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 3exl_1_A DATA FIRST_RESID 97 DATA SEQUENCE QKTYQGNYGF HLGFLQSGTA KSVMCTYSPP LNKLFCQLAK TCPVQLWVSA DATA SEQUENCE TPPAGSRVRA MAIYKKSQHM TEVVRRCPHH ERCSDGDGLA PPQHLIRVEG DATA SEQUENCE NLYPEYLEDR QTFRHSVVVP YEPPEAGSEY TTIHYKYMCN SSCMGGMNRR DATA SEQUENCE PILTIITLED SSGNLLGRDS FEVRVCACPG RDRRTEEENF RKKE 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 97 Q HA 0.000 nan 4.340 nan 0.000 0.214 97 Q C 0.000 176.022 176.000 0.036 0.000 1.003 97 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 97 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 98 K N 1.040 121.463 120.400 0.039 0.000 2.209 98 K HA 0.715 5.037 4.320 0.003 0.000 0.238 98 K C 0.543 177.217 176.600 0.123 0.000 1.028 98 K CA 0.349 56.676 56.287 0.066 0.000 0.935 98 K CB 0.138 32.668 32.500 0.051 0.000 1.162 98 K HN 0.762 nan 8.250 nan 0.000 0.485 99 T N 0.797 115.432 114.554 0.135 0.000 2.946 99 T HA 0.276 4.628 4.350 0.003 0.000 0.311 99 T C -0.817 174.043 174.700 0.267 0.000 1.063 99 T CA 1.150 63.360 62.100 0.183 0.000 1.139 99 T CB -0.330 68.621 68.868 0.138 0.000 0.994 99 T HN 0.568 nan 8.240 nan 0.000 0.547 100 Y N 1.703 122.081 120.300 0.129 0.000 2.278 100 Y HA 0.235 4.786 4.550 0.003 0.000 0.328 100 Y C 0.585 176.597 175.900 0.187 0.000 1.166 100 Y CA -0.819 57.356 58.100 0.126 0.000 1.211 100 Y CB 0.554 39.077 38.460 0.105 0.000 1.167 100 Y HN 0.680 nan 8.280 nan 0.000 0.434 101 Q N 4.006 123.774 119.800 -0.053 0.000 2.297 101 Q HA 0.180 4.522 4.340 0.003 0.000 0.204 101 Q C 1.231 177.079 176.000 -0.252 0.000 0.962 101 Q CA 0.931 56.707 55.803 -0.044 0.000 0.879 101 Q CB 0.154 28.907 28.738 0.025 0.000 0.947 101 Q HN 1.051 nan 8.270 nan 0.000 0.462 102 G N 1.557 109.912 108.800 -0.741 0.000 2.740 102 G HA2 -0.311 3.651 3.960 0.003 0.000 0.250 102 G HA3 -0.311 3.651 3.960 0.003 0.000 0.250 102 G C 0.113 174.859 174.900 -0.256 0.000 1.358 102 G CA -0.019 44.661 45.100 -0.699 0.000 0.897 102 G HN 0.337 nan 8.290 nan 0.000 0.567 103 N N -0.625 117.931 118.700 -0.239 0.000 2.573 103 N HA -0.041 4.701 4.740 0.003 0.000 0.187 103 N C 1.187 176.351 175.510 -0.576 0.000 1.107 103 N CA 1.462 54.279 53.050 -0.389 0.000 0.918 103 N CB -0.079 38.106 38.487 -0.503 0.000 0.966 103 N HN 0.577 nan 8.380 nan 0.000 0.448 104 Y N -0.556 119.715 120.300 -0.049 0.000 2.507 104 Y HA 0.310 4.862 4.550 0.004 0.000 0.254 104 Y C 1.527 177.459 175.900 0.053 0.000 1.171 104 Y CA -0.380 57.713 58.100 -0.013 0.000 1.238 104 Y CB 0.163 38.590 38.460 -0.055 0.000 1.148 104 Y HN -0.024 nan 8.280 nan 0.000 0.525 105 G N 1.150 110.025 108.800 0.124 0.000 2.305 105 G HA2 -0.372 3.590 3.960 0.003 0.000 0.287 105 G HA3 -0.372 3.590 3.960 0.003 0.000 0.287 105 G C -0.013 175.049 174.900 0.271 0.000 1.036 105 G CA 0.049 45.249 45.100 0.166 0.000 0.887 105 G HN 0.369 nan 8.290 nan 0.000 0.505 106 F N 3.441 123.451 119.950 0.101 0.000 2.495 106 F HA 0.572 5.101 4.527 0.003 0.000 0.365 106 F C 0.861 176.751 175.800 0.150 0.000 1.090 106 F CA 0.055 58.101 58.000 0.077 0.000 1.235 106 F CB 0.484 39.497 39.000 0.021 0.000 1.119 106 F HN 0.541 nan 8.300 nan 0.000 0.562 107 H N 5.022 123.606 119.070 -0.810 0.000 2.987 107 H HA 0.403 4.961 4.556 0.003 0.000 0.316 107 H C -1.839 173.112 175.328 -0.628 0.000 1.380 107 H CA -1.251 54.397 56.048 -0.667 0.000 1.160 107 H CB 0.594 30.176 29.762 -0.300 0.000 1.865 107 H HN 0.639 nan 8.280 nan 0.000 0.521 108 L N 0.706 121.724 121.223 -0.341 0.000 2.399 108 L HA 0.679 5.021 4.340 0.003 0.000 0.265 108 L C 0.840 177.465 176.870 -0.408 0.000 1.089 108 L CA -0.502 54.103 54.840 -0.393 0.000 0.802 108 L CB 1.608 43.433 42.059 -0.391 0.000 1.180 108 L HN 0.855 nan 8.230 nan 0.000 0.454 109 G N 0.564 109.013 108.800 -0.585 0.000 2.563 109 G HA2 0.735 4.697 3.960 0.003 0.000 0.302 109 G HA3 0.735 4.697 3.960 0.003 0.000 0.302 109 G C -1.622 172.741 174.900 -0.896 0.000 1.301 109 G CA -0.317 44.488 45.100 -0.492 0.000 0.965 109 G HN 0.257 nan 8.290 nan 0.000 0.480 110 F N -0.250 119.478 119.950 -0.370 0.000 2.593 110 F HA 0.486 5.015 4.527 0.003 0.000 0.320 110 F C 0.505 176.189 175.800 -0.193 0.000 1.060 110 F CA -1.003 56.754 58.000 -0.404 0.000 0.940 110 F CB 1.978 40.485 39.000 -0.822 0.000 1.268 110 F HN 0.302 nan 8.300 nan 0.000 0.475 111 L N 2.152 123.411 121.223 0.059 0.000 2.573 111 L HA -0.043 4.299 4.340 0.003 0.000 0.290 111 L C 0.182 177.120 176.870 0.113 0.000 1.247 111 L CA 0.038 54.921 54.840 0.071 0.000 0.876 111 L CB 0.626 42.743 42.059 0.097 0.000 1.123 111 L HN 0.690 nan 8.230 nan 0.000 0.505 112 Q N 2.332 122.189 119.800 0.094 0.000 2.454 112 Q HA 0.103 4.445 4.340 0.003 0.000 0.247 112 Q C 0.088 176.142 176.000 0.092 0.000 1.028 112 Q CA 0.209 56.070 55.803 0.096 0.000 0.910 112 Q CB 1.069 29.859 28.738 0.087 0.000 1.276 112 Q HN 0.732 nan 8.270 nan 0.000 0.489 113 S N 0.922 116.670 115.700 0.079 0.000 2.655 113 S HA 0.579 5.051 4.470 0.003 0.000 0.265 113 S C 0.463 175.094 174.600 0.051 0.000 1.240 113 S CA -0.171 58.067 58.200 0.063 0.000 0.986 113 S CB 0.928 64.154 63.200 0.044 0.000 0.985 113 S HN 1.367 nan 8.310 nan 0.000 0.562 114 G N 0.030 108.855 108.800 0.041 0.000 2.298 114 G HA2 -0.188 3.774 3.960 0.003 0.000 0.287 114 G HA3 -0.188 3.774 3.960 0.003 0.000 0.287 114 G C 0.251 175.175 174.900 0.041 0.000 1.075 114 G CA 0.314 45.435 45.100 0.035 0.000 0.960 114 G HN 1.026 nan 8.290 nan 0.000 0.502 115 T N -1.509 113.073 114.554 0.047 0.000 3.058 115 T HA 0.572 4.924 4.350 0.003 0.000 0.278 115 T C 1.840 176.568 174.700 0.046 0.000 0.974 115 T CA 2.087 64.217 62.100 0.049 0.000 0.893 115 T CB -0.197 68.708 68.868 0.061 0.000 1.138 115 T HN 2.104 nan 8.240 nan 0.000 0.529 116 A N 1.467 124.313 122.820 0.044 0.000 3.242 116 A HA -0.210 4.112 4.320 0.003 0.000 0.229 116 A C 1.350 178.963 177.584 0.049 0.000 0.719 116 A CA 2.049 54.110 52.037 0.041 0.000 1.488 116 A CB -1.857 17.164 19.000 0.035 0.000 1.153 116 A HN 0.429 nan 8.150 nan 0.000 0.681 117 K N 2.204 122.640 120.400 0.060 0.000 2.362 117 K HA 0.015 4.337 4.320 0.003 0.000 0.200 117 K C 1.844 178.494 176.600 0.083 0.000 1.046 117 K CA 2.145 58.477 56.287 0.074 0.000 0.952 117 K CB -0.580 31.973 32.500 0.088 0.000 0.753 117 K HN 1.137 nan 8.250 nan 0.000 0.466 118 S N -0.665 115.079 115.700 0.073 0.000 2.400 118 S HA -0.137 4.335 4.470 0.003 0.000 0.232 118 S C 1.901 176.541 174.600 0.065 0.000 1.025 118 S CA 1.312 59.554 58.200 0.071 0.000 0.993 118 S CB -0.797 62.433 63.200 0.052 0.000 0.808 118 S HN 0.066 nan 8.310 nan 0.000 0.478 119 V N 1.614 121.562 119.914 0.056 0.000 2.332 119 V HA -0.152 3.970 4.120 0.003 0.000 0.248 119 V C 2.377 178.512 176.094 0.069 0.000 1.055 119 V CA 2.405 64.737 62.300 0.052 0.000 1.038 119 V CB -0.748 