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 2clt_1_A DATA FIRST_RESID 81 DATA SEQUENCE FVLTEGNPRW EQTHLTYRIE NYTPDLPRAD VDHAIEKAFQ LWSNVTPLTF DATA SEQUENCE TKVSEGQADI MISFVRGDHR DNSPFDGPGG NLAHAFQPGP GIGGDAHFDE DATA SEQUENCE DERWTNNFRE YNLHRVAAHA LGHSLGLSHS TDIGALMYPS YTFSGDVQLA DATA SEQUENCE QDDIDGIQAI YGRSQNPVQP IGPQTPKAcD SKLTFDAITT IRGEVMFFKD DATA SEQUENCE RFYMRTNPFY PEVELNFISV FWPQLPNGLE AAYEFADRDE VRFFKGNKYW DATA SEQUENCE AVQGQNVLHG YPKDIYSSFG FPRTVKHIDA ALSEENTGKT YFFVANKYWR DATA SEQUENCE YDEYKRSMDP GYPKMIAHDF PGIGHKVDAV FMKDGFFYFF HGTRQYKFDP DATA SEQUENCE KTKRILTLQK ANSWFNc 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 81 F HA 0.000 nan 4.527 nan 0.000 0.279 81 F C 0.000 175.841 175.800 0.068 0.000 0.967 81 F CA 0.000 58.053 58.000 0.088 0.000 1.383 81 F CB 0.000 39.054 39.000 0.090 0.000 1.145 82 V N 3.130 123.255 119.914 0.352 0.000 2.569 82 V HA 0.462 4.585 4.120 0.006 0.000 0.301 82 V C -0.419 175.811 176.094 0.226 0.000 1.044 82 V CA -0.749 61.680 62.300 0.214 0.000 0.874 82 V CB 1.713 33.609 31.823 0.121 0.000 1.002 82 V HN 0.830 nan 8.190 nan 0.000 0.424 83 L N 3.169 124.514 121.223 0.205 0.000 2.326 83 L HA 0.385 4.729 4.340 0.006 0.000 0.278 83 L C 0.820 177.715 176.870 0.041 0.000 1.092 83 L CA -0.250 54.656 54.840 0.110 0.000 0.810 83 L CB 1.209 43.325 42.059 0.094 0.000 1.153 83 L HN 0.603 nan 8.230 nan 0.000 0.439 84 T N 2.218 116.775 114.554 0.005 0.000 2.891 84 T HA -0.018 4.336 4.350 0.006 0.000 0.296 84 T C 0.175 174.855 174.700 -0.033 0.000 1.025 84 T CA -0.310 61.775 62.100 -0.025 0.000 1.149 84 T CB 0.003 68.841 68.868 -0.049 0.000 1.007 84 T HN 0.391 nan 8.240 nan 0.000 0.528 85 E N 1.730 121.909 120.200 -0.035 0.000 2.529 85 E HA 0.342 4.696 4.350 0.006 0.000 0.259 85 E C 1.444 178.015 176.600 -0.047 0.000 0.966 85 E CA 1.219 57.598 56.400 -0.035 0.000 0.937 85 E CB -0.284 29.394 29.700 -0.037 0.000 0.923 85 E HN 0.885 nan 8.360 nan 0.000 0.468 86 G N 3.183 111.956 108.800 -0.044 0.000 2.213 86 G HA2 -0.359 3.605 3.960 0.006 0.000 0.236 86 G HA3 -0.359 3.605 3.960 0.006 0.000 0.236 86 G C -0.006 174.857 174.900 -0.062 0.000 0.991 86 G CA -0.171 44.897 45.100 -0.052 0.000 0.629 86 G HN 0.562 nan 8.290 nan 0.000 0.517 87 N N 0.160 118.822 118.700 -0.063 0.000 2.696 87 N HA -0.115 4.628 4.740 0.006 0.000 0.256 87 N C -1.998 173.447 175.510 -0.109 0.000 1.031 87 N CA 1.502 54.504 53.050 -0.079 0.000 0.730 87 N CB -1.070 37.375 38.487 -0.070 0.000 0.894 87 N HN 0.682 nan 8.380 nan 0.000 0.544 88 P HA 0.206 nan 4.420 nan 0.000 0.271 88 P C 0.004 177.186 177.300 -0.197 0.000 1.216 88 P CA 0.252 63.251 63.100 -0.168 0.000 0.776 88 P CB 1.163 32.752 31.700 -0.185 0.000 0.881 89 R N 2.412 122.786 120.500 -0.210 0.000 2.626 89 R HA 0.326 4.670 4.340 0.006 0.000 0.274 89 R C -1.211 175.053 176.300 -0.061 0.000 1.031 89 R CA -0.751 55.261 56.100 -0.146 0.000 0.898 89 R CB 1.026 31.212 30.300 -0.188 0.000 1.222 89 R HN 0.361 nan 8.270 nan 0.000 0.455 90 W N 3.401 124.847 121.300 0.244 0.000 2.216 90 W HA 0.169 4.832 4.660 0.006 0.000 0.326 90 W C 1.002 177.614 176.519 0.154 0.000 1.319 90 W CA -0.079 57.376 57.345 0.183 0.000 1.213 90 W CB 0.867 30.425 29.460 0.164 0.000 1.171 90 W HN 0.660 nan 8.180 nan 0.000 0.557 91 E N 1.178 121.573 120.200 0.325 0.000 2.158 91 E HA -0.114 4.240 4.350 0.006 0.000 0.191 91 E C 0.680 177.380 176.600 0.166 0.000 0.982 91 E CA 0.540 57.056 56.400 0.194 0.000 0.823 91 E CB 0.141 29.919 29.700 0.130 0.000 0.766 91 E HN 0.407 nan 8.360 nan 0.000 0.468 92 Q N 0.267 120.171 119.800 0.173 0.000 2.260 92 Q HA 0.089 4.432 4.340 0.006 0.000 0.238 92 Q C 1.026 177.016 176.000 -0.016 0.000 0.948 92 Q CA 0.316 56.160 55.803 0.069 0.000 0.895 92 Q CB 1.518 30.286 28.738 0.050 0.000 1.218 92 Q HN 0.160 nan 8.270 nan 0.000 0.470 93 T N -3.131 111.334 114.554 -0.149 0.000 3.040 93 T HA 0.084 4.438 4.350 0.006 0.000 0.250 93 T C 0.194 174.532 174.700 -0.604 0.000 1.058 93 T CA 0.160 62.051 62.100 -0.347 0.000 0.988 93 T CB 0.185 68.827 68.868 -0.376 0.000 0.993 93 T HN 0.402 nan 8.240 nan 0.000 0.519 94 H N 1.467 120.430 119.070 -0.180 0.000 2.691 94 H HA 0.501 5.061 4.556 0.006 0.000 0.281 94 H C -0.402 174.783 175.328 -0.237 0.000 1.121 94 H CA -0.638 55.278 56.048 -0.220 0.000 1.254 94 H CB 0.554 30.233 29.762 -0.139 0.000 1.390 94 H HN 0.326 nan 8.280 nan 0.000 0.491 95 L N 2.189 123.242 121.223 -0.283 0.000 2.375 95 L HA 0.382 4.726 4.340 0.006 0.000 0.268 95 L C 0.919 177.701 176.870 -0.147 0.000 1.058 95 L CA -0.722 53.950 54.840 -0.279 0.000 0.803 95 L CB 1.507 43.303 42.059 -0.439 0.000 1.212 95 L HN 0.483 nan 8.230 nan 0.000 0.451 96 T N -1.355 113.121 114.554 -0.130 0.000 2.885 96 T HA 0.661 5.014 4.350 0.006 0.000 0.285 96 T C -0.918 173.760 174.700 -0.036 0.000 1.019 96 T CA -0.650 61.392 62.100 -0.098 0.000 1.010 96 T CB 1.629 70.439 68.868 -0.098 0.000 1.022 96 T HN 0.507 nan 8.240 nan 0.000 0.466 97 Y N -0.036 120.180 120.300 -0.140 0.000 2.504 97 Y HA 0.802 5.356 4.550 0.006 0.000 0.344 97 Y C -0.910 174.983 175.900 -0.011 0.000 1.023 97 Y CA -1.432 56.617 58.100 -0.087 0.000 1.020 97 Y CB 1.777 40.099 38.460 -0.230 0.000 1.282 97 Y HN 1.005 nan 8.280 nan 0.000 0.454 98 R N 4.609 125.197 120.500 0.147 0.000 2.621 98 R HA 0.647 4.991 4.340 0.006 0.000 0.284 98 R C -1.865 174.534 176.300 0.166 0.000 0.998 98 R CA -0.859 55.280 56.100 0.064 0.000 0.895 98 R CB 1.585 31.902 30.300 0.029 0.000 1.195 98 R HN 0.975 nan 8.270 nan 0.000 0.450 99 I N 5.011 125.655 120.570 0.122 0.000 2.287 99 I HA 0.100 4.274 4.170 0.006 0.000 0.290 99 I C 1.064 177.179 176.117 -0.003 0.000 1.069 99 I CA -0.259 61.056 61.300 0.024 0.000 1.237 99 I CB 1.512 39.442 38.000 -0.117 0.000 1.418 99 I HN 0.719 nan 8.210 nan 0.000 0.481 100 E N 4.520 124.741 120.200 0.035 0.000 2.012 100 E HA -0.167 4.187 4.350 0.006 0.000 0.197 100 E C 0.403 177.054 176.600 0.085 0.000 1.007 100 E CA 1.227 57.668 56.400 0.068 0.000 0.816 100 E CB 0.022 29.767 29.700 0.075 0.000 0.762 100 E HN 0.719 nan 8.360 nan 0.000 0.451 101 N N -0.827 117.913 118.700 0.066 0.000 2.469 101 N HA 0.158 4.902 4.740 0.006 0.000 0.286 101 N C -1.434 174.084 175.510 0.013 0.000 1.275 101 N CA -0.535 52.594 53.050 0.132 0.000 0.790 101 N CB 0.765 39.337 38.487 0.141 0.000 1.446 101 N HN -0.113 nan 8.380 nan 0.000 0.501 102 Y N -1.032 119.258 120.300 -0.017 0.000 2.485 102 Y HA 0.384 4.937 4.550 0.006 0.000 0.345 102 Y C 0.844 176.459 175.900 -0.476 0.000 0.998 102 Y CA -0.731 57.217 58.100 -0.253 0.000 1.059 102 Y CB 1.955 40.314 38.460 -0.169 0.000 1.234 102 Y HN 0.565 nan 8.280 nan 0.000 0.461 103 T N 3.403 117.405 114.554 -0.920 0.000 2.919 103 T HA 0.165 4.519 4.350 0.006 0.000 0.302 103 T C -1.839 172.712 174.700 -0.249 0.000 1.031 103 T CA -1.508 60.193 62.100 -0.665 0.000 1.127 103 T CB 0.736 69.065 68.868 -0.898 0.000 0.952 103 T HN 0.434 nan 8.240 nan 0.000 0.540 104 P HA 0.026 nan 4.420 nan 0.000 0.223 104 P C 0.849 178.120 177.300 -0.049 0.000 1.151 104 P CA 0.502 63.566 63.100 -0.060 0.000 0.787 104 P CB 0.169 31.850 31.700 -0.031 0.000 0.788 105 D N -0.806 119.572 120.400 -0.035 0.000 2.263 105 D HA -0.029 4.615 4.640 0.006 0.000 0.208 105 D C 0.822 177.111 176.300 -0.018 0.000 0.971 105 D CA 1.054 55.048 54.000 -0.010 0.000 0.867 105 D CB 0.034 40.863 40.800 0.048 0.000 0.929 105 D HN 0.243 nan 8.370 nan 0.000 0.492 106 L N -0.646 120.554 121.223 -0.038 0.000 2.359 106 L HA 0.418 4.762 4.340 0.006 0.000 0.256 106 L C -2.556 174.290 176.870 -0.039 0.000 1.026 106 L CA -2.243 52.579 54.840 -0.029 0.000 0.828 106 L CB 2.263 44.318 42.059 -0.007 0.000 1.406 106 L HN -0.388 nan 8.230 nan 0.000 0.413 107 P HA 0.262 nan 4.420 nan 0.000 0.275 107 P C 0.085 177.358 177.300 -0.045 0.000 1.227 107 P CA -0.457 62.614 63.100 -0.050 0.000 0.781 107 P CB 0.729 32.404 31.700 -0.043 0.000 0.906 108 R N 2.381 122.808 120.500 -0.122 0.000 2.133 108 R HA -0.241 4.103 4.340 0.006 0.000 0.247 108 R C 1.909 178.192 176.300 -0.029 0.000 1.151 108 R CA 1.990 57.965 56.100 -0.208 0.000 0.971 108 R CB -1.092 28.881 30.300 -0.545 0.000 0.866 108 R HN 0.550 nan 8.270 nan 0.000 0.447 109 A N 1.610 124.411 122.820 -0.032 0.000 1.865 109 A HA -0.229 4.095 4.320 0.006 0.000 0.217 109 A C 1.698 179.329 177.584 0.079 0.000 1.191 109 A CA 1.968 54.018 52.037 0.021 0.000 0.623 109 A CB -0.511 18.482 19.000 -0.012 0.000 0.826 109 A HN 0.168 nan 8.150 nan 0.000 0.444 110 D N -0.629 119.804 120.400 0.056 0.000 2.178 110 D HA -0.082 4.561 4.640 0.006 0.000 0.201 110 D C 2.032 178.407 176.300 0.125 0.000 0.980 110 D CA 1.216 55.267 54.000 0.084 0.000 0.842 110 D CB -0.228 40.596 40.800 0.041 0.000 0.948 110 D HN 0.211 nan 8.370 nan 0.000 0.472 111 V N 1.107 121.099 119.914 0.130 0.000 2.270 111 V HA -0.196 3.927 4.120 0.006 0.000 0.245 111 V C 1.920 178.121 176.094 0.179 0.000 1.043 111 V CA 1.602 63.984 62.300 0.137 0.000 1.014 111 V CB -0.406 31.540 31.823 0.205 0.000 0.645 111 V HN 0.090 nan 8.190 nan 0.000 0.447 112 D N -0.720 119.842 120.400 0.270 0.000 2.149 112 D HA -0.247 4.397 4.640 0.006 0.000 0.194 112 D C 2.049 178.476 176.300 0.211 0.000 1.001 112 D CA 2.131 56.291 54.000 0.267 0.000 0.849 112 D CB -0.320 40.631 40.800 0.252 0.000 0.939 112 D HN 0.632 nan 8.370 nan 0.000 0.449 113 H N 0.522 119.649 119.070 0.095 0.000 2.321 113 H HA 0.012 4.572 4.556 0.006 0.000 0.300 113 H C 1.902 177.249 175.328 0.032 0.000 1.087 113 H CA 2.114 58.195 56.048 0.054 0.000 1.319 113 H CB -0.267 29.505 29.762 0.017 0.000 1.379 113 H HN 0.064 nan 8.280 nan 0.000 0.501 114 A N 1.205 124.035 122.820 0.016 0.000 1.892 114 A HA -0.173 4.151 4.320 0.006 0.000 0.218 114 A C 2.376 179.981 177.584 0.035 0.000 1.188 114 A CA 1.873 53.913 52.037 0.005 0.000 0.631 114 A CB -0.707 18.342 19.000 0.082 0.000 0.822 114 A HN 0.464 nan 8.150 nan 0.000 0.447 115 I N -0.112 120.461 120.570 0.004 0.000 2.142 115 I HA -0.223 3.951 4.170 0.006 0.000 0.240 115 I C 2.494 178.610 176.117 -0.001 0.000 1.078 115 I CA 1.794 63.066 61.300 -0.046 0.000 1.343 115 I CB -1.592 36.418 38.000 0.017 0.000 1.046 115 I HN 0.565 nan 8.210 nan 0.000 0.405 116 E N 1.600 121.850 120.200 0.083 0.000 2.065 116 E HA -0.313 4.041 4.350 