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 3dz4_1_A DATA FIRST_RESID 69 DATA SEQUENCE SMFVSKRRFI LKTCGTTLLL KALVPLLKLA RDYSGFDSIQ SFFYSRKNFM DATA SEQUENCE KPSHQGYPHR NFQEEIEFLN AIFPNGAAYC MGRMNSDCWY LYTLDFXXXX DATA SEQUENCE XXSQPDQTLE ILMSELDPAV MDQFYMKDGV TAKDVTRESG IRDLIPGSVI DATA SEQUENCE DATMFNPCGY SMNGMKSDGT YWTIHITPEP EFSYVSFETN LSQTSYDDLI DATA SEQUENCE RKVVEVFKPG KFVTTLFVNQ SSKCRXXXXX XXKIEGFKRL DCQSAMFNDY DATA SEQUENCE NFVFTSFAK 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 69 S HA 0.000 nan 4.470 nan 0.000 0.327 69 S C 0.000 174.490 174.600 -0.184 0.000 1.055 69 S CA 0.000 58.146 58.200 -0.090 0.000 1.107 69 S CB 0.000 63.219 63.200 0.032 0.000 0.593 70 M N 1.861 121.251 119.600 -0.349 0.000 2.271 70 M HA 0.672 5.152 4.480 0.000 0.000 0.285 70 M C -2.359 173.609 176.300 -0.553 0.000 1.059 70 M CA -0.407 54.674 55.300 -0.365 0.000 0.940 70 M CB 1.046 33.511 32.600 -0.226 0.000 1.636 70 M HN 0.644 nan 8.290 nan 0.000 0.460 71 F N 4.125 123.856 119.950 -0.365 0.000 2.493 71 F HA 0.645 5.172 4.527 0.000 0.000 0.329 71 F C -0.628 175.038 175.800 -0.224 0.000 1.126 71 F CA -0.718 57.107 58.000 -0.292 0.000 0.937 71 F CB 2.042 40.784 39.000 -0.431 0.000 1.146 71 F HN 0.190 nan 8.300 nan 0.000 0.442 72 V N 3.158 123.121 119.914 0.081 0.000 2.407 72 V HA 0.567 4.687 4.120 0.000 0.000 0.291 72 V C -0.281 175.898 176.094 0.141 0.000 1.018 72 V CA -0.599 61.794 62.300 0.155 0.000 0.842 72 V CB 1.250 33.179 31.823 0.177 0.000 0.996 72 V HN 0.854 nan 8.190 nan 0.000 0.426 73 S N 3.873 119.661 115.700 0.146 0.000 2.795 73 S HA 0.511 4.982 4.470 0.000 0.000 0.308 73 S C 1.053 175.742 174.600 0.148 0.000 1.098 73 S CA -0.523 57.754 58.200 0.129 0.000 0.934 73 S CB 1.696 64.960 63.200 0.107 0.000 1.300 73 S HN 0.552 nan 8.310 nan 0.000 0.566 74 K N 0.771 121.256 120.400 0.141 0.000 2.032 74 K HA -0.121 4.199 4.320 0.000 0.000 0.209 74 K C 2.031 178.767 176.600 0.228 0.000 1.048 74 K CA 1.870 58.266 56.287 0.181 0.000 0.927 74 K CB -0.183 32.413 32.500 0.160 0.000 0.712 74 K HN 0.739 nan 8.250 nan 0.000 0.441 75 R N -1.009 119.557 120.500 0.110 0.000 2.531 75 R HA 0.192 4.532 4.340 0.000 0.000 0.316 75 R C 0.186 176.444 176.300 -0.071 0.000 0.955 75 R CA -0.429 55.621 56.100 -0.083 0.000 1.120 75 R CB 0.355 30.562 30.300 -0.154 0.000 1.361 75 R HN -0.125 nan 8.270 nan 0.000 0.534 76 R N 0.860 121.390 120.500 0.050 0.000 2.514 76 R HA 0.341 4.681 4.340 0.000 0.000 0.301 76 R C -1.794 174.607 176.300 0.168 0.000 0.962 76 R CA -0.602 55.547 56.100 0.082 0.000 0.882 76 R CB 1.208 31.543 30.300 0.059 0.000 1.143 76 R HN 0.073 nan 8.270 nan 0.000 0.452 77 F N 5.569 125.525 119.950 0.011 0.000 2.529 77 F HA 0.550 5.077 4.527 0.000 0.000 0.320 77 F C -1.251 174.557 175.800 0.014 0.000 1.118 77 F CA -0.794 57.223 58.000 0.028 0.000 0.915 77 F CB 1.164 40.193 39.000 0.047 0.000 1.161 77 F HN 0.349 nan 8.300 nan 0.000 0.445 78 I N 7.219 127.383 120.570 -0.675 0.000 2.466 78 I HA 0.415 4.585 4.170 0.000 0.000 0.289 78 I C -1.697 173.992 176.117 -0.713 0.000 1.026 78 I CA -1.035 59.960 61.300 -0.509 0.000 1.078 78 I CB 2.017 39.831 38.000 -0.309 0.000 1.249 78 I HN 0.435 nan 8.210 nan 0.000 0.429 79 L N 7.389 128.343 121.223 -0.449 0.000 2.439 79 L HA 0.519 4.859 4.340 0.000 0.000 0.270 79 L C -1.060 175.761 176.870 -0.082 0.000 0.972 79 L CA -0.384 54.293 54.840 -0.271 0.000 0.836 79 L CB 1.549 43.548 42.059 -0.099 0.000 1.255 79 L HN 0.518 nan 8.230 nan 0.000 0.404 80 K N 3.128 123.487 120.400 -0.068 0.000 2.502 80 K HA 0.758 5.078 4.320 0.000 0.000 0.254 80 K C -1.121 175.424 176.600 -0.091 0.000 0.947 80 K CA -0.301 55.960 56.287 -0.043 0.000 0.834 80 K CB 1.354 33.849 32.500 -0.008 0.000 1.112 80 K HN 0.791 nan 8.250 nan 0.000 0.427 81 T N -0.271 114.241 114.554 -0.070 0.000 2.906 81 T HA 0.701 5.051 4.350 0.000 0.000 0.295 81 T C 0.256 174.899 174.700 -0.095 0.000 1.075 81 T CA -0.794 61.246 62.100 -0.100 0.000 1.005 81 T CB 0.996 69.822 68.868 -0.070 0.000 1.136 81 T HN 0.792 nan 8.240 nan 0.000 0.498 82 C N -0.390 118.838 119.300 -0.120 0.000 3.455 82 C HA 1.052 5.512 4.460 0.000 0.000 0.357 82 C C 1.606 176.514 174.990 -0.137 0.000 3.109 82 C CA 0.143 59.097 59.018 -0.107 0.000 1.483 82 C CB 0.482 28.161 27.740 -0.103 0.000 3.542 82 C HN 1.987 nan 8.230 nan 0.000 0.511 83 G N 0.985 109.693 108.800 -0.154 0.000 2.583 83 G HA2 -0.157 3.803 3.960 0.000 0.000 0.292 83 G HA3 -0.157 3.803 3.960 0.000 0.000 0.292 83 G C 0.481 175.255 174.900 -0.211 0.000 1.203 83 G CA 1.738 46.734 45.100 -0.174 0.000 0.987 83 G HN 2.312 nan 8.290 nan 0.000 0.554 84 T N -1.123 113.326 114.554 -0.175 0.000 3.243 84 T HA 0.510 4.860 4.350 0.000 0.000 0.264 84 T C 0.966 175.581 174.700 -0.141 0.000 1.000 84 T CA 1.067 63.062 62.100 -0.176 0.000 0.901 84 T CB -0.512 68.277 68.868 -0.131 0.000 1.083 84 T HN 1.605 nan 8.240 nan 0.000 0.559 85 T N 1.116 115.584 114.554 -0.143 0.000 2.903 85 T HA 0.382 4.732 4.350 0.000 0.000 0.314 85 T C 0.354 174.970 174.700 -0.141 0.000 1.078 85 T CA -0.608 61.423 62.100 -0.114 0.000 1.114 85 T CB 0.433 69.240 68.868 -0.102 0.000 0.987 85 T HN 0.353 nan 8.240 nan 0.000 0.548 86 L N 3.382 124.565 121.223 -0.067 0.000 2.701 86 L HA 0.246 4.587 4.340 0.000 0.000 0.237 86 L C 1.483 178.367 176.870 0.023 0.000 1.204 86 L CA -0.616 54.224 54.840 0.002 0.000 1.109 86 L CB 0.227 42.302 42.059 0.027 0.000 1.409 86 L HN 0.618 nan 8.230 nan 0.000 0.428 87 L N 1.653 122.847 121.223 -0.048 0.000 1.997 87 L HA -0.245 4.095 4.340 0.000 0.000 0.216 87 L C 2.097 179.022 176.870 0.092 0.000 1.074 87 L CA 2.087 56.950 54.840 0.040 0.000 0.763 87 L CB -0.308 41.781 42.059 0.050 0.000 0.890 87 L HN 0.490 nan 8.230 nan 0.000 0.434 88 L N -0.767 120.517 121.223 0.102 0.000 2.349 88 L HA -0.232 4.108 4.340 0.000 0.000 0.220 88 L C 2.296 179.118 176.870 -0.079 0.000 1.130 88 L CA 1.069 55.819 54.840 -0.151 0.000 0.791 88 L CB -0.577 41.062 42.059 -0.701 0.000 0.918 88 L HN 0.333 nan 8.230 nan 0.000 0.444 89 K N -0.211 120.157 120.400 -0.053 0.000 2.504 89 K HA 0.001 4.321 4.320 0.000 0.000 0.195 89 K C 1.846 178.500 176.600 0.091 0.000 1.036 89 K CA 0.682 57.001 56.287 0.053 0.000 0.984 89 K CB 0.092 32.610 32.500 0.030 0.000 0.788 89 K HN 0.270 nan 8.250 nan 0.000 0.488 90 A N 0.584 123.461 122.820 0.095 0.000 2.147 90 A HA -0.002 4.319 4.320 0.000 0.000 0.211 90 A C 1.791 179.441 177.584 0.110 0.000 1.160 90 A CA 0.162 52.260 52.037 0.102 0.000 0.781 90 A CB -0.058 19.020 19.000 0.130 0.000 0.842 90 A HN 0.165 nan 8.150 nan 0.000 0.475 91 L N 0.269 121.583 121.223 0.151 0.000 1.955 91 L HA -0.139 4.201 4.340 0.000 0.000 0.213 91 L C 2.384 179.312 176.870 0.097 0.000 1.072 91 L CA 2.288 57.233 54.840 0.175 0.000 0.755 91 L CB -0.837 41.370 42.059 0.245 0.000 0.888 91 L HN 0.164 nan 8.230 nan 0.000 0.432 92 V N 0.238 120.182 119.914 0.050 0.000 2.332 92 V HA -0.221 3.899 4.120 0.000 0.000 0.248 92 V C -0.019 176.080 176.094 0.009 0.000 1.055 92 V CA 2.312 64.606 62.300 -0.010 0.000 1.038 92 V CB -1.913 29.878 31.823 -0.053 0.000 0.651 92 V HN 0.382 nan 8.190 nan 0.000 0.450 93 P HA -0.127 nan 4.420 nan 0.000 0.217 93 P C 1.906 179.208 177.300 0.003 0.000 1.150 93 P CA 1.015 64.126 63.100 0.018 0.000 0.832 93 P CB -0.059 31.656 31.700 0.026 0.000 0.787 94 L N -0.665 120.547 121.223 -0.019 0.000 2.017 94 L HA -0.154 4.186 4.340 0.000 0.000 0.208 94 L C 2.079 178.926 176.870 -0.039 0.000 1.073 94 L CA 1.866 56.646 54.840 -0.101 0.000 0.745 94 L CB -1.368 40.586 42.059 -0.175 0.000 0.894 94 L HN -0.127 nan 8.230 nan 0.000 0.432 95 L N -0.479 120.759 121.223 0.024 0.000 2.131 95 L HA -0.236 4.104 4.340 0.000 0.000 0.210 95 L C 2.660 179.568 176.870 0.062 0.000 1.092 95 L CA 1.696 56.575 54.840 0.065 0.000 0.759 95 L CB -0.702 41.404 42.059 0.079 0.000 0.903 95 L HN 0.367 nan 8.230 nan 0.000 0.435 96 K N 0.670 121.095 120.400 0.042 0.000 2.062 96 K HA -0.124 4.196 4.320 0.000 0.000 0.205 96 K C 2.162 178.809 176.600 0.079 0.000 1.051 96 K CA 0.973 57.287 56.287 0.045 0.000 0.941 96 K CB 0.029 32.547 32.500 0.030 0.000 0.719 96 K HN 0.216 nan 8.250 nan 0.000 0.440 97 L N 0.359 121.637 121.223 0.093 0.000 2.056 97 L HA -0.128 4.212 4.340 0.000 0.000 0.207 97 L C 2.580 179.568 176.870 0.196 0.000 1.078 97 L CA 1.169 56.117 54.840 0.180 0.000 0.749 97 L CB -0.521 41.586 42.059 0.079 0.000 0.901 97 L HN 0.257 nan 8.230 nan 0.000 0.433 98 A N 0.050 122.951 122.820 0.135 0.000 1.972 98 A HA -0.235 4.085 4.320 0.000 0.000 0.219 98 A C 2.437 