31.101 31.823 0.044 0.000 0.651 119 V HN 0.500 nan 8.190 nan 0.000 0.450 120 M N -1.677 117.972 119.600 0.082 0.000 2.465 120 M HA 0.240 4.722 4.480 0.003 0.000 0.249 120 M C 0.462 176.840 176.300 0.130 0.000 1.130 120 M CA 0.524 55.884 55.300 0.099 0.000 1.067 120 M CB 0.630 33.285 32.600 0.092 0.000 1.394 120 M HN 0.350 nan 8.290 nan 0.000 0.483 121 C N 0.119 119.501 119.300 0.136 0.000 2.833 121 C HA 0.630 5.092 4.460 0.003 0.000 0.383 121 C C -0.723 174.367 174.990 0.167 0.000 1.058 121 C CA -0.493 58.627 59.018 0.171 0.000 1.259 121 C CB 0.467 28.318 27.740 0.185 0.000 1.726 121 C HN 0.355 nan 8.230 nan 0.000 0.484 122 T N 4.731 119.401 114.554 0.193 0.000 2.921 122 T HA 0.557 4.909 4.350 0.003 0.000 0.297 122 T C -1.565 173.281 174.700 0.243 0.000 1.013 122 T CA -0.175 62.028 62.100 0.172 0.000 0.990 122 T CB 1.037 69.955 68.868 0.082 0.000 1.023 122 T HN 0.722 nan 8.240 nan 0.000 0.447 123 Y N 3.818 124.143 120.300 0.042 0.000 2.342 123 Y HA 0.630 5.182 4.550 0.003 0.000 0.334 123 Y C 0.086 175.951 175.900 -0.058 0.000 1.067 123 Y CA -0.692 57.373 58.100 -0.057 0.000 1.128 123 Y CB 1.571 39.892 38.460 -0.232 0.000 1.200 123 Y HN 0.559 nan 8.280 nan 0.000 0.464 124 S N 8.348 123.629 115.700 -0.699 0.000 2.423 124 S HA 0.363 4.835 4.470 0.003 0.000 0.317 124 S C -2.057 171.924 174.600 -1.031 0.000 1.065 124 S CA -1.697 56.130 58.200 -0.622 0.000 1.111 124 S CB 0.844 63.899 63.200 -0.242 0.000 0.968 124 S HN 0.655 nan 8.310 nan 0.000 0.474 125 P HA -0.081 nan 4.420 nan 0.000 0.214 125 P C -1.354 175.745 177.300 -0.335 0.000 1.163 125 P CA 1.219 64.041 63.100 -0.464 0.000 0.883 125 P CB -0.671 30.946 31.700 -0.139 0.000 0.788 126 P HA -0.126 nan 4.420 nan 0.000 0.218 126 P C 1.166 178.157 177.300 -0.515 0.000 1.148 126 P CA 1.409 64.319 63.100 -0.317 0.000 0.822 126 P CB -0.227 31.327 31.700 -0.243 0.000 0.784 127 L N -1.247 119.689 121.223 -0.479 0.000 2.513 127 L HA 0.178 4.520 4.340 0.003 0.000 0.222 127 L C 0.668 177.369 176.870 -0.281 0.000 1.096 127 L CA 0.361 54.955 54.840 -0.411 0.000 0.857 127 L CB -1.760 40.135 42.059 -0.273 0.000 1.026 127 L HN 0.030 nan 8.230 nan 0.000 0.469 128 N N 0.835 119.327 118.700 -0.346 0.000 2.725 128 N HA -0.287 4.455 4.740 0.003 0.000 0.251 128 N C -0.036 175.434 175.510 -0.068 0.000 1.031 128 N CA 0.750 53.701 53.050 -0.165 0.000 0.720 128 N CB -0.794 37.710 38.487 0.028 0.000 0.930 128 N HN 0.446 nan 8.380 nan 0.000 0.543 129 K N 0.463 120.708 120.400 -0.259 0.000 2.427 129 K HA 0.551 4.873 4.320 0.003 0.000 0.252 129 K C -1.311 175.229 176.600 -0.100 0.000 0.931 129 K CA -1.010 55.193 56.287 -0.140 0.000 0.793 129 K CB 0.906 33.271 32.500 -0.225 0.000 1.211 129 K HN 0.112 nan 8.250 nan 0.000 0.426 130 L N 4.562 125.778 121.223 -0.011 0.000 2.295 130 L HA 0.519 4.861 4.340 0.003 0.000 0.285 130 L C -1.654 175.112 176.870 -0.174 0.000 1.035 130 L CA -0.027 54.861 54.840 0.080 0.000 0.806 130 L CB 0.599 42.781 42.059 0.203 0.000 1.214 130 L HN 0.517 nan 8.230 nan 0.000 0.426 131 F N 4.871 124.837 119.950 0.026 0.000 2.426 131 F HA 0.609 5.138 4.527 0.004 0.000 0.348 131 F C 0.324 176.149 175.800 0.041 0.000 1.124 131 F CA -0.479 57.525 58.000 0.007 0.000 1.008 131 F CB 1.256 40.250 39.000 -0.010 0.000 1.139 131 F HN 0.719 nan 8.300 nan 0.000 0.452 132 C N 1.058 120.442 119.300 0.141 0.000 3.291 132 C HA 0.734 5.196 4.460 0.003 0.000 0.316 132 C C -1.003 174.059 174.990 0.121 0.000 1.391 132 C CA -1.036 58.072 59.018 0.150 0.000 1.394 132 C CB 1.519 29.367 27.740 0.179 0.000 1.744 132 C HN 0.803 nan 8.230 nan 0.000 0.461 133 Q N 0.721 120.599 119.800 0.130 0.000 2.235 133 Q HA 0.517 4.859 4.340 0.003 0.000 0.256 133 Q C -0.458 175.612 176.000 0.116 0.000 0.951 133 Q CA -0.604 55.263 55.803 0.107 0.000 0.890 133 Q CB 1.910 30.704 28.738 0.094 0.000 1.279 133 Q HN 0.763 nan 8.270 nan 0.000 0.444 134 L N 1.788 123.063 121.223 0.087 0.000 2.578 134 L HA -0.043 4.299 4.340 0.003 0.000 0.279 134 L C 0.367 177.281 176.870 0.074 0.000 1.227 134 L CA 0.897 55.779 54.840 0.070 0.000 0.900 134 L CB 0.120 42.182 42.059 0.005 0.000 1.144 134 L HN 1.042 nan 8.230 nan 0.000 0.496 135 A N 2.781 125.651 122.820 0.084 0.000 2.847 135 A HA -0.181 4.141 4.320 0.003 0.000 0.263 135 A C 0.134 177.765 177.584 0.078 0.000 1.391 135 A CA 1.127 53.205 52.037 0.068 0.000 0.866 135 A CB -1.691 17.333 19.000 0.040 0.000 1.057 135 A HN 0.602 nan 8.150 nan 0.000 0.673 136 K N 1.324 121.791 120.400 0.112 0.000 2.159 136 K HA 0.501 4.823 4.320 0.003 0.000 0.266 136 K C 0.456 177.139 176.600 0.137 0.000 0.975 136 K CA 0.294 56.645 56.287 0.107 0.000 0.865 136 K CB 1.259 33.828 32.500 0.115 0.000 1.087 136 K HN 0.678 nan 8.250 nan 0.000 0.446 137 T N -0.932 113.684 114.554 0.102 0.000 2.853 137 T HA 0.146 4.498 4.350 0.003 0.000 0.298 137 T C 0.305 175.141 174.700 0.227 0.000 0.978 137 T CA -0.529 61.650 62.100 0.132 0.000 1.152 137 T CB -0.348 68.525 68.868 0.008 0.000 0.914 137 T HN 0.422 nan 8.240 nan 0.000 0.539 138 C N 7.476 126.952 119.300 0.293 0.000 2.281 138 C HA 0.506 4.968 4.460 0.003 0.000 0.323 138 C C -1.991 173.145 174.990 0.243 0.000 1.270 138 C CA -1.571 57.628 59.018 0.302 0.000 1.559 138 C CB 0.670 28.643 27.740 0.388 0.000 2.239 138 C HN 0.729 nan 8.230 nan 0.000 0.488 139 P HA 0.268 nan 4.420 nan 0.000 0.282 139 P C -0.775 176.436 177.300 -0.148 0.000 1.274 139 P CA 0.260 63.262 63.100 -0.163 0.000 0.770 139 P CB 1.098 32.738 31.700 -0.099 0.000 0.867 140 V N 5.145 124.936 119.914 -0.205 0.000 2.459 140 V HA 0.277 4.399 4.120 0.003 0.000 0.295 140 V C 0.456 176.368 176.094 -0.303 0.000 1.029 140 V CA -0.550 61.583 62.300 -0.278 0.000 0.874 140 V CB 1.628 33.433 31.823 -0.030 0.000 0.985 140 V HN 0.478 nan 8.190 nan 0.000 0.438 141 Q N 4.256 123.800 119.800 -0.427 0.000 2.256 141 Q HA 0.676 5.018 4.340 0.003 0.000 0.257 141 Q C -1.237 174.672 176.000 -0.152 0.000 0.936 141 Q CA -0.517 55.105 55.803 -0.302 0.000 0.903 141 Q CB 2.283 30.725 28.738 -0.493 0.000 1.263 141 Q HN 0.581 nan 8.270 nan 0.000 0.440 142 L N 2.170 123.362 121.223 -0.053 0.000 2.305 142 L HA 0.489 4.831 4.340 0.003 0.000 0.284 142 L C -1.203 175.668 176.870 0.002 0.000 1.013 142 L CA -0.647 54.230 54.840 0.062 0.000 0.819 142 L CB 0.722 42.948 42.059 0.278 0.000 1.227 142 L HN 0.534 nan 8.230 nan 0.000 0.417 143 W N 3.933 125.022 121.300 -0.351 0.000 2.532 143 W HA 0.634 5.295 4.660 0.003 0.000 0.321 143 W C -0.481 175.907 176.519 -0.218 0.000 1.037 143 W CA -0.779 56.362 57.345 -0.340 0.000 1.220 143 W CB 1.901 30.899 29.460 -0.770 0.000 1.361 143 W HN 0.172 nan 8.180 nan 0.000 0.468 144 V N 0.420 120.445 119.914 0.184 0.000 2.876 144 V HA 0.670 4.792 4.120 0.003 0.000 0.312 144 V C 0.336 176.548 176.094 0.196 0.000 1.085 144 V CA -0.880 