0.006 0.000 0.201 116 E C 2.287 178.924 176.600 0.061 0.000 1.016 116 E CA 2.809 59.289 56.400 0.133 0.000 0.818 116 E CB 0.086 29.861 29.700 0.125 0.000 0.749 116 E HN 0.503 nan 8.360 nan 0.000 0.453 117 K N 0.273 120.614 120.400 -0.099 0.000 2.211 117 K HA 0.052 4.376 4.320 0.006 0.000 0.203 117 K C 2.002 178.699 176.600 0.163 0.000 1.050 117 K CA 1.362 57.602 56.287 -0.078 0.000 0.945 117 K CB -0.740 31.491 32.500 -0.449 0.000 0.732 117 K HN 0.359 nan 8.250 nan 0.000 0.451 118 A N -0.120 122.784 122.820 0.140 0.000 1.898 118 A HA 0.168 4.492 4.320 0.006 0.000 0.216 118 A C 2.184 179.718 177.584 -0.084 0.000 1.181 118 A CA 1.329 53.356 52.037 -0.016 0.000 0.620 118 A CB -0.417 18.475 19.000 -0.180 0.000 0.819 118 A HN 0.460 nan 8.150 nan 0.000 0.442 119 F N -0.020 119.860 119.950 -0.117 0.000 2.186 119 F HA -0.113 4.418 4.527 0.006 0.000 0.299 119 F C 2.571 178.410 175.800 0.066 0.000 1.090 119 F CA 1.582 59.442 58.000 -0.233 0.000 1.307 119 F CB -0.404 38.296 39.000 -0.499 0.000 1.019 119 F HN 0.338 nan 8.300 nan 0.000 0.489 120 Q N 0.388 120.338 119.800 0.250 0.000 2.170 120 Q HA -0.183 4.161 4.340 0.006 0.000 0.203 120 Q C 2.225 178.292 176.000 0.111 0.000 0.976 120 Q CA 1.192 57.116 55.803 0.201 0.000 0.858 120 Q CB -0.181 28.632 28.738 0.125 0.000 0.907 120 Q HN 0.440 nan 8.270 nan 0.000 0.433 121 L N -0.908 120.304 121.223 -0.018 0.000 2.042 121 L HA -0.221 4.123 4.340 0.006 0.000 0.210 121 L C 1.982 178.695 176.870 -0.261 0.000 1.076 121 L CA 1.551 56.252 54.840 -0.232 0.000 0.749 121 L CB -0.481 41.283 42.059 -0.491 0.000 0.893 121 L HN 0.416 nan 8.230 nan 0.000 0.432 122 W N -0.396 120.961 121.300 0.095 0.000 2.453 122 W HA -0.123 4.541 4.660 0.006 0.000 0.289 122 W C 2.942 179.585 176.519 0.206 0.000 1.215 122 W CA 0.855 58.285 57.345 0.142 0.000 1.297 122 W CB -0.474 29.073 29.460 0.145 0.000 1.113 122 W HN 0.147 nan 8.180 nan 0.000 0.551 123 S N 0.041 116.037 115.700 0.493 0.000 2.474 123 S HA -0.133 4.341 4.470 0.006 0.000 0.235 123 S C 1.463 176.159 174.600 0.161 0.000 0.997 123 S CA 1.034 59.415 58.200 0.301 0.000 0.949 123 S CB -0.572 62.806 63.200 0.296 0.000 0.766 123 S HN 0.221 nan 8.310 nan 0.000 0.517 124 N N 1.723 120.504 118.700 0.135 0.000 2.396 124 N HA 0.001 4.745 4.740 0.006 0.000 0.180 124 N C 1.444 176.994 175.510 0.067 0.000 1.028 124 N CA 1.410 54.506 53.050 0.076 0.000 0.893 124 N CB 0.150 38.660 38.487 0.038 0.000 0.967 124 N HN 0.660 nan 8.380 nan 0.000 0.440 125 V N -2.896 117.072 119.914 0.091 0.000 3.276 125 V HA 0.367 4.491 4.120 0.006 0.000 0.319 125 V C 0.376 176.539 176.094 0.115 0.000 1.427 125 V CA -0.060 62.293 62.300 0.088 0.000 1.102 125 V CB -0.065 31.804 31.823 0.077 0.000 1.020 125 V HN 0.146 nan 8.190 nan 0.000 0.456 126 T N -3.475 111.148 114.554 0.115 0.000 2.787 126 T HA 0.585 4.939 4.350 0.006 0.000 0.297 126 T C -2.573 172.146 174.700 0.031 0.000 1.221 126 T CA -0.846 61.312 62.100 0.098 0.000 1.006 126 T CB 1.803 70.746 68.868 0.125 0.000 1.328 126 T HN -0.025 nan 8.240 nan 0.000 0.509 127 P HA 0.222 nan 4.420 nan 0.000 0.245 127 P C 0.437 177.631 177.300 -0.177 0.000 1.206 127 P CA -0.093 62.973 63.100 -0.057 0.000 0.781 127 P CB 0.056 31.735 31.700 -0.034 0.000 0.994 128 L N 0.899 121.975 121.223 -0.244 0.000 2.483 128 L HA 0.150 4.494 4.340 0.006 0.000 0.276 128 L C 1.009 177.554 176.870 -0.541 0.000 1.213 128 L CA 0.483 55.033 54.840 -0.483 0.000 0.843 128 L CB 0.017 41.708 42.059 -0.613 0.000 1.107 128 L HN 0.044 nan 8.230 nan 0.000 0.487 129 T N -1.048 113.084 114.554 -0.703 0.000 2.900 129 T HA 0.674 5.028 4.350 0.006 0.000 0.295 129 T C -0.789 173.445 174.700 -0.777 0.000 1.044 129 T CA -0.687 61.114 62.100 -0.498 0.000 0.995 129 T CB 1.437 70.282 68.868 -0.039 0.000 1.072 129 T HN 0.159 nan 8.240 nan 0.000 0.473 130 F N 0.777 120.687 119.950 -0.066 0.000 2.493 130 F HA 0.581 5.112 4.527 0.006 0.000 0.329 130 F C 0.439 176.203 175.800 -0.059 0.000 1.126 130 F CA -0.732 57.169 58.000 -0.166 0.000 0.937 130 F CB 2.493 41.204 39.000 -0.481 0.000 1.146 130 F HN 0.588 nan 8.300 nan 0.000 0.442 131 T N 3.006 117.580 114.554 0.033 0.000 2.792 131 T HA 0.255 4.609 4.350 0.006 0.000 0.280 131 T C -0.405 174.077 174.700 -0.363 0.000 0.990 131 T CA -0.907 61.141 62.100 -0.087 0.000 0.960 131 T CB 1.235 70.045 68.868 -0.096 0.000 0.939 131 T HN 0.446 nan 8.240 nan 0.000 0.439 132 K N 2.877 122.968 120.400 -0.514 0.000 2.322 132 K HA 0.497 4.821 4.320 0.006 0.000 0.283 132 K C -0.645 175.709 176.600 -0.411 0.000 1.042 132 K CA -0.380 55.383 56.287 -0.873 0.000 0.958 132 K CB 0.633 32.794 32.500 -0.567 0.000 0.984 132 K HN 0.379 nan 8.250 nan 0.000 0.473 133 V N 2.999 122.695 119.914 -0.362 0.000 2.960 133 V HA 0.268 4.391 4.120 0.006 0.000 0.315 133 V C 0.131 176.161 176.094 -0.107 0.000 1.087 133 V CA -0.179 62.016 62.300 -0.175 0.000 0.982 133 V CB 2.190 33.933 31.823 -0.132 0.000 1.039 133 V HN 1.021 nan 8.190 nan 0.000 0.437 134 S N 2.304 117.974 115.700 -0.051 0.000 2.527 134 S HA 0.299 4.773 4.470 0.006 0.000 0.225 134 S C 0.671 175.277 174.600 0.009 0.000 1.046 134 S CA 0.830 59.026 58.200 -0.006 0.000 0.929 134 S CB 0.050 63.252 63.200 0.003 0.000 0.851 134 S HN 1.022 nan 8.310 nan 0.000 0.565 135 E N 0.693 120.893 120.200 0.001 0.000 2.239 135 E HA 0.585 4.939 4.350 0.006 0.000 0.261 135 E C 0.437 177.041 176.600 0.006 0.000 1.016 135 E CA -0.620 55.786 56.400 0.010 0.000 0.882 135 E CB -0.357 nan 29.700 nan 0.000 1.190 135 E HN 0.871 nan 8.360 nan 0.000 0.415 136 G N 0.195 109.003 108.800 0.014 0.000 2.880 136 G HA2 -0.130 3.833 3.960 0.006 0.000 0.617 136 G HA3 -0.130 3.833 3.960 0.006 0.000 0.617 136 G C 0.037 174.949 174.900 0.021 0.000 1.493 136 G CA -0.039 45.070 45.100 0.015 0.000 0.916 136 G HN 0.722 nan 8.290 nan 0.000 0.553 137 Q N -0.430 119.386 119.800 0.027 0.000 2.454 137 Q HA 0.554 4.898 4.340 0.006 0.000 0.247 137 Q C 0.635 176.654 176.000 0.031 0.000 1.028 137 Q CA 0.894 56.721 55.803 0.039 0.000 0.910 137 Q CB 1.299 30.064 28.738 0.045 0.000 1.276 137 Q HN 1.687 nan 8.270 nan 0.000 0.489 138 A N 1.120 123.969 122.820 0.048 0.000 2.566 138 A HA 0.356 4.680 4.320 0.006 0.000 0.292 138 A C 0.076 177.698 177.584 0.064 0.000 1.112 138 A CA -0.645 51.411 52.037 0.033 0.000 0.707 138 A CB 1.006 20.017 19.000 0.018 0.000 1.302 138 A HN 0.655 nan 8.150 nan 0.000 0.409 139 D N 0.118 120.524 120.400 0.010 0.000 2.087 139 D HA -0.087 4.557 4.640 0.006 0.000 0.192 139 D C 0.341 176.713 176.300 0.120 0.000 0.993 139 D CA 1.873 55.867 54.000 -0.010 0.000 0.828 139 D CB -0.012 40.527 40.800 -0.434 0.000 0.968 139 D HN 0.501 nan 8.370 nan 0.000 0.448 140 I N 1.885 122.517 120.570 0.103 0.000 2.330 140 I HA 0.090 4.263 4.170 0.006 0.000 0.286 140 I C -0.143 176.126 176.117 0.255 0.000 1.025 140 I CA -0.344 61.098 61.300 0.236 0.000 1.197 140 I CB 1.098 39.275 38.000 0.295 0.000 1.358 140 I HN -0.242 nan 8.210 nan 0.000 0.467 141 M N 7.455 127.197 119.600 0.237 0.000 2.084 141 M HA 0.446 4.929 4.480 0.006 0.000 0.351 141 M C -0.308 176.135 176.300 0.238 0.000 1.240 141 M CA -0.195 55.234 55.300 0.215 0.000 1.083 141 M CB 0.803 33.519 32.600 0.193 0.000 1.593 141 M HN 0.386 nan 8.290 nan 0.000 0.463 142 I N 2.896 123.589 120.570 0.206 0.000 2.392 142 I HA 0.461 4.635 4.170 0.006 0.000 0.295 142 I C 0.309 176.465 176.117 0.064 0.000 0.985 142 I CA -0.263 61.131 61.300 0.157 0.000 1.221 142 I CB 1.658 39.733 38.000 0.126 0.000 1.366 142 I HN 0.762 nan 8.210 nan 0.000 0.467 143 S N 4.895 120.598 115.700 0.005 0.000 2.570 143 S HA 0.633 5.106 4.470 0.006 0.000 0.270 143 S C -1.191 173.263 174.600 -0.243 0.000 1.149 143 S CA -0.835 57.329 58.200 -0.059 0.000 0.837 143 S CB 1.486 64.670 63.200 -0.027 0.000 1.124 143 S HN 0.277 nan 8.310 nan 0.000 0.465 144 F N 1.635 121.555 119.950 -0.051 0.000 2.402 144 F HA 0.644 5.175 4.527 0.006 0.000 0.355 144 F C 0.282 176.053 175.800 -0.050 0.000 1.123 144 F CA -0.622 57.351 58.000 -0.044 0.000 1.021 144 F CB 1.901 40.855 39.000 -0.077 0.000 1.160 144 F HN 0.686 nan 8.300 nan 0.000 0.451 145 V N 1.041 120.968 119.914 0.023 0.000 3.001 145 V HA 0.729 4.853 4.120 0.006 0.000 0.314 145 V C -0.748 175.386 176.094 0.068 0.000 1.099 145 V CA -1.201 61.083 62.300 -0.026 0.000 0.989 145 V CB 2.248 33.852 31.823 -0.366 0.000 1.040 145 V HN 0.721 nan 8.190 nan 0.000 0.434 146 R N 0.525 121.117 120.500 0.154 0.000 2.670 146 R HA 0.673 5.017 4.340 0.006 0.000 0.289 146 R C 0.728 177.212 176.300 0.307 0.000 0.965 146 R CA 0.408 56.625 56.100 0.196 0.000 0.899 146 R CB 1.671 32.046 30.300 0.125 0.000 1.173 146 R HN 1.709 nan 8.270 nan 0.000 0.456 147 G N 2.266 111.267 108.800 0.335 0.000 2.549 147 G HA2 -0.398 3.566 3.960 0.006 0.000 0.338 147 G HA3 -0.398 3.566 3.960 0.006 0.000 0.338 147 G C -0.515 174.611 174.900 0.377 0.000 1.342 147 G CA 0.529 45.822 45.100 0.321 0.000 0.935 147 G HN 0.792 nan 8.290 nan 0.000 0.534 148 D N 0.872 121.399 120.400 0.212 0.000 2.520 148 D HA 0.205 4.849 4.640 0.006 0.000 0.243 148 D C 1.302 177.694 176.300 0.153 0.000 1.160 148 D CA 0.998 55.065 54.000 0.112 0.000 0.877 148 D CB -0.049 40.780 40.800 0.048 0.000 1.150 148 D HN 0.752 nan 8.370 nan 0.000 0.494 149 H N 3.480 122.597 119.070 0.079 0.000 2.985 149 H HA 0.324 4.883 4.556 0.006 0.000 0.246 149 H C 0.038 175.400 175.328 0.057 0.000 1.181 149 H CA -0.669 55.425 56.048 0.077 0.000 0.972 149 H CB 0.117 29.944 29.762 0.109 0.000 2.016 149 H HN 0.577 nan 8.280 nan 0.000 0.672 150 R N 1.168 121.577 120.500 -0.151 0.000 3.064 150 R HA -0.091 4.253 4.340 0.006 0.000 0.356 150 R C -0.857 175.398 176.300 -0.074 0.000 1.044 150 R CA 0.887 56.954 56.100 -0.055 0.000 0.786 150 R CB -1.188 29.127 30.300 0.026 0.000 1.683 150 R HN 0.625 nan 8.270 nan 0.000 0.449 151 D N -2.128 118.186 120.400 -0.143 0.000 2.520 151 D HA 0.028 4.671 4.640 0.006 0.000 0.386 151 D C 0.239 176.477 176.300 -0.103 0.000 1.267 151 D CA 0.147 54.087 54.000 -0.101 0.000 0.958 151 D CB -0.271 40.538 40.800 0.014 0.000 1.462 151 D HN 0.150 nan 8.370 nan 0.000 0.438 152 N N -0.707 117.914 118.700 -0.132 0.000 2.901 152 N HA -0.148 4.596 4.740 0.006 0.000 0.248 152 N C -1.004 174.424 175.510 -0.137 0.000 1.044 152 N CA 