180.141 177.584 0.200 0.000 1.169 98 A CA 1.777 53.946 52.037 0.219 0.000 0.635 98 A CB -0.516 18.628 19.000 0.240 0.000 0.810 98 A HN 0.379 nan 8.150 nan 0.000 0.446 99 R N -0.424 120.158 120.500 0.137 0.000 2.055 99 R HA -0.116 4.224 4.340 0.000 0.000 0.226 99 R C 1.416 177.725 176.300 0.016 0.000 1.135 99 R CA 1.673 57.821 56.100 0.079 0.000 0.959 99 R CB -0.329 30.008 30.300 0.063 0.000 0.854 99 R HN 0.378 nan 8.270 nan 0.000 0.431 100 D N -0.473 119.931 120.400 0.008 0.000 2.117 100 D HA -0.158 4.482 4.640 0.000 0.000 0.197 100 D C 1.666 177.856 176.300 -0.183 0.000 0.987 100 D CA 1.479 55.414 54.000 -0.108 0.000 0.829 100 D CB -0.246 40.456 40.800 -0.164 0.000 0.961 100 D HN 0.342 nan 8.370 nan 0.000 0.460 101 Y N 0.306 120.586 120.300 -0.033 0.000 2.301 101 Y HA 0.079 4.629 4.550 0.000 0.000 0.295 101 Y C 2.471 178.316 175.900 -0.090 0.000 1.119 101 Y CA 0.782 58.856 58.100 -0.043 0.000 1.162 101 Y CB 0.240 38.688 38.460 -0.019 0.000 1.046 101 Y HN -0.143 nan 8.280 nan 0.000 0.538 102 S N -1.604 114.111 115.700 0.026 0.000 2.503 102 S HA 0.227 4.697 4.470 0.000 0.000 0.215 102 S C 1.688 175.993 174.600 -0.492 0.000 1.003 102 S CA 0.589 58.636 58.200 -0.255 0.000 0.910 102 S CB 0.363 63.384 63.200 -0.297 0.000 0.790 102 S HN 0.643 nan 8.310 nan 0.000 0.514 103 G N 1.379 110.020 108.800 -0.266 0.000 2.159 103 G HA2 -0.266 3.694 3.960 0.000 0.000 0.256 103 G HA3 -0.266 3.694 3.960 0.000 0.000 0.256 103 G C 0.003 174.808 174.900 -0.159 0.000 0.977 103 G CA -0.340 44.633 45.100 -0.212 0.000 0.652 103 G HN 0.500 nan 8.290 nan 0.000 0.531 104 F N 1.534 121.509 119.950 0.041 0.000 2.467 104 F HA 0.416 4.943 4.527 0.000 0.000 0.362 104 F C 1.276 177.099 175.800 0.038 0.000 1.090 104 F CA -0.007 58.018 58.000 0.041 0.000 1.202 104 F CB 0.985 40.016 39.000 0.052 0.000 1.113 104 F HN 0.189 nan 8.300 nan 0.000 0.541 105 D N -0.640 119.893 120.400 0.222 0.000 2.469 105 D HA 0.115 4.755 4.640 0.000 0.000 0.215 105 D C -0.129 176.242 176.300 0.119 0.000 1.154 105 D CA -0.087 53.993 54.000 0.135 0.000 0.832 105 D CB 0.107 40.957 40.800 0.084 0.000 1.008 105 D HN 0.302 nan 8.370 nan 0.000 0.506 106 S N -0.821 114.953 115.700 0.124 0.000 2.607 106 S HA 0.666 5.136 4.470 0.000 0.000 0.273 106 S C -0.961 173.662 174.600 0.038 0.000 1.148 106 S CA -1.049 57.193 58.200 0.070 0.000 0.833 106 S CB 1.321 64.527 63.200 0.010 0.000 1.130 106 S HN 0.087 nan 8.310 nan 0.000 0.470 107 I N 1.762 122.342 120.570 0.016 0.000 2.362 107 I HA 0.366 4.537 4.170 0.000 0.000 0.289 107 I C 1.319 177.337 176.117 -0.165 0.000 0.994 107 I CA -0.544 60.765 61.300 0.014 0.000 1.158 107 I CB 1.895 39.989 38.000 0.158 0.000 1.315 107 I HN 0.908 nan 8.210 nan 0.000 0.451 108 Q N 4.397 124.122 119.800 -0.125 0.000 2.096 108 Q HA -0.018 4.322 4.340 0.000 0.000 0.197 108 Q C 0.143 176.118 176.000 -0.042 0.000 0.964 108 Q CA 0.893 56.598 55.803 -0.164 0.000 0.838 108 Q CB 0.480 29.177 28.738 -0.068 0.000 0.906 108 Q HN 0.803 nan 8.270 nan 0.000 0.444 109 S N -1.469 114.278 115.700 0.078 0.000 2.550 109 S HA 0.585 5.055 4.470 0.000 0.000 0.270 109 S C -1.308 173.299 174.600 0.012 0.000 1.145 109 S CA -0.986 57.262 58.200 0.081 0.000 0.852 109 S CB 1.501 64.809 63.200 0.181 0.000 1.119 109 S HN 0.273 nan 8.310 nan 0.000 0.465 110 F N 1.508 121.152 119.950 -0.511 0.000 2.581 110 F HA 0.799 5.326 4.527 0.000 0.000 0.311 110 F C -2.374 172.955 175.800 -0.785 0.000 1.113 110 F CA -0.919 56.827 58.000 -0.423 0.000 0.935 110 F CB 1.364 40.169 39.000 -0.325 0.000 1.232 110 F HN 0.682 nan 8.300 nan 0.000 0.445 111 F N 6.423 126.018 119.950 -0.593 0.000 2.585 111 F HA 0.365 4.892 4.527 0.000 0.000 0.319 111 F C -1.619 173.927 175.800 -0.424 0.000 1.165 111 F CA -0.948 56.823 58.000 -0.381 0.000 0.949 111 F CB 1.581 40.353 39.000 -0.379 0.000 1.218 111 F HN 0.426 nan 8.300 nan 0.000 0.453 112 Y N 3.189 123.445 120.300 -0.073 0.000 2.350 112 Y HA 0.733 5.284 4.550 0.000 0.000 0.338 112 Y C -0.651 175.263 175.900 0.023 0.000 0.961 112 Y CA -0.881 57.214 58.100 -0.009 0.000 1.100 112 Y CB 1.643 40.199 38.460 0.161 0.000 1.179 112 Y HN 0.636 nan 8.280 nan 0.000 0.454 113 S N 6.018 121.222 115.700 -0.825 0.000 2.596 113 S HA 0.961 5.431 4.470 0.000 0.000 0.270 113 S C -1.395 172.758 174.600 -0.745 0.000 1.155 113 S CA -1.165 56.545 58.200 -0.818 0.000 0.827 113 S CB 2.779 65.643 63.200 -0.559 0.000 1.130 113 S HN 1.045 nan 8.310 nan 0.000 0.467 114 R N 0.029 120.079 120.500 -0.750 0.000 2.728 114 R HA 0.482 4.822 4.340 0.000 0.000 0.259 114 R C -1.641 174.452 176.300 -0.345 0.000 1.057 114 R CA -1.035 54.824 56.100 -0.401 0.000 0.908 114 R CB 0.984 31.041 30.300 -0.406 0.000 1.259 114 R HN 0.751 nan 8.270 nan 0.000 0.472 115 K N 1.476 121.853 120.400 -0.039 0.000 2.138 115 K HA 0.120 4.440 4.320 0.000 0.000 0.251 115 K C -0.342 176.134 176.600 -0.206 0.000 1.015 115 K CA -0.274 56.039 56.287 0.043 0.000 0.917 115 K CB 0.545 33.172 32.500 0.211 0.000 1.021 115 K HN 0.782 nan 8.250 nan 0.000 0.485 116 N N 0.372 118.978 118.700 -0.157 0.000 2.416 116 N HA 0.009 4.749 4.740 0.000 0.000 0.246 116 N C -0.808 174.631 175.510 -0.118 0.000 1.260 116 N CA -0.225 52.756 53.050 -0.115 0.000 0.897 116 N CB 0.318 38.799 38.487 -0.010 0.000 1.110 116 N HN 0.226 nan 8.380 nan 0.000 0.439 117 F N 0.293 120.280 119.950 0.062 0.000 2.380 117 F HA 0.217 4.744 4.527 0.000 0.000 0.325 117 F C 1.817 177.604 175.800 -0.022 0.000 1.136 117 F CA -0.888 57.104 58.000 -0.013 0.000 1.171 117 F CB 0.820 39.805 39.000 -0.024 0.000 1.230 117 F HN 0.442 nan 8.300 nan 0.000 0.554 118 M N 0.369 120.068 119.600 0.165 0.000 2.288 118 M HA -0.002 4.478 4.480 0.000 0.000 0.266 118 M C 0.120 176.413 176.300 -0.013 0.000 1.072 118 M CA 1.659 56.995 55.300 0.060 0.000 1.132 118 M CB 0.074 32.690 32.600 0.027 0.000 1.386 118 M HN 0.372 nan 8.290 nan 0.000 0.432 119 K N -0.411 119.934 120.400 -0.092 0.000 2.827 119 K HA 0.239 4.559 4.320 0.000 0.000 0.186 119 K C -2.241 174.243 176.600 -0.193 0.000 1.093 119 K CA -1.251 54.882 56.287 -0.257 0.000 0.993 119 K CB 1.321 33.431 32.500 -0.650 0.000 1.199 119 K HN -0.174 nan 8.250 nan 0.000 0.598 120 P HA -0.257 nan 4.420 nan 0.000 0.216 120 P C 1.372 178.696 177.300 0.039 0.000 1.150 120 P CA 1.385 64.547 63.100 0.102 0.000 0.843 120 P CB 0.236 32.048 31.700 0.187 0.000 0.787 121 S N -2.092 113.636 115.700 0.047 0.000 2.469 121 S HA -0.192 4.278 4.470 0.000 0.000 0.238 121 S C 1.600 176.313 174.600 0.188 0.000 0.998 121 S CA 1.047 59.313 58.200 0.111 0.000 0.957 121 S CB -1.343 61.933 63.200 0.128 0.000 0.764 121 S HN 0.224 nan 8.310 nan 0.000 0.514 122 H N 1.264 120.280 119.070 -0.091 0.000 2.535 122 H HA 0.339 4.895 4.556 0.000 0.000 0.273 122 H C 0.936 176.174 175.328 -0.150 0.000 0.983 122 H CA 0.340 56.315 56.048 -0.122 0.000 1.238 122 H CB -0.224 29.443 29.762 -0.158 0.000 1.412 122 H HN 0.464 nan 8.280 nan 0.000 0.562 123 Q N 0.223 119.989 119.800 -0.058 0.000 2.368 123 Q HA 0.374 4.714 4.340 0.000 0.000 0.237 123 Q C 0.804 176.793 176.000 -0.020 0.000 0.987 123 Q CA -0.066 55.668 55.803 -0.115 0.000 0.896 123 Q CB 1.193 29.815 28.738 -0.195 0.000 1.241 123 Q HN 0.391 nan 8.270 nan 0.000 0.485 124 G N -0.125 108.674 108.800 -0.002 0.000 2.509 124 G HA2 0.322 4.282 3.960 0.000 0.000 0.328 124 G HA3 0.322 4.282 3.960 0.000 0.000 0.328 124 G C -1.294 173.649 174.900 0.072 0.000 1.194 124 G CA -0.559 44.567 45.100 0.044 0.000 0.967 124 G HN 0.526 nan 8.290 nan 0.000 0.488 125 Y N 1.745 122.025 120.300 -0.033 0.000 2.597 125 Y HA 0.282 4.832 4.550 0.000 0.000 0.336 125 Y C -1.353 174.449 175.900 -0.164 0.000 1.216 125 Y CA -1.169 56.880 58.100 -0.084 0.000 1.463 125 Y CB 1.335 39.760 38.460 -0.058 0.000 1.303 125 Y HN 0.287 nan 8.280 nan 0.000 0.576 126 P HA 0.093 nan 4.420 nan 0.000 0.248 126 P C -0.613 176.168 177.300 -0.865 0.000 1.708 126 P CA 0.517 62.762 63.100 -1.425 0.000 1.062 126 P CB 0.070 30.682 31.700 -1.814 0.000 1.562 127 H N -0.209 118.706 119.070 -0.257 0.000 2.487 127 H HA 0.304 4.860 4.556 0.000 0.000 0.290 127 H C 1.319 176.686 175.328 0.065 0.000 1.081 127 H CA -0.186 55.835 56.048 -0.046 0.000 1.116 127 H CB 0.410 30.175 29.762 0.006 0.000 1.560 127 H HN 0.193 nan 8.280 nan 0.000 0.548 128 R N 1.171 121.726 120.500 0.091 0.000 2.236 128 R HA -0.032 4.308 4.340 0.000 0.000 0.208 128 R C -0.202 176.179 176.300 0.135 0.000 1.036 128 R CA 0.688 56.855 56.100 0.112 0.000 1.001 128 R CB 0.148 30.500 30.300 0.087 0.000 0.896 128 R HN 0.466 nan 8.270 nan 