 198 V HA -0.159 3.961 4.120 0.000 0.000 0.247 198 V C 2.541 178.574 176.094 -0.102 0.000 1.051 198 V CA 1.938 64.184 62.300 -0.091 0.000 1.036 198 V CB -1.144 30.680 31.823 0.001 0.000 0.654 198 V HN 0.586 nan 8.190 nan 0.000 0.451 199 G N 0.526 109.366 108.800 0.065 0.000 2.440 199 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 199 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 199 G C 1.417 176.251 174.900 -0.109 0.000 1.154 199 G CA 1.000 46.072 45.100 -0.047 0.000 0.767 199 G HN 0.536 nan 8.290 nan 0.000 0.552 200 N N 1.079 119.776 118.700 -0.005 0.000 2.188 200 N HA -0.057 4.683 4.740 0.000 0.000 0.184 200 N C 1.754 177.245 175.510 -0.032 0.000 1.018 200 N CA 1.330 54.387 53.050 0.011 0.000 0.858 200 N CB -0.399 38.150 38.487 0.104 0.000 0.989 200 N HN 0.377 nan 8.380 nan 0.000 0.426 201 D N 0.581 120.942 120.400 -0.065 0.000 2.084 201 D HA -0.040 4.600 4.640 0.000 0.000 0.194 201 D C 2.099 178.336 176.300 -0.106 0.000 0.990 201 D CA 1.049 55.004 54.000 -0.075 0.000 0.826 201 D CB 0.084 40.823 40.800 -0.101 0.000 0.971 201 D HN 0.202 nan 8.370 nan 0.000 0.453 202 R N -0.157 120.213 120.500 -0.217 0.000 2.096 202 R HA -0.070 4.270 4.340 0.000 0.000 0.235 202 R C 2.133 178.330 176.300 -0.171 0.000 1.127 202 R CA 0.525 56.456 56.100 -0.282 0.000 0.968 202 R CB -0.348 29.579 30.300 -0.623 0.000 0.861 202 R HN 0.173 nan 8.270 nan 0.000 0.440 203 L N 1.232 122.356 121.223 -0.164 0.000 2.093 203 L HA -0.161 4.179 4.340 0.000 0.000 0.208 203 L C 2.293 179.191 176.870 0.047 0.000 1.085 203 L CA 1.769 56.563 54.840 -0.077 0.000 0.755 203 L CB -0.534 41.475 42.059 -0.082 0.000 0.904 203 L HN 0.039 nan 8.230 nan 0.000 0.435 204 Q N -0.060 119.752 119.800 0.019 0.000 2.096 204 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 204 Q C 2.150 178.183 176.000 0.056 0.000 0.982 204 Q CA 2.072 57.900 55.803 0.041 0.000 0.850 204 Q CB -1.022 27.729 28.738 0.021 0.000 0.901 204 Q HN 0.529 nan 8.270 nan 0.000 0.422 205 G N -0.787 108.045 108.800 0.054 0.000 2.442 205 G HA2 -0.315 3.645 3.960 0.000 0.000 0.219 205 G HA3 -0.315 3.645 3.960 0.000 0.000 0.219 205 G C 1.336 176.289 174.900 0.089 0.000 1.141 205 G CA 0.935 46.074 45.100 0.065 0.000 0.763 205 G HN 0.534 nan 8.290 nan 0.000 0.554 206 Y N 1.237 121.530 120.300 -0.012 0.000 2.114 206 Y HA -0.055 4.495 4.550 0.000 0.000 0.284 206 Y C 2.590 178.492 175.900 0.004 0.000 1.143 206 Y CA 1.493 59.590 58.100 -0.006 0.000 1.135 206 Y CB -0.357 38.088 38.460 -0.024 0.000 0.980 206 Y HN 0.105 nan 8.280 nan 0.000 0.499 207 L N 0.163 121.413 121.223 0.045 0.000 2.042 207 L HA -0.249 4.091 4.340 0.000 0.000 0.210 207 L C 2.449 179.263 176.870 -0.094 0.000 1.076 207 L CA 1.979 56.787 54.840 -0.053 0.000 0.749 207 L CB -0.694 41.401 42.059 0.060 0.000 0.893 207 L HN 0.307 nan 8.230 nan 0.000 0.432 208 E N 0.218 120.393 120.200 -0.041 0.000 2.051 208 E HA -0.104 4.246 4.350 0.000 0.000 0.192 208 E C 1.266 177.831 176.600 -0.058 0.000 0.991 208 E CA 0.706 57.086 56.400 -0.034 0.000 0.799 208 E CB -0.055 29.643 29.700 -0.003 0.000 0.748 208 E HN 0.504 nan 8.360 nan 0.000 0.449 212 T N 0.595 115.123 114.554 -0.043 0.000 2.788 212 T HA -0.012 4.338 4.350 0.000 0.000 0.268 212 T C 1.403 176.087 174.700 -0.027 0.000 1.044 212 T CA 1.646 63.729 62.100 -0.028 0.000 1.139 212 T CB -0.368 68.487 68.868 -0.022 0.000 0.867 212 T HN 0.456 nan 8.240 nan 0.000 0.454 213 A N 0.327 123.125 122.820 -0.036 0.000 2.238 213 A HA 0.234 4.554 4.320 0.000 0.000 0.208 213 A C 1.085 178.654 177.584 -0.026 0.000 1.177 213 A CA 0.586 52.606 52.037 -0.028 0.000 0.804 213 A CB -0.350 18.632 19.000 -0.030 0.000 0.823 213 A HN 0.389 nan 8.150 nan 0.000 0.482 214 Q N -1.235 118.546 119.800 -0.031 0.000 2.463 214 Q HA -0.153 4.187 4.340 0.000 0.000 0.299 214 Q C -0.986 175.000 176.000 -0.024 0.000 1.353 214 Q CA 0.583 56.370 55.803 -0.026 0.000 0.828 214 Q CB -2.429 26.298 28.738 -0.018 0.000 1.157 214 Q HN 0.623 nan 8.270 nan 0.000 0.436 215 L N 0.700 121.903 121.223 -0.033 0.000 2.334 215 L HA 0.681 5.021 4.340 0.000 0.000 0.272 215 L C -1.587 175.269 176.870 -0.023 0.000 1.020 215 L CA -2.416 52.412 54.840 -0.020 0.000 0.812 215 L CB 1.068 43.118 42.059 -0.016 0.000 1.264 215 L HN 0.124 nan 8.230 nan 0.000 0.439 216 P HA 0.116 nan 4.420 nan 0.000 0.265 216 P C -0.784 176.513 177.300 -0.004 0.000 1.193 216 P CA 0.274 63.363 63.100 -0.019 0.000 0.765 216 P CB 0.371 