1.197 54.181 53.050 -0.110 0.000 0.847 152 N CB -1.518 36.922 38.487 -0.078 0.000 1.127 152 N HN 0.156 nan 8.380 nan 0.000 0.562 153 S N -0.232 115.343 115.700 -0.208 0.000 2.474 153 S HA 0.309 4.783 4.470 0.006 0.000 0.224 153 S C -2.662 171.789 174.600 -0.247 0.000 1.209 153 S CA -0.707 57.318 58.200 -0.292 0.000 1.212 153 S CB 1.312 64.165 63.200 -0.578 0.000 1.137 153 S HN 0.109 nan 8.310 nan 0.000 0.446 154 P HA 0.023 nan 4.420 nan 0.000 0.263 154 P C -0.307 177.034 177.300 0.068 0.000 1.175 154 P CA 0.237 63.318 63.100 -0.032 0.000 0.761 154 P CB 0.174 31.876 31.700 0.004 0.000 0.794 155 F N 2.114 122.232 119.950 0.280 0.000 2.380 155 F HA 0.132 4.663 4.527 0.006 0.000 0.325 155 F C 1.529 177.399 175.800 0.118 0.000 1.136 155 F CA -0.041 58.081 58.000 0.203 0.000 1.171 155 F CB 0.316 39.423 39.000 0.178 0.000 1.230 155 F HN 0.343 nan 8.300 nan 0.000 0.554 156 D N -0.374 120.224 120.400 0.330 0.000 2.615 156 D HA 0.354 4.998 4.640 0.006 0.000 0.236 156 D C 0.801 177.164 176.300 0.105 0.000 1.233 156 D CA 0.098 54.199 54.000 0.168 0.000 0.829 156 D CB -0.289 40.586 40.800 0.125 0.000 1.024 156 D HN 0.747 nan 8.370 nan 0.000 0.490 157 G N 0.937 109.800 108.800 0.105 0.000 2.749 157 G HA2 -0.239 3.725 3.960 0.006 0.000 0.242 157 G HA3 -0.239 3.725 3.960 0.006 0.000 0.242 157 G C -2.398 172.498 174.900 -0.006 0.000 1.364 157 G CA -0.835 44.291 45.100 0.043 0.000 0.888 157 G HN 0.302 nan 8.290 nan 0.000 0.566 158 P HA 0.342 nan 4.420 nan 0.000 0.263 158 P C 0.957 178.231 177.300 -0.044 0.000 1.168 158 P CA 2.334 65.403 63.100 -0.052 0.000 0.759 158 P CB 0.081 31.757 31.700 -0.040 0.000 0.782 159 G N 1.864 110.629 108.800 -0.059 0.000 2.796 159 G HA2 0.246 4.209 3.960 0.006 0.000 0.226 159 G HA3 0.246 4.209 3.960 0.006 0.000 0.226 159 G C 0.372 175.237 174.900 -0.058 0.000 1.381 159 G CA -0.043 45.032 45.100 -0.042 0.000 0.867 159 G HN 1.041 nan 8.290 nan 0.000 0.552 160 G N -0.216 108.558 108.800 -0.044 0.000 2.650 160 G HA2 -0.145 3.819 3.960 0.006 0.000 0.264 160 G HA3 -0.145 3.819 3.960 0.006 0.000 0.264 160 G C 0.188 175.066 174.900 -0.036 0.000 1.263 160 G CA 0.733 45.822 45.100 -0.018 0.000 0.960 160 G HN 1.916 nan 8.290 nan 0.000 0.548 161 N N 1.972 120.690 118.700 0.030 0.000 2.430 161 N HA 0.483 5.226 4.740 0.006 0.000 0.265 161 N C 1.507 177.015 175.510 -0.002 0.000 1.100 161 N CA 0.030 53.123 53.050 0.071 0.000 0.961 161 N CB 1.265 39.891 38.487 0.233 0.000 1.075 161 N HN 0.485 nan 8.380 nan 0.000 0.478 162 L N 0.566 121.731 121.223 -0.096 0.000 2.202 162 L HA 0.326 4.669 4.340 0.006 0.000 0.205 162 L C 0.981 177.879 176.870 0.047 0.000 1.083 162 L CA 0.566 55.321 54.840 -0.142 0.000 0.790 162 L CB -0.126 41.749 42.059 -0.306 0.000 0.942 162 L HN 0.512 nan 8.230 nan 0.000 0.452 163 A N -1.102 121.755 122.820 0.061 0.000 2.511 163 A HA 0.647 4.971 4.320 0.006 0.000 0.293 163 A C -1.568 176.005 177.584 -0.018 0.000 1.098 163 A CA -0.573 51.423 52.037 -0.069 0.000 0.643 163 A CB 1.000 19.710 19.000 -0.483 0.000 1.302 163 A HN 0.327 nan 8.150 nan 0.000 0.446 164 H N -1.525 117.472 119.070 -0.122 0.000 3.094 164 H HA 0.789 5.349 4.556 0.006 0.000 0.346 164 H C -0.894 174.167 175.328 -0.444 0.000 1.238 164 H CA -0.378 55.502 56.048 -0.280 0.000 1.209 164 H CB 1.212 30.766 29.762 -0.348 0.000 1.911 164 H HN 1.672 nan 8.280 nan 0.000 0.540 165 A N 2.131 124.767 122.820 -0.307 0.000 2.454 165 A HA 0.670 4.994 4.320 0.006 0.000 0.302 165 A C -1.678 175.622 177.584 -0.474 0.000 1.079 165 A CA -0.758 51.089 52.037 -0.316 0.000 0.731 165 A CB 1.562 20.492 19.000 -0.117 0.000 1.299 165 A HN 0.410 nan 8.150 nan 0.000 0.413 166 F N 0.720 120.608 119.950 -0.105 0.000 2.399 166 F HA 0.412 4.943 4.527 0.006 0.000 0.328 166 F C 1.165 176.916 175.800 -0.081 0.000 1.084 166 F CA -0.156 57.776 58.000 -0.115 0.000 1.053 166 F CB 1.173 40.102 39.000 -0.119 0.000 1.209 166 F HN 0.616 nan 8.300 nan 0.000 0.502 167 Q N 1.905 121.747 119.800 0.071 0.000 2.469 167 Q HA 0.045 4.389 4.340 0.006 0.000 0.279 167 Q C -2.248 173.656 176.000 -0.160 0.000 1.097 167 Q CA -1.387 54.383 55.803 -0.054 0.000 0.951 167 Q CB -0.065 28.620 28.738 -0.088 0.000 1.297 167 Q HN 0.198 nan 8.270 nan 0.000 0.465 168 P HA 0.118 nan 4.420 nan 0.000 0.269 168 P C -0.526 176.290 177.300 -0.808 0.000 1.209 168 P CA 0.393 62.869 63.100 -1.040 0.000 0.776 168 P CB 0.724 31.629 31.700 -1.325 0.000 0.876 169 G N 2.084 110.329 108.800 -0.924 0.000 2.337 169 G HA2 0.250 4.213 3.960 0.006 0.000 0.298 169 G HA3 0.250 4.213 3.960 0.006 0.000 0.298 169 G C -3.297 171.513 174.900 -0.149 0.000 1.335 169 G CA -0.823 44.040 45.100 -0.395 0.000 0.875 169 G HN 0.352 nan 8.290 nan 0.000 0.579 170 P HA 0.483 nan 4.420 nan 0.000 0.274 170 P C 1.250 178.559 177.300 0.014 0.000 1.256 170 P CA 1.358 64.477 63.100 0.031 0.000 0.795 170 P CB 0.827 32.534 31.700 0.011 0.000 1.038 171 G N 1.251 110.073 108.800 0.037 0.000 2.651 171 G HA2 -0.376 3.588 3.960 0.006 0.000 0.315 171 G HA3 -0.376 3.588 3.960 0.006 0.000 0.315 171 G C 1.075 175.981 174.900 0.011 0.000 1.258 171 G CA 0.366 45.474 45.100 0.013 0.000 1.002 171 G HN 0.575 nan 8.290 nan 0.000 0.551 172 I N 3.244 123.764 120.570 -0.082 0.000 2.908 172 I HA -0.002 4.171 4.170 0.006 0.000 0.271 172 I C 1.993 178.035 176.117 -0.126 0.000 1.275 172 I CA 0.945 62.139 61.300 -0.176 0.000 1.446 172 I CB -0.955 36.765 38.000 -0.468 0.000 1.092 172 I HN 0.688 nan 8.210 nan 0.000 0.482 173 G N -0.011 108.766 108.800 -0.038 0.000 2.353 173 G HA2 0.289 4.253 3.960 0.006 0.000 0.239 173 G HA3 0.289 4.253 3.960 0.006 0.000 0.239 173 G C 1.065 176.103 174.900 0.229 0.000 1.295 173 G CA 0.183 45.299 45.100 0.027 0.000 0.884 173 G HN 0.612 nan 8.290 nan 0.000 0.537 174 G N 2.060 111.021 108.800 0.267 0.000 2.212 174 G HA2 -0.277 3.687 3.960 0.006 0.000 0.266 174 G HA3 -0.277 3.687 3.960 0.006 0.000 0.266 174 G C 0.232 175.357 174.900 0.375 0.000 0.978 174 G CA 0.588 45.986 45.100 0.497 0.000 0.632 174 G HN 0.845 nan 8.290 nan 0.000 0.537 175 D N 0.877 121.471 120.400 0.324 0.000 2.341 175 D HA 0.620 5.263 4.640 0.006 0.000 0.245 175 D C 0.466 176.877 176.300 0.185 0.000 1.106 175 D CA 1.077 55.245 54.000 0.279 0.000 0.905 175 D CB 1.314 42.283 40.800 0.281 0.000 1.202 175 D HN 0.809 nan 8.370 nan 0.000 0.426 176 A N 2.072 124.975 122.820 0.138 0.000 2.343 176 A HA 0.535 4.859 4.320 0.006 0.000 0.316 176 A C -1.109 176.521 177.584 0.077 0.000 1.104 176 A CA -0.641 51.371 52.037 -0.041 0.000 0.768 176 A CB 0.719 19.661 19.000 -0.097 0.000 1.213 176 A HN 0.713 nan 8.150 nan 0.000 0.456 177 H N 0.873 119.793 119.070 -0.249 0.000 2.489 177 H HA 0.531 5.090 4.556 0.006 0.000 0.343 177 H C -1.584 173.461 175.328 -0.472 0.000 1.086 177 H CA -0.490 55.426 56.048 -0.221 0.000 1.198 177 H CB 1.789 31.510 29.762 -0.068 0.000 1.490 177 H HN 0.570 nan 8.280 nan 0.000 0.504 178 F N 1.224 120.991 119.950 -0.304 0.000 2.458 178 F HA 0.099 4.629 4.527 0.006 0.000 0.336 178 F C 0.408 175.927 175.800 -0.468 0.000 1.114 178 F CA -0.950 56.775 58.000 -0.458 0.000 0.987 178 F CB 1.214 39.577 39.000 -1.062 0.000 1.130 178 F HN 0.529 nan 8.300 nan 0.000 0.458 179 D N 2.079 122.058 120.400 -0.701 0.000 2.348 179 D HA 0.030 4.674 4.640 0.006 0.000 0.253 179 D C 0.883 177.116 176.300 -0.111 0.000 1.161 179 D CA 0.177 53.446 54.000 -1.219 0.000 0.876 179 D CB 1.162 40.955 40.800 -1.679 0.000 1.160 179 D HN 0.576 nan 8.370 nan 0.000 0.459 180 E N 2.264 122.452 120.200 -0.020 0.000 2.371 180 E HA -0.066 4.288 4.350 0.006 0.000 0.194 180 E C 0.297 176.940 176.600 0.072 0.000 1.012 180 E CA 0.697 57.231 56.400 0.223 0.000 0.860 180 E CB 0.140 29.946 29.700 0.177 0.000 0.811 180 E HN 0.433 nan 8.360 nan 0.000 0.502 181 D N 0.986 121.361 120.400 -0.041 0.000 2.324 181 D HA -0.005 4.638 4.640 0.006 0.000 0.235 181 D C -0.298 175.902 176.300 -0.166 0.000 1.095 181 D CA 0.276 54.233 54.000 -0.071 0.000 0.871 181 D CB 0.142 40.914 40.800 -0.047 0.000 0.906 181 D HN 0.142 nan 8.370 nan 0.000 0.522 182 E N 0.552 120.593 120.200 -0.265 0.000 2.277 182 E HA 0.176 4.529 4.350 0.006 0.000 0.274 182 E C 0.393 176.560 176.600 -0.721 0.000 1.022 182 E CA -0.397 55.633 56.400 -0.617 0.000 0.853 182 E CB 1.475 30.485 29.700 -1.151 0.000 1.086 182 E HN -0.030 nan 8.360 nan 0.000 0.397 183 R N 2.955 123.069 120.500 -0.643 0.000 3.785 183 R HA 0.134 4.478 4.340 0.006 0.000 0.255 183 R C -0.835 175.258 176.300 -0.345 0.000 1.485 183 R CA -0.502 55.370 56.100 -0.381 0.000 1.555 183 R CB -0.185 29.970 30.300 -0.241 0.000 1.362 183 R HN 0.413 nan 8.270 nan 0.000 0.702 184 W N 2.351 123.653 121.300 0.004 0.000 2.257 184 W HA -0.017 4.647 4.660 0.006 0.000 0.337 184 W C 1.173 177.668 176.519 -0.039 0.000 1.321 184 W CA 0.292 57.642 57.345 0.009 0.000 1.267 184 W CB 0.599 30.077 29.460 0.030 0.000 1.187 184 W HN 0.349 nan 8.180 nan 0.000 0.565 185 T N -0.916 113.745 114.554 0.179 0.000 2.742 185 T HA 0.420 4.774 4.350 0.006 0.000 0.282 185 T C 0.106 174.835 174.700 0.047 0.000 1.025 185 T CA -0.830 61.294 62.100 0.041 0.000 1.020 185 T CB 1.624 70.446 68.868 -0.076 0.000 1.317 185 T HN 0.437 nan 8.240 nan 0.000 0.538 186 N N -0.366 118.326 118.700 -0.012 0.000 2.184 186 N HA 0.196 4.940 4.740 0.006 0.000 0.234 186 N C -0.293 175.206 175.510 -0.018 0.000 1.282 186 N CA -0.562 52.498 53.050 0.018 0.000 0.877 186 N CB -0.103 38.399 38.487 0.025 0.000 1.184 186 N HN 0.698 nan 8.380 nan 0.000 0.510 187 N N 0.180 118.812 118.700 -0.114 0.000 3.294 187 N HA 0.283 5.027 4.740 0.006 0.000 0.355 187 N C 0.425 175.836 175.510 -0.165 0.000 1.497 187 N CA -0.851 52.092 53.050 -0.179 0.000 0.707 187 N CB -0.321 37.908 38.487 -0.430 0.000 1.732 187 N HN -0.057 nan 8.380 nan 0.000 0.640 188 F N -1.090 118.881 119.950 0.035 0.000 2.558 188 F HA 0.374 4.905 4.527 0.006 0.000 0.298 188 F C 0.531 176.292 175.800 -0.066 0.000 1.119 188 F CA -0.362 57.669 58.000 0.052 0.000 1.451 188 F CB -0.616 38.466 39.000 0.136 0.000 1.091 188 F HN 0.041 nan 8.300 nan 0.000 0.563 189 R N 3.056 123.503 120.500 -0.089 0.000 2.473 189 R HA -0.013 4.331 4.340 0.006 0.000 0.315 189 R C 0.238 176.436 176.300 -0.171 0.000 0.972 189 R CA 0.168 56.230 56.100 -0.063 0.000 1.047 189 R CB -0.272 29.903 30.300 -0.209 0.000 0.932 189 R HN 0.431 nan 8.270 nan 0.000 0.411 190 E N 2.108 122.165 120.200 -0.239 0.000 3.225 190 E HA -0.240 4.114 4.350 0.006 0.000 0.289 190 E C -0.825 175.462 176.600 -0.523 0.000 0.885 190 E CA 1.149 57.164 56.400 -0.642 0.000 0.986 190 E CB 0.213 29.289 29.700 -1.040 0.000 0.971 190 E HN 0.344 nan 8.360 nan 0.000 0.508 191 Y N 1.937 122.006 120.300 -0.386 0.000 2.326 191 Y HA 0.080 4.634 4.550 0.006 0.000 0.337 191 Y C 0.923 176.784 175.900 -0.064 0.000 1.023 191 Y CA -0.660 57.182 58.100 -0.429 0.000 1.143 191 Y CB 0.799 38.865 38.460 -0.657 0.000 1.183 191 Y HN 0.400 nan 8.280 nan 0.000 0.485 192 N N 4.236 123.024 118.700 0.147 0.000 2.405 192 N HA -0.054 4.689 4.740 0.006 0.000 0.260 192 N C 0.844 176.537 175.510 0.305 0.000 1.152 192 N CA 0.007 53.105 53.050 0.079 0.000 0.948 192 N CB 0.853 39.118 38.487 -0.370 0.000 1.111 192 N HN 0.830 nan 8.380 nan 0.000 0.485 193 L N 5.212 126.642 121.223 0.344 0.000 2.051 193 L HA -0.232 4.112 4.340 0.006 0.000 0.214 193 L C 2.139 179.106 176.870 0.161 0.000 1.076 193 L CA 2.070 57.047 54.840 0.228 0.000 0.758 193 L CB -1.236 40.862 42.059 0.064 0.000 0.890 193 L HN 0.787 nan 8.230 nan 0.000 0.433 194 H N -0.651 118.478 119.070 0.099 0.000 2.290 194 H HA -0.212 4.348 4.556 0.006 0.000 0.298 194 H C 2.374 177.794 175.328 0.153 0.000 1.087 194 H CA 2.279 58.378 56.048 0.085 0.000 1.291 194 H CB -0.103 29.723 29.762 0.106 0.000 1.369 194 H HN 0.251 nan 8.280 nan 0.000 0.492 195 R N 0.257 120.838 120.500 0.134 0.000 2.080 195 R HA -0.091 4.253 4.340 0.006 0.000 0.236 195 R C 2.394 178.811 176.300 0.196 0.000 1.137 195 R CA 1.938 58.125 56.100 0.146 0.000 0.943 195 R CB -0.980 29.527 30.300 0.346 0.000 0.846 195 R HN 0.316 nan 8.270 nan 0.000 0.431 196 V N 0.840 120.959 119.914 0.343 0.000 2.427 196 V HA -0.160 3.964 4.120 0.006 0.000 0.248 196 V C 2.389 178.673 176.094 0.316 0.000 1.051 196 V CA 1.858 64.385 62.300 0.378 0.000 1.048 196 V CB -0.999 31.147 31.823 0.539 0.000 0.666 196 V HN 0.548 nan 8.190 nan 0.000 0.456 197 A N 0.120 123.107 122.820 0.278 0.000 1.930 197 A HA -0.071 4.253 4.320 0.006 0.000 0.217 197 A C 2.446 180.053 177.584 0.039 0.000 1.175 197 A CA 1.892 54.061 52.037 0.221 0.000 0.627 197 A CB -0.750 18.273 19.000 0.039 0.000 0.815 197 A HN 0.558 nan 8.150 nan 0.000 0.443 198 A N -0.837 121.972 122.820 -0.018 0.000 1.940 198 A HA -0.223 4.100 4.320 0.006 0.000 0.219 198 A C 2.016 179.732 177.584 0.220 0.000 1.176 198 A CA 2.217 54.261 52.037 0.010 0.000 0.631 198 A CB -0.858 18.032 19.000 -0.183 0.000 0.814 198 A HN 0.796 nan 8.150 nan 0.000 0.446 199 H N -0.476 118.649 119.070 0.091 0.000 2.326 199 H HA 0.121 4.681 4.556 0.006 0.000 0.301 199 H C 2.226 177.532 175.328 -0.038 0.000 1.081 199 H CA 1.878 57.977 56.048 0.084 0.000 1.334 199 H CB -0.224 29.604 29.762 0.110 0.000 1.385 199 H HN 0.384 nan 8.280 nan 0.000 0.504 200 A N 0.837 123.701 122.820 0.073 0.000 1.877 200 A HA -0.119 4.205 4.320 0.006 0.000 0.216 200 A C 2.440 179.927 177.584 -0.163 0.000 1.186 200 A CA 1.556 53.573 52.037 -0.033 0.000 0.620 200 A CB -0.955 17.942 19.000 -0.171 0.000 0.822 200 A HN 0.498 nan 8.150 nan 0.000 0.443 201 L N -0.535 120.563 121.223 -0.209 0.000 2.261 201 L HA -0.146 4.198 4.340 0.006 0.000 0.216 201 L C 2.680 179.238 176.870 -0.519 0.000 1.114 201 L CA 0.731 55.355 54.840 -0.359 0.000 0.777 201 L CB -0.799 40.929 42.059 -0.551 0.000 0.910 201 L HN 0.531 nan 8.230 nan 0.000 0.440 202 G N -0.830 107.644 108.800 -0.543 0.000 2.433 202 G HA2 -0.246 3.718 3.960 0.006 0.000 0.216 202 G HA3 -0.246 3.718 3.960 0.006 0.000 0.216 202 G C 1.340 175.907 174.900 -0.555 0.000 1.186 202 G CA 0.405 45.017 45.100 -0.813 0.000 0.779 202 G HN 0.370 nan 8.290 nan 0.000 0.543 203 H N 0.684 119.567 119.070 -0.313 0.000 2.421 203 H HA 0.008 4.568 4.556 0.006 0.000 0.298 203 H C 2.886 178.123 175.328 -0.152 0.000 1.087 203 H CA 1.267 57.173 56.048 -0.236 0.000 1.330 203 H CB -0.330 29.287 29.762 -0.242 0.000 1.388 203 H HN 0.268 nan 8.280 nan 0.000 0.526 204 S N 0.271 115.955 115.700 -0.026 0.000 2.447 204 S HA -0.014 4.460 4.470 0.006 0.000 0.233 204 S C 2.096 176.859 174.600 0.272 0.000 1.006 204 S CA 0.500 58.769 58.200 0.115 0.000 0.957 204 S CB 0.021 63.275 63.200 0.090 0.000 0.773 204 S HN 0.298 nan 8.310 nan 0.000 0.507 205 L N -0.514 120.758 121.223 0.082 0.000 2.616 205 L HA 0.338 4.682 4.340 0.006 0.000 0.229 205 L C 1.565 178.545 176.870 0.184 0.000 1.110 205 L CA 0.419 55.405 54.840 0.243 0.000 0.884 205 L CB 0.175 42.219 42.059 -0.025 0.000 1.115 205 L HN 0.441 nan 8.230 nan 0.000 0.481 206 G N 0.129 108.934 108.800 0.009 0.000 2.205 206 G HA2 -0.153 3.811 3.960 0.006 0.000 0.180 206 G HA3 -0.153 3.811 3.960 0.006 0.000 0.180 206 G C -0.068 174.801 174.900 -0.051 0.000 1.004 206 G CA -0.634 44.447 45.100 -0.032 0.000 0.670 206 G HN 0.081 nan 8.290 nan 0.000 0.496 207 L N 1.314 122.480 121.223 -0.094 0.000 2.343 207 L HA 0.754 5.097 4.340 0.006 0.000 0.275 207 L C 0.769 177.633 176.870 -0.009 0.000 1.056 207 L CA -0.586 54.211 54.840 -0.072 0.000 0.804 207 L CB 1.733 43.705 42.059 -0.146 0.000 1.203 207 L HN 0.162 nan 8.230 nan 0.000 0.440 208 S N -1.243 114.485 115.700 0.047 0.000 2.753 208 S HA 0.412 4.886 4.470 0.006 0.000 0.302 208 S C -0.602 174.079 174.600 0.136 0.000 1.104 208 S CA -0.671 57.570 58.200 0.068 0.000 0.968 208 S CB 0.799 64.012 63.200 0.022 0.000 1.278 208 S HN 0.503 nan 8.310 nan 0.000 0.549 209 H N 0.562 119.737 119.070 0.175 0.000 2.764 209 H HA 0.306 4.866 4.556 0.006 0.000 0.341 209 H C 0.194 175.607 175.328 0.141 0.000 1.072 209 H CA -0.068 56.076 56.048 0.159 0.000 1.444 209 H CB 0.787 30.620 29.762 0.118 0.000 1.458 209 H HN 0.308 nan 8.280 nan 0.000 0.572 210 S N 1.056 116.950 115.700 0.324 0.000 2.654 210 S HA 0.089 4.563 4.470 0.006 0.000 0.283 210 S C 1.101 175.877 174.600 0.294 0.000 1.180 210 S CA -0.486 57.882 58.200 0.279 0.000 1.021 210 S CB 0.865 64.250 63.200 0.308 0.000 1.018 210 S HN 0.812 nan 8.310 nan 0.000 0.532 211 T N -0.222 114.471 114.554 0.232 0.000 3.145 211 T HA 0.227 4.580 4.350 0.006 0.000 0.255 211 T C -0.012 174.824 174.700 0.227 0.000 1.039 211 T CA -0.385 61.867 62.100 0.252 0.000 0.928 211 T CB -0.207 68.735 68.868 0.124 0.000 1.029 211 T HN 0.519 nan 8.240 nan 0.000 0.554 212 D N 1.488 122.010 120.400 0.202 0.000 2.380 212 D HA 0.187 4.831 4.640 0.006 0.000 0.230 212 D C 1.047 177.276 176.300 -0.119 0.000 1.154 212 D CA -0.558 53.460 54.000 0.030 0.000 0.859 212 D CB 0.862 41.696 40.800 0.058 0.000 1.045 212 D HN 0.226 nan 8.370 nan 0.000 0.495 213 I N 3.069 123.371 120.570 -0.448 0.000 2.502 213 I HA -0.187 3.986 4.170 0.006 0.000 0.258 213 I C 1.611 177.517 176.117 -0.352 0.000 1.172 213 I CA 1.340 62.103 61.300 -0.894 0.000 1.430 213 I CB 0.281 37.893 38.000 -0.647 0.000 1.086 213 I HN 0.471 nan 8.210 nan 0.000 0.440 214 G N 0.163 108.885 108.800 -0.130 0.000 2.939 214 G HA2 0.323 4.287 3.960 0.006 0.000 0.210 214 G HA3 0.323 4.287 3.960 0.006 0.000 0.210 214 G C 0.624 175.712 174.900 0.313 0.000 1.160 214 G CA 0.348 45.593 45.100 0.242 0.000 0.770 214 G HN 0.472 nan 8.290 nan 0.000 0.543 215 A N 0.056 123.007 122.820 0.218 0.000 2.371 215 A HA 0.532 4.856 4.320 0.006 0.000 0.257 215 A C 1.282 179.047 177.584 0.302 0.000 1.089 215 A CA -0.526 51.662 52.037 0.253 0.000 0.794 215 A CB 0.787 19.942 19.000 0.259 0.000 1.029 215 A HN 0.261 nan 8.150 nan 0.000 0.488 216 L N 1.791 123.161 121.223 0.245 0.000 2.131 216 L HA -0.092 4.252 4.340 0.006 0.000 0.210 216 L C 1.787 178.901 176.870 0.406 0.000 1.092 216 L CA 1.804 56.795 54.840 0.252 0.000 0.759 216 L CB -0.309 41.839 42.059 0.147 0.000 0.903 216 L HN 0.679 nan 8.230 nan 0.000 0.435 217 M N -1.307 118.503 119.600 0.350 0.000 2.659 217 M HA 0.002 4.486 4.480 0.006 0.000 0.243 217 M C 0.057 176.642 176.300 0.475 0.000 1.111 217 M CA -0.188 55.301 55.300 0.314 0.000 1.070 217 M CB -1.518 31.196 32.600 0.189 0.000 1.525 217 M HN 0.160 nan 8.290 nan 0.000 0.517 218 Y N 3.155 123.628 120.300 0.289 0.000 2.597 218 Y HA 0.096 4.650 4.550 0.006 0.000 0.336 218 Y C -1.824 174.127 175.900 0.085 0.000 1.216 218 Y CA -1.961 56.245 58.100 0.177 0.000 1.463 218 Y CB 0.393 38.951 38.460 0.163 0.000 1.303 218 Y HN 0.029 nan 8.280 nan 0.000 0.576 219 P HA 0.155 nan 4.420 nan 0.000 0.252 219 P C -1.088 175.934 177.300 -0.463 0.000 1.727 219 P CA 0.419 63.069 63.100 -0.750 0.000 1.134 219 P CB -0.003 31.138 31.700 -0.931 0.000 1.876 220 S N 1.710 117.288 115.700 -0.203 0.000 2.655 220 S HA 0.473 4.947 4.470 0.006 0.000 0.273 220 S C -2.026 172.622 174.600 0.080 0.000 1.177 220 S CA -0.761 57.435 58.200 -0.007 0.000 0.918 220 S CB 0.778 64.075 63.200 0.161 0.000 1.217 220 S HN 0.116 nan 8.310 nan 0.000 0.492 221 Y N 1.728 122.052 120.300 0.040 0.000 2.344 221 Y HA 0.581 5.134 4.550 0.006 0.000 0.328 221 Y C -0.581 175.364 175.900 0.075 0.000 1.067 221 Y CA 0.265 58.406 58.100 0.069 0.000 1.247 221 Y CB 1.436 39.981 38.460 0.143 0.000 1.113 221 Y HN 1.121 nan 8.280 nan 0.000 0.465 222 T N 2.096 116.390 114.554 -0.433 0.000 2.908 222 T HA 0.623 4.977 4.350 0.006 0.000 0.290 222 T C -1.488 172.889 174.700 -0.538 0.000 1.034 222 T CA -0.678 61.161 62.100 -0.434 0.000 1.010 222 T CB 2.079 70.603 68.868 -0.573 0.000 1.068 222 T HN 0.426 nan 8.240 nan 0.000 0.481 223 F N 1.821 121.447 119.950 -0.541 0.000 2.716 223 F HA 0.478 5.009 4.527 0.006 0.000 0.354 223 F C 0.202 175.837 175.800 -0.276 0.000 1.168 223 F CA -0.950 56.810 58.000 -0.400 0.000 1.045 223 F CB 1.771 40.630 39.000 -0.234 0.000 1.311 223 F HN 0.669 nan 8.300 nan 0.000 0.477 224 S N 3.643 118.917 115.700 -0.710 0.000 2.699 224 S HA 0.251 4.725 4.470 0.006 0.000 0.251 224 S C 1.471 175.708 174.600 -0.605 0.000 1.179 224 S CA 0.187 58.072 58.200 -0.526 0.000 1.200 224 S CB -0.223 62.720 63.200 -0.428 0.000 0.848 224 S HN 1.156 nan 8.310 nan 0.000 0.472 225 G N 1.979 110.217 108.800 -0.938 0.000 2.320 225 G HA2 -0.264 3.700 3.960 0.006 0.000 0.291 225 G HA3 -0.264 3.700 3.960 0.006 0.000 0.291 225 G C -0.162 174.452 174.900 -0.477 0.000 0.994 225 G CA 0.681 45.382 45.100 -0.665 0.000 0.760 225 G HN 0.574 nan 8.290 nan 