0.000 0.464 129 N N -3.516 115.253 118.700 0.115 0.000 3.265 129 N HA -0.071 4.669 4.740 0.000 0.000 0.235 129 N C -0.326 175.209 175.510 0.041 0.000 1.343 129 N CA -0.698 52.402 53.050 0.084 0.000 0.904 129 N CB -0.130 38.391 38.487 0.056 0.000 1.492 129 N HN -0.265 nan 8.380 nan 0.000 0.504 130 F N 0.700 120.480 119.950 -0.282 0.000 2.161 130 F HA -0.085 4.442 4.527 0.000 0.000 0.300 130 F C 2.346 178.034 175.800 -0.187 0.000 1.089 130 F CA 1.844 59.619 58.000 -0.375 0.000 1.282 130 F CB -0.195 38.264 39.000 -0.900 0.000 1.010 130 F HN 0.808 nan 8.300 nan 0.000 0.485 131 Q N 0.774 120.465 119.800 -0.181 0.000 2.135 131 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 131 Q C 2.214 178.105 176.000 -0.182 0.000 0.981 131 Q CA 2.202 57.880 55.803 -0.208 0.000 0.856 131 Q CB -0.541 28.145 28.738 -0.087 0.000 0.902 131 Q HN 0.623 nan 8.270 nan 0.000 0.425 132 E N -0.352 119.777 120.200 -0.119 0.000 2.072 132 E HA -0.203 4.147 4.350 0.000 0.000 0.191 132 E C 1.644 178.129 176.600 -0.191 0.000 0.985 132 E CA 1.206 57.549 56.400 -0.096 0.000 0.801 132 E CB 0.015 29.684 29.700 -0.052 0.000 0.750 132 E HN 0.536 nan 8.360 nan 0.000 0.452 133 E N 0.273 120.325 120.200 -0.247 0.000 2.106 133 E HA -0.167 4.183 4.350 0.000 0.000 0.192 133 E C 2.165 178.562 176.600 -0.337 0.000 0.984 133 E CA 1.068 57.280 56.400 -0.313 0.000 0.806 133 E CB -0.045 29.596 29.700 -0.098 0.000 0.750 133 E HN 0.369 nan 8.360 nan 0.000 0.458 134 I N 1.341 121.660 120.570 -0.419 0.000 2.179 134 I HA -0.280 3.890 4.170 0.000 0.000 0.242 134 I C 2.193 178.208 176.117 -0.170 0.000 1.088 134 I CA 1.350 62.461 61.300 -0.315 0.000 1.357 134 I CB -0.273 37.509 38.000 -0.364 0.000 1.051 134 I HN 0.102 nan 8.210 nan 0.000 0.409 135 E N 0.300 120.416 120.200 -0.140 0.000 2.110 135 E HA -0.253 4.097 4.350 0.000 0.000 0.193 135 E C 2.055 178.607 176.600 -0.081 0.000 0.988 135 E CA 1.340 57.692 56.400 -0.081 0.000 0.804 135 E CB -0.191 29.484 29.700 -0.041 0.000 0.745 135 E HN 0.431 nan 8.360 nan 0.000 0.458 136 F N 1.170 120.966 119.950 -0.257 0.000 2.113 136 F HA -0.150 4.377 4.527 0.000 0.000 0.297 136 F C 1.914 177.521 175.800 -0.321 0.000 1.103 136 F CA 1.256 59.083 58.000 -0.287 0.000 1.248 136 F CB 0.003 38.749 39.000 -0.423 0.000 0.999 136 F HN -0.096 nan 8.300 nan 0.000 0.475 137 L N 0.096 121.194 121.223 -0.208 0.000 2.141 137 L HA -0.205 4.135 4.340 0.000 0.000 0.209 137 L C 2.009 178.737 176.870 -0.236 0.000 1.094 137 L CA 0.868 55.489 54.840 -0.366 0.000 0.763 137 L CB -0.796 40.721 42.059 -0.904 0.000 0.908 137 L HN 0.125 nan 8.230 nan 0.000 0.437 138 N N 0.345 118.967 118.700 -0.130 0.000 2.289 138 N HA -0.125 4.615 4.740 0.000 0.000 0.184 138 N C 1.743 177.171 175.510 -0.136 0.000 1.016 138 N CA 1.310 54.340 53.050 -0.033 0.000 0.872 138 N CB -0.145 38.331 38.487 -0.019 0.000 0.973 138 N HN 0.303 nan 8.380 nan 0.000 0.433 139 A N -0.235 122.438 122.820 -0.244 0.000 2.119 139 A HA 0.107 4.427 4.320 0.000 0.000 0.216 139 A C 2.025 179.393 177.584 -0.361 0.000 1.152 139 A CA 0.512 52.380 52.037 -0.283 0.000 0.708 139 A CB -0.157 18.643 19.000 -0.333 0.000 0.805 139 A HN 0.214 nan 8.150 nan 0.000 0.460 140 I N -2.671 117.608 120.570 -0.486 0.000 3.039 140 I HA 0.183 4.353 4.170 0.000 0.000 0.270 140 I C -0.148 175.533 176.117 -0.725 0.000 1.150 140 I CA 0.306 61.181 61.300 -0.708 0.000 1.448 140 I CB 0.220 37.588 38.000 -1.052 0.000 1.197 140 I HN 0.161 nan 8.210 nan 0.000 0.450 141 F N 1.702 121.541 119.950 -0.185 0.000 2.508 141 F HA 0.376 4.903 4.527 0.000 0.000 0.325 141 F C -1.686 174.043 175.800 -0.118 0.000 1.090 141 F CA -1.823 56.083 58.000 -0.157 0.000 0.945 141 F CB 1.207 40.087 39.000 -0.201 0.000 1.156 141 F HN -0.236 nan 8.300 nan 0.000 0.463 142 P HA -0.004 nan 4.420 nan 0.000 0.252 142 P C -0.166 177.109 177.300 -0.042 0.000 1.218 142 P CA 0.648 63.749 63.100 0.003 0.000 0.807 142 P CB 0.304 32.001 31.700 -0.005 0.000 1.072 143 N N 0.104 118.748 118.700 -0.093 0.000 2.467 143 N HA 0.153 4.893 4.740 0.000 0.000 0.278 143 N C 0.459 175.802 175.510 -0.279 0.000 1.306 143 N CA -0.438 52.488 53.050 -0.206 0.000 0.905 143 N CB -0.256 38.034 38.487 -0.330 0.000 1.236 143 N HN -0.149 nan 8.380 nan 0.000 0.509 144 G N -0.262 108.418 108.800 -0.201 0.000 2.467 144 G HA2 0.562 4.522 3.960 0.000 0.000 0.257 144 G HA3 0.562 4.522 3.960 0.000 0.000 0.257 144 G C -0.813 173.766 174.900 -0.534 0.000 1.227 144 G CA -0.427 44.415 45.100 -0.430 0.000 0.835 144 G HN 0.472 nan 8.290 nan 0.000 0.556 145 A N 0.534 122.913 122.820 -0.736 0.000 2.385 145 A HA 0.786 5.106 4.320 0.000 0.000 0.290 145 A C -0.023 177.183 177.584 -0.630 0.000 1.094 145 A CA -0.051 51.672 52.037 -0.523 0.000 0.729 145 A CB 1.211 20.093 19.000 -0.197 0.000 1.194 145 A HN 1.747 nan 8.150 nan 0.000 0.442 146 A N 2.054 124.507 122.820 -0.611 0.000 2.324 146 A HA 0.884 5.204 4.320 0.000 0.000 0.330 146 A C -1.098 176.255 177.584 -0.384 0.000 1.165 146 A CA -0.301 51.580 52.037 -0.259 0.000 0.813 146 A CB 0.506 19.449 19.000 -0.095 0.000 1.197 146 A HN 0.840 nan 8.150 nan 0.000 0.484 147 Y N -0.612 119.843 120.300 0.258 0.000 2.609 147 Y HA 0.617 5.167 4.550 0.000 0.000 0.342 147 Y C -0.118 175.872 175.900 0.149 0.000 1.058 147 Y CA -0.882 57.331 58.100 0.188 0.000 1.055 147 Y CB 2.136 40.682 38.460 0.142 0.000 1.292 147 Y HN 0.804 nan 8.280 nan 0.000 0.476 148 C N 4.349 123.803 119.300 0.258 0.000 2.432 148 C HA 0.713 5.173 4.460 0.000 0.000 0.334 148 C C -1.348 173.610 174.990 -0.053 0.000 1.155 148 C CA -0.815 58.223 59.018 0.033 0.000 1.335 148 C CB -0.672 27.139 27.740 0.118 0.000 1.964 148 C HN 0.687 nan 8.230 nan 0.000 0.444 149 M N 4.985 124.466 119.600 -0.199 0.000 2.318 149 M HA 0.621 5.102 4.480 0.000 0.000 0.347 149 M C 0.802 176.631 176.300 -0.785 0.000 1.175 149 M CA 0.780 55.844 55.300 -0.393 0.000 1.075 149 M CB 0.676 33.046 32.600 -0.383 0.000 1.614 149 M HN 1.270 nan 8.290 nan 0.000 0.456 150 G N 3.219 111.673 108.800 -0.578 0.000 2.698 150 G HA2 -0.172 3.788 3.960 0.000 0.000 0.225 150 G HA3 -0.172 3.788 3.960 0.000 0.000 0.225 150 G C -0.809 174.016 174.900 -0.125 0.000 1.345 150 G CA -0.956 43.967 45.100 -0.296 0.000 0.871 150 G HN 0.726 nan 8.290 nan 0.000 0.540 151 R N 0.226 120.707 120.500 -0.031 0.000 2.296 151 R HA 0.371 4.711 4.340 0.000 0.000 0.323 151 R C 1.911 178.193 176.300 -0.031 0.000 1.067 151 R CA -0.123 55.969 56.100 -0.013 0.000 0.946 151 R CB 0.389 30.700 30.300 0.018 0.000 0.991 151 R HN 0.555 nan 8.270 nan 0.000 0.448 152 M N 2.069 121.660 119.600 -0.015 0.000 2.267 152 M HA -0.185 4.295 4.480 0.000 0.000 0.263 152 M C 1.325 177.651 176.300 0.043 0.000 1.063 152 M CA 1.499 56.808 55.300 0.015 0.000 1.090 152 M CB -0.216 32.420 32.600 0.061 0.000 1.392 152 M HN 0.561 nan 8.290 nan 0.000 0.422 153 N N -0.862 117.861 118.700 0.037 0.000 2.322 153 N HA 0.044 4.785 4.740 0.000 0.000 0.194 153 N C 0.411 175.947 175.510 0.044 0.000 1.126 153 N CA 0.205 53.282 53.050 0.046 0.000 0.845 153 N CB 0.450 38.962 38.487 0.041 0.000 0.976 153 N HN 0.159 nan 8.380 nan 0.000 0.475 154 S N -0.251 115.470 115.700 0.036 0.000 3.952 154 S HA 0.247 4.717 4.470 0.000 0.000 0.293 154 S C -1.658 172.968 174.600 0.042 0.000 1.090 154 S CA -0.611 57.616 58.200 0.044 0.000 1.264 154 S CB -0.000 63.226 63.200 0.044 0.000 1.393 154 S HN 0.087 nan 8.310 nan 0.000 0.757 155 D N 1.203 121.642 120.400 0.064 0.000 2.371 155 D HA 0.440 5.080 4.640 0.000 0.000 0.256 155 D C 0.003 176.353 176.300 0.083 0.000 1.193 155 D CA 0.321 54.375 54.000 0.090 0.000 0.881 155 D CB 0.188 41.065 40.800 0.129 0.000 1.143 155 D HN 0.719 nan 8.370 nan 0.000 0.473 156 C N 1.438 120.731 119.300 -0.013 0.000 3.340 156 C HA 0.821 5.281 4.460 0.000 0.000 0.333 156 C C -1.708 173.146 174.990 -0.225 0.000 1.464 156 C CA -1.247 57.655 59.018 -0.194 0.000 1.337 156 C CB 0.453 27.974 27.740 -0.364 0.000 1.740 156 C HN 0.781 nan 8.230 nan 0.000 0.450 157 W N 0.708 121.600 121.300 -0.680 0.000 2.957 157 W HA 0.698 5.358 4.660 0.000 0.000 0.336 157 W C -1.970 174.146 176.519 -0.672 0.000 1.087 157 W CA -0.650 56.378 57.345 -0.528 0.000 1.235 157 W CB 1.236 30.593 29.460 -0.172 0.000 1.399 157 W HN 0.794 nan 8.180 nan 0.000 0.480 158 Y N 6.049 125.806 120.300 -0.906 0.000 2.361 158 Y HA 0.693 5.243 4.550 0.000 0.000 0.332 158 Y C -0.349 174.766 175.900 -1.308 0.000 1.101 158 Y CA -1.203 56.188 58.100 -1.180 0.000 1.137 158 Y CB 1.769 39.207 38.460 -1.704 0.000 1.207 158 Y HN 0.314 nan 8.280 nan 0.000 0.463 159 