32.051 31.700 -0.034 0.000 0.823 217 I N 2.878 123.445 120.570 -0.005 0.000 2.442 217 I HA 0.149 4.319 4.170 0.000 0.000 0.279 217 I C 0.449 176.585 176.117 0.031 0.000 1.081 217 I CA -0.346 60.979 61.300 0.042 0.000 1.197 217 I CB 0.368 38.384 38.000 0.027 0.000 1.394 217 I HN 0.247 nan 8.210 nan 0.000 0.488 218 E N 3.240 123.440 120.200 0.001 0.000 2.259 218 E HA 0.064 4.414 4.350 0.000 0.000 0.281 218 E C 1.262 177.865 176.600 0.006 0.000 1.037 218 E CA -0.114 56.226 56.400 -0.101 0.000 0.854 218 E CB 1.275 30.709 29.700 -0.445 0.000 1.051 218 E HN 0.596 nan 8.360 nan 0.000 0.409 219 T N -0.042 114.512 114.554 -0.001 0.000 2.881 219 T HA -0.115 4.235 4.350 0.000 0.000 0.270 219 T C 1.765 176.500 174.700 0.059 0.000 1.068 219 T CA 0.906 63.027 62.100 0.034 0.000 1.131 219 T CB -0.146 68.732 68.868 0.017 0.000 0.871 219 T HN 0.545 nan 8.240 nan 0.000 0.479 220 G N -0.767 108.054 108.800 0.035 0.000 2.534 220 G HA2 0.002 3.962 3.960 0.000 0.000 0.217 220 G HA3 0.002 3.962 3.960 0.000 0.000 0.217 220 G C 1.073 176.146 174.900 0.287 0.000 1.128 220 G CA 0.002 45.169 45.100 0.111 0.000 0.784 220 G HN 0.673 nan 8.290 nan 0.000 0.542 221 Y N -0.325 120.005 120.300 0.051 0.000 2.457 221 Y HA 0.405 4.955 4.550 0.000 0.000 0.263 221 Y C 0.480 176.373 175.900 -0.012 0.000 1.164 221 Y CA -0.542 57.581 58.100 0.039 0.000 1.274 221 Y CB 0.717 39.223 38.460 0.077 0.000 1.097 221 Y HN 0.020 nan 8.280 nan 0.000 0.523 222 I N 2.377 123.030 120.570 0.138 0.000 2.428 222 I HA 0.213 4.383 4.170 0.000 0.000 0.279 222 I C -1.048 175.072 176.117 0.006 0.000 1.040 222 I CA -0.260 61.046 61.300 0.010 0.000 1.171 222 I CB 0.983 38.998 38.000 0.024 0.000 1.312 222 I HN -0.050 nan 8.210 nan 0.000 0.470 223 L N 6.521 127.730 121.223 -0.023 0.000 2.287 223 L HA 0.571 4.911 4.340 0.000 0.000 0.287 223 L C -0.017 176.840 176.870 -0.022 0.000 1.022 223 L CA -0.660 54.171 54.840 -0.015 0.000 0.814 223 L CB 1.243 43.297 42.059 -0.009 0.000 1.217 223 L HN 0.518 nan 8.230 nan 0.000 0.420 224 R N 1.973 122.471 120.500 -0.004 0.000 2.407 224 R HA 0.843 5.183 4.340 0.000 0.000 0.303 224 R C 0.024 176.347 176.300 0.037 0.000 0.981 224 R CA -0.520 55.597 56.100 0.028 0.000 0.905 224 R CB 2.058 32.377 30.300 0.030 0.000 1.099 224 R HN 0.854 nan 8.270 nan 0.000 0.459 225 G N 0.966 109.818 108.800 0.086 0.000 2.342 225 G HA2 0.093 4.053 3.960 0.000 0.000 0.297 225 G HA3 0.093 4.053 3.960 0.000 0.000 0.297 225 G C -1.452 173.481 174.900 0.055 0.000 1.313 225 G CA -0.834 44.295 45.100 0.048 0.000 0.830 225 G HN 0.323 nan 8.290 nan 0.000 0.506 226 E N 0.069 120.254 120.200 -0.026 0.000 2.392 226 E HA 0.328 4.678 4.350 0.000 0.000 0.264 226 E C 1.014 177.577 176.600 -0.061 0.000 1.024 226 E CA 0.222 56.553 56.400 -0.115 0.000 0.903 226 E CB 1.107 30.746 29.700 -0.102 0.000 0.963 226 E HN 0.760 nan 8.360 nan 0.000 0.432 227 G N 2.707 111.392 108.800 -0.192 0.000 3.180 227 G HA2 0.085 4.045 3.960 0.000 0.000 0.252 227 G HA3 0.085 4.045 3.960 0.000 0.000 0.252 227 G C 0.351 175.277 174.900 0.042 0.000 0.871 227 G CA 0.015 45.148 45.100 0.054 0.000 1.979 227 G HN 0.423 nan 8.290 nan 0.000 0.624 228 T N -2.893 111.688 114.554 0.044 0.000 2.949 228 T HA 0.464 4.814 4.350 0.000 0.000 0.287 228 T C 0.986 175.754 174.700 0.113 0.000 1.034 228 T CA -0.925 61.221 62.100 0.075 0.000 1.018 228 T CB 1.497 70.399 68.868 0.056 0.000 1.135 228 T HN 0.061 nan 8.240 nan 0.000 0.532 229 F N 1.527 121.490 119.950 0.021 0.000 2.102 229 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 229 F C 2.131 177.943 175.800 0.020 0.000 1.105 229 F CA 1.726 59.740 58.000 0.024 0.000 1.239 229 F CB -0.454 38.560 39.000 0.024 0.000 0.991 229 F HN 0.660 nan 8.300 nan 0.000 0.474 230 E N 0.408 120.669 120.200 0.101 0.000 2.058 230 E HA -0.180 4.170 4.350 0.000 0.000 0.194 230 E C 2.341 178.882 176.600 -0.098 0.000 0.997 230 E CA 1.737 58.133 56.400 -0.006 0.000 0.801 230 E CB -0.935 28.823 29.700 0.096 0.000 0.746 230 E HN 0.346 nan 8.360 nan 0.000 0.450 231 V N 0.388 120.271 119.914 -0.052 0.000 2.358 231 V HA -0.145 3.975 4.120 0.000 0.000 0.246 231 V C 2.227 178.270 176.094 -0.084 0.000 1.047 231 V CA 1.915 64.185 62.300 -0.050 0.000 1.035 231 V CB -1.056 30.759 31.823 -0.014 0.000 0.658 231 V HN 0.436 nan 8.190 nan 0.000 0.452 232 G N -0.234 108.501 108.800 -0.109 0.000 2.440 232 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 232 