61.544 62.300 0.207 0.000 0.945 144 V CB 1.743 33.663 31.823 0.160 0.000 1.017 144 V HN 0.571 nan 8.190 nan 0.000 0.428 145 S N 0.928 116.745 115.700 0.194 0.000 2.540 145 S HA 0.737 5.208 4.470 0.003 0.000 0.218 145 S C 0.529 175.204 174.600 0.124 0.000 0.977 145 S CA 0.295 58.590 58.200 0.157 0.000 0.918 145 S CB 0.226 63.509 63.200 0.139 0.000 0.806 145 S HN 1.986 nan 8.310 nan 0.000 0.496 146 A N 0.849 123.765 122.820 0.160 0.000 2.547 146 A HA 0.650 4.972 4.320 0.003 0.000 0.297 146 A C -0.338 177.376 177.584 0.217 0.000 1.056 146 A CA -0.692 51.447 52.037 0.170 0.000 0.688 146 A CB 0.697 19.779 19.000 0.138 0.000 1.282 146 A HN 0.107 nan 8.150 nan 0.000 0.400 147 T N 4.320 118.962 114.554 0.147 0.000 2.829 147 T HA 0.367 4.719 4.350 0.003 0.000 0.293 147 T C -2.242 172.446 174.700 -0.021 0.000 0.970 147 T CA 0.252 62.395 62.100 0.072 0.000 1.168 147 T CB -0.093 68.817 68.868 0.071 0.000 0.911 147 T HN 0.432 nan 8.240 nan 0.000 0.535 148 P HA 0.183 nan 4.420 nan 0.000 0.269 148 P C -2.161 174.928 177.300 -0.351 0.000 1.215 148 P CA -1.262 61.408 63.100 -0.716 0.000 0.780 148 P CB -0.206 30.942 31.700 -0.919 0.000 0.898 149 P HA 0.052 nan 4.420 nan 0.000 0.270 149 P C -0.644 176.602 177.300 -0.091 0.000 1.223 149 P CA -0.148 62.878 63.100 -0.124 0.000 0.785 149 P CB 0.334 31.985 31.700 -0.083 0.000 0.923 150 A N 1.457 124.255 122.820 -0.036 0.000 2.567 150 A HA 0.354 4.676 4.320 0.003 0.000 0.240 150 A C 1.485 179.055 177.584 -0.023 0.000 1.053 150 A CA 0.834 52.861 52.037 -0.016 0.000 0.755 150 A CB -1.584 17.412 19.000 -0.007 0.000 0.978 150 A HN 0.968 nan 8.150 nan 0.000 0.507 151 G N 2.029 110.824 108.800 -0.008 0.000 2.136 151 G HA2 -0.187 3.775 3.960 0.003 0.000 0.242 151 G HA3 -0.187 3.775 3.960 0.003 0.000 0.242 151 G C 0.436 175.324 174.900 -0.019 0.000 0.989 151 G CA 0.333 45.426 45.100 -0.012 0.000 0.682 151 G HN 1.162 nan 8.290 nan 0.000 0.522 152 S N -0.085 115.599 115.700 -0.026 0.000 2.576 152 S HA 0.644 5.116 4.470 0.003 0.000 0.276 152 S C 0.794 175.404 174.600 0.015 0.000 1.339 152 S CA 0.048 58.208 58.200 -0.067 0.000 1.039 152 S CB 0.905 63.981 63.200 -0.207 0.000 0.902 152 S HN 0.613 nan 8.310 nan 0.000 0.516 153 R N 0.453 120.939 120.500 -0.023 0.000 2.888 153 R HA 0.733 5.075 4.340 0.003 0.000 0.266 153 R C -1.591 174.707 176.300 -0.004 0.000 1.020 153 R CA -0.902 55.206 56.100 0.012 0.000 0.963 153 R CB 1.413 31.708 30.300 -0.008 0.000 1.197 153 R HN 0.358 nan 8.270 nan 0.000 0.481 154 V N 1.538 121.473 119.914 0.034 0.000 2.443 154 V HA 0.448 4.570 4.120 0.003 0.000 0.293 154 V C -0.331 175.803 176.094 0.067 0.000 1.021 154 V CA -0.761 61.568 62.300 0.049 0.000 0.848 154 V CB 1.470 33.373 31.823 0.134 0.000 0.998 154 V HN 0.586 nan 8.190 nan 0.000 0.424 155 R N 3.235 123.763 120.500 0.048 0.000 2.604 155 R HA 0.858 5.200 4.340 0.003 0.000 0.287 155 R C -0.661 175.673 176.300 0.057 0.000 0.970 155 R CA -0.391 55.737 56.100 0.046 0.000 0.946 155 R CB 1.856 32.164 30.300 0.014 0.000 1.127 155 R HN 0.804 nan 8.270 nan 0.000 0.473 156 A N 5.024 127.855 122.820 0.019 0.000 2.343 156 A HA 0.575 4.897 4.320 0.003 0.000 0.308 156 A C -1.078 176.454 177.584 -0.087 0.000 1.092 156 A CA -0.746 51.232 52.037 -0.099 0.000 0.751 156 A CB 1.451 20.240 19.000 -0.352 0.000 1.203 156 A HN 0.806 nan 8.150 nan 0.000 0.452 157 M N 2.485 122.027 119.600 -0.098 0.000 2.484 157 M HA 0.735 5.217 4.480 0.003 0.000 0.289 157 M C -1.231 175.001 176.300 -0.114 0.000 1.206 157 M CA -0.570 54.683 55.300 -0.078 0.000 0.892 157 M CB 2.159 34.728 32.600 -0.051 0.000 1.712 157 M HN 0.931 nan 8.290 nan 0.000 0.462 158 A N 4.797 127.549 122.820 -0.114 0.000 2.318 158 A HA 0.827 5.149 4.320 0.003 0.000 0.324 158 A C -1.006 176.452 177.584 -0.211 0.000 1.170 158 A CA -0.738 51.203 52.037 -0.159 0.000 0.810 158 A CB 0.521 19.444 19.000 -0.128 0.000 1.198 158 A HN 0.906 nan 8.150 nan 0.000 0.484 159 I N -1.572 118.861 120.570 -0.229 0.000 2.934 159 I HA 0.633 4.805 4.170 0.003 0.000 0.306 159 I C -1.229 174.738 176.117 -0.250 0.000 1.110 159 I CA -1.169 60.007 61.300 -0.207 0.000 1.019 159 I CB 1.671 39.620 38.000 -0.086 0.000 1.227 159 I HN 0.574 nan 8.210 nan 0.000 0.434 160 Y N 2.513 122.804 120.300 -0.014 0.000 2.359 160 Y HA 0.186 4.736 4.550 0.000 0.000 0.330 160 Y C 1.541 177.444 175.900 0.005 0.000 1.143 160 Y CA 0.066 58.166 58.100 0.002 0.000 1.318 160 Y CB 1.303 39.794 38.460 0.052 0.000 1.234 160 Y HN 0.656 nan 8.280 nan 0.000 0.522 161 K N 1.904 122.397 120.400 0.155 0.000 2.025 161 K HA -0.082 4.240 4.320 0.003 0.000 0.207 161 K C 0.065 176.721 176.600 0.092 0.000 1.049 161 K CA 0.983 57.318 56.287 0.080 0.000 0.933 161 K CB 0.121 32.646 32.500 0.042 0.000 0.714 161 K HN 0.418 nan 8.250 nan 0.000 0.438 162 K N 1.505 121.985 120.400 0.133 0.000 2.298 162 K HA -0.008 4.314 4.320 0.003 0.000 0.280 162 K C 1.082 177.708 176.600 0.044 0.000 1.032 162 K CA 0.355 56.692 56.287 0.083 0.000 0.958 162 K CB 1.608 34.170 32.500 0.103 0.000 0.978 162 K HN 0.254 nan 8.250 nan 0.000 0.472 163 S N 1.540 117.239 115.700 -0.002 0.000 2.440 163 S HA -0.231 4.241 4.470 0.003 0.000 0.238 163 S C 1.708 176.256 174.600 -0.087 0.000 1.010 163 S CA 1.021 59.208 58.200 -0.022 0.000 0.972 163 S CB 0.007 63.193 63.200 -0.024 0.000 0.774 163 S HN 0.584 nan 8.310 nan 0.000 0.501 164 Q N 1.077 120.762 119.800 -0.193 0.000 2.291 164 Q HA -0.060 4.282 4.340 0.003 0.000 0.205 164 Q C 0.936 176.603 176.000 -0.556 0.000 0.970 164 Q CA 1.709 57.271 55.803 -0.402 0.000 0.876 164 Q CB -0.285 28.106 28.738 -0.579 0.000 0.935 164 Q HN 0.926 nan 8.270 nan 0.000 0.455 165 H N -2.598 116.443 119.070 -0.049 0.000 3.058 165 H HA 0.168 4.726 4.556 0.004 0.000 0.266 165 H C 1.084 176.437 175.328 0.042 0.000 1.135 165 H CA 0.284 56.273 56.048 -0.098 0.000 1.174 165 H CB 0.298 29.863 29.762 -0.327 0.000 1.581 165 H HN 0.125 nan 8.280 nan 0.000 0.553 166 M N 1.746 121.431 119.600 0.142 0.000 2.147 166 M HA -0.238 4.244 4.480 0.003 0.000 0.253 166 M C 2.197 178.578 176.300 0.135 0.000 1.075 166 M CA 2.531 57.916 55.300 0.142 0.000 1.085 166 M CB -0.721 31.918 32.600 0.065 0.000 1.305 166 M HN 0.364 nan 8.290 nan 0.000 0.409 167 T N -2.370 112.240 114.554 0.092 0.000 3.007 167 T HA -0.079 4.273 4.350 0.003 0.000 0.270 167 T C 0.912 175.679 174.700 0.111 0.000 1.107 167 T CA 0.711 62.860 62.100 0.081 0.000 1.118 167 T CB -0.709 68.189 68.868 0.051 0.000 0.889 167 T HN 0.638 nan 8.240 nan 0.000 0.506 168 E N 1.432 121.727 120.200 0.159 0.000 2.324 168 E HA 0.299 4.651 4.350 0.003 0.000 0.271 168 E C -0.651 176.096 176.600 0.244 0.000 1.028 168 E CA -0.518 55.988 56.400 0.177 0.000 0.890 168 E CB 0.822 30.596 29.700 0.123 0.000 1.004 168 E HN 0.134 nan 8.360 nan 0.000 0.431 169 V N 5.011 