0.000 0.514 226 D N -0.700 119.348 120.400 -0.586 0.000 2.296 226 D HA 0.220 4.863 4.640 0.006 0.000 0.224 226 D C 0.008 176.170 176.300 -0.230 0.000 1.324 226 D CA -0.384 53.462 54.000 -0.256 0.000 0.940 226 D CB 1.166 41.872 40.800 -0.157 0.000 1.492 226 D HN 0.028 nan 8.370 nan 0.000 0.531 227 V N 4.110 123.960 119.914 -0.106 0.000 2.521 227 V HA 0.206 4.330 4.120 0.006 0.000 0.286 227 V C 0.521 176.580 176.094 -0.058 0.000 1.034 227 V CA 0.502 62.757 62.300 -0.074 0.000 1.045 227 V CB 0.922 32.734 31.823 -0.019 0.000 0.974 227 V HN 0.516 nan 8.190 nan 0.000 0.480 228 Q N 4.331 124.073 119.800 -0.097 0.000 2.482 228 Q HA 0.644 4.988 4.340 0.006 0.000 0.286 228 Q C -1.660 174.271 176.000 -0.116 0.000 1.007 228 Q CA -1.114 54.631 55.803 -0.098 0.000 0.801 228 Q CB 1.933 30.636 28.738 -0.059 0.000 1.455 228 Q HN 0.489 nan 8.270 nan 0.000 0.398 229 L N 1.718 122.843 121.223 -0.164 0.000 2.367 229 L HA 0.628 4.972 4.340 0.006 0.000 0.275 229 L C 0.235 177.081 176.870 -0.040 0.000 1.129 229 L CA -0.518 54.221 54.840 -0.169 0.000 0.839 229 L CB 1.049 42.935 42.059 -0.288 0.000 1.133 229 L HN 0.846 nan 8.230 nan 0.000 0.453 230 A N 2.313 125.149 122.820 0.027 0.000 2.304 230 A HA 0.201 4.525 4.320 0.006 0.000 0.271 230 A C 0.814 178.443 177.584 0.076 0.000 1.091 230 A CA -0.400 51.688 52.037 0.084 0.000 0.812 230 A CB 0.898 19.983 19.000 0.141 0.000 1.056 230 A HN 0.765 nan 8.150 nan 0.000 0.489 231 Q N 0.485 120.333 119.800 0.081 0.000 2.152 231 Q HA -0.235 4.109 4.340 0.006 0.000 0.206 231 Q C 1.320 177.389 176.000 0.114 0.000 0.985 231 Q CA 2.817 58.668 55.803 0.080 0.000 0.863 231 Q CB -0.498 28.284 28.738 0.074 0.000 0.904 231 Q HN 0.957 nan 8.270 nan 0.000 0.422 232 D N -0.665 119.821 120.400 0.143 0.000 2.149 232 D HA -0.174 4.469 4.640 0.006 0.000 0.198 232 D C 1.156 177.598 176.300 0.236 0.000 0.990 232 D CA 1.586 55.721 54.000 0.226 0.000 0.839 232 D CB -0.109 40.818 40.800 0.211 0.000 0.948 232 D HN 0.343 nan 8.370 nan 0.000 0.460 233 D N -0.226 120.282 120.400 0.179 0.000 2.117 233 D HA -0.110 4.533 4.640 0.006 0.000 0.198 233 D C 2.304 178.698 176.300 0.156 0.000 0.982 233 D CA 0.667 54.783 54.000 0.193 0.000 0.828 233 D CB -0.101 40.786 40.800 0.145 0.000 0.967 233 D HN 0.398 nan 8.370 nan 0.000 0.464 234 I N 1.561 122.185 120.570 0.089 0.000 2.179 234 I HA -0.244 3.930 4.170 0.006 0.000 0.242 234 I C 1.969 178.095 176.117 0.016 0.000 1.088 234 I CA 1.052 62.396 61.300 0.073 0.000 1.357 234 I CB -0.193 37.836 38.000 0.049 0.000 1.051 234 I HN -0.146 nan 8.210 nan 0.000 0.409 235 D N 1.015 121.409 120.400 -0.010 0.000 2.123 235 D HA -0.151 4.493 4.640 0.006 0.000 0.196 235 D C 2.176 178.105 176.300 -0.618 0.000 0.992 235 D CA 1.679 55.611 54.000 -0.115 0.000 0.833 235 D CB -0.570 40.316 40.800 0.143 0.000 0.954 235 D HN 0.443 nan 8.370 nan 0.000 0.455 236 G N 0.879 109.182 108.800 -0.828 0.000 2.421 236 G HA2 -0.231 3.732 3.960 0.006 0.000 0.216 236 G HA3 -0.231 3.732 3.960 0.006 0.000 0.216 236 G C 1.673 176.296 174.900 -0.463 0.000 1.171 236 G CA 0.358 44.731 45.100 -1.213 0.000 0.775 236 G HN 0.235 nan 8.290 nan 0.000 0.543 237 I N 0.592 121.105 120.570 -0.096 0.000 2.353 237 I HA -0.061 4.113 4.170 0.006 0.000 0.248 237 I C 2.788 178.972 176.117 0.111 0.000 1.119 237 I CA 1.116 62.478 61.300 0.104 0.000 1.417 237 I CB -0.181 38.037 38.000 0.364 0.000 1.078 237 I HN 0.234 nan 8.210 nan 0.000 0.421 238 Q N 0.024 119.844 119.800 0.033 0.000 2.224 238 Q HA -0.078 4.265 4.340 0.006 0.000 0.203 238 Q C 2.224 178.212 176.000 -0.020 0.000 0.970 238 Q CA 1.272 57.102 55.803 0.045 0.000 0.865 238 Q CB -0.309 28.448 28.738 0.032 0.000 0.922 238 Q HN 0.619 nan 8.270 nan 0.000 0.445 239 A N 0.650 123.395 122.820 -0.125 0.000 2.067 239 A HA -0.100 4.223 4.320 0.006 0.000 0.219 239 A C 1.860 179.367 177.584 -0.128 0.000 1.158 239 A CA 0.907 52.874 52.037 -0.117 0.000 0.661 239 A CB -0.276 18.616 19.000 -0.180 0.000 0.801 239 A HN 0.286 nan 8.150 nan 0.000 0.452 240 I N -3.342 117.116 120.570 -0.186 0.000 3.081 240 I HA -0.013 4.161 4.170 0.006 0.000 0.274 240 I C 1.364 177.135 176.117 -0.576 0.000 1.178 240 I CA 0.848 61.905 61.300 -0.404 0.000 1.460 240 I CB 0.142 37.801 38.000 -0.568 0.000 1.137 240 I HN 0.354 nan 8.210 nan 0.000 0.443 241 Y N 0.808 121.110 120.300 0.004 0.000 2.453 241 Y HA 0.490 5.043 4.550 0.006 0.000 0.247 241 Y C 1.063 176.968 175.900 0.009 0.000 1.124 241 Y CA 0.067 58.176 58.100 0.015 0.000 1.243 241 Y CB 0.628 39.107 38.460 0.032 0.000 1.213 241 Y HN 0.126 nan 8.280 nan 0.000 0.523 242 G N 1.546 110.412 108.800 0.109 0.000 2.661 242 G HA2 -0.122 3.842 3.960 0.006 0.000 0.685 242 G HA3 -0.122 3.842 3.960 0.006 0.000 0.685 242 G C -0.528 174.424 174.900 0.087 0.000 1.298 242 G CA -0.886 44.260 45.100 0.076 0.000 0.855 242 G HN 0.231 nan 8.290 nan 0.000 0.560 243 R N -0.480 120.058 120.500 0.063 0.000 2.541 243 R HA 0.726 5.070 4.340 0.006 0.000 0.263 243 R C 0.816 177.152 176.300 0.059 0.000 1.112 243 R CA 0.066 56.203 56.100 0.062 0.000 1.170 243 R CB 0.310 30.640 30.300 0.049 0.000 1.167 243 R HN 1.036 nan 8.270 nan 0.000 0.582 244 S N -0.440 115.294 115.700 0.057 0.000 2.558 244 S HA -0.079 4.394 4.470 0.006 0.000 0.288 244 S C 0.740 175.364 174.600 0.039 0.000 1.318 244 S CA -0.085 58.144 58.200 0.049 0.000 1.056 244 S CB 0.453 63.682 63.200 0.048 0.000 0.853 244 S HN 0.602 nan 8.310 nan 0.000 0.505 245 Q N 2.241 122.061 119.800 0.033 0.000 2.415 245 Q HA 0.099 4.443 4.340 0.006 0.000 0.206 245 Q C 0.260 176.278 176.000 0.030 0.000 0.946 245 Q CA -0.049 55.772 55.803 0.029 0.000 0.951 245 Q CB -0.064 28.689 28.738 0.025 0.000 1.026 245 Q HN 0.625 nan 8.270 nan 0.000 0.510 246 N N 1.744 120.464 118.700 0.033 0.000 2.492 246 N HA -0.005 4.739 4.740 0.006 0.000 0.260 246 N C -1.602 173.927 175.510 0.031 0.000 1.215 246 N CA -0.911 52.159 53.050 0.032 0.000 0.923 246 N CB 0.989 39.497 38.487 0.034 0.000 1.092 246 N HN 0.064 nan 8.380 nan 0.000 0.448 247 P HA -0.069 nan 4.420 nan 0.000 0.225 247 P C 1.344 178.661 177.300 0.028 0.000 1.156 247 P CA 0.887 64.003 63.100 0.027 0.000 0.787 247 P CB 0.228 31.944 31.700 0.026 0.000 0.802 248 V N -4.124 115.808 119.914 0.029 0.000 2.599 248 V HA 0.135 4.259 4.120 0.006 0.000 0.245 248 V C 0.613 176.726 176.094 0.031 0.000 1.046 248 V CA 0.501 62.819 62.300 0.030 0.000 1.065 248 V CB -1.531 30.310 31.823 0.030 0.000 0.703 248 V HN 0.043 nan 8.190 nan 0.000 0.464 249 Q N 0.540 120.360 119.800 0.033 0.000 2.584 249 Q HA -0.068 4.276 4.340 0.006 0.000 0.235 249 Q C -2.663 173.357 176.000 0.034 0.000 1.360 249 Q CA 0.465 56.289 55.803 0.035 0.000 0.626 249 Q CB -1.515 27.244 28.738 0.035 0.000 0.753 249 Q HN 0.606 nan 8.270 nan 0.000 0.316 250 P HA 0.351 nan 4.420 nan 0.000 0.269 250 P C -0.245 177.072 177.300 0.029 0.000 1.215 250 P CA -0.226 62.891 63.100 0.029 0.000 0.780 250 P CB 0.434 32.148 31.700 0.023 0.000 0.898 251 I N -1.703 118.884 120.570 0.028 0.000 2.957 251 I HA 0.930 5.103 4.170 0.006 0.000 0.310 251 I C -0.199 175.935 176.117 0.028 0.000 1.063 251 I CA -1.060 60.260 61.300 0.032 0.000 1.033 251 I CB 2.466 40.489 38.000 0.037 0.000 1.230 251 I HN 0.357 nan 8.210 nan 0.000 0.447 252 G N 1.717 110.538 108.800 0.036 0.000 2.563 252 G HA2 0.671 4.635 3.960 0.006 0.000 0.302 252 G HA3 0.671 4.635 3.960 0.006 0.000 0.302 252 G C -3.044 171.891 174.900 0.058 0.000 1.301 252 G CA -1.604 43.518 45.100 0.037 0.000 0.965 252 G HN 0.559 nan 8.290 nan 0.000 0.480 253 P HA 0.042 nan 4.420 nan 0.000 0.266 253 P C -0.701 176.663 177.300 0.108 0.000 1.195 253 P CA 0.320 63.482 63.100 0.103 0.000 0.768 253 P CB 1.091 32.874 31.700 0.138 0.000 0.838 254 Q N 0.738 120.588 119.800 0.083 0.000 2.245 254 Q HA 0.313 4.657 4.340 0.006 0.000 0.256 254 Q C -0.084 175.901 176.000 -0.025 0.000 0.942 254 Q CA -0.604 55.218 55.803 0.033 0.000 0.896 254 Q CB 1.208 29.954 28.738 0.013 0.000 1.272 254 Q HN 0.383 nan 8.270 nan 0.000 0.442 255 T N 4.561 119.023 114.554 -0.153 0.000 2.814 255 T HA 0.213 4.566 4.350 0.006 0.000 0.297 255 T C -2.065 172.402 174.700 -0.388 0.000 0.956 255 T CA -1.031 60.781 62.100 -0.481 0.000 1.123 255 T CB 0.225 68.753 68.868 -0.567 0.000 0.902 255 T HN 0.393 nan 8.240 nan 0.000 0.528 256 P HA 0.240 nan 4.420 nan 0.000 0.269 256 P C -0.777 176.370 177.300 -0.255 0.000 1.209 256 P CA -0.424 62.538 63.100 -0.230 0.000 0.776 256 P CB 0.845 32.470 31.700 -0.125 0.000 0.876 257 K N 1.064 121.369 120.400 -0.158 0.000 2.270 257 K HA 0.515 4.839 4.320 0.006 0.000 0.255 257 K C 0.929 177.473 176.600 -0.092 0.000 0.936 257 K CA -0.686 55.512 56.287 -0.148 0.000 0.809 257 K CB 1.847 34.280 32.500 -0.112 0.000 1.131 257 K HN 0.313 nan 8.250 nan 0.000 0.427 258 A N 1.128 123.866 122.820 -0.137 0.000 2.066 258 A HA -0.064 4.260 4.320 0.006 0.000 0.218 258 A C 1.122 178.776 177.584 0.117 0.000 1.157 258 A CA 0.952 52.941 52.037 -0.079 0.000 0.670 258 A CB -0.281 18.441 19.000 -0.463 0.000 0.804 258 A HN 0.764 nan 8.150 nan 0.000 0.453 259 c N 0.567 119.182 118.600 0.024 0.000 2.614 259 c HA 0.205 4.779 4.570 0.006 0.000 0.299 259 c C 0.406 174.506 174.090 0.016 0.000 1.293 259 c CA -0.717 55.637 56.329 0.041 0.000 1.713 259 c CB -1.560 40.956 42.510 0.010 0.000 1.890 259 c HN 0.542 nan 8.230 nan 0.000 0.602 260 D N 0.585 120.990 120.400 0.008 0.000 2.280 260 D HA 0.115 4.758 4.640 0.006 0.000 0.243 260 D C 1.152 177.443 176.300 -0.015 0.000 1.129 260 D CA 0.178 54.168 54.000 -0.016 0.000 0.848 260 D CB 1.212 41.992 40.800 -0.034 0.000 1.107 260 D HN 0.315 nan 8.370 nan 0.000 0.471 261 S N 3.392 119.078 115.700 -0.025 0.000 2.607 261 S HA 0.004 4.478 4.470 0.006 0.000 0.224 261 S C 1.136 175.703 174.600 -0.055 0.000 0.969 261 S CA 0.095 58.273 58.200 -0.037 0.000 0.927 261 S CB 0.019 63.197 63.200 -0.037 0.000 0.772 261 S HN 0.340 nan 8.310 nan 0.000 0.533 262 K N 0.656 121.022 120.400 -0.057 0.000 2.374 262 K HA 0.318 4.642 4.320 0.006 0.000 0.196 262 K C 0.217 176.758 176.600 -0.098 0.000 1.023 262 K CA -0.285 55.962 56.287 -0.067 0.000 1.103 262 K CB -0.218 32.252 32.500 -0.049 0.000 0.848 262 K HN 0.397 nan 8.250 nan 0.000 0.528 263 L N 2.430 123.580 121.223 -0.122 0.000 2.490 263 L HA -0.003 