L N 3.668 124.551 121.223 -0.567 0.000 2.455 159 L HA 0.518 4.858 4.340 0.000 0.000 0.264 159 L C -2.216 174.849 176.870 0.325 0.000 0.968 159 L CA -0.922 53.742 54.840 -0.294 0.000 0.827 159 L CB 1.729 43.562 42.059 -0.377 0.000 1.317 159 L HN 0.638 nan 8.230 nan 0.000 0.407 160 Y N 3.467 123.927 120.300 0.268 0.000 2.338 160 Y HA 0.695 5.245 4.550 0.000 0.000 0.333 160 Y C -0.612 175.443 175.900 0.257 0.000 0.968 160 Y CA -0.146 58.157 58.100 0.338 0.000 1.123 160 Y CB 1.793 40.523 38.460 0.449 0.000 1.165 160 Y HN 0.781 nan 8.280 nan 0.000 0.452 161 T N 5.706 120.261 114.554 0.001 0.000 2.887 161 T HA 0.605 4.955 4.350 0.000 0.000 0.292 161 T C -1.497 173.052 174.700 -0.251 0.000 1.087 161 T CA -0.679 61.386 62.100 -0.059 0.000 1.009 161 T CB 0.937 69.638 68.868 -0.278 0.000 1.203 161 T HN 0.585 nan 8.240 nan 0.000 0.518 162 L N 2.569 123.613 121.223 -0.298 0.000 2.309 162 L HA 0.488 4.828 4.340 0.000 0.000 0.282 162 L C -0.549 176.051 176.870 -0.451 0.000 1.036 162 L CA -0.854 53.680 54.840 -0.510 0.000 0.806 162 L CB 1.448 43.052 42.059 -0.759 0.000 1.220 162 L HN 0.624 nan 8.230 nan 0.000 0.429 163 D N 2.644 122.769 120.400 -0.458 0.000 2.443 163 D HA 0.357 4.997 4.640 0.000 0.000 0.221 163 D C -0.657 175.450 176.300 -0.323 0.000 1.097 163 D CA -0.081 53.772 54.000 -0.246 0.000 0.865 163 D CB 0.434 41.158 40.800 -0.126 0.000 1.034 163 D HN 0.029 nan 8.370 nan 0.000 0.511 172 Q N 3.539 123.357 119.800 0.030 0.000 2.373 172 Q HA 0.499 4.839 4.340 0.000 0.000 0.255 172 Q C -2.538 173.484 176.000 0.037 0.000 0.980 172 Q CA -1.567 54.258 55.803 0.037 0.000 0.882 172 Q CB -0.330 28.438 28.738 0.050 0.000 1.249 172 Q HN 0.295 nan 8.270 nan 0.000 0.438 173 P HA 0.042 nan 4.420 nan 0.000 0.264 173 P C -1.343 176.001 177.300 0.074 0.000 1.193 173 P CA 0.476 63.602 63.100 0.043 0.000 0.763 173 P CB 0.558 32.282 31.700 0.040 0.000 0.810 174 D N 1.555 122.016 120.400 0.101 0.000 2.753 174 D HA 0.443 5.083 4.640 0.000 0.000 0.224 174 D C -1.550 174.891 176.300 0.235 0.000 1.213 174 D CA -0.348 53.755 54.000 0.171 0.000 0.833 174 D CB 1.237 42.184 40.800 0.246 0.000 1.607 174 D HN 0.233 nan 8.370 nan 0.000 0.463 175 Q N 0.960 120.874 119.800 0.191 0.000 2.527 175 Q HA 0.538 4.878 4.340 0.000 0.000 0.280 175 Q C -1.714 174.313 176.000 0.046 0.000 0.977 175 Q CA -0.764 55.142 55.803 0.173 0.000 0.837 175 Q CB 1.251 30.090 28.738 0.169 0.000 1.454 175 Q HN 0.360 nan 8.270 nan 0.000 0.387 176 T N 1.824 116.381 114.554 0.005 0.000 3.071 176 T HA 0.548 4.898 4.350 0.000 0.000 0.311 176 T C -1.235 173.397 174.700 -0.113 0.000 1.042 176 T CA -0.567 61.489 62.100 -0.074 0.000 1.028 176 T CB 1.270 70.091 68.868 -0.080 0.000 1.068 176 T HN 0.569 nan 8.240 nan 0.000 0.451 177 L N 2.644 123.735 121.223 -0.219 0.000 2.346 177 L HA 0.738 5.078 4.340 0.000 0.000 0.276 177 L C -0.713 176.094 176.870 -0.104 0.000 1.006 177 L CA -0.153 54.532 54.840 -0.258 0.000 0.817 177 L CB 1.481 43.275 42.059 -0.442 0.000 1.272 177 L HN 0.617 nan 8.230 nan 0.000 0.421 178 E N 5.243 125.404 120.200 -0.066 0.000 2.266 178 E HA 0.553 4.904 4.350 0.000 0.000 0.268 178 E C -1.350 175.269 176.600 0.031 0.000 0.879 178 E CA -0.586 55.825 56.400 0.018 0.000 0.762 178 E CB 2.630 32.353 29.700 0.039 0.000 1.199 178 E HN 0.541 nan 8.360 nan 0.000 0.422 179 I N 3.815 124.454 120.570 0.115 0.000 2.448 179 I HA 0.254 4.424 4.170 0.000 0.000 0.281 179 I C -0.895 175.233 176.117 0.018 0.000 1.027 179 I CA -0.447 60.882 61.300 0.048 0.000 1.111 179 I CB 0.960 38.940 38.000 -0.034 0.000 1.236 179 I HN 0.271 nan 8.210 nan 0.000 0.452 180 L N 6.914 128.164 121.223 0.044 0.000 2.276 180 L HA 0.580 4.920 4.340 0.000 0.000 0.286 180 L C -0.363 176.513 176.870 0.009 0.000 1.024 180 L CA -0.293 54.551 54.840 0.007 0.000 0.826 180 L CB 0.989 43.168 42.059 0.200 0.000 1.211 180 L HN 0.546 nan 8.230 nan 0.000 0.422 181 M N 2.051 121.523 119.600 -0.214 0.000 2.472 181 M HA 0.576 5.056 4.480 0.000 0.000 0.331 181 M C -0.344 175.929 176.300 -0.045 0.000 1.170 181 M CA -0.139 55.112 55.300 -0.081 0.000 1.009 181 M CB 2.314 34.813 32.600 -0.169 0.000 1.672 181 M HN 0.470 nan 8.290 nan 0.000 0.453 182 S N -0.026 115.755 115.700 0.136 0.000 2.685 182 S HA 0.411 4.882 4.470 0.000 0.000 0.282 182 S C -0.936 173.770 174.600 0.176 0.000 1.159 182 S CA -1.034 57.285 58.200 0.198 0.000 0.833 182 S CB 1.698 65.055 63.200 0.262 0.000 1.151 182 S HN 0.789 nan 8.310 nan 0.000 0.485 183 E N 0.338 120.638 120.200 0.165 0.000 2.252 183 E HA -0.207 4.143 4.350 0.000 0.000 0.218 183 E C -1.030 175.650 176.600 0.134 0.000 1.253 183 E CA 0.081 56.565 56.400 0.139 0.000 0.705 183 E CB -1.572 28.212 29.700 0.140 0.000 1.172 183 E HN 0.295 nan 8.360 nan 0.000 0.369 184 L N 0.459 121.757 121.223 0.125 0.000 2.436 184 L HA 0.156 4.496 4.340 0.000 0.000 0.265 184 L C 0.858 177.799 176.870 0.120 0.000 1.168 184 L CA 0.054 54.971 54.840 0.130 0.000 0.815 184 L CB 0.380 42.515 42.059 0.127 0.000 1.109 184 L HN 0.100 nan 8.230 nan 0.000 0.462 185 D N 1.919 122.393 120.400 0.123 0.000 2.487 185 D HA 0.003 4.643 4.640 0.000 0.000 0.243 185 D C -1.712 174.646 176.300 0.097 0.000 1.154 185 D CA -0.735 53.322 54.000 0.095 0.000 0.876 185 D CB 1.009 41.860 40.800 0.085 0.000 1.161 185 D HN 0.262 nan 8.370 nan 0.000 0.478 186 P HA -0.177 nan 4.420 nan 0.000 0.215 186 P C 0.863 178.193 177.300 0.050 0.000 1.153 186 P CA 1.653 64.786 63.100 0.055 0.000 0.853 186 P CB 0.076 31.789 31.700 0.022 0.000 0.788 187 A N -0.725 122.114 122.820 0.032 0.000 1.902 187 A HA -0.159 4.161 4.320 0.000 0.000 0.217 187 A C 2.338 179.941 177.584 0.031 0.000 1.181 187 A CA 1.801 53.845 52.037 0.012 0.000 0.623 187 A CB -1.708 17.291 19.000 -0.002 0.000 0.818 187 A HN 0.025 nan 8.150 nan 0.000 0.443 188 V N 0.004 119.962 119.914 0.073 0.000 2.295 188 V HA -0.280 3.840 4.120 0.000 0.000 0.246 188 V C 2.644 178.879 176.094 0.234 0.000 1.049 188 V CA 1.981 64.354 62.300 0.122 0.000 1.024 188 V CB -0.648 31.276 31.823 0.169 0.000 0.648 188 V HN 0.508 nan 8.190 nan 0.000 0.447 189 M N -0.379 119.388 119.600 0.277 0.000 2.279 189 M HA -0.133 4.347 4.480 0.000 0.000 0.264 189 M C 1.807 178.340 176.300 0.387 0.000 1.062 189 M CA 1.318 56.865 55.300 0.411 0.000 1.099 189 M CB -1.288 31.493 32.600 0.302 0.000 1.394 189 M HN 0.358 nan 8.290 nan 0.000 0.426 190 D N 0.386 120.890 120.400 0.172 0.000 2.263 190 D HA -0.140 4.500 4.640 0.000 0.000 0.208 190 D C 1.948 178.279 176.300 0.051 0.000 0.971 190 D CA 0.833 54.881 54.000 0.079 0.000 0.867 190 D CB -0.199 40.567 40.800 -0.056 0.000 0.929 190 D HN 0.519 nan 8.370 nan 0.000 0.492 191 Q N -0.774 118.943 119.800 -0.140 0.000 2.291 191 Q HA -0.042 4.299 4.340 0.000 0.000 0.205 191 Q C 0.739 176.395 176.000 -0.573 0.000 0.970 191 Q CA 0.612 56.144 55.803 -0.451 0.000 0.876 191 Q CB -0.024 28.225 28.738 -0.816 0.000 0.935 191 Q HN 0.356 nan 8.270 nan 0.000 0.455 192 F N -0.834 119.215 119.950 0.164 0.000 2.713 192 F HA 0.205 4.733 4.527 0.001 0.000 0.294 192 F C -0.354 175.516 175.800 0.116 0.000 1.152 192 F CA -0.458 57.623 58.000 0.134 0.000 1.385 192 F CB 0.270 39.328 39.000 0.096 0.000 0.981 192 F HN -0.082 nan 8.300 nan 0.000 0.514 193 Y N 0.416 120.794 120.300 0.130 0.000 2.352 193 Y HA 0.438 4.989 4.550 0.001 0.000 0.339 193 Y C 0.433 176.383 175.900 0.082 0.000 0.992 193 Y CA -1.600 56.571 58.100 0.118 0.000 1.100 193 Y CB 1.121 39.625 38.460 0.074 0.000 1.192 193 Y HN -0.070 nan 8.280 nan 0.000 0.458 194 M N 4.608 124.327 119.600 0.198 0.000 2.260 194 M HA 0.094 4.574 4.480 0.000 0.000 0.348 194 M C -0.620 175.752 176.300 0.120 0.000 1.342 194 M CA 1.085 56.466 55.300 0.136 0.000 1.040 194 M CB 0.139 32.804 32.600 0.107 0.000 1.810 194 M HN 0.516 nan 8.290 nan 0.000 0.453 195 K N 1.911 122.358 120.400 0.078 0.000 2.422 195 K HA 0.331 4.651 4.320 0.000 0.000 0.251 195 K C -1.357 175.265 176.600 0.036 0.000 0.933 195 K CA -1.105 55.213 56.287 0.053 0.000 0.798 195 K CB 1.713 34.233 32.500 0.033 0.000 1.238 195 K HN 0.497 nan 8.250 nan 0.000 0.428 196 D N 0.950 121.368 120.400 0.029 0.000 2.493 196 D HA 0.058 4.698 4.640 0.000 0.000 0.240 196 D C 1.222 177.531 176.300 0.015 0.000 1.142 196 D CA 1.429 55.442 54.000 0.022 0.000 0.872 196 D CB 0.834 41.645 40.800 0.018 0.000 1.173 196 D HN 0.837 nan 8.370 nan 0.000 0.467 197 G N 1.291 110.100 108.800 0.014 0.000 2.148 197 G HA2 -0.238 3.722 3.960 0.000 0.000 0.254 197 G HA3 -0.238 3.722 3.960 0.000 0.000 0.254 197 G C 0.106 175.011 174.900 0.009 0.000 0.981 