125.000 119.914 0.125 0.000 2.599 169 V HA -0.038 4.084 4.120 0.003 0.000 0.300 169 V C 0.187 176.303 176.094 0.036 0.000 1.034 169 V CA -0.173 62.140 62.300 0.022 0.000 1.115 169 V CB 1.132 32.916 31.823 -0.065 0.000 0.934 169 V HN 0.452 nan 8.190 nan 0.000 0.485 170 V N 7.658 127.499 119.914 -0.122 0.000 2.408 170 V HA 0.449 4.571 4.120 0.003 0.000 0.267 170 V C 0.438 176.470 176.094 -0.103 0.000 1.047 170 V CA -0.189 61.994 62.300 -0.196 0.000 0.937 170 V CB 0.407 31.956 31.823 -0.456 0.000 0.999 170 V HN 1.055 nan 8.190 nan 0.000 0.472 171 R N 4.006 124.517 120.500 0.018 0.000 2.817 171 R HA 0.694 5.036 4.340 0.003 0.000 0.268 171 R C -0.683 175.692 176.300 0.126 0.000 1.027 171 R CA -1.210 54.951 56.100 0.103 0.000 0.928 171 R CB 1.797 32.169 30.300 0.120 0.000 1.228 171 R HN 0.419 nan 8.270 nan 0.000 0.469 172 R N 0.222 120.811 120.500 0.149 0.000 2.738 172 R HA 0.162 4.504 4.340 0.003 0.000 0.268 172 R C 0.383 176.768 176.300 0.142 0.000 1.062 172 R CA -0.133 56.050 56.100 0.138 0.000 1.158 172 R CB 0.303 30.683 30.300 0.133 0.000 1.046 172 R HN 0.794 nan 8.270 nan 0.000 0.493 173 C N 0.971 120.373 119.300 0.170 0.000 2.649 173 C HA 0.241 4.703 4.460 0.003 0.000 0.377 173 C C -0.701 174.370 174.990 0.134 0.000 1.321 173 C CA -1.614 57.498 59.018 0.157 0.000 2.368 173 C CB 0.535 28.391 27.740 0.193 0.000 2.597 173 C HN 0.656 nan 8.230 nan 0.000 0.678 174 P HA -0.232 nan 4.420 nan 0.000 0.217 174 P C 1.257 178.602 177.300 0.075 0.000 1.148 174 P CA 2.331 65.478 63.100 0.078 0.000 0.828 174 P CB -0.267 31.471 31.700 0.064 0.000 0.783 175 H N -0.065 118.997 119.070 -0.014 0.000 2.299 175 H HA -0.112 4.445 4.556 0.001 0.000 0.302 175 H C 2.004 177.263 175.328 -0.116 0.000 1.078 175 H CA 1.946 57.936 56.048 -0.097 0.000 1.323 175 H CB -1.046 28.602 29.762 -0.191 0.000 1.381 175 H HN 0.172 nan 8.280 nan 0.000 0.498 176 H N -0.451 118.520 119.070 -0.166 0.000 2.491 176 H HA -0.025 4.533 4.556 0.003 0.000 0.290 176 H C 2.087 177.340 175.328 -0.126 0.000 1.050 176 H CA 1.041 56.965 56.048 -0.206 0.000 1.309 176 H CB 0.171 29.912 29.762 -0.034 0.000 1.392 176 H HN 0.561 nan 8.280 nan 0.000 0.554 177 E N 0.755 120.976 120.200 0.036 0.000 2.268 177 E HA -0.160 4.192 4.350 0.003 0.000 0.195 177 E C 1.156 177.741 176.600 -0.025 0.000 0.995 177 E CA 0.666 57.080 56.400 0.024 0.000 0.836 177 E CB 0.250 29.977 29.700 0.045 0.000 0.763 177 E HN 0.285 nan 8.360 nan 0.000 0.491 178 R N -1.102 119.354 120.500 -0.075 0.000 2.365 178 R HA 0.181 4.523 4.340 0.003 0.000 0.223 178 R C 1.769 178.001 176.300 -0.113 0.000 0.899 178 R CA 0.053 56.106 56.100 -0.077 0.000 1.059 178 R CB -0.572 29.694 30.300 -0.056 0.000 1.086 178 R HN 0.128 nan 8.270 nan 0.000 0.522 179 C N 0.648 119.841 119.300 -0.179 0.000 2.400 179 C HA 0.002 4.464 4.460 0.003 0.000 0.291 179 C C 1.345 176.294 174.990 -0.068 0.000 1.372 179 C CA 1.347 60.266 59.018 -0.166 0.000 1.800 179 C CB -1.422 26.222 27.740 -0.159 0.000 1.869 179 C HN 0.764 nan 8.230 nan 0.000 0.533 180 S N 0.759 116.429 115.700 -0.051 0.000 3.783 180 S HA -0.199 4.273 4.470 0.003 0.000 0.360 180 S C 0.192 174.777 174.600 -0.025 0.000 1.006 180 S CA 1.008 59.186 58.200 -0.036 0.000 1.115 180 S CB -1.653 61.530 63.200 -0.030 0.000 0.893 180 S HN 0.836 nan 8.310 nan 0.000 0.475 181 D N -0.299 120.088 120.400 -0.021 0.000 2.501 181 D HA 0.469 5.111 4.640 0.003 0.000 0.226 181 D C 0.820 177.104 176.300 -0.027 0.000 1.198 181 D CA 0.308 54.301 54.000 -0.011 0.000 0.830 181 D CB -0.332 40.475 40.800 0.012 0.000 1.014 181 D HN 0.893 nan 8.370 nan 0.000 0.496 182 G N 1.014 109.788 108.800 -0.044 0.000 2.559 182 G HA2 0.197 4.159 3.960 0.003 0.000 0.235 182 G HA3 0.197 4.159 3.960 0.003 0.000 0.235 182 G C 0.563 175.427 174.900 -0.061 0.000 1.266 182 G CA -0.155 44.904 45.100 -0.069 0.000 0.847 182 G HN 0.259 nan 8.290 nan 0.000 0.583 183 D N -0.954 119.399 120.400 -0.077 0.000 2.398 183 D HA 0.182 4.824 4.640 0.003 0.000 0.210 183 D C 1.524 177.786 176.300 -0.063 0.000 1.094 183 D CA 0.558 54.523 54.000 -0.059 0.000 0.839 183 D CB 0.008 40.779 40.800 -0.048 0.000 0.963 183 D HN 1.095 nan 8.370 nan 0.000 0.506 184 G N 0.467 109.219 108.800 -0.080 0.000 2.176 184 G HA2 -0.285 3.677 3.960 0.003 0.000 0.253 184 G HA3 -0.285 3.677 3.960 0.003 0.000 0.253 184 G C 0.734 175.587 174.900 -0.078 0.000 0.979 184 G CA 0.590 45.648 45.100 -0.070 0.000 0.641 184 G HN 0.427 nan 8.290 nan 0.000 0.530 185 L N -0.774 120.381 121.223 -0.113 0.000 2.678 185 L HA 0.594 4.936 4.340 0.003 0.000 0.211 185 L C 1.701 178.340 176.870 -0.385 0.000 1.043 185 L CA 0.456 55.235 54.840 -0.102 0.000 0.881 185 L CB -0.182 41.903 42.059 0.043 0.000 1.361 185 L HN 0.346 nan 8.230 nan 0.000 0.484 186 A N 1.640 124.081 122.820 -0.632 0.000 2.409 186 A HA 0.471 4.793 4.320 0.003 0.000 0.267 186 A C -2.341 174.785 177.584 -0.764 0.000 1.127 186 A CA -0.967 50.280 52.037 -1.317 0.000 0.795 186 A CB -0.505 17.959 19.000 -0.893 0.000 1.061 186 A HN -0.055 nan 8.150 nan 0.000 0.502 187 P HA 0.103 nan 4.420 nan 0.000 0.269 187 P C -1.718 175.395 177.300 -0.311 0.000 1.215 187 P CA -1.097 61.715 63.100 -0.480 0.000 0.780 187 P CB 0.312 31.689 31.700 -0.538 0.000 0.898 188 P HA -0.207 nan 4.420 nan 0.000 0.221 188 P C 0.957 178.249 177.300 -0.012 0.000 1.145 188 P CA 1.500 64.552 63.100 -0.081 0.000 0.795 188 P CB 0.015 31.681 31.700 -0.056 0.000 0.775 189 Q N -0.892 118.919 119.800 0.018 0.000 2.424 189 Q HA -0.044 4.298 4.340 0.003 0.000 0.204 189 Q C 0.575 176.680 176.000 0.174 0.000 0.933 189 Q CA 0.467 56.338 55.803 0.112 0.000 0.929 189 Q CB -1.060 27.774 28.738 0.160 0.000 1.037 189 Q HN 0.461 nan 8.270 nan 0.000 0.511 190 H N 1.098 120.095 119.070 -0.121 0.000 2.803 190 H HA 0.040 4.595 4.556 -0.000 0.000 0.330 190 H C 0.887 176.251 175.328 0.060 0.000 1.057 190 H CA -0.321 55.705 56.048 -0.037 0.000 1.458 190 H CB 1.723 31.433 29.762 -0.088 0.000 1.470 190 H HN 0.091 nan 8.280 nan 0.000 0.560 191 L N 4.983 126.321 121.223 0.191 0.000 2.044 191 L HA 0.052 4.394 4.340 0.003 0.000 0.205 191 L C 0.516 177.452 176.870 0.110 0.000 1.075 191 L CA 1.563 56.486 54.840 0.138 0.000 0.747 191 L CB 0.143 42.275 42.059 0.122 0.000 0.903 191 L HN 0.477 nan 8.230 nan 0.000 0.435 192 I N 0.841 121.470 120.570 0.098 0.000 2.353 192 I HA 0.294 4.466 4.170 0.003 0.000 0.293 192 I C -0.055 176.177 176.117 0.191 0.000 0.992 192 I CA -0.366 60.929 61.300 -0.009 0.000 1.268 192 I CB 0.977 38.913 38.000 -0.107 0.000 1.387 192 I HN 0.117 nan 8.210 nan 0.000 0.478 193 R N 4.287 124.880 120.500 0.154 0.000 2.807 193 R HA 0.705 5.047 4.340 0.003 0.000 0.276 193 R C -1.306 175.136 176.300 0.235 0.000 0.979 193 R CA -0.940 55.340 56.100 0.300 0.000 0.928 193 R CB 2.788 33.200 30.300 0.187 0.000 