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 232 G C 1.717 176.500 174.900 -0.196 0.000 1.154 232 G CA 1.074 46.097 45.100 -0.128 0.000 0.767 232 G HN 0.449 nan 8.290 nan 0.000 0.552 233 R N 0.863 121.159 120.500 -0.340 0.000 2.062 233 R HA 0.211 4.551 4.340 0.000 0.000 0.231 233 R C 1.943 178.147 176.300 -0.161 0.000 1.136 233 R CA 0.904 56.807 56.100 -0.328 0.000 0.948 233 R CB -0.508 29.470 30.300 -0.537 0.000 0.845 233 R HN 0.324 nan 8.270 nan 0.000 0.430 237 L N 1.161 122.380 121.223 -0.005 0.000 2.083 237 L HA -0.076 4.264 4.340 0.000 0.000 0.209 237 L C 2.449 179.341 176.870 0.036 0.000 1.083 237 L CA 1.992 56.836 54.840 0.006 0.000 0.752 237 L CB -0.437 41.624 42.059 0.005 0.000 0.899 237 L HN 0.416 nan 8.230 nan 0.000 0.433 238 H N 0.276 119.331 119.070 -0.024 0.000 2.353 238 H HA -0.158 4.398 4.556 0.000 0.000 0.300 238 H C 2.139 177.468 175.328 0.002 0.000 1.090 238 H CA 1.697 57.740 56.048 -0.008 0.000 1.327 238 H CB -0.004 29.754 29.762 -0.006 0.000 1.383 238 H HN 0.171 nan 8.280 nan 0.000 0.508 239 L N -0.227 120.974 121.223 -0.038 0.000 2.109 239 L HA -0.104 4.236 4.340 0.000 0.000 0.207 239 L C 2.210 179.028 176.870 -0.087 0.000 1.086 239 L CA 0.731 55.519 54.840 -0.086 0.000 0.760 239 L CB -0.219 41.808 42.059 -0.053 0.000 0.910 239 L HN 0.332 nan 8.230 nan 0.000 0.437 240 L N -0.660 120.526 121.223 -0.062 0.000 2.465 240 L HA -0.127 4.213 4.340 0.000 0.000 0.224 240 L C 1.586 178.428 176.870 -0.048 0.000 1.145 240 L CA 0.369 55.182 54.840 -0.046 0.000 0.834 240 L CB -0.481 41.560 42.059 -0.031 0.000 0.944 240 L HN 0.246 nan 8.230 nan 0.000 0.451 241 D N 0.313 120.668 120.400 -0.076 0.000 2.312 241 D HA 0.040 4.680 4.640 0.000 0.000 0.211 241 D C 0.983 177.240 176.300 -0.072 0.000 0.964 241 D CA 0.558 54.516 54.000 -0.071 0.000 0.877 241 D CB 0.141 40.884 40.800 -0.095 0.000 0.924 241 D HN 0.235 nan 8.370 nan 0.000 0.515 242 L N 1.041 122.217 121.223 -0.079 0.000 2.452 242 L HA 0.072 4.412 4.340 0.000 0.000 0.267 242 L C 1.283 178.143 176.870 -0.016 0.000 1.188 242 L CA -0.478 54.336 54.840 -0.043 0.000 0.821 242 L CB 0.805 42.856 42.059 -0.013 0.000 1.102 242 L HN -0.068 nan 8.230 nan 0.000 0.470 243 S N 1.578 117.275 115.700 -0.004 0.000 2.596 243 S HA 0.150 4.620 4.470 0.000 0.000 0.260 243 S C -1.851 172.756 174.600 0.012 0.000 1.336 243 S CA -0.969 57.233 58.200 0.003 0.000 0.993 243 S CB 0.580 63.783 63.200 0.005 0.000 0.923 243 S HN 0.434 nan 8.310 nan 0.000 0.567 244 P HA -0.078 nan 4.420 nan 0.000 0.218 244 P C 0.997 178.313 177.300 0.026 0.000 1.148 244 P CA 1.337 64.447 63.100 0.017 0.000 0.822 244 P CB -0.036 31.671 31.700 0.013 0.000 0.784 245 E N -0.909 119.306 120.200 0.024 0.000 2.072 245 E HA -0.107 4.243 4.350 0.000 0.000 0.191 245 E C 1.985 178.613 176.600 0.048 0.000 0.985 245 E CA 1.002 57.419 56.400 0.029 0.000 0.801 245 E CB -0.296 29.415 29.700 0.019 0.000 0.750 245 E HN 0.145 nan 8.360 nan 0.000 0.452 246 R N 0.405 120.937 120.500 0.052 0.000 2.290 246 R HA 0.157 4.497 4.340 0.000 0.000 0.197 246 R C 0.660 177.052 176.300 0.153 0.000 0.913 246 R CA -0.128 56.024 56.100 0.087 0.000 1.040 246 R CB 0.139 30.471 30.300 0.053 0.000 0.992 246 R HN 0.051 nan 8.270 nan 0.000 0.500 247 R N 3.068 123.623 120.500 0.092 0.000 2.537 247 R HA 0.097 4.437 4.340 0.000 0.000 0.280 247 R C -2.214 174.112 176.300 0.044 0.000 1.058 247 R CA -1.191 54.944 56.100 0.059 0.000 1.057 247 R CB 0.517 30.826 30.300 0.014 0.000 0.973 247 R HN -0.129 nan 8.270 nan 0.000 0.438 248 P HA 0.028 nan 4.420 nan 0.000 0.274 248 P C -0.050 177.203 177.300 -0.079 0.000 1.231 248 P CA -0.110 62.867 63.100 -0.204 0.000 0.790 248 P CB 1.276 32.621 31.700 -0.591 0.000 0.951 249 T N -1.659 112.896 114.554 0.001 0.000 3.044 249 T HA 0.457 4.807 4.350 0.000 0.000 0.250 249 T C 0.595 175.281 174.700 -0.024 0.000 1.081 249 T CA -0.012 62.141 62.100 0.088 0.000 1.040 249 T CB 0.035 69.063 68.868 0.267 0.000 0.962 249 T HN 0.598 nan 8.240 nan 0.000 0.506 250 A N 0.398 123.110 122.820 -0.179 0.000 2.520 250 A HA 0.803 5.123 4.320 0.000 0.000 0.298 250 A C -1.074 176.381 177.584 -0.215 0.000 1.051 250 A CA -0.959 50.882 52.037 -0.328 0.000 0.690 250 A CB 1.340 19.916 19.000 -0.706 0.000 1.281 250 A HN 0.367 nan 8.150 nan 0.000 0.402 254 L N 1.483 122.534 121.223 -0.287 0.000 2.554 254 L HA 0.288 4.628 4.340 0.000 0.000 0.226 254 L C 1.060 177.763 176.870 -0.279 0.000 1.137 254 L CA 0.552 