4.341 4.340 0.006 0.000 0.274 263 L C 0.280 176.919 176.870 -0.385 0.000 1.201 263 L CA 0.885 55.596 54.840 -0.216 0.000 0.869 263 L CB 0.419 42.367 42.059 -0.185 0.000 1.123 263 L HN 0.228 nan 8.230 nan 0.000 0.484 264 T N 1.302 115.592 114.554 -0.439 0.000 2.901 264 T HA 0.715 5.068 4.350 0.006 0.000 0.293 264 T C -0.680 173.716 174.700 -0.508 0.000 1.084 264 T CA -0.692 61.141 62.100 -0.444 0.000 1.008 264 T CB 1.076 69.866 68.868 -0.129 0.000 1.170 264 T HN 0.222 nan 8.240 nan 0.000 0.509 265 F N 0.684 120.734 119.950 0.167 0.000 2.546 265 F HA 0.489 5.020 4.527 0.007 0.000 0.320 265 F C 0.914 176.812 175.800 0.163 0.000 1.076 265 F CA -1.351 56.746 58.000 0.161 0.000 0.928 265 F CB 1.709 40.782 39.000 0.122 0.000 1.189 265 F HN 0.546 nan 8.300 nan 0.000 0.465 266 D N 1.085 121.718 120.400 0.390 0.000 2.183 266 D HA 0.298 4.942 4.640 0.006 0.000 0.205 266 D C 0.416 176.878 176.300 0.270 0.000 0.962 266 D CA 1.071 55.237 54.000 0.277 0.000 0.849 266 D CB 0.363 41.310 40.800 0.245 0.000 0.978 266 D HN 0.496 nan 8.370 nan 0.000 0.488 267 A N -0.516 122.497 122.820 0.322 0.000 2.567 267 A HA 0.641 4.964 4.320 0.006 0.000 0.291 267 A C -1.716 175.983 177.584 0.191 0.000 1.048 267 A CA -0.634 51.558 52.037 0.258 0.000 0.661 267 A CB 0.855 20.023 19.000 0.280 0.000 1.288 267 A HN 0.001 nan 8.150 nan 0.000 0.424 268 I N 0.219 120.802 120.570 0.021 0.000 2.722 268 I HA 0.700 4.874 4.170 0.006 0.000 0.295 268 I C -0.321 175.668 176.117 -0.214 0.000 1.161 268 I CA -0.448 60.670 61.300 -0.304 0.000 1.032 268 I CB 2.693 40.303 38.000 -0.650 0.000 1.244 268 I HN 0.716 nan 8.210 nan 0.000 0.421 269 T N 2.358 116.702 114.554 -0.350 0.000 2.868 269 T HA 0.584 4.938 4.350 0.006 0.000 0.306 269 T C -0.766 173.692 174.700 -0.403 0.000 1.224 269 T CA -0.406 61.544 62.100 -0.251 0.000 1.012 269 T CB 1.669 70.456 68.868 -0.136 0.000 1.221 269 T HN 0.745 nan 8.240 nan 0.000 0.499 270 T N 1.389 115.771 114.554 -0.286 0.000 2.928 270 T HA 0.775 5.128 4.350 0.006 0.000 0.284 270 T C -0.202 174.393 174.700 -0.176 0.000 1.008 270 T CA -0.803 61.126 62.100 -0.284 0.000 1.057 270 T CB 1.058 69.824 68.868 -0.171 0.000 1.018 270 T HN 0.721 nan 8.240 nan 0.000 0.493 271 I N 1.230 121.707 120.570 -0.154 0.000 2.651 271 I HA 0.400 4.574 4.170 0.006 0.000 0.287 271 I C -0.468 175.610 176.117 -0.065 0.000 1.244 271 I CA -0.951 60.297 61.300 -0.086 0.000 1.061 271 I CB 1.109 39.070 38.000 -0.065 0.000 1.286 271 I HN 0.839 nan 8.210 nan 0.000 0.434 272 R N 5.305 125.788 120.500 -0.029 0.000 3.225 272 R HA -0.224 4.119 4.340 0.006 0.000 0.245 272 R C 0.986 177.274 176.300 -0.020 0.000 0.928 272 R CA 1.072 57.165 56.100 -0.011 0.000 0.632 272 R CB -1.706 28.593 30.300 -0.002 0.000 1.038 272 R HN 1.277 nan 8.270 nan 0.000 0.461 273 G N -1.522 107.262 108.800 -0.026 0.000 2.225 273 G HA2 -0.326 3.637 3.960 0.006 0.000 0.254 273 G HA3 -0.326 3.637 3.960 0.006 0.000 0.254 273 G C 0.048 174.911 174.900 -0.062 0.000 0.988 273 G CA 0.581 45.667 45.100 -0.024 0.000 0.625 273 G HN 0.483 nan 8.290 nan 0.000 0.527 274 E N -0.420 119.718 120.200 -0.102 0.000 2.232 274 E HA 0.629 4.983 4.350 0.006 0.000 0.264 274 E C -0.533 175.902 176.600 -0.276 0.000 0.973 274 E CA -0.819 55.491 56.400 -0.149 0.000 0.849 274 E CB 2.536 32.163 29.700 -0.121 0.000 1.198 274 E HN 0.150 nan 8.360 nan 0.000 0.407 275 V N 1.736 121.427 119.914 -0.370 0.000 2.459 275 V HA 0.351 4.475 4.120 0.006 0.000 0.295 275 V C -0.239 175.513 176.094 -0.570 0.000 1.029 275 V CA -0.595 61.295 62.300 -0.682 0.000 0.874 275 V CB 1.405 32.617 31.823 -1.018 0.000 0.985 275 V HN 0.600 nan 8.190 nan 0.000 0.438 276 M N 5.669 124.836 119.600 -0.722 0.000 2.043 276 M HA 0.581 5.065 4.480 0.006 0.000 0.322 276 M C -1.673 174.039 176.300 -0.980 0.000 0.962 276 M CA -0.362 54.555 55.300 -0.638 0.000 0.927 276 M CB 0.745 33.024 32.600 -0.535 0.000 1.466 276 M HN 0.512 nan 8.290 nan 0.000 0.412 277 F N 4.344 123.856 119.950 -0.730 0.000 2.384 277 F HA 0.524 5.055 4.527 0.007 0.000 0.338 277 F C -0.631 174.803 175.800 -0.609 0.000 1.103 277 F CA -0.124 57.411 58.000 -0.775 0.000 1.157 277 F CB 0.654 39.108 39.000 -0.909 0.000 1.167 277 F HN 0.342 nan 8.300 nan 0.000 0.529 278 F N 1.832 121.872 119.950 0.150 0.000 2.495 278 F HA 0.606 5.137 4.527 0.006 0.000 0.327 278 F C -0.266 175.729 175.800 0.324 0.000 1.103 278 F CA -1.120 57.033 58.000 0.254 0.000 0.949 278 F CB 2.044 41.170 39.000 0.209 0.000 1.142 278 F HN 0.191 nan 8.300 nan 0.000 0.457 279 K N 3.101 123.806 120.400 0.507 0.000 2.690 279 K HA 0.375 4.698 4.320 0.006 0.000 0.264 279 K C -0.633 176.171 176.600 0.339 0.000 1.040 279 K CA -0.289 56.236 56.287 0.396 0.000 0.946 279 K CB 0.461 33.188 32.500 0.379 0.000 1.268 279 K HN 0.600 nan 8.250 nan 0.000 0.473 280 D N 1.873 122.421 120.400 0.248 0.000 3.798 280 D HA -0.277 4.367 4.640 0.006 0.000 0.150 280 D C 0.497 176.854 176.300 0.095 0.000 0.953 280 D CA 1.730 55.834 54.000 0.173 0.000 1.089 280 D CB -0.377 40.553 40.800 0.217 0.000 0.535 280 D HN 0.670 nan 8.370 nan 0.000 0.563 281 R N 0.227 120.701 120.500 -0.044 0.000 2.299 281 R HA 0.247 4.590 4.340 0.006 0.000 0.197 281 R C 0.699 176.728 176.300 -0.451 0.000 0.971 281 R CA 0.366 56.291 56.100 -0.292 0.000 1.030 281 R CB -0.054 29.962 30.300 -0.473 0.000 0.932 281 R HN 0.124 nan 8.270 nan 0.000 0.477 282 F N -0.411 119.576 119.950 0.061 0.000 2.518 282 F HA 0.433 4.964 4.527 0.006 0.000 0.338 282 F C -0.027 175.912 175.800 0.231 0.000 1.065 282 F CA -1.448 56.550 58.000 -0.003 0.000 1.012 282 F CB 0.739 39.617 39.000 -0.202 0.000 1.297 282 F HN -0.155 nan 8.300 nan 0.000 0.489 283 Y N -0.829 119.653 120.300 0.303 0.000 2.571 283 Y HA 0.775 5.329 4.550 0.007 0.000 0.341 283 Y C -1.715 174.191 175.900 0.009 0.000 1.076 283 Y CA -2.258 55.926 58.100 0.141 0.000 1.029 283 Y CB 1.497 40.047 38.460 0.150 0.000 1.308 283 Y HN 0.514 nan 8.280 nan 0.000 0.461 284 M N 4.662 124.332 119.600 0.116 0.000 2.142 284 M HA 0.456 4.939 4.480 0.006 0.000 0.299 284 M C -0.873 175.502 176.300 0.125 0.000 0.960 284 M CA -0.563 54.723 55.300 -0.024 0.000 0.920 284 M CB 2.252 34.751 32.600 -0.170 0.000 1.541 284 M HN 0.836 nan 8.290 nan 0.000 0.429 285 R N 2.066 122.639 120.500 0.122 0.000 2.589 285 R HA 0.794 5.138 4.340 0.006 0.000 0.293 285 R C -1.453 174.868 176.300 0.035 0.000 0.963 285 R CA -0.058 56.086 56.100 0.073 0.000 0.905 285 R CB 1.683 32.027 30.300 0.072 0.000 1.144 285 R HN 0.706 nan 8.270 nan 0.000 0.459 286 T N 2.569 117.142 114.554 0.032 0.000 2.923 286 T HA 0.185 4.538 4.350 0.006 0.000 0.311 286 T C -1.360 173.342 174.700 0.002 0.000 1.183 286 T CA -0.814 61.318 62.100 0.053 0.000 1.020 286 T CB 1.505 70.472 68.868 0.166 0.000 1.165 286 T HN 0.547 nan 8.240 nan 0.000 0.482 287 N N 2.147 120.874 118.700 0.046 0.000 2.444 287 N HA 0.400 5.144 4.740 0.006 0.000 0.262 287 N C -2.152 173.414 175.510 0.094 0.000 0.974 287 N CA -2.347 50.735 53.050 0.053 0.000 0.933 287 N CB 1.713 40.259 38.487 0.099 0.000 1.137 287 N HN 0.116 nan 8.380 nan 0.000 0.498 288 P HA 0.027 nan 4.420 nan 0.000 0.223 288 P C 1.175 178.539 177.300 0.108 0.000 1.151 288 P CA 1.064 64.225 63.100 0.101 0.000 0.787 288 P CB -0.046 31.665 31.700 0.017 0.000 0.788 289 F N -2.693 117.294 119.950 0.063 0.000 2.558 289 F HA 0.057 4.588 4.527 0.006 0.000 0.298 289 F C 0.734 176.278 175.800 -0.427 0.000 1.119 289 F CA 0.498 58.434 58.000 -0.106 0.000 1.451 289 F CB -1.213 nan 39.000 nan 0.000 1.091 289 F HN -0.077 nan 8.300 nan 0.000 0.563 290 Y N -0.275 120.069 120.300 0.074 0.000 2.516 290 Y HA 0.417 4.971 4.550 0.006 0.000 0.329 290 Y C -2.772 173.170 175.900 0.070 0.000 1.095 290 Y CA -3.442 54.696 58.100 0.064 0.000 1.213 290 Y CB 0.085 38.572 38.460 0.046 0.000 1.109 290 Y HN -0.056 nan 8.280 nan 0.000 0.630 291 P HA -0.103 nan 4.420 nan 0.000 0.249 291 P C -0.458 176.921 177.300 0.131 0.000 1.140 291 P CA 0.960 64.158 63.100 0.162 0.000 0.803 291 P CB 0.100 31.894 31.700 0.158 0.000 0.745 292 E N 1.731 121.993 120.200 0.103 0.000 2.367 292 E HA 0.324 4.678 4.350 0.006 0.000 0.292 292 E C -1.248 175.353 176.600 0.002 0.000 0.900 292 E CA -0.937 55.492 56.400 0.049 0.000 0.807 292 E CB 0.634 30.367 29.700 0.055 0.000 1.337 292 E HN -0.026 nan 8.360 nan 0.000 0.394 293 V N 1.479 121.351 119.914 -0.070 0.000 2.546 293 V HA 0.400 4.523 4.120 0.006 0.000 0.284 293 V C 0.224 176.232 176.094 -0.145 0.000 1.050 293 V CA -0.522 61.673 62.300 -0.174 0.000 0.981 293 V CB 1.199 32.785 31.823 -0.396 0.000 0.990 293 V HN 0.827 nan 8.190 nan 0.000 0.474 294 E N 3.127 123.253 120.200 -0.124 0.000 2.165 294 E HA 0.578 4.932 4.350 0.006 0.000 0.266 294 E C -1.709 174.766 176.600 -0.209 0.000 0.889 294 E CA -0.805 55.542 56.400 -0.089 0.000 0.756 294 E CB 1.893 31.619 29.700 0.043 0.000 1.131 294 E HN 0.663 nan 8.360 nan 0.000 0.411 295 L N 5.137 126.187 121.223 -0.287 0.000 2.341 295 L HA 0.660 5.003 4.340 0.006 0.000 0.278 295 L C -1.281 175.304 176.870 -0.475 0.000 1.005 295 L CA -0.199 54.380 54.840 -0.435 0.000 0.818 295 L CB 1.406 43.237 42.059 -0.380 0.000 1.259 295 L HN 0.574 nan 8.230 nan 0.000 0.418 296 N N 2.531 120.803 118.700 -0.715 0.000 3.355 296 N HA 0.334 5.078 4.740 0.006 0.000 0.238 296 N C -1.516 173.801 175.510 -0.322 0.000 1.466 296 N CA -0.484 52.304 53.050 -0.437 0.000 0.882 296 N CB 0.844 39.219 38.487 -0.186 0.000 1.406 296 N HN 0.331 nan 8.380 nan 0.000 0.500 297 F N 1.697 121.649 119.950 0.003 0.000 2.529 297 F HA 0.282 4.812 4.527 0.006 0.000 0.365 297 F C 2.275 178.215 175.800 0.232 0.000 1.102 297 F CA -0.186 57.783 58.000 -0.051 0.000 1.271 297 F CB 0.277 39.184 39.000 -0.155 0.000 1.120 297 F HN 0.428 nan 8.300 nan 0.000 0.579 298 I N 1.049 121.863 120.570 0.407 0.000 2.335 298 I HA -0.294 3.880 4.170 0.006 0.000 0.251 298 I C 2.268 178.519 176.117 0.223 0.000 1.129 298 I CA 1.517 63.069 61.300 0.419 0.000 1.402 298 I CB -0.501 37.643 38.000 0.240 0.000 1.069 298 I HN 0.726 nan 8.210 nan 0.000 0.424 299 S N 0.172 115.955 115.700 0.139 0.000 2.500 299 S HA -0.077 4.396 4.470 0.006 0.000 0.239 299 S C 1.869 176.461 174.600 -0.013 0.000 0.989 299 S CA 0.616 58.825 58.200 0.017 0.000 0.951 299 S CB -0.709 62.446 