1.191 193 R HN 0.309 nan 8.270 nan 0.000 0.471 194 V N 1.630 121.666 119.914 0.205 0.000 2.532 194 V HA 0.278 4.399 4.120 0.003 0.000 0.295 194 V C -0.228 175.881 176.094 0.025 0.000 1.041 194 V CA -0.528 61.794 62.300 0.037 0.000 0.926 194 V CB 1.626 33.411 31.823 -0.063 0.000 0.992 194 V HN 0.676 nan 8.190 nan 0.000 0.457 195 E N 2.087 122.273 120.200 -0.023 0.000 2.199 195 E HA 0.629 4.981 4.350 0.003 0.000 0.269 195 E C 0.499 177.076 176.600 -0.039 0.000 0.899 195 E CA 0.435 56.824 56.400 -0.018 0.000 0.772 195 E CB 1.505 31.194 29.700 -0.019 0.000 1.155 195 E HN 0.884 nan 8.360 nan 0.000 0.408 196 G N 3.712 112.478 108.800 -0.056 0.000 2.176 196 G HA2 -0.229 3.733 3.960 0.003 0.000 0.232 196 G HA3 -0.229 3.733 3.960 0.003 0.000 0.232 196 G C -0.271 174.584 174.900 -0.075 0.000 0.986 196 G CA 0.021 45.083 45.100 -0.063 0.000 0.643 196 G HN 0.551 nan 8.290 nan 0.000 0.522 197 N N 0.452 119.101 118.700 -0.083 0.000 2.399 197 N HA 0.461 5.203 4.740 0.003 0.000 0.284 197 N C 1.475 176.892 175.510 -0.156 0.000 1.025 197 N CA -0.494 52.494 53.050 -0.103 0.000 0.885 197 N CB 1.386 39.826 38.487 -0.079 0.000 1.339 197 N HN 0.365 nan 8.380 nan 0.000 0.487 198 L N 0.829 121.872 121.223 -0.299 0.000 2.599 198 L HA 0.318 4.660 4.340 0.003 0.000 0.230 198 L C -0.355 176.070 176.870 -0.742 0.000 1.141 198 L CA 0.381 54.898 54.840 -0.537 0.000 0.877 198 L CB -0.324 41.304 42.059 -0.719 0.000 1.009 198 L HN 0.339 nan 8.230 nan 0.000 0.447 199 Y N 1.505 121.800 120.300 -0.009 0.000 2.517 199 Y HA 0.467 5.018 4.550 0.002 0.000 0.330 199 Y C -2.317 173.570 175.900 -0.022 0.000 0.917 199 Y CA -3.196 54.899 58.100 -0.008 0.000 1.131 199 Y CB -0.151 38.299 38.460 -0.016 0.000 1.175 199 Y HN 0.086 nan 8.280 nan 0.000 0.620 200 P HA 0.248 nan 4.420 nan 0.000 0.279 200 P C -0.626 176.652 177.300 -0.037 0.000 1.252 200 P CA -0.354 62.719 63.100 -0.045 0.000 0.811 200 P CB 1.854 33.464 31.700 -0.149 0.000 1.035 201 E N 0.946 121.072 120.200 -0.122 0.000 2.145 201 E HA 0.295 4.647 4.350 0.003 0.000 0.270 201 E C -1.074 175.441 176.600 -0.142 0.000 0.906 201 E CA -0.443 55.929 56.400 -0.046 0.000 0.761 201 E CB 0.907 30.602 29.700 -0.008 0.000 1.116 201 E HN 0.404 nan 8.360 nan 0.000 0.408 202 Y N 2.962 123.275 120.300 0.021 0.000 2.353 202 Y HA 0.329 4.883 4.550 0.008 0.000 0.340 202 Y C -0.028 175.933 175.900 0.102 0.000 0.972 202 Y CA -0.495 57.625 58.100 0.032 0.000 1.157 202 Y CB 0.701 39.024 38.460 -0.227 0.000 1.157 202 Y HN 0.288 nan 8.280 nan 0.000 0.495 203 L N 2.536 123.954 121.223 0.324 0.000 2.303 203 L HA 0.663 5.005 4.340 0.003 0.000 0.266 203 L C -0.601 176.453 176.870 0.307 0.000 1.011 203 L CA -1.112 53.877 54.840 0.249 0.000 0.818 203 L CB 2.359 44.501 42.059 0.138 0.000 1.326 203 L HN 0.474 nan 8.230 nan 0.000 0.435 204 E N 0.925 121.269 120.200 0.241 0.000 2.265 204 E HA 0.108 4.460 4.350 0.003 0.000 0.262 204 E C -1.486 175.198 176.600 0.140 0.000 0.889 204 E CA -0.628 55.933 56.400 0.267 0.000 0.789 204 E CB 1.587 31.490 29.700 0.338 0.000 1.221 204 E HN 0.564 nan 8.360 nan 0.000 0.414 205 D N 3.411 123.853 120.400 0.071 0.000 2.458 205 D HA -0.001 4.641 4.640 0.003 0.000 0.243 205 D C 1.254 177.452 176.300 -0.170 0.000 1.146 205 D CA 0.599 54.576 54.000 -0.038 0.000 0.877 205 D CB 1.066 41.828 40.800 -0.063 0.000 1.176 205 D HN 0.695 nan 8.370 nan 0.000 0.461 206 R N 3.635 124.034 120.500 -0.169 0.000 2.127 206 R HA -0.191 4.151 4.340 0.003 0.000 0.238 206 R C 2.070 178.039 176.300 -0.551 0.000 1.134 206 R CA 2.003 57.948 56.100 -0.258 0.000 0.975 206 R CB -0.891 29.336 30.300 -0.121 0.000 0.865 206 R HN 0.710 nan 8.270 nan 0.000 0.447 207 Q N -0.957 118.569 119.800 -0.457 0.000 2.287 207 Q HA -0.004 4.338 4.340 0.003 0.000 0.201 207 Q C 2.456 178.129 176.000 -0.545 0.000 0.946 207 Q CA 1.444 56.972 55.803 -0.459 0.000 0.868 207 Q CB 0.506 29.117 28.738 -0.212 0.000 0.967 207 Q HN 0.733 nan 8.270 nan 0.000 0.516 208 T N -2.686 111.654 114.554 -0.358 0.000 3.054 208 T HA 0.012 4.364 4.350 0.003 0.000 0.259 208 T C 0.428 175.113 174.700 -0.024 0.000 1.092 208 T CA 0.114 62.123 62.100 -0.151 0.000 1.121 208 T CB -0.063 68.766 68.868 -0.066 0.000 0.912 208 T HN 0.247 nan 8.240 nan 0.000 0.489 209 F N 0.579 120.528 119.950 -0.003 0.000 2.914 209 F HA -0.174 4.360 4.527 0.013 0.000 0.304 209 F C 0.630 176.386 175.800 -0.073 0.000 0.712 209 F CA -0.062 57.935 58.000 -0.004 0.000 1.211 209 F CB -2.272 36.724 39.000 -0.006 0.000 1.515 209 F HN 0.240 nan 8.300 nan 0.000 0.350 210 R N 0.469 120.986 120.500 0.028 0.000 2.539 210 R HA 0.311 4.653 4.340 0.003 0.000 0.275 210 R C 0.332 176.615 176.300 -0.028 0.000 1.077 210 R CA -0.453 55.596 56.100 -0.085 0.000 1.097 210 R CB 0.439 30.704 30.300 -0.059 0.000 1.018 210 R HN 0.078 nan 8.270 nan 0.000 0.483 211 H N 0.058 119.062 119.070 -0.110 0.000 2.505 211 H HA 0.378 4.933 4.556 -0.001 0.000 0.355 211 H C 0.206 175.458 175.328 -0.127 0.000 1.179 211 H CA -0.698 55.202 56.048 -0.246 0.000 1.343 211 H CB 1.660 30.984 29.762 -0.730 0.000 1.501 211 H HN 0.707 nan 8.280 nan 0.000 0.569 212 S N 0.153 115.921 115.700 0.113 0.000 2.567 212 S HA 0.456 4.928 4.470 0.003 0.000 0.270 212 S C -1.353 173.319 174.600 0.119 0.000 1.152 212 S CA -0.911 57.339 58.200 0.083 0.000 0.835 212 S CB 1.594 64.821 63.200 0.045 0.000 1.115 212 S HN 0.464 nan 8.310 nan 0.000 0.459 213 V N 1.694 121.622 119.914 0.024 0.000 2.577 213 V HA 0.788 4.910 4.120 0.003 0.000 0.303 213 V C -1.289 174.760 176.094 -0.074 0.000 1.042 213 V CA -0.419 61.797 62.300 -0.139 0.000 0.872 213 V CB 1.477 33.138 31.823 -0.270 0.000 0.998 213 V HN 0.997 nan 8.190 nan 0.000 0.423 214 V N 6.730 126.580 119.914 -0.105 0.000 2.513 214 V HA 0.699 4.821 4.120 0.003 0.000 0.299 214 V C -0.283 175.779 176.094 -0.054 0.000 1.035 214 V CA -0.477 61.798 62.300 -0.042 0.000 0.889 214 V CB 1.820 33.630 31.823 -0.022 0.000 0.988 214 V HN 0.748 nan 8.190 nan 0.000 0.440 215 V N 6.280 126.185 119.914 -0.016 0.000 2.925 215 V HA 0.635 4.757 4.120 0.003 0.000 0.311 215 V C -2.567 173.525 176.094 -0.004 0.000 1.104 215 V CA -2.427 59.860 62.300 -0.021 0.000 0.954 215 V CB 3.235 35.033 31.823 -0.043 0.000 1.022 215 V HN 0.778 nan 8.190 nan 0.000 0.427 216 P HA 0.111 nan 4.420 nan 0.000 0.268 216 P C -1.448 175.844 177.300 -0.013 0.000 1.205 216 P CA 0.268 63.367 63.100 -0.002 0.000 0.771 216 P CB 0.066 31.758 31.700 -0.013 0.000 0.858 217 Y N 3.171 123.434 120.300 -0.061 0.000 2.442 217 Y HA 0.125 4.677 4.550 0.003 0.000 0.330 217 Y C 0.177 176.042 175.900 -0.059 0.000 1.129 217 Y CA 0.444 58.504 58.100 -0.067 0.000 1.365 217 Y CB 0.414 38.814 38.460 -0.100 0.000 1.233 217 Y HN 0.329 nan 8.280 nan 0.000 0.529 218 E N 8.547 128.057 120.200 -1.150 0.000 2.222 218 E HA 