55.041 54.840 -0.586 0.000 0.863 254 L CB -0.857 40.335 42.059 -1.444 0.000 0.985 254 L HN 0.849 nan 8.230 nan 0.000 0.451 255 N N -3.327 115.405 118.700 0.053 0.000 2.961 255 N HA 0.065 4.805 4.740 0.000 0.000 0.245 255 N C -0.664 174.934 175.510 0.147 0.000 1.404 255 N CA -0.674 52.495 53.050 0.199 0.000 0.880 255 N CB 1.145 39.834 38.487 0.337 0.000 1.461 255 N HN -0.297 nan 8.380 nan 0.000 0.510 256 D N 0.440 120.919 120.400 0.132 0.000 2.219 256 D HA -0.039 4.601 4.640 0.000 0.000 0.205 256 D C 0.537 176.901 176.300 0.106 0.000 0.970 256 D CA 1.317 55.370 54.000 0.088 0.000 0.851 256 D CB -0.278 40.558 40.800 0.060 0.000 0.943 256 D HN 0.528 nan 8.370 nan 0.000 0.488 260 I N 1.139 121.770 120.570 0.101 0.000 2.315 260 I HA -0.122 4.048 4.170 0.000 0.000 0.248 260 I C 2.601 178.832 176.117 0.190 0.000 1.117 260 I CA 1.573 62.986 61.300 0.188 0.000 1.404 260 I CB -0.289 37.878 38.000 0.278 0.000 1.071 260 I HN 0.433 nan 8.210 nan 0.000 0.419 261 G N 0.794 109.576 108.800 -0.030 0.000 2.422 261 G HA2 -0.070 3.890 3.960 0.000 0.000 0.218 261 G HA3 -0.070 3.890 3.960 0.000 0.000 0.218 261 G C 1.045 175.768 174.900 -0.295 0.000 1.146 261 G CA 0.605 45.323 45.100 -0.636 0.000 0.769 261 G HN 0.469 nan 8.290 nan 0.000 0.547 265 A N 0.690 123.492 122.820 -0.030 0.000 1.873 265 A HA 0.305 4.625 4.320 0.000 0.000 0.215 265 A C 2.404 179.981 177.584 -0.011 0.000 1.186 265 A CA 2.506 54.524 52.037 -0.033 0.000 0.616 265 A CB -1.061 17.899 19.000 -0.065 0.000 0.823 265 A HN 1.636 nan 8.150 nan 0.000 0.442 266 A N -0.117 122.695 122.820 -0.013 0.000 1.883 266 A HA -0.217 4.103 4.320 0.000 0.000 0.217 266 A C 2.273 179.864 177.584 0.011 0.000 1.186 266 A CA 1.962 53.995 52.037 -0.007 0.000 0.624 266 A CB -0.566 18.425 19.000 -0.014 0.000 0.822 266 A HN 0.584 nan 8.150 nan 0.000 0.444 267 R N -0.143 120.372 120.500 0.026 0.000 2.083 267 R HA -0.178 4.162 4.340 0.000 0.000 0.237 267 R C 2.009 178.333 176.300 0.040 0.000 1.137 267 R CA 1.875 58.001 56.100 0.043 0.000 0.951 267 R CB -0.356 29.983 30.300 0.064 0.000 0.851 267 R HN 0.674 nan 8.270 nan 0.000 0.434 268 E N -0.375 119.847 120.200 0.037 0.000 2.153 268 E HA -0.148 4.202 4.350 0.000 0.000 0.194 268 E C 1.490 178.105 176.600 0.024 0.000 0.988 268 E CA 0.759 57.179 56.400 0.033 0.000 0.811 268 E CB 0.145 29.864 29.700 0.031 0.000 0.746 268 E HN 0.192 nan 8.360 nan 0.000 0.466 269 R N -0.444 120.066 120.500 0.016 0.000 2.356 269 R HA 0.099 4.440 4.340 0.000 0.000 0.234 269 R C 0.859 177.167 176.300 0.014 0.000 0.929 269 R CA 0.549 56.656 56.100 0.012 0.000 1.084 269 R CB 0.322 30.624 30.300 0.003 0.000 1.105 269 R HN 0.269 nan 8.270 nan 0.000 0.515 270 G N 1.336 110.148 108.800 0.021 0.000 2.160 270 G HA2 -0.274 3.686 3.960 0.000 0.000 0.251 270 G HA3 -0.274 3.686 3.960 0.000 0.000 0.251 270 G C -0.004 174.909 174.900 0.022 0.000 1.008 270 G CA 0.124 45.238 45.100 0.024 0.000 0.724 270 G HN 0.253 nan 8.290 nan 0.000 0.514 271 L N 0.655 121.887 121.223 0.016 0.000 2.325 271 L HA 0.489 4.829 4.340 0.000 0.000 0.279 271 L C 0.723 177.600 176.870 0.012 0.000 1.054 271 L CA -0.765 54.082 54.840 0.012 0.000 0.804 271 L CB 1.600 43.661 42.059 0.003 0.000 1.200 271 L HN 0.076 nan 8.230 nan 0.000 0.436 272 T N 3.834 118.395 114.554 0.011 0.000 2.761 272 T HA 0.356 4.706 4.350 0.000 0.000 0.296 272 T C 0.340 175.028 174.700 -0.021 0.000 0.934 272 T CA -0.263 61.838 62.100 0.002 0.000 1.091 272 T CB 0.047 68.922 68.868 0.012 0.000 0.896 272 T HN 0.245 nan 8.240 nan 0.000 0.515 273 I N 3.342 123.881 120.570 -0.053 0.000 2.618 273 I HA 0.310 4.480 4.170 0.000 0.000 0.284 273 I C 1.536 177.607 176.117 -0.077 0.000 1.146 273 I CA 0.825 62.084 61.300 -0.069 0.000 1.425 273 I CB 0.259 38.201 38.000 -0.096 0.000 1.383 273 I HN 0.956 nan 8.210 nan 0.000 0.562 274 G N 4.181 112.959 108.800 -0.036 0.000 4.391 274 G HA2 -0.318 3.643 3.960 0.000 0.000 0.210 274 G HA3 -0.318 3.643 3.960 0.000 0.000 0.210 274 G C 0.883 175.806 174.900 0.038 0.000 1.547 274 G CA 0.266 45.364 45.100 -0.005 0.000 1.103 274 G HN 0.468 nan 8.290 nan 0.000 0.637 275 T N 1.394 115.959 114.554 0.020 0.000 2.643 275 T HA 0.012 4.362 4.350 0.000 0.000 0.264 275 T C 1.790 176.514 174.700 0.041 0.000 1.045 275 T CA 2.036 64.155 62.100 0.031 0.000 1.155 275 T CB -0.369 68.510 68.868 0.019 0.000 0.863 275 T HN 0.477 nan 8.240 nan 0.000 0.420 276 D N 0.100 120.517 120.400 0.029 0.000 2.216 