63.200 -0.075 0.000 0.759 299 S HN 0.270 nan 8.310 nan 0.000 0.523 300 V N 0.134 120.089 119.914 0.069 0.000 2.515 300 V HA -0.048 4.076 4.120 0.006 0.000 0.250 300 V C 1.811 177.667 176.094 -0.396 0.000 1.058 300 V CA 1.710 63.964 62.300 -0.076 0.000 1.064 300 V CB -0.770 31.100 31.823 0.078 0.000 0.675 300 V HN 0.536 nan 8.190 nan 0.000 0.461 301 F N -2.901 116.819 119.950 -0.383 0.000 2.514 301 F HA 0.222 4.753 4.527 0.006 0.000 0.281 301 F C 0.782 176.090 175.800 -0.820 0.000 1.060 301 F CA 0.085 57.589 58.000 -0.826 0.000 1.397 301 F CB 0.437 38.454 39.000 -1.637 0.000 1.129 301 F HN 0.113 nan 8.300 nan 0.000 0.620 302 W N 1.235 122.555 121.300 0.033 0.000 2.291 302 W HA 0.338 5.002 4.660 0.006 0.000 0.288 302 W C -2.331 174.082 176.519 -0.177 0.000 0.976 302 W CA -2.124 55.151 57.345 -0.116 0.000 1.744 302 W CB -0.366 28.945 29.460 -0.249 0.000 1.815 302 W HN -0.082 nan 8.180 nan 0.000 0.396 303 P HA -0.223 nan 4.420 nan 0.000 0.219 303 P C 1.473 178.715 177.300 -0.097 0.000 1.146 303 P CA 2.040 65.096 63.100 -0.073 0.000 0.808 303 P CB 0.509 32.147 31.700 -0.105 0.000 0.779 304 Q N -0.800 118.946 119.800 -0.091 0.000 2.083 304 Q HA -0.002 4.342 4.340 0.006 0.000 0.198 304 Q C 0.808 176.689 176.000 -0.198 0.000 0.969 304 Q CA 0.495 56.241 55.803 -0.095 0.000 0.838 304 Q CB -0.879 27.841 28.738 -0.031 0.000 0.900 304 Q HN 0.251 nan 8.270 nan 0.000 0.436 305 L N 3.266 124.282 121.223 -0.344 0.000 2.554 305 L HA 0.008 4.351 4.340 0.006 0.000 0.293 305 L C -1.900 174.662 176.870 -0.513 0.000 1.252 305 L CA -1.064 53.372 54.840 -0.673 0.000 0.862 305 L CB -0.262 41.358 42.059 -0.732 0.000 1.113 305 L HN 0.135 nan 8.230 nan 0.000 0.510 306 P HA 0.145 nan 4.420 nan 0.000 0.292 306 P C -1.171 175.947 177.300 -0.304 0.000 1.287 306 P CA -0.686 62.203 63.100 -0.351 0.000 0.800 306 P CB 0.820 32.344 31.700 -0.294 0.000 0.945 307 N N 1.574 120.159 118.700 -0.191 0.000 2.458 307 N HA 0.266 5.009 4.740 0.006 0.000 0.258 307 N C 1.132 176.583 175.510 -0.098 0.000 1.219 307 N CA 1.070 54.035 53.050 -0.143 0.000 0.902 307 N CB 0.006 38.429 38.487 -0.107 0.000 1.076 307 N HN 0.775 nan 8.380 nan 0.000 0.455 308 G N 1.529 110.286 108.800 -0.072 0.000 2.797 308 G HA2 -0.154 3.809 3.960 0.006 0.000 0.192 308 G HA3 -0.154 3.809 3.960 0.006 0.000 0.192 308 G C -0.249 174.638 174.900 -0.021 0.000 1.101 308 G CA -0.694 44.397 45.100 -0.016 0.000 0.930 308 G HN 0.418 nan 8.290 nan 0.000 0.512 309 L N -0.426 120.776 121.223 -0.036 0.000 2.452 309 L HA 0.465 4.809 4.340 0.006 0.000 0.267 309 L C 1.424 178.347 176.870 0.089 0.000 1.188 309 L CA -0.063 54.769 54.840 -0.012 0.000 0.821 309 L CB 0.780 42.777 42.059 -0.104 0.000 1.102 309 L HN 0.411 nan 8.230 nan 0.000 0.470 310 E N 0.873 121.157 120.200 0.139 0.000 2.421 310 E HA 0.353 4.707 4.350 0.006 0.000 0.209 310 E C -0.225 176.475 176.600 0.168 0.000 0.871 310 E CA 0.046 56.525 56.400 0.132 0.000 1.064 310 E CB 1.146 30.897 29.700 0.085 0.000 1.075 310 E HN 0.716 nan 8.360 nan 0.000 0.513 311 A N 0.574 123.534 122.820 0.233 0.000 2.599 311 A HA 0.876 5.200 4.320 0.006 0.000 0.290 311 A C -1.682 176.077 177.584 0.293 0.000 1.101 311 A CA -0.111 52.050 52.037 0.206 0.000 0.674 311 A CB 1.646 20.699 19.000 0.088 0.000 1.277 311 A HN 0.109 nan 8.150 nan 0.000 0.419 312 A N -0.501 122.440 122.820 0.202 0.000 2.581 312 A HA 0.752 5.076 4.320 0.006 0.000 0.294 312 A C -1.419 176.220 177.584 0.092 0.000 1.035 312 A CA 0.076 52.169 52.037 0.094 0.000 0.684 312 A CB 0.504 19.396 19.000 -0.179 0.000 1.282 312 A HN 2.495 nan 8.150 nan 0.000 0.417 313 Y N -0.951 119.236 120.300 -0.189 0.000 2.624 313 Y HA 0.793 5.346 4.550 0.006 0.000 0.334 313 Y C -0.862 174.948 175.900 -0.150 0.000 1.155 313 Y CA -0.731 57.264 58.100 -0.175 0.000 1.046 313 Y CB 0.885 39.230 38.460 -0.193 0.000 1.316 313 Y HN 0.854 nan 8.280 nan 0.000 0.457 314 E N 2.362 122.521 120.200 -0.069 0.000 2.242 314 E HA 0.406 4.760 4.350 0.006 0.000 0.275 314 E C -1.892 174.759 176.600 0.086 0.000 1.002 314 E CA -0.919 55.431 56.400 -0.083 0.000 0.841 314 E CB 1.201 30.875 29.700 -0.044 0.000 1.109 314 E HN 0.768 nan 8.360 nan 0.000 0.394 315 F N 3.833 123.749 119.950 -0.057 0.000 2.584 315 F HA 0.384 4.915 4.527 0.005 0.000 0.328 315 F C 0.718 176.537 175.800 0.032 0.000 1.407 315 F CA -0.537 57.496 58.000 0.055 0.000 1.145 315 F CB 0.474 39.516 39.000 0.070 0.000 1.440 315 F HN 0.715 nan 8.300 nan 0.000 0.580 316 A N 1.012 124.024 122.820 0.319 0.000 2.148 316 A HA -0.227 4.097 4.320 0.006 0.000 0.222 316 A C 1.832 179.547 177.584 0.220 0.000 1.161 316 A CA 2.382 54.539 52.037 0.201 0.000 0.662 316 A CB -1.310 17.774 19.000 0.141 0.000 0.799 316 A HN 0.758 nan 8.150 nan 0.000 0.466 317 D N -0.262 120.382 120.400 0.407 0.000 2.144 317 D HA -0.150 4.493 4.640 0.006 0.000 0.199 317 D C 2.093 178.386 176.300 -0.012 0.000 0.984 317 D CA 1.510 55.665 54.000 0.257 0.000 0.834 317 D CB -0.416 nan 40.800 nan 0.000 0.955 317 D HN 0.700 nan 8.370 nan 0.000 0.465 318 R N -1.283 119.128 120.500 -0.149 0.000 2.437 318 R HA 0.160 4.503 4.340 0.006 0.000 0.257 318 R C 0.244 176.496 176.300 -0.080 0.000 0.927 318 R CA 0.461 56.445 56.100 -0.192 0.000 1.078 318 R CB 0.737 30.817 30.300 -0.366 0.000 1.161 318 R HN 0.187 nan 8.270 nan 0.000 0.529 319 D N 1.938 122.334 120.400 -0.006 0.000 2.907 319 D HA -0.141 4.503 4.640 0.006 0.000 0.226 319 D C -0.823 175.471 176.300 -0.011 0.000 1.141 319 D CA 1.081 55.090 54.000 0.014 0.000 0.779 319 D CB -0.688 40.117 40.800 0.009 0.000 1.095 319 D HN 0.503 nan 8.370 nan 0.000 0.430 320 E N -1.259 118.923 120.200 -0.031 0.000 2.281 320 E HA 0.730 5.084 4.350 0.006 0.000 0.257 320 E C -0.161 176.362 176.600 -0.127 0.000 0.971 320 E CA -1.198 55.152 56.400 -0.085 0.000 0.839 320 E CB 2.050 31.674 29.700 -0.126 0.000 1.238 320 E HN -0.038 nan 8.360 nan 0.000 0.412 321 V N 1.072 120.839 119.914 -0.246 0.000 2.668 321 V HA 0.351 4.474 4.120 0.006 0.000 0.304 321 V C -0.792 174.941 176.094 -0.602 0.000 1.071 321 V CA -0.816 61.219 62.300 -0.442 0.000 0.894 321 V CB 1.704 33.244 31.823 -0.471 0.000 1.008 321 V HN 0.535 nan 8.190 nan 0.000 0.425 322 R N 3.740 123.819 120.500 -0.702 0.000 2.393 322 R HA 0.722 5.066 4.340 0.006 0.000 0.310 322 R C -1.499 174.491 176.300 -0.516 0.000 0.968 322 R CA -0.329 55.489 56.100 -0.471 0.000 0.867 322 R CB 1.752 31.951 30.300 -0.167 0.000 1.124 322 R HN 0.543 nan 8.270 nan 0.000 0.450 323 F N 2.373 122.260 119.950 -0.105 0.000 2.469 323 F HA 0.483 5.014 4.527 0.007 0.000 0.332 323 F C -0.311 175.550 175.800 0.101 0.000 1.103 323 F CA -0.773 57.225 58.000 -0.004 0.000 0.979 323 F CB 1.154 40.006 39.000 -0.247 0.000 1.137 323 F HN 0.269 nan 8.300 nan 0.000 0.463 324 F N 2.053 122.249 119.950 0.409 0.000 2.495 324 F HA 0.678 5.208 4.527 0.006 0.000 0.327 324 F C -0.297 175.724 175.800 0.369 0.000 1.103 324 F CA -0.995 57.273 58.000 0.448 0.000 0.949 324 F CB 2.111 41.307 39.000 0.326 0.000 1.142 324 F HN 0.204 nan 8.300 nan 0.000 0.457 325 K N 1.173 121.956 120.400 0.639 0.000 2.543 325 K HA 0.640 4.964 4.320 0.006 0.000 0.255 325 K C 0.225 177.093 176.600 0.447 0.000 0.934 325 K CA 0.208 56.760 56.287 0.442 0.000 0.810 325 K CB 1.600 34.258 32.500 0.264 0.000 1.315 325 K HN 0.749 nan 8.250 nan 0.000 0.433 326 G N 4.110 113.105 108.800 0.325 0.000 3.099 326 G HA2 -0.444 3.520 3.960 0.006 0.000 0.331 326 G HA3 -0.444 3.520 3.960 0.006 0.000 0.331 326 G C 0.252 175.329 174.900 0.295 0.000 1.216 326 G CA 1.275 46.553 45.100 0.297 0.000 0.977 326 G HN 1.252 nan 8.290 nan 0.000 0.600 327 N N -0.846 118.001 118.700 0.245 0.000 1.986 327 N HA 0.526 5.270 4.740 0.006 0.000 0.227 327 N C 0.269 175.840 175.510 0.101 0.000 1.387 327 N CA 1.421 54.572 53.050 0.167 0.000 0.810 327 N CB 0.175 38.794 38.487 0.220 0.000 1.140 327 N HN 1.101 nan 8.380 nan 0.000 0.504 328 K N 0.445 120.893 120.400 0.081 0.000 2.185 328 K HA 0.700 5.024 4.320 0.006 0.000 0.240 328 K C -1.466 175.049 176.600 -0.142 0.000 0.983 328 K CA -0.440 55.769 56.287 -0.129 0.000 0.873 328 K CB 0.695 nan 32.500 nan 0.000 1.118 328 K HN 0.436 nan 8.250 nan 0.000 0.441 329 Y N -1.315 118.688 120.300 -0.494 0.000 2.386 329 Y HA 0.663 5.217 4.550 0.006 0.000 0.334 329 Y C -1.003 174.709 175.900 -0.313 0.000 1.002 329 Y CA -2.076 55.763 58.100 -0.435 0.000 1.068 329 Y CB 1.128 39.096 38.460 -0.821 0.000 1.203 329 Y HN 0.620 nan 8.280 nan 0.000 0.443 330 W N 3.996 125.096 121.300 -0.334 0.000 2.376 330 W HA 0.755 5.418 4.660 0.006 0.000 0.322 330 W C -0.372 175.817 176.519 -0.550 0.000 1.160 330 W CA -0.910 56.208 57.345 -0.379 0.000 1.218 330 W CB 2.033 31.364 29.460 -0.216 0.000 1.205 330 W HN 0.919 nan 8.180 nan 0.000 0.559 331 A N 2.011 124.397 122.820 -0.724 0.000 2.356 331 A HA 0.880 5.203 4.320 0.006 0.000 0.323 331 A C -1.119 176.181 177.584 -0.473 0.000 1.119 331 A CA -0.579 50.987 52.037 -0.786 0.000 0.790 331 A CB 1.726 19.811 19.000 -1.526 0.000 1.273 331 A HN 0.390 nan 8.150 nan 0.000 0.452 332 V N -0.171 119.555 119.914 -0.314 0.000 3.012 332 V HA 0.827 4.951 4.120 0.006 0.000 0.307 332 V C -0.135 175.896 176.094 -0.104 0.000 1.166 332 V CA -0.077 62.110 62.300 -0.188 0.000 0.974 332 V CB 1.465 33.123 31.823 -0.274 0.000 1.040 332 V HN 1.456 nan 8.190 nan 0.000 0.428 333 Q N 0.971 120.765 119.800 -0.009 0.000 2.304 333 Q HA 0.730 5.073 4.340 0.006 0.000 0.270 333 Q C 0.618 176.681 176.000 0.106 0.000 1.035 333 Q CA 0.416 56.234 55.803 0.024 0.000 0.781 333 Q CB 1.575 nan 28.738 nan 0.000 1.261 333 Q HN 2.403 nan 8.270 nan 0.000 0.444 334 G N 1.081 109.963 108.800 0.137 0.000 2.620 334 G HA2 -0.325 3.639 3.960 0.006 0.000 0.315 334 G HA3 -0.325 3.639 3.960 0.006 0.000 0.315 334 G C 0.623 175.715 174.900 0.319 0.000 1.179 334 G CA 1.008 46.212 45.100 0.173 0.000 0.971 334 G HN 1.145 nan 8.290 nan 0.000 0.544 335 Q N 0.714 120.670 119.800 0.260 0.000 2.106 335 Q HA 0.359 4.702 4.340 0.006 0.000 0.273 335 Q C -0.360 175.797 176.000 0.262 0.000 0.853 335 Q CA -0.252 55.727 55.803 0.293 0.000 1.118 335 Q CB 0.719 29.511 28.738 0.089 0.000 1.240 335 Q HN 0.385 nan 8.270 nan 0.000 0.445 336 N N 0.107 118.954 118.700 0.245 0.000 2.336 336 N HA 0.215 4.959 4.740 0.006 0.000 