0.317 4.669 4.350 0.003 0.000 0.267 218 E C -2.707 173.231 176.600 -1.104 0.000 0.884 218 E CA -2.088 53.815 56.400 -0.828 0.000 0.764 218 E CB 1.837 31.283 29.700 -0.424 0.000 1.169 218 E HN 0.488 nan 8.360 nan 0.000 0.413 219 P HA 0.301 nan 4.420 nan 0.000 0.276 219 P C -2.545 174.633 177.300 -0.203 0.000 1.252 219 P CA -1.568 61.398 63.100 -0.223 0.000 0.802 219 P CB -0.137 31.546 31.700 -0.028 0.000 1.035 220 P HA 0.166 nan 4.420 nan 0.000 0.270 220 P C -0.020 177.170 177.300 -0.183 0.000 1.223 220 P CA 0.095 63.070 63.100 -0.209 0.000 0.785 220 P CB 0.311 31.864 31.700 -0.245 0.000 0.923 221 E N 0.223 120.299 120.200 -0.207 0.000 2.392 221 E HA 0.323 4.675 4.350 0.003 0.000 0.259 221 E C 0.077 176.588 176.600 -0.149 0.000 1.108 221 E CA -0.635 55.669 56.400 -0.160 0.000 0.916 221 E CB 0.321 29.927 29.700 -0.158 0.000 0.989 221 E HN 0.462 nan 8.360 nan 0.000 0.432 222 A N 1.296 124.051 122.820 -0.109 0.000 2.566 222 A HA 0.317 4.639 4.320 0.003 0.000 0.245 222 A C 1.183 178.705 177.584 -0.104 0.000 1.056 222 A CA 0.795 52.777 52.037 -0.091 0.000 0.757 222 A CB -0.755 18.205 19.000 -0.067 0.000 0.979 222 A HN 0.834 nan 8.150 nan 0.000 0.508 223 G N 1.109 109.849 108.800 -0.100 0.000 2.143 223 G HA2 -0.140 3.822 3.960 0.003 0.000 0.249 223 G HA3 -0.140 3.822 3.960 0.003 0.000 0.249 223 G C 0.391 175.198 174.900 -0.155 0.000 0.981 223 G CA 0.653 45.692 45.100 -0.101 0.000 0.665 223 G HN 1.740 nan 8.290 nan 0.000 0.528 224 S N -0.881 114.687 115.700 -0.221 0.000 2.501 224 S HA 0.623 5.095 4.470 0.003 0.000 0.301 224 S C 0.906 175.273 174.600 -0.389 0.000 1.096 224 S CA -0.129 57.845 58.200 -0.378 0.000 1.063 224 S CB 1.539 64.448 63.200 -0.485 0.000 1.042 224 S HN 0.280 nan 8.310 nan 0.000 0.494 225 E N 1.636 121.533 120.200 -0.505 0.000 2.474 225 E HA 0.137 4.489 4.350 0.003 0.000 0.194 225 E C -0.832 175.357 176.600 -0.685 0.000 1.041 225 E CA 0.175 56.312 56.400 -0.437 0.000 0.874 225 E CB 0.374 29.904 29.700 -0.283 0.000 0.914 225 E HN 0.706 nan 8.360 nan 0.000 0.498 226 Y N -2.908 116.935 120.300 -0.761 0.000 2.625 226 Y HA 0.526 5.078 4.550 0.003 0.000 0.338 226 Y C -0.585 175.038 175.900 -0.461 0.000 1.123 226 Y CA -1.477 56.115 58.100 -0.846 0.000 1.046 226 Y CB 1.170 38.701 38.460 -1.548 0.000 1.299 226 Y HN -0.301 nan 8.280 nan 0.000 0.464 227 T N 1.025 115.514 114.554 -0.109 0.000 2.823 227 T HA 0.611 4.963 4.350 0.003 0.000 0.279 227 T C -0.991 173.692 174.700 -0.027 0.000 0.998 227 T CA -0.308 61.726 62.100 -0.110 0.000 0.994 227 T CB 0.783 69.550 68.868 -0.168 0.000 0.960 227 T HN 0.815 nan 8.240 nan 0.000 0.448 228 T N 5.847 120.360 114.554 -0.068 0.000 2.771 228 T HA 0.566 4.917 4.350 0.003 0.000 0.281 228 T C -0.224 174.319 174.700 -0.261 0.000 0.982 228 T CA -0.439 61.573 62.100 -0.146 0.000 0.978 228 T CB 0.341 69.125 68.868 -0.139 0.000 0.930 228 T HN 0.543 nan 8.240 nan 0.000 0.447 229 I N 3.080 123.459 120.570 -0.319 0.000 2.441 229 I HA 0.334 4.506 4.170 0.003 0.000 0.295 229 I C -0.021 175.756 176.117 -0.566 0.000 0.994 229 I CA -0.999 60.058 61.300 -0.406 0.000 1.144 229 I CB 1.441 39.197 38.000 -0.407 0.000 1.314 229 I HN 0.492 nan 8.210 nan 0.000 0.445 230 H N 5.824 124.674 119.070 -0.366 0.000 2.519 230 H HA 0.370 4.928 4.556 0.003 0.000 0.316 230 H C -1.226 173.895 175.328 -0.344 0.000 1.065 230 H CA -0.210 55.689 56.048 -0.249 0.000 1.264 230 H CB 1.146 30.833 29.762 -0.125 0.000 1.413 230 H HN 0.360 nan 8.280 nan 0.000 0.465 231 Y N 1.419 121.780 120.300 0.101 0.000 2.528 231 Y HA 0.386 4.937 4.550 0.002 0.000 0.335 231 Y C 0.324 176.201 175.900 -0.039 0.000 1.093 231 Y CA -0.719 57.375 58.100 -0.010 0.000 1.134 231 Y CB 1.732 40.153 38.460 -0.064 0.000 1.253 231 Y HN 0.337 nan 8.280 nan 0.000 0.478 232 K N 1.354 121.761 120.400 0.012 0.000 2.468 232 K HA 0.446 4.768 4.320 0.003 0.000 0.252 232 K C -2.052 174.420 176.600 -0.212 0.000 0.932 232 K CA -0.887 55.393 56.287 -0.011 0.000 0.794 232 K CB 2.151 34.681 32.500 0.051 0.000 1.241 232 K HN 0.477 nan 8.250 nan 0.000 0.428 233 Y N 2.276 122.645 120.300 0.116 0.000 2.331 233 Y HA 0.220 4.771 4.550 0.002 0.000 0.338 233 Y C 0.815 176.728 175.900 0.022 0.000 0.976 233 Y CA -0.900 57.242 58.100 0.069 0.000 1.137 233 Y CB 1.273 39.766 38.460 0.054 0.000 1.172 233 Y HN 0.395 nan 8.280 nan 0.000 0.478 234 M N 2.300 121.962 119.600 0.102 0.000 2.530 234 M HA 0.192 4.674 4.480 0.003 0.000 0.231 234 M C -0.680 175.544 176.300 -0.128 0.000 1.180 234 M CA 0.121 55.420 55.300 -0.002 0.000 0.985 234 M CB -1.044 31.561 32.600 0.008 0.000 1.623 234 M HN 0.545 nan 8.290 nan 0.000 0.475 235 C N -0.037 119.220 119.300 -0.071 0.000 3.239 235 C HA 0.481 4.943 4.460 0.003 0.000 0.317 235 C C -0.033 174.939 174.990 -0.030 0.000 1.310 235 C CA -1.304 57.635 59.018 -0.132 0.000 1.371 235 C CB 2.267 30.012 27.740 0.009 0.000 1.714 235 C HN 0.380 nan 8.230 nan 0.000 0.473 236 N N 0.763 119.459 118.700 -0.007 0.000 2.493 236 N HA 0.237 4.979 4.740 0.003 0.000 0.275 236 N C 0.851 176.381 175.510 0.033 0.000 1.186 236 N CA -0.085 52.980 53.050 0.027 0.000 0.978 236 N CB 1.449 39.970 38.487 0.057 0.000 1.184 236 N HN 0.650 nan 8.380 nan 0.000 0.487 237 S N 0.153 115.860 115.700 0.010 0.000 2.399 237 S HA -0.136 4.336 4.470 0.003 0.000 0.231 237 S C 1.741 176.361 174.600 0.033 0.000 1.022 237 S CA 1.290 59.495 58.200 0.009 0.000 0.983 237 S CB -0.140 63.045 63.200 -0.025 0.000 0.803 237 S HN 0.748 nan 8.310 nan 0.000 0.480 238 S N -0.179 115.543 115.700 0.038 0.000 2.603 238 S HA 0.088 4.560 4.470 0.003 0.000 0.220 238 S C 0.637 175.270 174.600 0.055 0.000 0.967 238 S CA -0.346 57.879 58.200 0.040 0.000 0.920 238 S CB -0.907 62.317 63.200 0.039 0.000 0.773 238 S HN 0.382 nan 8.310 nan 0.000 0.529 239 C N 3.462 122.811 119.300 0.081 0.000 2.519 239 C HA 0.155 4.617 4.460 0.003 0.000 0.402 239 C C 0.910 175.950 174.990 0.084 0.000 1.475 239 C CA -0.276 58.811 59.018 0.114 0.000 1.504 239 C CB -1.704 26.138 27.740 0.171 0.000 2.454 239 C HN 0.737 nan 8.230 nan 0.000 0.615 240 M N 4.380 124.021 119.600 0.068 0.000 2.252 240 M HA 0.337 4.819 4.480 0.003 0.000 0.348 240 M C 1.294 177.625 176.300 0.052 0.000 1.334 240 M CA 1.844 57.169 55.300 0.041 0.000 1.071 240 M CB 0.136 32.750 32.600 0.023 0.000 1.763 240 M HN 1.013 nan 8.290 nan 0.000 0.452 241 G N 2.879 111.699 108.800 0.034 0.000 2.184 241 G HA2 -0.229 3.733 3.960 0.003 0.000 0.264 241 G HA3 -0.229 3.733 3.960 0.003 0.000 0.264 241 G C 0.140 175.076 174.900 0.060 0.000 0.975 241 G CA 0.273 45.397 45.100 0.039 0.000 0.642 241 G HN 1.143 nan 8.290 nan 0.000 0.536 242 G N -1.146 107.700 108.800 0.075 0.000 3.407 242 G HA2 0.560 4.522 3.960 0.003 0.000 0.187 242 G HA3 0.560 4.522 3.960 0.003 0.000 0.187 242 G C 1.254 176.225 174.900 0.120 