197 G CA 0.212 45.318 45.100 0.009 0.000 0.670 197 G HN 0.489 nan 8.290 nan 0.000 0.528 198 V N 1.812 121.734 119.914 0.014 0.000 2.407 198 V HA 0.678 4.798 4.120 0.000 0.000 0.291 198 V C 0.791 176.900 176.094 0.025 0.000 1.018 198 V CA -0.088 62.220 62.300 0.013 0.000 0.842 198 V CB 1.346 33.173 31.823 0.007 0.000 0.996 198 V HN 0.705 nan 8.190 nan 0.000 0.426 199 T N 2.073 116.643 114.554 0.026 0.000 2.862 199 T HA 0.612 4.963 4.350 0.000 0.000 0.276 199 T C 1.409 176.147 174.700 0.063 0.000 0.974 199 T CA 0.132 62.252 62.100 0.034 0.000 0.966 199 T CB 1.809 70.691 68.868 0.023 0.000 1.072 199 T HN 0.688 nan 8.240 nan 0.000 0.538 200 A N 0.406 123.269 122.820 0.072 0.000 1.933 200 A HA -0.037 4.283 4.320 0.000 0.000 0.218 200 A C 2.346 180.023 177.584 0.155 0.000 1.175 200 A CA 1.879 54.000 52.037 0.141 0.000 0.628 200 A CB -0.955 18.081 19.000 0.060 0.000 0.814 200 A HN 0.966 nan 8.150 nan 0.000 0.444 201 K N -0.438 120.013 120.400 0.084 0.000 2.057 201 K HA -0.193 4.127 4.320 0.000 0.000 0.207 201 K C 1.356 177.999 176.600 0.072 0.000 1.049 201 K CA 1.659 57.991 56.287 0.075 0.000 0.931 201 K CB -0.181 32.344 32.500 0.042 0.000 0.714 201 K HN 0.405 nan 8.250 nan 0.000 0.440 202 D N 0.223 120.654 120.400 0.052 0.000 2.084 202 D HA -0.153 4.487 4.640 0.000 0.000 0.194 202 D C 1.990 178.302 176.300 0.020 0.000 0.990 202 D CA 1.237 55.253 54.000 0.028 0.000 0.826 202 D CB -0.307 40.501 40.800 0.012 0.000 0.971 202 D HN 0.036 nan 8.370 nan 0.000 0.453 203 V N 1.199 121.131 119.914 0.030 0.000 2.332 203 V HA -0.245 3.875 4.120 0.000 0.000 0.248 203 V C 2.539 178.641 176.094 0.013 0.000 1.055 203 V CA 1.980 64.263 62.300 -0.028 0.000 1.038 203 V CB -0.906 30.908 31.823 -0.014 0.000 0.651 203 V HN 0.224 nan 8.190 nan 0.000 0.450 204 T N -0.419 114.220 114.554 0.142 0.000 2.720 204 T HA -0.261 4.089 4.350 0.000 0.000 0.268 204 T C 2.027 176.795 174.700 0.114 0.000 1.037 204 T CA 2.024 64.237 62.100 0.189 0.000 1.144 204 T CB -0.231 68.788 68.868 0.252 0.000 0.864 204 T HN 0.450 nan 8.240 nan 0.000 0.444 205 R N 0.978 121.523 120.500 0.075 0.000 2.055 205 R HA -0.034 4.306 4.340 0.000 0.000 0.226 205 R C 2.264 178.568 176.300 0.008 0.000 1.135 205 R CA 1.451 57.580 56.100 0.048 0.000 0.959 205 R CB -0.101 30.221 30.300 0.038 0.000 0.854 205 R HN 0.429 nan 8.270 nan 0.000 0.431 206 E N 0.370 120.560 120.200 -0.017 0.000 2.204 206 E HA -0.132 4.218 4.350 0.000 0.000 0.195 206 E C 1.790 178.342 176.600 -0.079 0.000 0.990 206 E CA 1.467 57.838 56.400 -0.049 0.000 0.821 206 E CB 0.066 29.730 29.700 -0.060 0.000 0.750 206 E HN 0.462 nan 8.360 nan 0.000 0.477 207 S N -0.882 114.765 115.700 -0.088 0.000 2.496 207 S HA 0.114 4.584 4.470 0.000 0.000 0.224 207 S C 1.724 176.257 174.600 -0.111 0.000 0.996 207 S CA 0.421 58.553 58.200 -0.113 0.000 0.927 207 S CB 0.415 63.569 63.200 -0.076 0.000 0.774 207 S HN 0.382 nan 8.310 nan 0.000 0.524 208 G N 1.059 109.819 108.800 -0.067 0.000 2.176 208 G HA2 -0.239 3.721 3.960 0.000 0.000 0.232 208 G HA3 -0.239 3.721 3.960 0.000 0.000 0.232 208 G C 0.616 175.496 174.900 -0.034 0.000 0.986 208 G CA 0.241 45.296 45.100 -0.074 0.000 0.643 208 G HN 0.517 nan 8.290 nan 0.000 0.522 209 I N 0.216 120.807 120.570 0.034 0.000 2.179 209 I HA -0.139 4.031 4.170 0.000 0.000 0.242 209 I C 2.795 179.113 176.117 0.336 0.000 1.088 209 I CA 1.799 63.216 61.300 0.196 0.000 1.357 209 I CB -0.310 37.861 38.000 0.285 0.000 1.051 209 I HN 0.308 nan 8.210 nan 0.000 0.409 210 R N 1.030 121.689 120.500 0.264 0.000 2.103 210 R HA -0.228 4.112 4.340 0.000 0.000 0.242 210 R C 1.267 177.718 176.300 0.251 0.000 1.142 210 R CA 2.125 58.404 56.100 0.298 0.000 0.960 210 R CB -0.227 30.178 30.300 0.175 0.000 0.858 210 R HN 0.328 nan 8.270 nan 0.000 0.439 211 D N 0.405 120.876 120.400 0.118 0.000 2.363 211 D HA -0.032 4.608 4.640 0.000 0.000 0.226 211 D C 1.668 177.943 176.300 -0.041 0.000 1.020 211 D CA 0.275 54.295 54.000 0.034 0.000 0.892 211 D CB 0.110 40.908 40.800 -0.003 0.000 0.900 211 D HN 0.325 nan 8.370 nan 0.000 0.531 212 L N -0.244 120.948 121.223 -0.051 0.000 2.056 212 L HA -0.010 4.330 4.340 0.000 0.000 0.207 212 L C 0.957 177.610 176.870 -0.361 0.000 1.078 212 L CA 1.017 55.733 54.840 -0.205 0.000 0.749 212 L CB 0.099 42.053 42.059 -0.174 0.000 0.901 212 L HN -0.051 nan 8.230 nan 0.000 0.433 213 I N -0.316 119.944 120.570 -0.517 0.000 2.641 213 I HA 0.248 4.418 4.170 0.000 0.000 0.275 213 I C -2.411 173.612 176.117 -0.157 0.000 1.129 213 I CA -1.733 59.252 61.300 -0.524 0.000 1.094 213 I CB 1.482 38.781 38.000 -1.168 0.000 1.232 213 I HN -0.193 nan 8.210 nan 0.000 0.503 214 P HA 0.117 nan 4.420 nan 0.000 0.269 214 P C 0.936 178.273 177.300 0.062 0.000 1.217 214 P CA 0.625 63.743 63.100 0.029 0.000 0.783 214 P CB 0.628 32.325 31.700 -0.005 0.000 0.898 215 G N 0.232 109.087 108.800 0.092 0.000 2.143 215 G HA2 -0.205 3.755 3.960 0.000 0.000 0.248 215 G HA3 -0.205 3.755 3.960 0.000 0.000 0.248 215 G C 0.126 175.112 174.900 0.143 0.000 0.991 215 G CA -0.047 45.109 45.100 0.093 0.000 0.689 215 G HN 0.557 nan 8.290 nan 0.000 0.522 216 S N -0.869 114.964 115.700 0.222 0.000 2.578 216 S HA 0.633 5.103 4.470 0.000 0.000 0.283 216 S C 0.464 175.175 174.600 0.185 0.000 1.195 216 S CA -0.599 57.776 58.200 0.290 0.000 1.050 216 S CB 2.418 65.986 63.200 0.613 0.000 1.012 216 S HN 0.556 nan 8.310 nan 0.000 0.511 217 V N 3.990 123.983 119.914 0.133 0.000 2.461 217 V HA 0.353 4.473 4.120 0.000 0.000 0.275 217 V C -0.124 175.981 176.094 0.018 0.000 1.047 217 V CA -0.102 62.239 62.300 0.069 0.000 0.955 217 V CB 0.402 32.259 31.823 0.057 0.000 0.988 217 V HN 0.693 nan 8.190 nan 0.000 0.471 218 I N 4.032 124.594 120.570 -0.013 0.000 2.509 218 I HA 0.433 4.603 4.170 0.000 0.000 0.293 218 I C -0.857 175.206 176.117 -0.091 0.000 1.020 218 I CA -0.486 60.757 61.300 -0.094 0.000 1.088 218 I CB 2.150 40.104 38.000 -0.077 0.000 1.267 218 I HN 0.491 nan 8.210 nan 0.000 0.430 219 D N 5.653 125.968 120.400 -0.141 0.000 2.462 219 D HA 0.644 5.284 4.640 0.000 0.000 0.245 219 D C -1.021 175.163 176.300 -0.193 0.000 1.122 219 D CA -0.112 53.805 54.000 -0.138 0.000 0.864 219 D CB 1.609 42.327 40.800 -0.136 0.000 1.098 219 D HN 0.622 nan 8.370 nan 0.000 0.541 220 A N 2.699 125.409 122.820 -0.184 0.000 2.374 220 A HA 0.823 5.143 4.320 0.000 0.000 0.317 220 A C -0.488 176.923 177.584 -0.288 0.000 1.094 220 A CA -0.550 51.310 52.037 -0.294 0.000 0.765 220 A CB 1.760 20.643 19.000 -0.195 0.000 1.268 220 A HN 0.394 nan 8.150 nan 0.000 0.438 221 T N 2.803 117.098 114.554 -0.430 0.000 2.952 221 T HA 0.505 4.855 4.350 0.000 0.000 0.305 221 T C -0.706 173.774 174.700 -0.366 0.000 1.064 221 T CA -0.479 61.389 62.100 -0.386 0.000 1.008 221 T CB 1.162 69.730 68.868 -0.499 0.000 1.078 221 T HN 0.574 nan 8.240 nan 0.000 0.459 222 M N 2.992 122.468 119.600 -0.207 0.000 2.238 222 M HA 0.503 4.984 4.480 0.000 0.000 0.350 222 M C -0.932 175.268 176.300 -0.168 0.000 1.138 222 M CA -0.569 54.733 55.300 0.004 0.000 1.040 222 M CB 0.862 33.531 32.600 0.116 0.000 1.639 222 M HN 0.524 nan 8.290 nan 0.000 0.451 223 F N 1.484 121.476 119.950 0.069 0.000 2.378 223 F HA 0.315 4.842 4.527 -0.000 0.000 0.325 223 F C 0.970 176.791 175.800 0.034 0.000 1.097 223 F CA -0.325 57.698 58.000 0.039 0.000 1.079 223 F CB 0.746 39.766 39.000 0.033 0.000 1.240 223 F HN 0.527 nan 8.300 nan 0.000 0.519 224 N N 2.652 121.476 118.700 0.208 0.000 2.422 224 N HA 0.285 5.025 4.740 0.000 0.000 0.266 224 N C -1.560 174.025 175.510 0.126 0.000 1.007 224 N CA -1.404 51.724 53.050 0.130 0.000 0.941 224 N CB 1.092 39.634 38.487 0.092 0.000 1.115 224 N HN 0.409 nan 8.380 nan 0.000 0.492 225 P HA 0.139 nan 4.420 nan 0.000 0.245 225 P C -0.160 177.167 177.300 0.046 0.000 1.203 225 P CA 0.082 63.241 63.100 0.099 0.000 0.792 225 P CB 0.042 31.818 31.700 0.126 0.000 0.997 226 C N -2.676 116.600 119.300 -0.041 0.000 3.291 226 C HA 0.928 5.388 4.460 0.000 0.000 0.316 226 C C -0.113 174.881 174.990 0.006 0.000 1.391 226 C CA -0.108 58.771 59.018 -0.232 0.000 1.394 226 C CB 1.376 28.528 27.740 -0.980 0.000 1.744 226 C HN 0.544 nan 8.230 nan 0.000 0.461 227 G N -0.053 108.796 108.800 0.082 0.000 2.592 227 G HA2 0.433 4.393 3.960 0.000 0.000 0.685 227 G HA3 0.433 4.393 3.960 0.000 0.000 0.685 227 G C -1.658 173.551 174.900 0.515 0.000 1.278 227 G CA -0.117 45.132 45.100 0.248 0.000 0.822 227 G HN 2.367 nan 8.290 nan 0.000 0.652 228 Y N 0.492 120.978 120.300 0.310 0.000 2.519 228 Y HA 0.725 5.275 4.550 0.000 