276 D HA 0.158 4.798 4.640 0.000 0.000 0.208 276 D C 0.267 176.592 176.300 0.041 0.000 0.960 276 D CA 0.435 54.453 54.000 0.031 0.000 0.861 276 D CB 0.150 40.961 40.800 0.018 0.000 0.985 276 D HN 0.193 nan 8.370 nan 0.000 0.493 277 L N 0.462 121.700 121.223 0.025 0.000 2.491 277 L HA 0.540 4.880 4.340 0.000 0.000 0.267 277 L C -1.284 175.576 176.870 -0.016 0.000 0.971 277 L CA -0.833 54.008 54.840 0.002 0.000 0.857 277 L CB 1.533 43.577 42.059 -0.025 0.000 1.226 277 L HN -0.145 nan 8.230 nan 0.000 0.408 278 A N 5.901 128.697 122.820 -0.038 0.000 2.327 278 A HA 0.812 5.132 4.320 0.000 0.000 0.283 278 A C -0.522 176.995 177.584 -0.111 0.000 1.127 278 A CA -0.234 51.761 52.037 -0.071 0.000 0.810 278 A CB 0.290 19.213 19.000 -0.128 0.000 1.066 278 A HN 0.692 nan 8.150 nan 0.000 0.492 279 I N 2.131 122.653 120.570 -0.079 0.000 2.569 279 I HA 0.399 4.569 4.170 0.000 0.000 0.290 279 I C -0.956 175.120 176.117 -0.070 0.000 1.088 279 I CA -0.107 61.146 61.300 -0.078 0.000 1.047 279 I CB 1.983 39.943 38.000 -0.066 0.000 1.237 279 I HN 0.488 nan 8.210 nan 0.000 0.421 280 I N 4.540 125.071 120.570 -0.066 0.000 2.466 280 I HA 0.505 4.675 4.170 0.000 0.000 0.289 280 I C 0.478 176.568 176.117 -0.044 0.000 1.026 280 I CA -0.339 60.921 61.300 -0.066 0.000 1.078 280 I CB 2.058 40.024 38.000 -0.057 0.000 1.249 280 I HN 0.673 nan 8.210 nan 0.000 0.429 281 G N 4.692 113.464 108.800 -0.048 0.000 2.606 281 G HA2 0.652 4.612 3.960 0.000 0.000 0.262 281 G HA3 0.652 4.612 3.960 0.000 0.000 0.262 281 G C -1.586 173.341 174.900 0.045 0.000 1.394 281 G CA -0.319 44.783 45.100 0.003 0.000 1.044 281 G HN 0.410 nan 8.290 nan 0.000 0.553 282 F N -0.006 119.900 119.950 -0.074 0.000 2.588 282 F HA 0.357 4.884 4.527 0.000 0.000 0.314 282 F C -0.482 175.297 175.800 -0.035 0.000 1.134 282 F CA -0.376 57.580 58.000 -0.074 0.000 0.961 282 F CB 1.979 40.907 39.000 -0.119 0.000 1.239 282 F HN 0.614 nan 8.300 nan 0.000 0.448 283 D N 2.235 122.658 120.400 0.038 0.000 2.765 283 D HA -0.194 4.446 4.640 0.000 0.000 0.189 283 D C 0.045 176.333 176.300 -0.020 0.000 0.939 283 D CA 0.834 54.873 54.000 0.066 0.000 0.998 283 D CB -1.689 39.216 40.800 0.176 0.000 1.044 283 D HN 0.739 nan 8.370 nan 0.000 0.457 284 D N 0.679 121.027 120.400 -0.086 0.000 2.779 284 D HA -0.182 4.458 4.640 0.000 0.000 0.223 284 D C 0.365 176.630 176.300 -0.059 0.000 1.227 284 D CA 1.208 55.145 54.000 -0.105 0.000 0.653 284 D CB -0.874 39.837 40.800 -0.147 0.000 0.973 284 D HN 0.726 nan 8.370 nan 0.000 0.402 285 A N 1.474 124.284 122.820 -0.017 0.000 2.507 285 A HA 0.392 4.712 4.320 0.000 0.000 0.235 285 A C -1.347 176.226 177.584 -0.018 0.000 1.070 285 A CA -0.425 51.621 52.037 0.014 0.000 0.768 285 A CB 0.150 19.181 19.000 0.052 0.000 1.011 285 A HN 0.420 nan 8.150 nan 0.000 0.502 289 Q N 0.551 120.162 119.800 -0.315 0.000 2.364 289 Q HA 0.010 4.350 4.340 0.000 0.000 0.207 289 Q C 1.718 177.602 176.000 -0.193 0.000 0.970 289 Q CA 2.049 57.645 55.803 -0.345 0.000 0.888 289 Q CB -0.663 27.790 28.738 -0.476 0.000 0.951 289 Q HN 0.830 nan 8.270 nan 0.000 0.469 290 Y N 0.742 121.069 120.300 0.046 0.000 2.466 290 Y HA 0.256 4.806 4.550 0.000 0.000 0.272 290 Y C 0.750 176.702 175.900 0.087 0.000 1.169 290 Y CA -0.956 57.185 58.100 0.068 0.000 1.285 290 Y CB 0.472 38.965 38.460 0.053 0.000 1.078 290 Y HN -0.009 nan 8.280 nan 0.000 0.523 291 L N -0.216 121.114 121.223 0.178 0.000 2.476 291 L HA 0.091 4.431 4.340 0.000 0.000 0.255 291 L C -0.744 176.255 176.870 0.216 0.000 1.218 291 L CA -0.254 54.685 54.840 0.165 0.000 0.819 291 L CB 0.335 42.447 42.059 0.090 0.000 1.119 291 L HN 0.023 nan 8.230 nan 0.000 0.485 292 F N 1.833 121.819 119.950 0.061 0.000 2.496 292 F HA 0.537 5.064 4.527 0.000 0.000 0.341 292 F C -2.178 173.649 175.800 0.045 0.000 1.134 292 F CA -2.215 55.817 58.000 0.054 0.000 0.968 292 F CB 0.766 39.797 39.000 0.052 0.000 1.205 292 F HN 0.191 nan 8.300 nan 0.000 0.436 293 P HA 0.311 nan 4.420 nan 0.000 0.274 293 P C -2.744 174.475 177.300 -0.136 0.000 1.246 293 P CA -1.206 61.575 63.100 -0.531 0.000 0.795 293 P CB 0.038 31.466 31.700 -0.453 0.000 1.006 294 P HA 0.026 nan 4.420 nan 0.000 0.268 294 P C -0.757 176.496 177.300 -0.080 0.000 1.205 294 P CA -0.160 62.931 63.100 -0.015 0.000 0.771 294 P CB 0.513 32.227 31.700 0.024 0.000 0.858 295 L N 2.849 124.014 121.223 -0.097 0.000 2.290 295 L HA 0.237 4.577 4.340 0.000 0.000 0.284 295 L C 0.207 