0.000 1.262 242 G CA 0.272 45.438 45.100 0.109 0.000 0.808 242 G HN 0.231 nan 8.290 nan 0.000 0.687 243 M N 0.280 119.976 119.600 0.159 0.000 2.358 243 M HA -0.004 4.478 4.480 0.003 0.000 0.264 243 M C 1.119 177.458 176.300 0.065 0.000 1.064 243 M CA 0.909 56.348 55.300 0.233 0.000 1.093 243 M CB -0.337 32.381 32.600 0.197 0.000 1.401 243 M HN 0.512 nan 8.290 nan 0.000 0.440 244 N N 2.069 120.789 118.700 0.032 0.000 2.698 244 N HA -0.241 4.501 4.740 0.003 0.000 0.258 244 N C -0.546 174.943 175.510 -0.036 0.000 0.978 244 N CA 1.096 54.138 53.050 -0.013 0.000 0.777 244 N CB -0.590 37.866 38.487 -0.052 0.000 0.907 244 N HN 0.529 nan 8.380 nan 0.000 0.543 245 R N -2.988 117.510 120.500 -0.003 0.000 3.963 245 R HA -0.248 4.094 4.340 0.003 0.000 0.394 245 R C -0.560 175.730 176.300 -0.017 0.000 1.131 245 R CA 1.317 57.414 56.100 -0.005 0.000 1.059 245 R CB -1.653 28.643 30.300 -0.007 0.000 1.614 245 R HN 0.511 nan 8.270 nan 0.000 0.546 246 R N 2.090 122.574 120.500 -0.026 0.000 2.221 246 R HA 0.247 4.589 4.340 0.003 0.000 0.327 246 R C -1.977 174.390 176.300 0.112 0.000 1.033 246 R CA -1.692 54.394 56.100 -0.024 0.000 0.887 246 R CB 0.788 30.922 30.300 -0.276 0.000 1.057 246 R HN -0.037 nan 8.270 nan 0.000 0.455 247 P HA 0.022 nan 4.420 nan 0.000 0.269 247 P C -0.412 176.928 177.300 0.067 0.000 1.209 247 P CA 0.193 63.312 63.100 0.032 0.000 0.776 247 P CB 0.715 32.417 31.700 0.003 0.000 0.876 248 I N -0.957 119.578 120.570 -0.059 0.000 3.067 248 I HA 0.654 4.826 4.170 0.003 0.000 0.312 248 I C -1.292 174.720 176.117 -0.175 0.000 1.073 248 I CA -1.606 59.611 61.300 -0.139 0.000 1.016 248 I CB 1.862 39.697 38.000 -0.275 0.000 1.227 248 I HN 0.004 nan 8.210 nan 0.000 0.456 249 L N 1.570 122.676 121.223 -0.196 0.000 2.365 249 L HA 0.556 4.898 4.340 0.003 0.000 0.273 249 L C -0.314 176.369 176.870 -0.312 0.000 1.000 249 L CA -0.045 54.655 54.840 -0.233 0.000 0.819 249 L CB 2.033 44.006 42.059 -0.143 0.000 1.284 249 L HN 0.693 nan 8.230 nan 0.000 0.418 250 T N 4.644 118.876 114.554 -0.537 0.000 2.749 250 T HA 0.562 4.914 4.350 0.003 0.000 0.287 250 T C -0.151 174.278 174.700 -0.452 0.000 0.970 250 T CA -0.259 61.511 62.100 -0.550 0.000 0.980 250 T CB 0.493 68.851 68.868 -0.851 0.000 0.924 250 T HN 0.149 nan 8.240 nan 0.000 0.456 251 I N 5.083 125.524 120.570 -0.215 0.000 2.312 251 I HA 0.366 4.538 4.170 0.003 0.000 0.290 251 I C -0.190 175.926 176.117 -0.001 0.000 1.008 251 I CA -0.867 60.389 61.300 -0.072 0.000 1.226 251 I CB 1.049 39.028 38.000 -0.034 0.000 1.371 251 I HN 0.431 nan 8.210 nan 0.000 0.468 252 I N 5.012 125.657 120.570 0.125 0.000 2.377 252 I HA 0.355 4.527 4.170 0.003 0.000 0.293 252 I C 0.500 176.769 176.117 0.254 0.000 0.987 252 I CA -0.269 61.161 61.300 0.216 0.000 1.185 252 I CB 1.578 39.804 38.000 0.376 0.000 1.341 252 I HN 0.486 nan 8.210 nan 0.000 0.455 253 T N 6.913 121.542 114.554 0.124 0.000 2.886 253 T HA 0.562 4.914 4.350 0.003 0.000 0.292 253 T C -1.185 173.391 174.700 -0.206 0.000 1.012 253 T CA -0.495 61.605 62.100 0.001 0.000 0.982 253 T CB 1.276 70.155 68.868 0.019 0.000 1.018 253 T HN 0.377 nan 8.240 nan 0.000 0.451 254 L N 4.781 125.700 121.223 -0.508 0.000 2.264 254 L HA 0.656 4.998 4.340 0.003 0.000 0.289 254 L C -0.405 176.280 176.870 -0.308 0.000 1.044 254 L CA 0.199 54.691 54.840 -0.580 0.000 0.807 254 L CB 0.737 42.156 42.059 -1.067 0.000 1.192 254 L HN 0.729 nan 8.230 nan 0.000 0.425 255 E N 2.199 122.275 120.200 -0.207 0.000 2.312 255 E HA 0.381 4.733 4.350 0.003 0.000 0.267 255 E C -1.288 175.233 176.600 -0.132 0.000 0.894 255 E CA -0.932 55.391 56.400 -0.127 0.000 0.773 255 E CB 1.558 31.216 29.700 -0.070 0.000 1.241 255 E HN 0.707 nan 8.360 nan 0.000 0.432 256 D N -0.193 120.147 120.400 -0.101 0.000 2.433 256 D HA -0.015 4.627 4.640 0.003 0.000 0.255 256 D C 1.017 177.282 176.300 -0.058 0.000 1.226 256 D CA -0.388 53.555 54.000 -0.095 0.000 1.015 256 D CB 0.422 41.181 40.800 -0.069 0.000 1.091 256 D HN 0.342 nan 8.370 nan 0.000 0.527 257 S N -1.007 114.666 115.700 -0.046 0.000 2.440 257 S HA -0.175 4.297 4.470 0.003 0.000 0.238 257 S C 1.534 176.121 174.600 -0.023 0.000 1.010 257 S CA 1.000 59.182 58.200 -0.030 0.000 0.972 257 S CB -0.639 62.546 63.200 -0.025 0.000 0.774 257 S HN 0.373 nan 8.310 nan 0.000 0.501 258 S N 0.216 115.904 115.700 -0.021 0.000 2.575 258 S HA 0.482 4.954 4.470 0.003 0.000 0.215 258 S C 1.431 176.023 174.600 -0.013 0.000 0.966 258 S CA 0.308 58.500 58.200 -0.014 0.000 0.911 258 S CB 0.160 63.355 63.200 -0.009 0.000 0.780 258 S HN 1.051 nan 8.310 nan 0.000 0.514 259 G N 2.099 110.888 108.800 -0.019 0.000 2.175 259 G HA2 -0.220 3.742 3.960 0.003 0.000 0.244 259 G HA3 -0.220 3.742 3.960 0.003 0.000 0.244 259 G C -0.169 174.723 174.900 -0.013 0.000 0.982 259 G CA -0.497 44.593 45.100 -0.017 0.000 0.641 259 G HN 0.458 nan 8.290 nan 0.000 0.527 260 N N 0.404 119.099 118.700 -0.009 0.000 2.492 260 N HA 0.312 5.054 4.740 0.003 0.000 0.260 260 N C 0.245 175.760 175.510 0.008 0.000 1.215 260 N CA -0.178 52.875 53.050 0.005 0.000 0.923 260 N CB 1.374 39.870 38.487 0.015 0.000 1.092 260 N HN 0.310 nan 8.380 nan 0.000 0.448 261 L N 2.692 123.936 121.223 0.034 0.000 2.410 261 L HA 0.069 4.411 4.340 0.003 0.000 0.273 261 L C 0.974 177.916 176.870 0.120 0.000 1.144 261 L CA 0.403 55.282 54.840 0.065 0.000 0.863 261 L CB 0.219 42.335 42.059 0.094 0.000 1.140 261 L HN 0.549 nan 8.230 nan 0.000 0.463 262 L N 4.098 125.348 121.223 0.045 0.000 2.388 262 L HA 0.469 4.811 4.340 0.003 0.000 0.209 262 L C 0.925 177.800 176.870 0.008 0.000 1.061 262 L CA 0.380 55.248 54.840 0.047 0.000 0.834 262 L CB -0.006 41.980 42.059 -0.120 0.000 1.029 262 L HN 0.764 nan 8.230 nan 0.000 0.473 263 G N -0.094 108.674 108.800 -0.054 0.000 2.646 263 G HA2 0.592 4.554 3.960 0.003 0.000 0.291 263 G HA3 0.592 4.554 3.960 0.003 0.000 0.291 263 G C -1.840 173.145 174.900 0.141 0.000 1.445 263 G CA -0.485 44.618 45.100 0.005 0.000 0.814 263 G HN -0.052 nan 8.290 nan 0.000 0.495 264 R N 0.511 121.260 120.500 0.416 0.000 2.561 264 R HA 0.553 4.894 4.340 0.003 0.000 0.266 264 R C -2.417 174.138 176.300 0.425 0.000 1.091 264 R CA -0.590 55.758 56.100 0.413 0.000 0.927 264 R CB 2.426 32.897 30.300 0.285 0.000 1.240 264 R HN 0.588 nan 8.270 nan 0.000 0.449 265 D N 0.733 121.375 120.400 0.403 0.000 2.610 265 D HA 0.597 5.239 4.640 0.003 0.000 0.271 265 D C -1.619 174.833 176.300 0.254 0.000 1.174 265 D CA 0.009 54.168 54.000 0.266 0.000 0.949 265 D CB 2.495 43.381 40.800 0.144 0.000 1.430 265 D HN 0.617 nan 8.370 nan 0.000 0.467 266 S N -0.450 115.403 115.700 0.256 0.000 2.588 266 S HA 0.834 5.306 4.470 0.003 0.000 0.269 266 S C -1.414 173.402 174.600 0.359 0.000 1.157 266 S CA -0.927 57.402 58.200 0.214 0.000 0.824 266 S CB 1.303 