0.000 0.336 228 Y C -0.516 175.524 175.900 0.233 0.000 1.089 228 Y CA -0.410 57.861 58.100 0.286 0.000 1.025 228 Y CB 2.160 40.758 38.460 0.229 0.000 1.318 228 Y HN 1.019 nan 8.280 nan 0.000 0.452 229 S N 5.505 121.041 115.700 -0.274 0.000 2.540 229 S HA 0.794 5.264 4.470 0.000 0.000 0.275 229 S C -1.414 172.798 174.600 -0.647 0.000 1.123 229 S CA -0.707 57.337 58.200 -0.259 0.000 0.907 229 S CB 1.647 64.999 63.200 0.253 0.000 1.081 229 S HN 0.745 nan 8.310 nan 0.000 0.476 230 M N 1.444 120.724 119.600 -0.533 0.000 2.520 230 M HA 0.714 5.194 4.480 0.000 0.000 0.280 230 M C -1.937 174.168 176.300 -0.325 0.000 1.232 230 M CA -0.514 54.538 55.300 -0.413 0.000 0.892 230 M CB 1.428 33.841 32.600 -0.312 0.000 1.728 230 M HN 0.257 nan 8.290 nan 0.000 0.475 231 N N 0.584 119.116 118.700 -0.280 0.000 2.258 231 N HA 0.869 5.609 4.740 0.000 0.000 0.299 231 N C -1.280 174.027 175.510 -0.340 0.000 1.047 231 N CA -0.266 52.680 53.050 -0.173 0.000 0.814 231 N CB 2.421 40.824 38.487 -0.139 0.000 1.413 231 N HN 1.073 nan 8.380 nan 0.000 0.478 232 G N 0.427 108.929 108.800 -0.496 0.000 2.571 232 G HA2 0.786 4.746 3.960 0.000 0.000 0.304 232 G HA3 0.786 4.746 3.960 0.000 0.000 0.304 232 G C -0.963 173.889 174.900 -0.079 0.000 1.314 232 G CA -0.449 44.233 45.100 -0.697 0.000 0.975 232 G HN 0.353 nan 8.290 nan 0.000 0.485 233 M N 1.175 120.860 119.600 0.143 0.000 2.371 233 M HA 0.387 4.867 4.480 0.000 0.000 0.287 233 M C -0.745 175.698 176.300 0.240 0.000 1.149 233 M CA -0.767 54.684 55.300 0.251 0.000 0.929 233 M CB 3.215 35.942 32.600 0.212 0.000 1.683 233 M HN 0.253 nan 8.290 nan 0.000 0.470 234 K N 0.391 120.923 120.400 0.221 0.000 2.156 234 K HA 0.426 4.746 4.320 0.000 0.000 0.250 234 K C 0.862 177.534 176.600 0.120 0.000 0.955 234 K CA -0.303 56.080 56.287 0.158 0.000 0.855 234 K CB 1.910 34.486 32.500 0.126 0.000 1.101 234 K HN 0.852 nan 8.250 nan 0.000 0.434 235 S N 0.285 116.040 115.700 0.093 0.000 2.419 235 S HA -0.185 4.285 4.470 0.000 0.000 0.235 235 S C 1.157 175.800 174.600 0.072 0.000 1.019 235 S CA 1.778 60.025 58.200 0.077 0.000 0.982 235 S CB -0.368 62.869 63.200 0.061 0.000 0.789 235 S HN 0.761 nan 8.310 nan 0.000 0.490 236 D N 0.583 121.023 120.400 0.067 0.000 2.363 236 D HA 0.237 4.877 4.640 0.000 0.000 0.226 236 D C 1.385 177.727 176.300 0.069 0.000 1.020 236 D CA 0.682 54.717 54.000 0.058 0.000 0.892 236 D CB -0.657 40.168 40.800 0.043 0.000 0.900 236 D HN 0.641 nan 8.370 nan 0.000 0.531 237 G N -0.923 107.931 108.800 0.090 0.000 2.179 237 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 237 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 237 G C 0.383 175.356 174.900 0.121 0.000 0.990 237 G CA 0.083 45.247 45.100 0.107 0.000 0.646 237 G HN 0.435 nan 8.290 nan 0.000 0.517 238 T N 1.464 116.075 114.554 0.094 0.000 2.916 238 T HA 0.514 4.864 4.350 0.000 0.000 0.303 238 T C -0.073 174.708 174.700 0.136 0.000 1.025 238 T CA 0.973 63.104 62.100 0.051 0.000 1.142 238 T CB 0.571 69.453 68.868 0.023 0.000 0.947 238 T HN 0.851 nan 8.240 nan 0.000 0.544 239 Y N 1.013 121.324 120.300 0.018 0.000 2.570 239 Y HA 0.844 5.394 4.550 0.000 0.000 0.345 239 Y C -1.478 174.478 175.900 0.092 0.000 1.014 239 Y CA -1.928 56.158 58.100 -0.023 0.000 1.063 239 Y CB 1.473 39.617 38.460 -0.526 0.000 1.272 239 Y HN 0.736 nan 8.280 nan 0.000 0.477 240 W N 0.883 122.113 121.300 -0.116 0.000 3.296 240 W HA 0.635 5.295 4.660 -0.000 0.000 0.314 240 W C -2.322 174.217 176.519 0.032 0.000 1.238 240 W CA -1.151 56.054 57.345 -0.233 0.000 1.193 240 W CB 1.260 30.555 29.460 -0.274 0.000 1.383 240 W HN 0.911 nan 8.180 nan 0.000 0.545 241 T N 2.339 116.942 114.554 0.082 0.000 2.956 241 T HA 0.734 5.085 4.350 0.000 0.000 0.312 241 T C -1.607 173.063 174.700 -0.050 0.000 1.151 241 T CA -0.368 61.759 62.100 0.044 0.000 1.024 241 T CB 1.310 70.366 68.868 0.313 0.000 1.140 241 T HN 0.422 nan 8.240 nan 0.000 0.473 242 I N 4.546 125.003 120.570 -0.187 0.000 2.569 242 I HA 0.468 4.638 4.170 0.000 0.000 0.290 242 I C -0.775 175.082 176.117 -0.432 0.000 1.088 242 I CA -0.905 60.329 61.300 -0.109 0.000 1.047 242 I CB 2.035 40.144 38.000 0.182 0.000 1.237 242 I HN 0.604 nan 8.210 nan 0.000 0.421 243 H N 6.833 125.934 119.070 0.051 0.000 2.689 243 H HA 0.580 5.136 4.556 0.000 0.000 0.346 243 H C -1.005 174.315 175.328 -0.013 0.000 1.037 243 H CA -0.492 55.593 56.048 0.062 0.000 1.234 243 H CB 2.614 32.424 29.762 0.080 0.000 1.572 243 H HN 0.371 nan 8.280 nan 0.000 0.524 244 I N 2.255 122.876 120.570 0.085 0.000 2.436 244 I HA 0.175 4.345 4.170 0.000 0.000 0.289 244 I C -0.019 176.127 176.117 0.049 0.000 1.010 244 I CA -0.415 60.845 61.300 -0.067 0.000 1.098 244 I CB 2.124 39.892 38.000 -0.387 0.000 1.266 244 I HN 0.392 nan 8.210 nan 0.000 0.434 245 T N 7.363 121.969 114.554 0.085 0.000 2.963 245 T HA 0.258 4.608 4.350 0.000 0.000 0.343 245 T C -1.737 173.019 174.700 0.094 0.000 1.146 245 T CA -1.066 61.114 62.100 0.133 0.000 1.016 245 T CB 1.200 70.220 68.868 0.254 0.000 1.046 245 T HN 0.466 nan 8.240 nan 0.000 0.496 246 P HA 0.043 nan 4.420 nan 0.000 0.236 246 P C 0.034 177.399 177.300 0.109 0.000 1.177 246 P CA 0.210 63.388 63.100 0.130 0.000 0.773 246 P CB 0.345 32.177 31.700 0.220 0.000 0.878 247 E N 2.518 122.672 120.200 -0.076 0.000 2.558 247 E HA -0.037 4.313 4.350 0.000 0.000 0.255 247 E C -1.168 175.228 176.600 -0.341 0.000 0.968 247 E CA -0.874 55.368 56.400 -0.263 0.000 0.939 247 E CB -0.015 29.221 29.700 -0.773 0.000 0.921 247 E HN 0.277 nan 8.360 nan 0.000 0.477 248 P HA -0.202 nan 4.420 nan 0.000 0.218 248 P C 0.238 177.463 177.300 -0.125 0.000 1.148 248 P CA 1.267 64.311 63.100 -0.094 0.000 0.822 248 P CB 0.378 32.058 31.700 -0.033 0.000 0.784 249 E N -0.686 119.374 120.200 -0.233 0.000 2.347 249 E HA -0.052 4.298 4.350 0.000 0.000 0.196 249 E C 0.556 177.220 176.600 0.107 0.000 1.008 249 E CA 0.817 57.190 56.400 -0.045 0.000 0.852 249 E CB -0.577 29.180 29.700 0.096 0.000 0.783 249 E HN 0.544 nan 8.360 nan 0.000 0.505 250 F N -2.097 117.909 119.950 0.093 0.000 2.413 250 F HA 0.321 4.849 4.527 0.001 0.000 0.377 250 F C -0.348 175.527 175.800 0.126 0.000 1.427 250 F CA -1.263 56.792 58.000 0.092 0.000 1.050 250 F CB -0.723 38.312 39.000 0.059 0.000 1.526 250 F HN -0.181 nan 8.300 nan 0.000 0.495 251 S N 0.742 116.491 115.700 0.082 0.000 2.558 251 S HA 0.407 4.877 4.470 0.000 0.000 0.288 251 S C -0.891 173.867 174.600 0.262 0.000 1.318 251 S CA 0.059 58.334 58.200 0.125 0.000 1.056 251 S CB 1.160 64.409 63.200 0.082 0.000 0.853 251 S HN 0.642 nan 8.310 nan 0.000 0.505 252 Y N 1.229 121.573 120.300 0.073 0.000 2.480 252 Y HA 0.540 5.090 4.550 -0.000 0.000 0.329 252 Y C -1.802 174.081 175.900 -0.028 0.000 1.127 252 Y CA -0.930 57.203 58.100 0.055 0.000 1.037 252 Y CB 1.344 39.867 38.460 0.105 0.000 1.320 252 Y HN 0.690 nan 8.280 nan 0.000 0.446 253 V N 4.975 124.449 119.914 -0.734 0.000 2.623 253 V HA 0.597 4.717 4.120 0.000 0.000 0.304 253 V C -0.967 174.634 176.094 -0.820 0.000 1.054 253 V CA -0.501 61.376 62.300 -0.704 0.000 0.882 253 V CB 1.960 33.283 31.823 -0.835 0.000 1.002 253 V HN 0.827 nan 8.190 nan 0.000 0.424 254 S N 4.183 119.605 115.700 -0.463 0.000 2.503 254 S HA 0.866 5.336 4.470 0.000 0.000 0.301 254 S C -1.120 173.475 174.600 -0.009 0.000 1.087 254 S CA -0.597 57.488 58.200 -0.193 0.000 1.042 254 S CB 2.019 65.273 63.200 0.090 0.000 1.043 254 S HN 0.728 nan 8.310 nan 0.000 0.489 255 F N 1.396 121.292 119.950 -0.090 0.000 2.539 255 F HA 0.678 5.205 4.527 0.000 0.000 0.318 255 F C -0.627 175.200 175.800 0.045 0.000 1.135 255 F CA -0.422 57.580 58.000 0.003 0.000 0.915 255 F CB 1.597 40.590 39.000 -0.012 0.000 1.176 255 F HN 0.906 nan 8.300 nan 0.000 0.440 256 E N 4.142 124.006 120.200 -0.560 0.000 2.314 256 E HA 0.577 4.927 4.350 0.000 0.000 0.272 256 E C -1.802 174.442 176.600 -0.594 0.000 0.884 256 E CA -0.576 55.601 56.400 -0.372 0.000 0.753 256 E CB 2.434 32.112 29.700 -0.036 0.000 1.213 256 E HN 0.738 nan 8.360 nan 0.000 0.432 257 T N 1.378 115.630 114.554 -0.502 0.000 2.886 257 T HA 0.210 4.560 4.350 0.000 0.000 0.330 257 T C -0.998 173.365 174.700 -0.562 0.000 1.488 257 T CA -0.598 61.121 62.100 -0.635 0.000 1.054 257 T CB 0.813 69.418 68.868 -0.438 0.000 1.348 257 T HN 0.603 nan 8.240 nan 0.000 0.489 258 N N 2.939 121.192 118.700 -0.745 0.000 2.234 258 N HA 0.148 4.888 4.740 0.000 0.000 0.227 258 N C 0.183 175.595 175.510 -0.163 0.000 1.151 258 N CA -0.422 52.407 53.050 -0.368 0.000 0.865 258 N CB -0.247 38.062 38.487 -0.297 0.000 1.066 258 N HN 0.439 nan 8.380 nan 0.000 0.515 259 L N 1.553 122.688 121.223 -0.146 0.000 2.601 259 L HA 0.092 4.432 4.340 0.000 0.000 0.277 259 L C 0.363 177.280 176.870 0.079 0.000 1.219 259 L CA 0.195 55.008 54.840 -0.044 0.000 0.915 259 L CB 0.371 42.393 42.059 -0.062 0.000 1.160 259 L HN 0.161 nan 8.230 nan 0.000 0.494 260 S N 4.735 120.450 115.700 0.025 0.000 2.505 260 S HA 0.414 4.884 4.470 0.000 0.000 0.276 260 S C -0.467 174.072 174.600 -0.102 0.000 1.274 260 S CA -0.562 57.653 58.200 0.026 0.000 1.053 260 S CB 0.112 63.316 63.200 0.007 0.000 0.919 260 S HN 0.725 nan 8.310 nan 0.000 0.490 261 Q N 2.765 122.412 119.800 -0.255 0.000 2.377 261 Q HA 0.296 4.636 4.340 0.000 0.000 0.279 261 Q C 0.470 176.219 176.000 -0.419 0.000 1.049 261 Q CA -0.657 54.851 55.803 -0.491 0.000 0.825 261 Q CB 1.554 29.677 28.738 -1.024 0.000 1.401 261 Q HN 0.641 nan 8.270 nan 0.000 0.404 262 T N 0.125 114.506 114.554 -0.288 0.000 2.904 262 T HA -0.010 4.340 4.350 0.000 0.000 0.267 262 T C 0.642 175.223 174.700 -0.197 0.000 1.059 262 T CA 1.175 63.166 62.100 -0.180 0.000 1.137 262 T CB 0.175 68.968 68.868 -0.124 0.000 0.879 262 T HN 0.423 nan 8.240 nan 0.000 0.467 263 S N -0.814 114.707 115.700 -0.299 0.000 2.546 263 S HA 0.426 4.896 4.470 0.000 0.000 0.272 263 S C -0.834 173.545 174.600 -0.368 0.000 1.140 263 S CA -0.758 57.306 58.200 -0.226 0.000 0.920 263 S CB 0.785 63.909 63.200 -0.126 0.000 1.083 263 S HN 0.231 nan 8.310 nan 0.000 0.476 264 Y N 2.186 122.442 120.300 -0.073 0.000 2.466 264 Y HA 0.145 4.696 4.550 0.000 0.000 0.272 264 Y C 1.620 177.456 175.900 -0.107 0.000 1.169 264 Y CA -0.150 57.898 58.100 -0.087 0.000 1.285 264 Y CB 0.117 38.529 38.460 -0.081 0.000 1.078 264 Y HN 0.606 nan 8.280 nan 0.000 0.523 265 D N 0.599 120.987 120.400 -0.020 0.000 2.106 265 D HA -0.204 4.436 4.640 0.000 0.000 0.191 265 D C 1.508 177.750 176.300 -0.095 0.000 0.997 265 D CA 1.696 55.663 54.000 -0.055 0.000 0.834 265 D CB -0.161 40.605 40.800 -0.056 0.000 0.956 265 D HN 0.326 nan 8.370 nan 0.000 0.448 266 D N 0.098 120.432 120.400 -0.109 0.000 2.104 266 D HA -0.124 4.516 4.640 0.000 0.000 0.194 266 D C 2.179 178.389 176.300 -0.149 0.000 0.994 266 D CA 0.366 54.290 54.000 -0.127 0.000 0.830 266 D CB -0.437 40.285 40.800 -0.129 0.000 0.959 266 D HN 0.107 nan 8.370 nan 0.000 0.452 267 L N 0.841 121.980 121.223 -0.139 0.000 2.046 267 L HA -0.079 4.261 4.340 0.000 0.000 0.208 267 L C 2.177 178.904 176.870 -0.237 0.000 1.077 267 L CA 1.239 55.980 54.840 -0.165 0.000 0.747 267 L CB -0.464 41.555 42.059 -0.066 0.000 0.896 267 L HN 0.016 nan 8.230 nan 0.000 0.432 268 I N -0.876 119.581 120.570 -0.188 0.000 2.179 268 I HA -0.336 3.834 4.170 0.000 0.000 0.242 268 I C 2.674 178.577 176.117 -0.356 0.000 1.088 268 I CA 1.403 62.534 61.300 -0.281 0.000 1.357 268 I CB -0.350 37.527 38.000 -0.206 0.000 1.051 268 I HN 0.309 nan 8.210 nan 0.000 0.409 269 R N 1.662 121.999 120.500 -0.271 0.000 2.148 269 R HA -0.266 4.074 4.340 0.000 0.000 0.230 269 R C 2.292 178.431 176.300 -0.267 0.000 1.120 269 R CA 2.279 58.227 56.100 -0.253 0.000 0.902 269 R CB -0.187 30.008 30.300 -0.175 0.000 0.839 269 R HN 0.124 nan 8.270 nan 0.000 0.431 270 K N -0.309 119.947 120.400 -0.241 0.000 2.034 270 K HA -0.164 4.157 4.320 0.000 0.000 0.214 270 K C 2.034 178.456 176.600 -0.297 0.000 1.051 270 K CA 1.935 58.078 56.287 -0.239 0.000 0.931 270 K CB -0.533 31.835 32.500 -0.221 0.000 0.715 270 K HN 0.053 nan 8.250 nan 0.000 0.446 271 V N 0.832 120.523 119.914 -0.372 0.000 2.278 271 V HA -0.277 3.844 4.120 0.000 0.000 0.251 271 V C 2.176 178.102 176.094 -0.281 0.000 1.062 271 V CA 1.854 63.917 62.300 -0.394 0.000 1.038 271 V CB -0.465 30.986 31.823 -0.621 0.000 0.646 271 V HN 0.147 nan 8.190 nan 0.000 0.447 272 V N -0.340 119.341 119.914 -0.389 0.000 2.515 272 V HA -0.240 3.880 4.120 0.000 0.000 0.250 272 V C 2.419 178.388 176.094 -0.209 0.000 1.058 272 V CA 2.122 64.178 62.300 -0.406 0.000 1.064 272 V CB -0.514 30.896 31.823 -0.689 0.000 0.675 272 V HN 0.686 nan 8.190 nan 0.000 0.461 273 E N 0.048 120.124 120.200 -0.207 0.000 2.107 273 E HA -0.152 4.198 4.350 0.000 0.000 0.191 273 E C 2.206 178.699 176.600 -0.178 0.000 0.982 273 E CA 1.245 57.558 56.400 -0.145 0.000 0.809 273 E CB 0.126 29.741 29.700 -0.143 0.000 0.756 273 E HN 0.438 nan 8.360 nan 0.000 0.459 274 V N 0.272 120.008 119.914 -0.296 0.000 2.307 274 V HA -0.203 3.917 4.120 0.000 0.000 0.245 274 V C 1.836 177.630 176.094 -0.501 0.000 1.045 274 V CA 1.684 63.703 62.300 -0.468 0.000 1.024 274 V CB -0.452 30.919 31.823 -0.753 0.000 0.651 274 V HN 0.289 nan 8.190 nan 0.000 0.449 275 F N -0.629 119.275 119.950 -0.078 0.000 2.619 275 F HA 0.230 4.757 4.527 -0.000 0.000 0.293 275 F C 1.233 177.026 175.800 -0.012 0.000 1.119 275 F CA -0.067 57.908 58.000 -0.043 0.000 1.445 275 F CB -0.110 38.828 39.000 -0.103 0.000 1.119 275 F HN -0.039 nan 8.300 nan 0.000 0.573 276 K N 0.758 121.224 120.400 0.110 0.000 3.451 276 K HA -0.176 4.144 4.320 0.000 0.000 0.273 276 K C -2.684 174.029 176.600 0.187 0.000 0.944 276 K CA -0.147 56.220 56.287 0.133 0.000 0.734 276 K CB -1.630 30.926 32.500 0.093 0.000 1.437 276 K HN 0.199 nan 8.250 nan 0.000 0.454 277 P HA 0.013 nan 4.420 nan 0.000 0.276 277 P C 0.800 178.329 177.300 0.382 0.000 1.244 277 P CA 0.101 63.346 63.100 0.241 0.000 0.801 277 P CB 1.244 33.046 31.700 0.171 0.000 1.006 278 G N 1.719 110.695 108.800 0.294 0.000 2.494 278 G HA2 0.010 3.970 3.960 0.000 0.000 0.216 278 G HA3 0.010 3.970 3.960 0.000 0.000 0.216 278 G C 0.369 175.489 174.900 0.366 0.000 1.140 278 G CA 0.245 45.501 45.100 0.259 0.000 0.801 278 G HN 0.678 nan 8.290 nan 0.000 0.536 279 K N -1.223 119.412 120.400 0.392 0.000 2.575 279 K HA 0.631 4.951 4.320 0.000 0.000 0.279 279 K C -1.465 175.362 176.600 0.378 0.000 0.969 279 K CA -1.136 55.363 56.287 0.353 0.000 0.868 279 K CB 1.844 34.466 32.500 0.203 0.000 1.457 279 K HN 0.264 nan 8.250 nan 0.000 0.426 280 F N -1.494 118.517 119.950 0.102 0.000 2.744 280 F HA 0.651 5.178 4.527 0.000 0.000 0.311 280 F C -1.731 174.073 175.800 0.007 0.000 1.144 280 F CA -1.099 56.910 58.000 0.015 0.000 0.938 280 F CB 0.984 39.924 39.000 -0.101 0.000 1.292 280 F HN 0.438 nan 8.300 nan 0.000 0.444 281 V N -0.502 119.479 119.914 0.111 0.000 3.001 281 V HA 0.997 5.117 4.120 0.000 0.000 0.314 281 V C -0.681 175.383 176.094 -0.050 0.000 1.099 281 V CA -0.208 62.009 62.300 -0.138 0.000 0.989 281 V CB 1.377 33.132 31.823 -0.115 0.000 1.040 281 V HN 1.411 nan 8.190 nan 0.000 0.434 282 T N -0.329 114.056 114.554 -0.283 0.000 2.900 282 T HA 0.842 5.192 4.350 0.000 0.000 0.295 282 T C -0.326 174.114 174.700 -0.434 0.000 1.044 282 T CA -0.020 61.944 62.100 -0.226 0.000 0.995 282 T CB 1.688 70.483 68.868 -0.122 0.000 1.072 282 T HN 1.640 nan 8.240 nan 0.000 0.473 283 T N 0.611 114.925 114.554 -0.401 0.000 2.886 283 T HA 0.718 5.068 4.350 0.000 0.000 0.292 283 T C -1.188 173.225 174.700 -0.479 0.000 1.012 283 T CA -0.896 60.858 62.100 -0.577 0.000 0.982 283 T CB 1.582 70.064 68.868 -0.644 0.000 1.018 283 T HN 0.816 nan 8.240 nan 0.000 0.451 284 L N 2.701 123.496 121.223 -0.714 0.000 2.476 284 L HA 0.775 5.115 4.340 0.000 0.000 0.269 284 L C -2.084 174.554 176.870 -0.386 0.000 0.965 284 L CA -0.825 53.737 54.840 -0.464 0.000 0.845 284 L CB 1.427 43.215 42.059 -0.451 0.000 1.259 284 L HN 0.800 nan 8.230 nan 0.000 0.403 285 F N 4.451 124.356 119.950 -0.075 0.000 2.469 285 F HA 0.799 5.326 4.527 0.000 0.000 0.332 285 F C -0.259 175.631 175.800 0.150 0.000 1.103 285 F CA -0.646 57.418 58.000 0.108 0.000 0.979 285 F CB 2.237 41.190 39.000 -0.078 0.000 1.137 285 F HN 0.153 nan 8.300 nan 0.000 0.463 286 V N 3.566 123.768 119.914 0.480 0.000 2.711 286 V HA 0.289 4.409 4.120 0.000 0.000 0.304 286 V C -0.717 175.556 176.094 0.297 0.000 1.097 286 V CA -1.066 61.439 62.300 0.342 0.000 0.906 286 V CB 1.787 33.717 31.823 0.177 0.000 1.015 286 V HN 0.798 nan 8.190 nan 0.000 0.427 287 N N 3.269 122.029 118.700 0.101 0.000 2.405 287 N HA 0.192 4.932 4.740 0.000 0.000 0.269 287 N C 0.823 176.293 175.510 -0.067 0.000 1.249 287 N CA -0.559 52.357 53.050 -0.223 0.000 0.974 287 N CB 0.765 38.908 38.487 -0.573 0.000 1.204 287 N HN 0.681 nan 8.380 nan 0.000 0.565 288 Q N -0.693 119.057 119.800 -0.083 0.000 2.224 288 Q HA -0.022 4.318 4.340 0.000 0.000 0.203 288 Q C 0.685 176.677 176.000 -0.013 0.000 0.970 288 Q CA 1.202 56.988 55.803 -0.028 0.000 0.865 288 Q CB 0.008 28.732 28.738 -0.023 0.000 0.922 288 Q HN 0.709 