176.978 176.870 -0.165 0.000 1.078 295 L CA 0.245 55.018 54.840 -0.111 0.000 0.815 295 L CB 0.450 42.461 42.059 -0.080 0.000 1.162 295 L HN 0.263 nan 8.230 nan 0.000 0.435 296 S N 2.956 118.560 115.700 -0.159 0.000 2.565 296 S HA 0.603 5.073 4.470 0.000 0.000 0.276 296 S C -0.211 174.274 174.600 -0.191 0.000 1.326 296 S CA -0.319 57.756 58.200 -0.209 0.000 1.045 296 S CB 0.853 63.928 63.200 -0.209 0.000 0.918 296 S HN 0.800 nan 8.310 nan 0.000 0.505 297 S N 1.467 117.028 115.700 -0.230 0.000 2.588 297 S HA 0.500 4.970 4.470 0.000 0.000 0.269 297 S C -1.442 172.978 174.600 -0.300 0.000 1.157 297 S CA -0.682 57.385 58.200 -0.222 0.000 0.824 297 S CB 0.921 64.010 63.200 -0.184 0.000 1.126 297 S HN 0.380 nan 8.310 nan 0.000 0.464 298 V N 3.488 123.142 119.914 -0.432 0.000 2.385 298 V HA 0.490 4.610 4.120 0.000 0.000 0.269 298 V C 0.528 176.280 176.094 -0.571 0.000 1.043 298 V CA -0.426 61.497 62.300 -0.628 0.000 0.906 298 V CB 0.780 31.868 31.823 -1.225 0.000 0.995 298 V HN 0.731 nan 8.190 nan 0.000 0.467 299 R N 4.332 124.624 120.500 -0.347 0.000 2.368 299 R HA 0.446 4.786 4.340 0.000 0.000 0.302 299 R C -0.487 175.721 176.300 -0.154 0.000 1.002 299 R CA -0.474 55.500 56.100 -0.210 0.000 0.929 299 R CB 0.978 31.197 30.300 -0.134 0.000 1.073 299 R HN 0.748 nan 8.270 nan 0.000 0.464 300 Q N 4.333 124.096 119.800 -0.062 0.000 2.274 300 Q HA 0.330 4.670 4.340 0.000 0.000 0.260 300 Q C -2.114 173.924 176.000 0.063 0.000 0.974 300 Q CA -2.039 53.785 55.803 0.034 0.000 0.876 300 Q CB 2.435 31.250 28.738 0.130 0.000 1.297 300 Q HN 0.493 nan 8.270 nan 0.000 0.446 301 P HA 0.084 nan 4.420 nan 0.000 0.231 301 P C 0.314 177.675 177.300 0.102 0.000 1.811 301 P CA -0.067 63.076 63.100 0.071 0.000 1.051 301 P CB 0.099 31.835 31.700 0.059 0.000 1.951 302 I N 1.539 122.181 120.570 0.121 0.000 2.286 302 I HA -0.194 3.976 4.170 0.000 0.000 0.248 302 I C 2.351 178.542 176.117 0.123 0.000 1.115 302 I CA 1.178 62.577 61.300 0.165 0.000 1.392 302 I CB -1.904 36.206 38.000 0.184 0.000 1.065 302 I HN 0.164 nan 8.210 nan 0.000 0.418 303 A N 0.554 123.409 122.820 0.058 0.000 1.877 303 A HA -0.245 4.075 4.320 0.000 0.000 0.216 303 A C 2.400 179.958 177.584 -0.042 0.000 1.186 303 A CA 1.827 53.860 52.037 -0.006 0.000 0.620 303 A CB -0.737 18.256 19.000 -0.012 0.000 0.822 303 A HN 0.507 nan 8.150 nan 0.000 0.443 304 E N -0.088 120.104 120.200 -0.013 0.000 2.077 304 E HA -0.135 4.215 4.350 0.000 0.000 0.193 304 E C 2.071 178.649 176.600 -0.037 0.000 0.989 304 E CA 1.094 57.481 56.400 -0.022 0.000 0.800 304 E CB -0.273 29.431 29.700 0.006 0.000 0.746 304 E HN 0.525 nan 8.360 nan 0.000 0.452 305 A N 0.735 123.542 122.820 -0.021 0.000 1.933 305 A HA -0.086 4.234 4.320 0.000 0.000 0.218 305 A C 2.387 179.880 177.584 -0.152 0.000 1.175 305 A CA 1.669 53.662 52.037 -0.073 0.000 0.628 305 A CB -1.128 17.765 19.000 -0.179 0.000 0.814 305 A HN 0.461 nan 8.150 nan 0.000 0.444 306 G N -0.455 108.210 108.800 -0.225 0.000 2.421 306 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 306 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 306 G C 1.729 176.390 174.900 -0.399 0.000 1.171 306 G CA 1.041 45.753 45.100 -0.646 0.000 0.775 306 G HN 0.589 nan 8.290 nan 0.000 0.543 307 R N 0.213 120.569 120.500 -0.240 0.000 2.091 307 R HA -0.068 4.272 4.340 0.000 0.000 0.238 307 R C 2.380 178.601 176.300 -0.132 0.000 1.136 307 R CA 1.378 57.377 56.100 -0.169 0.000 0.959 307 R CB -0.110 30.122 30.300 -0.113 0.000 0.856 307 R HN 0.080 nan 8.270 nan 0.000 0.437 308 K N 0.251 120.591 120.400 -0.099 0.000 2.148 308 K HA -0.095 4.225 4.320 0.000 0.000 0.204 308 K C 2.134 178.705 176.600 -0.049 0.000 1.050 308 K CA 1.114 57.367 56.287 -0.056 0.000 0.942 308 K CB -0.552 31.941 32.500 -0.011 0.000 0.724 308 K HN 0.304 nan 8.250 nan 0.000 0.446 309 C N 1.051 120.311 119.300 -0.067 0.000 2.436 309 C HA -0.063 4.397 4.460 0.000 0.000 0.277 309 C C 2.713 177.669 174.990 -0.056 0.000 1.241 309 C CA 0.254 59.263 59.018 -0.015 0.000 1.721 309 C CB -0.680 27.057 27.740 -0.005 0.000 2.043 309 C HN 0.353 nan 8.230 nan 0.000 0.472 310 I N 0.993 121.484 120.570 -0.132 0.000 2.163 310 I HA -0.200 3.970 4.170 0.000 0.000 0.243 310 I C 2.538 178.565 176.117 -0.150 0.000 1.085 310 I CA 1.702 62.914 61.300 -0.147 0.000 1.347 310 I CB -1.616 36.278 38.000 -0.176 0.000 1.044 310 I HN 0.529 nan 8.210 nan 0.000 0.408 311 E N 0.573 120.698 120.200 -0.125 