64.541 63.200 0.063 0.000 1.126 266 S HN 0.544 nan 8.310 nan 0.000 0.464 267 F N -1.249 118.777 119.950 0.127 0.000 2.654 267 F HA 0.783 5.312 4.527 0.004 0.000 0.308 267 F C -0.673 175.137 175.800 0.017 0.000 1.108 267 F CA -0.996 57.067 58.000 0.104 0.000 0.957 267 F CB 0.988 40.105 39.000 0.195 0.000 1.309 267 F HN 0.829 nan 8.300 nan 0.000 0.446 268 E N 1.006 121.251 120.200 0.074 0.000 2.349 268 E HA 0.589 4.941 4.350 0.003 0.000 0.265 268 E C -1.628 174.918 176.600 -0.090 0.000 1.064 268 E CA -0.840 55.507 56.400 -0.089 0.000 0.886 268 E CB 1.915 31.552 29.700 -0.104 0.000 1.036 268 E HN 0.742 nan 8.360 nan 0.000 0.413 269 V N 3.940 123.714 119.914 -0.234 0.000 2.888 269 V HA 0.528 4.650 4.120 0.003 0.000 0.309 269 V C -1.553 174.312 176.094 -0.382 0.000 1.114 269 V CA -0.711 61.400 62.300 -0.314 0.000 0.940 269 V CB 1.901 33.455 31.823 -0.448 0.000 1.021 269 V HN 0.769 nan 8.190 nan 0.000 0.426 270 R N 5.120 125.349 120.500 -0.452 0.000 2.451 270 R HA 0.688 5.030 4.340 0.003 0.000 0.307 270 R C -1.999 174.162 176.300 -0.233 0.000 0.965 270 R CA -0.449 55.439 56.100 -0.352 0.000 0.865 270 R CB 1.962 31.983 30.300 -0.466 0.000 1.174 270 R HN 0.634 nan 8.270 nan 0.000 0.455 271 V N 5.352 125.171 119.914 -0.158 0.000 2.364 271 V HA 0.379 4.501 4.120 0.003 0.000 0.272 271 V C 0.405 176.499 176.094 0.000 0.000 1.036 271 V CA -0.458 61.802 62.300 -0.068 0.000 0.880 271 V CB 0.388 32.183 31.823 -0.046 0.000 0.991 271 V HN 0.972 nan 8.190 nan 0.000 0.460 272 C N 2.587 121.914 119.300 0.046 0.000 3.340 272 C HA 0.901 5.363 4.460 0.003 0.000 0.333 272 C C 1.432 176.467 174.990 0.076 0.000 1.464 272 C CA -0.124 58.934 59.018 0.067 0.000 1.337 272 C CB 1.327 29.121 27.740 0.091 0.000 1.740 272 C HN 0.828 nan 8.230 nan 0.000 0.450 273 A N -0.849 122.014 122.820 0.071 0.000 1.930 273 A HA 0.192 4.514 4.320 0.003 0.000 0.215 273 A C 0.969 178.592 177.584 0.065 0.000 1.176 273 A CA 1.476 53.553 52.037 0.065 0.000 0.632 273 A CB -0.623 18.411 19.000 0.057 0.000 0.819 273 A HN 1.020 nan 8.150 nan 0.000 0.445 274 C N -0.183 119.157 119.300 0.067 0.000 2.816 274 C HA 0.408 4.870 4.460 0.003 0.000 0.255 274 C C -1.645 173.385 174.990 0.067 0.000 1.141 274 C CA -0.880 58.172 59.018 0.056 0.000 1.554 274 C CB 0.411 28.172 27.740 0.036 0.000 1.778 274 C HN 0.367 nan 8.230 nan 0.000 0.429 275 P HA -0.140 nan 4.420 nan 0.000 0.215 275 P C 1.757 179.041 177.300 -0.027 0.000 1.157 275 P CA 1.997 65.179 63.100 0.137 0.000 0.874 275 P CB 0.205 32.005 31.700 0.167 0.000 0.790 276 G N -0.128 108.653 108.800 -0.032 0.000 2.459 276 G HA2 -0.310 3.652 3.960 0.003 0.000 0.217 276 G HA3 -0.310 3.652 3.960 0.003 0.000 0.217 276 G C 1.737 176.561 174.900 -0.127 0.000 1.183 276 G CA 0.980 46.026 45.100 -0.090 0.000 0.776 276 G HN 0.217 nan 8.290 nan 0.000 0.552 277 R N 0.390 120.848 120.500 -0.069 0.000 2.073 277 R HA -0.105 4.237 4.340 0.003 0.000 0.234 277 R C 2.093 178.340 176.300 -0.088 0.000 1.134 277 R CA 1.956 58.019 56.100 -0.061 0.000 0.952 277 R CB -0.388 29.900 30.300 -0.019 0.000 0.850 277 R HN 0.228 nan 8.270 nan 0.000 0.433 278 D N -0.080 120.280 120.400 -0.066 0.000 2.144 278 D HA -0.169 4.473 4.640 0.003 0.000 0.200 278 D C 1.931 178.070 176.300 -0.269 0.000 0.978 278 D CA 0.932 54.913 54.000 -0.031 0.000 0.833 278 D CB -0.327 40.569 40.800 0.161 0.000 0.961 278 D HN 0.294 nan 8.370 nan 0.000 0.470 279 R N 0.943 120.992 120.500 -0.753 0.000 2.081 279 R HA -0.107 4.235 4.340 0.003 0.000 0.235 279 R C 2.257 178.221 176.300 -0.559 0.000 1.131 279 R CA 1.127 56.398 56.100 -1.382 0.000 0.960 279 R CB -0.019 29.474 30.300 -1.345 0.000 0.856 279 R HN 0.060 nan 8.270 nan 0.000 0.436 280 R N -0.179 120.125 120.500 -0.327 0.000 2.083 280 R HA -0.112 4.230 4.340 0.003 0.000 0.237 280 R C 1.868 178.100 176.300 -0.114 0.000 1.137 280 R CA 2.191 58.185 56.100 -0.177 0.000 0.951 280 R CB -0.408 29.822 30.300 -0.117 0.000 0.851 280 R HN 0.229 nan 8.270 nan 0.000 0.434 281 T N 1.052 115.549 114.554 -0.094 0.000 2.635 281 T HA -0.163 4.189 4.350 0.003 0.000 0.267 281 T C 1.422 176.121 174.700 -0.000 0.000 1.040 281 T CA 1.915 63.997 62.100 -0.031 0.000 1.156 281 T CB -0.183 68.681 68.868 -0.005 0.000 0.863 281 T HN 0.483 nan 8.240 nan 0.000 0.430 282 E N 0.605 120.807 120.200 0.005 0.000 2.274 282 E HA -0.074 4.278 4.350 0.003 0.000 0.194 282 E C 2.270 178.910 176.600 0.066 0.000 0.996 282 E CA 0.660 57.103 56.400 0.070 0.000 0.840 282 E CB -0.036 29.768 29.700 0.172 0.000 0.772 282 E HN 0.615 nan 8.360 nan 0.000 0.491 283 E N 1.101 121.299 120.200 -0.003 0.000 2.076 283 E HA -0.152 4.200 4.350 0.003 0.000 0.190 283 E C 1.994 178.649 176.600 0.092 0.000 0.979 283 E CA 0.949 57.367 56.400 0.031 0.000 0.807 283 E CB 0.040 29.704 29.700 -0.060 0.000 0.761 283 E HN 0.380 nan 8.360 nan 0.000 0.454 284 E N 0.911 121.132 120.200 0.035 0.000 2.208 284 E HA -0.130 4.222 4.350 0.003 0.000 0.193 284 E C 1.546 178.171 176.600 0.041 0.000 0.988 284 E CA 0.750 57.167 56.400 0.029 0.000 0.828 284 E CB -0.131 29.570 29.700 0.002 0.000 0.763 284 E HN 0.071 nan 8.360 nan 0.000 0.478 285 N N 0.855 119.592 118.700 0.063 0.000 2.080 285 N HA -0.121 4.620 4.740 0.003 0.000 0.189 285 N C 1.391 176.953 175.510 0.086 0.000 1.036 285 N CA 1.081 54.170 53.050 0.064 0.000 0.846 285 N CB -0.491 38.041 38.487 0.077 0.000 1.015 285 N HN 0.204 nan 8.380 nan 0.000 0.423 286 F N 1.734 121.677 119.950 -0.011 0.000 2.126 286 F HA -0.149 4.380 4.527 0.004 0.000 0.299 286 F C 2.555 178.345 175.800 -0.016 0.000 1.096 286 F CA 1.953 59.947 58.000 -0.011 0.000 1.255 286 F CB -0.555 38.437 39.000 -0.013 0.000 0.997 286 F HN 0.026 nan 8.300 nan 0.000 0.479 287 R N 0.832 121.335 120.500 0.005 0.000 2.193 287 R HA -0.066 4.276 4.340 0.003 0.000 0.229 287 R C 2.161 178.375 176.300 -0.143 0.000 1.110 287 R CA 1.873 57.917 56.100 -0.095 0.000 0.988 287 R CB -2.186 28.123 30.300 0.016 0.000 0.871 287 R HN 0.500 nan 8.270 nan 0.000 0.458 288 K N 0.143 120.481 120.400 -0.104 0.000 2.360 288 K HA -0.034 4.288 4.320 0.003 0.000 0.201 288 K C 2.466 178.991 176.600 -0.125 0.000 1.046 288 K CA 2.137 58.372 56.287 -0.087 0.000 0.940 288 K CB -1.000 31.470 32.500 -0.051 0.000 0.748 288 K HN 0.769 nan 8.250 nan 0.000 0.465 289 K N -0.015 120.257 120.400 -0.213 0.000 2.354 289 K HA 0.434 4.756 4.320 0.003 0.000 0.194 289 K C 1.578 178.040 176.600 -0.230 0.000 1.045 289 K CA 0.924 57.081 56.287 -0.216 0.000 1.026 289 K CB -0.544 31.801 32.500 -0.259 0.000 0.866 289 K HN 0.869 nan 8.250 nan 0.000 0.530 290 E N 0.000 120.033 120.200 -0.278 0.000 2.725 290 E HA 0.000 4.352 4.350 0.003 0.000 0.291 290 E CA 0.000 56.276 56.400 -0.206 0.000 0.976 290 E CB 0.000 29.581 29.700 -0.199 0.000 0.812 290 E HN 0.000 nan 8.360 nan 0.000 0.440