nan 8.270 nan 0.000 0.445 289 S N -0.100 115.589 115.700 -0.019 0.000 2.528 289 S HA 0.023 4.494 4.470 0.000 0.000 0.219 289 S C 0.639 175.247 174.600 0.015 0.000 0.985 289 S CA 0.017 58.216 58.200 -0.001 0.000 0.914 289 S CB 0.329 63.529 63.200 -0.000 0.000 0.776 289 S HN 0.292 nan 8.310 nan 0.000 0.526 290 S N 1.573 117.288 115.700 0.026 0.000 2.558 290 S HA 0.062 4.532 4.470 0.000 0.000 0.288 290 S C 0.962 175.585 174.600 0.038 0.000 1.318 290 S CA -0.167 58.064 58.200 0.051 0.000 1.056 290 S CB 0.444 63.698 63.200 0.089 0.000 0.853 290 S HN 0.321 nan 8.310 nan 0.000 0.505 291 K N 2.392 122.811 120.400 0.031 0.000 2.504 291 K HA 0.000 4.320 4.320 0.000 0.000 0.195 291 K C 0.644 177.246 176.600 0.003 0.000 1.036 291 K CA 0.261 56.553 56.287 0.007 0.000 0.984 291 K CB -0.316 32.178 32.500 -0.010 0.000 0.788 291 K HN 0.585 nan 8.250 nan 0.000 0.488 292 C N 3.348 122.671 119.300 0.037 0.000 2.289 292 C HA 0.224 4.684 4.460 0.000 0.000 0.340 292 C C 0.542 175.561 174.990 0.049 0.000 1.152 292 C CA -1.129 57.920 59.018 0.051 0.000 1.650 292 C CB -0.838 27.008 27.740 0.177 0.000 2.203 292 C HN 0.273 nan 8.230 nan 0.000 0.511 302 I N 3.448 124.047 120.570 0.047 0.000 2.752 302 I HA -0.019 4.151 4.170 0.000 0.000 0.289 302 I C -0.162 176.034 176.117 0.130 0.000 1.197 302 I CA 0.057 61.333 61.300 -0.040 0.000 1.432 302 I CB 0.343 38.134 38.000 -0.349 0.000 1.359 302 I HN 0.143 nan 8.210 nan 0.000 0.571 303 E N 5.289 125.556 120.200 0.112 0.000 2.265 303 E HA 0.362 4.712 4.350 0.000 0.000 0.272 303 E C 0.917 177.631 176.600 0.189 0.000 1.067 303 E CA 0.453 56.926 56.400 0.121 0.000 0.900 303 E CB 0.358 30.093 29.700 0.058 0.000 1.017 303 E HN 0.831 nan 8.360 nan 0.000 0.431 304 G N 1.953 110.814 108.800 0.102 0.000 2.184 304 G HA2 -0.229 3.731 3.960 0.000 0.000 0.206 304 G HA3 -0.229 3.731 3.960 0.000 0.000 0.206 304 G C -0.305 174.432 174.900 -0.272 0.000 0.995 304 G CA -0.664 44.382 45.100 -0.089 0.000 0.651 304 G HN 0.341 nan 8.290 nan 0.000 0.511 305 F N 0.822 120.814 119.950 0.069 0.000 2.520 305 F HA 0.664 5.191 4.527 0.000 0.000 0.322 305 F C 0.299 176.209 175.800 0.184 0.000 1.103 305 F CA -0.990 57.086 58.000 0.128 0.000 0.926 305 F CB 2.100 41.181 39.000 0.135 0.000 1.154 305 F HN 0.020 nan 8.300 nan 0.000 0.453 306 K N 3.151 123.735 120.400 0.307 0.000 2.183 306 K HA 0.361 4.681 4.320 0.000 0.000 0.274 306 K C -0.227 176.424 176.600 0.086 0.000 1.009 306 K CA -0.738 55.648 56.287 0.166 0.000 0.888 306 K CB 0.971 33.507 32.500 0.060 0.000 1.078 306 K HN 0.648 nan 8.250 nan 0.000 0.459 307 R N 5.897 126.338 120.500 -0.099 0.000 2.296 307 R HA 0.094 4.434 4.340 0.000 0.000 0.323 307 R C 0.577 176.658 176.300 -0.366 0.000 1.067 307 R CA 0.025 55.778 56.100 -0.578 0.000 0.946 307 R CB 0.307 30.256 30.300 -0.584 0.000 0.991 307 R HN 0.814 nan 8.270 nan 0.000 0.448 308 L N 2.346 123.339 121.223 -0.382 0.000 2.127 308 L HA 0.103 4.443 4.340 0.000 0.000 0.203 308 L C 0.376 177.142 176.870 -0.173 0.000 1.080 308 L CA 1.022 55.740 54.840 -0.203 0.000 0.768 308 L CB 0.033 42.009 42.059 -0.139 0.000 0.924 308 L HN 0.549 nan 8.230 nan 0.000 0.444 309 D N -2.095 118.167 120.400 -0.230 0.000 2.596 309 D HA 0.341 4.981 4.640 0.000 0.000 0.234 309 D C -1.593 174.599 176.300 -0.180 0.000 1.181 309 D CA -0.226 53.709 54.000 -0.109 0.000 0.856 309 D CB 3.197 44.048 40.800 0.084 0.000 1.498 309 D HN -0.137 nan 8.370 nan 0.000 0.446 310 C N 1.694 120.952 119.300 -0.070 0.000 2.887 310 C HA 0.325 4.785 4.460 0.000 0.000 0.379 310 C C -1.520 173.476 174.990 0.010 0.000 1.064 310 C CA -0.219 58.747 59.018 -0.086 0.000 1.282 310 C CB 0.305 27.956 27.740 -0.148 0.000 1.749 310 C HN 0.497 nan 8.230 nan 0.000 0.489 311 Q N 3.129 122.985 119.800 0.094 0.000 2.356 311 Q HA 0.687 5.027 4.340 0.000 0.000 0.270 311 Q C -0.499 175.536 176.000 0.059 0.000 1.058 311 Q CA -0.262 55.598 55.803 0.095 0.000 0.802 311 Q CB 2.587 31.415 28.738 0.150 0.000 1.303 311 Q HN 0.854 nan 8.270 nan 0.000 0.444 312 S N 0.513 116.225 115.700 0.019 0.000 2.648 312 S HA 0.967 5.437 4.470 0.000 0.000 0.305 312 S C -0.921 173.671 174.600 -0.013 0.000 1.094 312 S CA -0.575 57.614 58.200 -0.019 0.000 0.983 312 S CB 2.164 65.323 63.200 -0.067 0.000 1.101 312 S HN 0.729 nan 8.310 nan 0.000 0.514 313 A N 1.439 124.208 122.820 -0.086 0.000 2.612 313 A HA 0.750 5.070 4.320 0.000 0.000 0.293 313 A C -1.262 176.029 177.584 -0.488 0.000 1.075 313 A CA -0.901 50.945 52.037 -0.317 0.000 0.680 313 A CB 1.359 20.042 19.000 -0.529 0.000 1.279 313 A HN 0.842 nan 8.150 nan 0.000 0.411 314 M N 1.884 121.192 119.600 -0.487 0.000 2.125 314 M HA 0.547 5.027 4.480 0.000 0.000 0.321 314 M C -1.451 174.657 176.300 -0.321 0.000 0.983 314 M CA -0.038 55.072 55.300 -0.316 0.000 0.934 314 M CB 1.111 33.652 32.600 -0.097 0.000 1.542 314 M HN 0.635 nan 8.290 nan 0.000 0.424 315 F N 0.660 120.706 119.950 0.159 0.000 2.535 315 F HA 0.469 4.996 4.527 0.000 0.000 0.367 315 F C 1.698 177.629 175.800 0.217 0.000 1.096 315 F CA -1.052 57.060 58.000 0.186 0.000 1.088 315 F CB 0.062 39.233 39.000 0.284 0.000 1.387 315 F HN 0.571 nan 8.300 nan 0.000 0.494 316 N N 0.327 119.302 118.700 0.458 0.000 2.058 316 N HA -0.225 4.515 4.740 0.000 0.000 0.200 316 N C 0.086 175.761 175.510 0.275 0.000 1.033 316 N CA 2.217 55.457 53.050 0.317 0.000 0.880 316 N CB -0.124 38.544 38.487 0.301 0.000 1.069 316 N HN 0.524 nan 8.380 nan 0.000 0.461 317 D N -1.684 118.923 120.400 0.345 0.000 2.563 317 D HA 0.174 4.814 4.640 0.000 0.000 0.237 317 D C -0.755 175.529 176.300 -0.028 0.000 1.282 317 D CA 0.034 54.111 54.000 0.128 0.000 0.816 317 D CB 0.433 41.252 40.800 0.033 0.000 1.066 317 D HN 0.201 nan 8.370 nan 0.000 0.501 318 Y N 0.479 120.984 120.300 0.342 0.000 2.524 318 Y HA 0.316 4.866 4.550 0.000 0.000 0.347 318 Y C 0.102 176.165 175.900 0.273 0.000 1.005 318 Y CA -0.901 57.419 58.100 0.367 0.000 1.025 318 Y CB 1.565 40.386 38.460 0.601 0.000 1.275 318 Y HN -0.344 nan 8.280 nan 0.000 0.460 319 N N 1.582 120.483 118.700 0.335 0.000 2.456 319 N HA 0.592 5.332 4.740 0.000 0.000 0.296 319 N C -1.808 173.796 175.510 0.156 0.000 1.102 319 N CA -0.630 52.499 53.050 0.132 0.000 0.924 319 N CB 1.636 40.160 38.487 0.061 0.000 1.186 319 N HN 0.453 nan 8.380 nan 0.000 0.492 320 F N 1.631 121.449 119.950 -0.220 0.000 2.588 320 F HA 0.652 5.179 4.527 0.000 0.000 0.310 320 F C -1.580 174.054 175.800 -0.277 0.000 1.082 320 F CA -0.593 57.203 58.000 -0.339 0.000 0.929 320 F CB 1.299 40.013 39.000 -0.478 0.000 1.254 320 F HN 0.108 nan 8.300 nan 0.000 0.455 321 V N 5.639 124.793 119.914 -1.267 0.000 2.733 321 V HA 0.405 4.525 4.120 0.000 0.000 0.306 321 V C -1.416 173.997 176.094 -1.134 0.000 1.084 321 V CA -0.809 60.975 62.300 -0.861 0.000 0.905 321 V CB 1.736 33.282 31.823 -0.462 0.000 1.010 321 V HN 0.694 nan 8.190 nan 0.000 0.424 322 F N 3.336 122.844 119.950 -0.737 0.000 2.495 322 F HA 0.854 5.381 4.527 0.000 0.000 0.327 322 F C -0.046 175.575 175.800 -0.298 0.000 1.103 322 F CA 0.156 57.867 58.000 -0.482 0.000 0.949 322 F CB 2.155 41.084 39.000 -0.117 0.000 1.142 322 F HN 0.520 nan 8.300 nan 0.000 0.457 323 T N 3.388 117.266 114.554 -1.127 0.000 2.916 323 T HA 0.474 4.824 4.350 0.000 0.000 0.305 323 T C -1.407 172.644 174.700 -1.081 0.000 1.119 323 T CA -0.868 60.716 62.100 -0.860 0.000 1.008 323 T CB 1.627 70.238 68.868 -0.429 0.000 1.129 323 T HN 0.571 nan 8.240 nan 0.000 0.480 324 S N 1.311 116.495 115.700 -0.860 0.000 2.532 324 S HA 0.841 5.311 4.470 0.000 0.000 0.299 324 S C -1.678 172.477 174.600 -0.741 0.000 1.105 324 S CA -0.608 57.218 58.200 -0.625 0.000 1.018 324 S CB 0.303 63.332 63.200 -0.285 0.000 1.021 324 S HN 0.478 nan 8.310 nan 0.000 0.483 325 F N 1.860 121.441 119.950 -0.614 0.000 2.577 325 F HA 0.850 5.377 4.527 0.000 0.000 0.318 325 F C 0.260 175.914 175.800 -0.244 0.000 1.065 325 F CA -0.600 57.085 58.000 -0.525 0.000 0.929 325 F CB 2.327 40.711 39.000 -1.026 0.000 1.237 325 F HN 0.727 nan 8.300 nan 0.000 0.468 326 A N 2.268 125.226 122.820 0.230 0.000 2.520 326 A HA 0.608 4.928 4.320 0.000 0.000 0.298 326 A C -0.941 176.773 177.584 0.216 0.000 1.051 326 A CA -0.889 51.286 52.037 0.230 0.000 0.690 326 A CB 1.717 20.773 19.000 0.094 0.000 1.281 326 A HN 0.761 nan 8.150 nan 0.000 0.402 327 K N 0.000 120.437 120.400 0.061 0.000 2.780 327 K HA 0.000 4.320 4.320 0.000 0.000 0.191 327 K CA 0.000 56.104 56.287 -0.304 0.000 0.838 327 K CB 0.000 32.289 32.500 -0.352 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543