0.000 2.118 311 E HA -0.265 4.085 4.350 0.000 0.000 0.195 311 E C 2.224 178.764 176.600 -0.100 0.000 0.992 311 E CA 1.225 57.560 56.400 -0.109 0.000 0.804 311 E CB -0.017 29.632 29.700 -0.084 0.000 0.741 311 E HN 0.283 nan 8.360 nan 0.000 0.458 312 L N 0.342 121.517 121.223 -0.080 0.000 2.131 312 L HA -0.027 4.313 4.340 0.000 0.000 0.206 312 L C 2.100 178.920 176.870 -0.084 0.000 1.087 312 L CA 1.090 55.886 54.840 -0.072 0.000 0.767 312 L CB -0.403 41.629 42.059 -0.045 0.000 0.917 312 L HN 0.234 nan 8.230 nan 0.000 0.441 313 L N -1.289 119.887 121.223 -0.078 0.000 2.109 313 L HA -0.068 4.272 4.340 0.000 0.000 0.207 313 L C 2.308 179.085 176.870 -0.155 0.000 1.086 313 L CA 1.565 56.355 54.840 -0.082 0.000 0.760 313 L CB -0.580 41.464 42.059 -0.025 0.000 0.910 313 L HN 0.081 nan 8.230 nan 0.000 0.437 314 V N 0.069 119.845 119.914 -0.230 0.000 2.407 314 V HA -0.275 3.845 4.120 0.000 0.000 0.248 314 V C 2.771 178.761 176.094 -0.173 0.000 1.055 314 V CA 1.549 63.648 62.300 -0.335 0.000 1.049 314 V CB -1.276 30.286 31.823 -0.434 0.000 0.662 314 V HN 0.594 nan 8.190 nan 0.000 0.455 315 A N -0.134 122.610 122.820 -0.127 0.000 1.898 315 A HA -0.128 4.192 4.320 0.000 0.000 0.216 315 A C 2.165 179.697 177.584 -0.087 0.000 1.181 315 A CA 1.703 53.688 52.037 -0.087 0.000 0.620 315 A CB -0.456 18.496 19.000 -0.080 0.000 0.819 315 A HN 0.507 nan 8.150 nan 0.000 0.442 316 I N -0.545 119.963 120.570 -0.103 0.000 2.252 316 I HA -0.182 3.988 4.170 0.000 0.000 0.245 316 I C 2.283 178.333 176.117 -0.111 0.000 1.102 316 I CA 0.946 62.183 61.300 -0.106 0.000 1.385 316 I CB -0.324 37.604 38.000 -0.120 0.000 1.064 316 I HN 0.128 nan 8.210 nan 0.000 0.414 317 V N 0.795 120.636 119.914 -0.121 0.000 2.407 317 V HA -0.244 3.876 4.120 0.000 0.000 0.248 317 V C 1.691 177.737 176.094 -0.080 0.000 1.055 317 V CA 1.719 63.946 62.300 -0.123 0.000 1.049 317 V CB -0.634 31.123 31.823 -0.110 0.000 0.662 317 V HN 0.452 nan 8.190 nan 0.000 0.455 318 E N -0.322 119.847 120.200 -0.051 0.000 2.368 318 E HA 0.271 4.621 4.350 0.000 0.000 0.188 318 E C 1.590 178.172 176.600 -0.031 0.000 1.061 318 E CA 0.504 56.892 56.400 -0.021 0.000 0.933 318 E CB 0.043 29.758 29.700 0.024 0.000 1.091 318 E HN 0.609 nan 8.360 nan 0.000 0.458 319 G N 3.010 111.780 108.800 -0.049 0.000 2.189 319 G HA2 -0.380 3.580 3.960 0.000 0.000 0.267 319 G HA3 -0.380 3.580 3.960 0.000 0.000 0.267 319 G C 0.713 175.588 174.900 -0.042 0.000 0.975 319 G CA 0.693 45.765 45.100 -0.045 0.000 0.644 319 G HN 0.451 nan 8.290 nan 0.000 0.537 320 R N 0.390 120.865 120.500 -0.043 0.000 3.130 320 R HA 0.489 4.829 4.340 0.000 0.000 0.348 320 R C 0.228 176.495 176.300 -0.055 0.000 1.241 320 R CA -0.265 55.810 56.100 -0.042 0.000 1.141 320 R CB 0.371 30.652 30.300 -0.031 0.000 1.453 320 R HN 0.451 nan 8.270 nan 0.000 0.590 321 E N 2.682 122.842 120.200 -0.066 0.000 2.558 321 E HA 0.055 4.405 4.350 0.000 0.000 0.255 321 E C -1.659 174.892 176.600 -0.081 0.000 0.968 321 E CA -1.337 55.015 56.400 -0.081 0.000 0.939 321 E CB 0.626 30.272 29.700 -0.089 0.000 0.921 321 E HN 0.216 nan 8.360 nan 0.000 0.477 322 P HA 0.043 nan 4.420 nan 0.000 0.274 322 P C -0.049 177.186 177.300 -0.110 0.000 1.256 322 P CA -0.252 62.795 63.100 -0.089 0.000 0.795 322 P CB 0.579 32.225 31.700 -0.089 0.000 1.038 323 E N -0.502 119.635 120.200 -0.105 0.000 2.371 323 E HA -0.114 4.236 4.350 0.000 0.000 0.194 323 E C 0.258 176.757 176.600 -0.168 0.000 1.012 323 E CA 0.343 56.669 56.400 -0.124 0.000 0.860 323 E CB 0.142 29.784 29.700 -0.097 0.000 0.811 323 E HN 0.186 nan 8.360 nan 0.000 0.502 324 Q N 1.066 120.772 119.800 -0.157 0.000 2.571 324 Q HA 0.051 4.391 4.340 0.000 0.000 0.222 324 Q C -0.290 175.576 176.000 -0.224 0.000 1.167 324 Q CA -0.036 55.654 55.803 -0.189 0.000 0.966 324 Q CB 0.609 29.268 28.738 -0.132 0.000 1.274 324 Q HN 0.187 nan 8.270 nan 0.000 0.552 325 K N 1.164 121.367 120.400 -0.328 0.000 2.358 325 K HA 0.140 4.460 4.320 0.000 0.000 0.197 325 K C -0.504 175.865 176.600 -0.385 0.000 1.025 325 K CA 0.017 56.114 56.287 -0.318 0.000 1.104 325 K CB 0.480 32.791 32.500 -0.315 0.000 0.855 325 K HN 0.446 nan 8.250 nan 0.000 0.531 326 H N 1.148 119.827 119.070 -0.651 0.000 2.762 326 H HA 0.387 4.943 4.556 -0.000 0.000 0.310 326 H C -1.000 173.878 175.328 -0.751 0.000 1.004 326 H CA -0.807 54.495 56.048 -1.244 0.000 1.267 326 H CB 1.251 30.229 29.762 -1.307 0.000 1.437 326 H HN 0.007 nan 8.280 nan 0.000 0.498 327 I N 4.679 125.015 120.570 -0.390 0.000 2.355 327 I HA 0.093 4.263 4.170 0.000 0.000 0.288 327 I C -0.867 175.375 176.117 0.209 0.000 0.999 327 I CA -0.729 60.543 61.300 -0.047 0.000 1.163 327 I CB 1.474 39.482 38.000 0.015 0.000 1.316 327 I HN 0.279 nan 8.210 nan 0.000 0.454 328 L N 8.482 129.839 121.223 0.223 0.000 2.280 328 L HA 0.543 4.883 4.340 0.000 0.000 0.287 328 L C -0.813 176.176 176.870 0.198 0.000 1.023 328 L CA -0.109 54.923 54.840 0.319 0.000 0.819 328 L CB 0.884 43.137 42.059 0.323 0.000 1.212 328 L HN 0.433 nan 8.230 nan 0.000 0.420 329 L N 4.301 125.645 121.223 0.201 0.000 2.343 329 L HA 0.519 4.859 4.340 0.000 0.000 0.275 329 L C -0.113 176.834 176.870 0.128 0.000 1.056 329 L CA -0.873 54.054 54.840 0.146 0.000 0.804 329 L CB 1.321 43.469 42.059 0.149 0.000 1.203 329 L HN 0.506 nan 8.230 nan 0.000 0.440 330 Q N 3.045 122.901 119.800 0.092 0.000 2.241 330 Q HA 0.447 4.787 4.340 0.000 0.000 0.254 330 Q C -2.239 173.794 176.000 0.055 0.000 0.917 330 Q CA -1.696 54.152 55.803 0.074 0.000 0.919 330 Q CB 1.693 30.463 28.738 0.055 0.000 1.237 330 Q HN 0.349 nan 8.270 nan 0.000 0.434 331 P HA 0.322 nan 4.420 nan 0.000 0.281 331 P C -0.754 176.520 177.300 -0.043 0.000 1.281 331 P CA -0.523 62.573 63.100 -0.008 0.000 0.811 331 P CB 1.145 32.826 31.700 -0.031 0.000 1.154 332 S N -0.191 115.456 115.700 -0.090 0.000 2.521 332 S HA 0.413 4.883 4.470 0.000 0.000 0.295 332 S C -0.538 173.969 174.600 -0.154 0.000 1.098 332 S CA -0.505 57.640 58.200 -0.092 0.000 0.999 332 S CB 0.863 64.023 63.200 -0.067 0.000 1.034 332 S HN 0.398 nan 8.310 nan 0.000 0.483 333 L N 4.457 125.591 121.223 -0.148 0.000 2.290 333 L HA 0.513 4.853 4.340 0.000 0.000 0.284 333 L C -1.109 175.626 176.870 -0.225 0.000 1.078 333 L CA 0.023 54.740 54.840 -0.205 0.000 0.815 333 L CB 0.198 42.144 42.059 -0.189 0.000 1.162 333 L HN 0.475 nan 8.230 nan 0.000 0.435 334 I N 7.146 127.560 120.570 -0.260 0.000 2.359 334 I HA 0.266 4.436 4.170 0.000 0.000 0.284 334 I C -0.275 175.634 176.117 -0.347 0.000 1.018 334 I CA -0.517 60.627 61.300 -0.260 0.000 1.173 334 I CB 0.873 38.728 38.000 -0.242 0.000 1.326 334 I HN 0.411 nan 8.210 nan 0.000 0.462 335 I N 6.623 126.922 120.570 -0.452 0.000 2.325 335 I HA 0.341 4.511 4.170 0.000 0.000 0.291 335 I C 0.612 176.444 176.117 -0.475 0.000 1.019 335 I CA -0.317 60.632 61.300 -0.584 0.000 1.302 335 I CB 0.622 38.076 38.000 -0.910 0.000 1.401 335 I HN 0.405 nan 8.210 nan 0.000 0.485 336 R N 4.251 124.597 120.500 -0.256 0.000 2.637 336 R HA 0.846 5.187 4.340 0.000 0.000 0.291 336 R C -0.531 175.790 176.300 0.034 0.000 0.963 336 R CA -0.625 55.434 56.100 -0.068 0.000 0.901 336 R CB 2.519 32.747 30.300 -0.121 0.000 1.160 336 R HN 0.756 nan 8.270 nan 0.000 0.457 337 A N 0.582 123.491 122.820 0.148 0.000 2.414 337 A HA 0.401 4.721 4.320 0.000 0.000 0.278 337 A C 1.073 178.733 177.584 0.127 0.000 1.228 337 A CA -0.242 51.882 52.037 0.145 0.000 0.857 337 A CB 0.807 19.930 19.000 0.205 0.000 1.389 337 A HN 0.797 nan 8.150 nan 0.000 0.452 338 S N -0.605 115.166 115.700 0.118 0.000 2.468 338 S HA -0.242 4.228 4.470 0.000 0.000 0.261 338 S C 0.396 175.092 174.600 0.161 0.000 1.127 338 S CA 2.281 60.570 58.200 0.148 0.000 1.092 338 S CB -0.649 62.632 63.200 0.135 0.000 0.945 338 S HN 0.739 nan 8.310 nan 0.000 0.463 339 E N -1.014 119.271 120.200 0.141 0.000 2.378 339 E HA 0.520 4.870 4.350 0.000 0.000 0.283 339 E C -0.457 176.217 176.600 0.124 0.000 0.979 339 E CA -0.338 56.143 56.400 0.136 0.000 0.795 339 E CB 1.743 31.505 29.700 0.103 0.000 1.221 339 E HN 0.611 nan 8.360 nan 0.000 0.428 340 G N 2.693 111.559 108.800 0.109 0.000 3.000 340 G HA2 -0.168 3.792 3.960 0.000 0.000 0.686 340 G HA3 -0.168 3.792 3.960 0.000 0.000 0.686 340 G C -0.829 174.152 174.900 0.135 0.000 1.114 340 G CA -0.493 44.606 45.100 -0.001 0.000 0.902 340 G HN 0.535 nan 8.290 nan 0.000 0.564 341 H N 2.226 121.332 119.070 0.061 0.000 2.499 341 H HA 0.700 5.256 4.556 0.000 0.000 0.340 341 H C 0.724 176.105 175.328 0.089 0.000 1.148 341 H CA -0.130 55.938 56.048 0.033 0.000 1.215 341 H CB 1.245 30.960 29.762 -0.079 0.000 1.529 341 H HN 0.840 nan 8.280 nan 0.000 0.510 342 H N 0.000 119.114 119.070 0.073 0.000 2.539 342 H HA 0.000 4.556 4.556 0.000 0.000 0.296 342 H CA 0.000 56.062 56.048 0.023 0.000 1.023 342 H CB 0.000 29.775 29.762 0.021 0.000 1.292 342 H HN 0.000 nan 8.280 nan 0.000 0.496