0.290 336 N C -1.017 174.558 175.510 0.108 0.000 1.058 336 N CA -0.275 52.862 53.050 0.146 0.000 0.865 336 N CB 2.644 41.172 38.487 0.069 0.000 1.581 336 N HN -0.101 nan 8.380 nan 0.000 0.480 337 V N 3.789 123.753 119.914 0.084 0.000 2.458 337 V HA -0.017 4.106 4.120 0.006 0.000 0.287 337 V C 0.986 177.124 176.094 0.073 0.000 1.009 337 V CA -0.146 62.183 62.300 0.049 0.000 1.091 337 V CB -0.106 31.772 31.823 0.092 0.000 0.960 337 V HN 0.479 nan 8.190 nan 0.000 0.476 338 L N 6.128 127.374 121.223 0.038 0.000 2.503 338 L HA 0.037 4.381 4.340 0.006 0.000 0.287 338 L C 1.081 178.185 176.870 0.390 0.000 1.252 338 L CA 0.466 55.420 54.840 0.191 0.000 0.835 338 L CB -0.094 42.066 42.059 0.167 0.000 1.099 338 L HN 0.850 nan 8.230 nan 0.000 0.516 339 H N 1.325 120.472 119.070 0.129 0.000 3.038 339 H HA 0.210 4.769 4.556 0.006 0.000 0.338 339 H C 1.178 176.523 175.328 0.028 0.000 1.041 339 H CA -0.129 55.960 56.048 0.068 0.000 1.394 339 H CB -0.291 29.485 29.762 0.023 0.000 1.357 339 H HN 0.780 nan 8.280 nan 0.000 0.600 340 G N 2.415 111.139 108.800 -0.127 0.000 3.078 340 G HA2 -0.352 3.611 3.960 0.006 0.000 0.227 340 G HA3 -0.352 3.611 3.960 0.006 0.000 0.227 340 G C 0.127 174.845 174.900 -0.303 0.000 1.306 340 G CA 0.537 45.449 45.100 -0.313 0.000 0.841 340 G HN 0.754 nan 8.290 nan 0.000 0.530 341 Y N 4.074 124.190 120.300 -0.307 0.000 2.757 341 Y HA 0.297 4.851 4.550 0.006 0.000 0.344 341 Y C -0.451 175.254 175.900 -0.324 0.000 1.263 341 Y CA -0.476 57.389 58.100 -0.391 0.000 1.493 341 Y CB -0.223 38.002 38.460 -0.390 0.000 1.342 341 Y HN 0.283 nan 8.280 nan 0.000 0.627 342 P HA 0.069 nan 4.420 nan 0.000 0.273 342 P C -1.180 175.783 177.300 -0.562 0.000 1.258 342 P CA -0.019 62.588 63.100 -0.821 0.000 0.802 342 P CB 0.894 31.803 31.700 -1.318 0.000 1.040 343 K N -2.096 117.971 120.400 -0.554 0.000 2.575 343 K HA 0.468 4.791 4.320 0.006 0.000 0.279 343 K C -0.603 175.904 176.600 -0.155 0.000 0.969 343 K CA -0.652 55.420 56.287 -0.358 0.000 0.868 343 K CB 1.022 33.264 32.500 -0.429 0.000 1.457 343 K HN 0.534 nan 8.250 nan 0.000 0.426 344 D N 1.367 121.728 120.400 -0.065 0.000 2.372 344 D HA 0.218 4.861 4.640 0.006 0.000 0.243 344 D C 1.305 177.622 176.300 0.029 0.000 1.121 344 D CA -0.267 53.759 54.000 0.044 0.000 0.898 344 D CB 0.101 nan 40.800 nan 0.000 1.202 344 D HN 0.571 nan 8.370 nan 0.000 0.428 345 I N -2.689 117.816 120.570 -0.108 0.000 2.286 345 I HA -0.094 4.080 4.170 0.006 0.000 0.245 345 I C 2.025 177.965 176.117 -0.294 0.000 1.104 345 I CA 0.857 62.026 61.300 -0.217 0.000 1.397 345 I CB -0.548 37.236 38.000 -0.359 0.000 1.072 345 I HN 0.592 nan 8.210 nan 0.000 0.417 346 Y N 2.920 123.185 120.300 -0.059 0.000 2.114 346 Y HA -0.208 4.345 4.550 0.006 0.000 0.284 346 Y C 3.189 179.041 175.900 -0.081 0.000 1.143 346 Y CA 1.694 59.745 58.100 -0.081 0.000 1.135 346 Y CB -1.235 37.187 38.460 -0.063 0.000 0.980 346 Y HN 0.294 nan 8.280 nan 0.000 0.499 347 S N -1.438 114.327 115.700 0.108 0.000 2.461 347 S HA -0.079 4.395 4.470 0.006 0.000 0.228 347 S C 1.818 176.371 174.600 -0.080 0.000 1.005 347 S CA 0.974 59.180 58.200 0.010 0.000 0.942 347 S CB -0.414 62.785 63.200 -0.001 0.000 0.776 347 S HN 0.311 nan 8.310 nan 0.000 0.514 348 S N 0.474 116.076 115.700 -0.163 0.000 2.441 348 S HA 0.362 4.835 4.470 0.006 0.000 0.224 348 S C 0.839 175.042 174.600 -0.661 0.000 1.043 348 S CA 0.348 58.322 58.200 -0.377 0.000 0.948 348 S CB -0.207 62.767 63.200 -0.376 0.000 0.810 348 S HN 0.558 nan 8.310 nan 0.000 0.504 349 F N 0.625 120.372 119.950 -0.338 0.000 2.752 349 F HA 0.399 4.929 4.527 0.006 0.000 0.310 349 F C 1.339 176.969 175.800 -0.283 0.000 1.097 349 F CA 0.043 57.711 58.000 -0.553 0.000 1.238 349 F CB 0.222 38.651 39.000 -0.951 0.000 1.061 349 F HN 0.218 nan 8.300 nan 0.000 0.591 350 G N 1.146 109.917 108.800 -0.048 0.000 2.623 350 G HA2 0.071 4.035 3.960 0.006 0.000 0.281 350 G HA3 0.071 4.035 3.960 0.006 0.000 0.281 350 G C -0.733 174.112 174.900 -0.092 0.000 1.087 350 G CA -0.080 45.019 45.100 -0.002 0.000 1.244 350 G HN 0.645 nan 8.290 nan 0.000 0.544 351 F N 1.276 121.129 119.950 -0.162 0.000 2.529 351 F HA 0.894 5.425 4.527 0.006 0.000 0.320 351 F C -1.986 173.772 175.800 -0.070 0.000 1.118 351 F CA -2.447 55.342 58.000 -0.352 0.000 0.915 351 F CB 1.650 nan 39.000 nan 0.000 1.161 351 F HN 0.221 nan 8.300 nan 0.000 0.445 352 P HA 0.054 nan 4.420 nan 0.000 0.260 352 P C 0.584 177.999 177.300 0.192 0.000 1.172 352 P CA 0.244 63.416 63.100 0.120 0.000 0.760 352 P CB 0.449 32.269 31.700 0.200 0.000 0.773 353 R N 1.657 122.255 120.500 0.164 0.000 2.417 353 R HA -0.115 4.228 4.340 0.006 0.000 0.220 353 R C 1.496 177.867 176.300 0.119 0.000 1.128 353 R CA 1.495 57.633 56.100 0.064 0.000 1.048 353 R CB -0.810 29.357 30.300 -0.220 0.000 0.835 353 R HN 0.624 nan 8.270 nan 0.000 0.483 354 T N -2.007 112.624 114.554 0.129 0.000 2.896 354 T HA 0.011 4.364 4.350 0.006 0.000 0.263 354 T C 1.109 175.872 174.700 0.105 0.000 1.050 354 T CA 0.124 62.287 62.100 0.105 0.000 1.140 354 T CB -0.103 68.836 68.868 0.118 0.000 0.877 354 T HN -0.101 nan 8.240 nan 0.000 0.457 355 V N 2.706 122.685 119.914 0.109 0.000 2.425 355 V HA 0.439 4.563 4.120 0.006 0.000 0.276 355 V C 1.865 177.986 176.094 0.045 0.000 1.017 355 V CA 0.234 62.556 62.300 0.036 0.000 1.062 355 V CB -0.381 31.391 31.823 -0.084 0.000 0.997 355 V HN 0.644 nan 8.190 nan 0.000 0.476 356 K N 4.478 124.858 120.400 -0.034 0.000 2.001 356 K HA -0.044 4.280 4.320 0.006 0.000 0.208 356 K C 0.984 177.606 176.600 0.035 0.000 1.048 356 K CA 2.137 58.411 56.287 -0.021 0.000 0.932 356 K CB -0.405 32.017 32.500 -0.129 0.000 0.715 356 K HN 1.086 nan 8.250 nan 0.000 0.437 357 H N -3.110 116.020 119.070 0.100 0.000 4.010 357 H HA 0.772 5.332 4.556 0.006 0.000 0.378 357 H C -0.645 174.725 175.328 0.071 0.000 1.639 357 H CA -1.340 54.771 56.048 0.105 0.000 1.137 357 H CB 0.784 30.631 29.762 0.141 0.000 1.373 357 H HN 0.115 nan 8.280 nan 0.000 0.737 358 I N 0.003 120.850 120.570 0.462 0.000 2.802 358 I HA 0.191 4.365 4.170 0.006 0.000 0.298 358 I C -0.519 175.720 176.117 0.203 0.000 1.176 358 I CA -0.685 60.771 61.300 0.261 0.000 1.025 358 I CB 2.584 40.608 38.000 0.040 0.000 1.243 358 I HN 0.568 nan 8.210 nan 0.000 0.424 359 D N 2.920 123.445 120.400 0.209 0.000 2.323 359 D HA 0.368 5.012 4.640 0.006 0.000 0.218 359 D C 0.246 176.630 176.300 0.139 0.000 0.973 359 D CA 0.660 54.759 54.000 0.165 0.000 0.890 359 D CB 0.698 41.623 40.800 0.209 0.000 1.011 359 D HN 0.571 nan 8.370 nan 0.000 0.499 360 A N -0.516 122.392 122.820 0.147 0.000 2.583 360 A HA 0.754 5.077 4.320 0.006 0.000 0.292 360 A C -1.779 175.836 177.584 0.053 0.000 1.045 360 A CA -0.188 51.900 52.037 0.085 0.000 0.672 360 A CB 1.108 20.130 19.000 0.037 0.000 1.283 360 A HN 0.161 nan 8.150 nan 0.000 0.419 361 A N 0.849 123.601 122.820 -0.114 0.000 2.574 361 A HA 0.834 5.157 4.320 0.006 0.000 0.297 361 A C -1.122 176.227 177.584 -0.392 0.000 1.062 361 A CA -0.327 51.458 52.037 -0.421 0.000 0.686 361 A CB 1.339 19.808 19.000 -0.884 0.000 1.285 361 A HN 2.357 nan 8.150 nan 0.000 0.403 362 L N -0.712 120.196 121.223 -0.525 0.000 2.403 362 L HA 1.014 5.358 4.340 0.006 0.000 0.253 362 L C -0.654 175.916 176.870 -0.500 0.000 1.045 362 L CA -0.471 54.108 54.840 -0.435 0.000 0.845 362 L CB 1.013 42.773 42.059 -0.498 0.000 1.447 362 L HN 1.230 nan 8.230 nan 0.000 0.411 363 S N -1.144 114.362 115.700 -0.324 0.000 2.571 363 S HA 0.539 5.012 4.470 0.006 0.000 0.284 363 S C -0.682 173.837 174.600 -0.134 0.000 1.128 363 S CA -0.768 57.288 58.200 -0.240 0.000 0.970 363 S CB 1.760 64.846 63.200 -0.190 0.000 1.039 363 S HN 0.665 nan 8.310 nan 0.000 0.485 364 E N 1.900 122.083 120.200 -0.029 0.000 2.366 364 E HA 0.239 4.593 4.350 0.006 0.000 0.266 364 E C 1.790 178.410 176.600 0.033 0.000 1.015 364 E CA 0.385 56.820 56.400 0.057 0.000 0.906 364 E CB 0.457 30.269 29.700 0.187 0.000 0.979 364 E HN 0.881 nan 8.360 nan 0.000 0.443 365 E N 4.555 124.785 120.200 0.050 0.000 2.246 365 E HA -0.302 4.052 4.350 0.006 0.000 0.232 365 E C 0.763 177.396 176.600 0.054 0.000 1.087 365 E CA 2.407 58.838 56.400 0.052 0.000 0.964 365 E CB -0.802 nan 29.700 nan 0.000 0.827 365 E HN 0.780 nan 8.360 nan 0.000 0.476 366 N N -1.852 116.876 118.700 0.046 0.000 2.732 366 N HA 0.156 4.900 4.740 0.006 0.000 0.230 366 N C 0.108 175.613 175.510 -0.008 0.000 1.487 366 N CA 0.712 53.783 53.050 0.035 0.000 0.765 366 N CB 0.604 39.117 38.487 0.044 0.000 1.384 366 N HN 0.504 nan 8.380 nan 0.000 0.530 367 T N -4.683 109.856 114.554 -0.025 0.000 3.029 367 T HA 0.323 4.677 4.350 0.006 0.000 0.256 367 T C 1.279 175.905 174.700 -0.123 0.000 0.914 367 T CA 1.060 63.132 62.100 -0.047 0.000 0.880 367 T CB 0.082 68.975 68.868 0.041 0.000 1.246 367 T HN 0.705 nan 8.240 nan 0.000 0.523 368 G N 1.290 110.032 108.800 -0.097 0.000 2.199 368 G HA2 0.042 4.006 3.960 0.006 0.000 0.254 368 G HA3 0.042 4.006 3.960 0.006 0.000 0.254 368 G C 0.250 175.147 174.900 -0.006 0.000 0.982 368 G CA 0.579 45.652 45.100 -0.045 0.000 0.632 368 G HN 1.168 nan 8.290 nan 0.000 0.529 369 K N 0.523 120.895 120.400 -0.046 0.000 2.201 369 K HA 0.774 5.098 4.320 0.006 0.000 0.278 369 K C 0.027 176.506 176.600 -0.201 0.000 1.027 369 K CA 0.528 56.732 56.287 -0.138 0.000 0.909 369 K CB 1.084 33.503 32.500 -0.136 0.000 1.062 369 K HN 0.569 nan 8.250 nan 0.000 0.465 370 T N 2.579 116.956 114.554 -0.294 0.000 2.809 370 T HA 0.492 4.846 4.350 0.006 0.000 0.284 370 T C -1.183 173.209 174.700 -0.514 0.000 0.992 370 T CA -0.191 61.684 62.100 -0.376 0.000 0.957 370 T CB 0.103 68.776 68.868 -0.325 0.000 0.942 370 T HN 0.427 nan 8.240 nan 0.000 0.439 371 Y N 2.489 122.517 120.300 -0.453 0.000 2.326 371 Y HA 0.581 5.135 4.550 0.006 0.000 0.337 371 Y C -0.184 175.299 175.900 -0.695 0.000 1.023 371 Y CA -1.314 56.552 58.100 -0.389 0.000 1.143 371 Y CB 0.522 38.835 38.460 -0.245 0.000 1.183 371 Y HN 0.540 nan 8.280 nan 0.000 0.485 372 F N 3.129 122.854 119.950 -0.375 0.000 2.480 372 F HA 0.591 5.121 4.527 0.006 0.000 0.329 372 F C -0.800 174.793 175.800 -0.345 0.000 1.091 372 F CA -0.991 56.793 58.000 -0.359 0.000 0.972 372 F CB 1.126 39.840 39.000 -0.478 0.000 1.150 372 F HN 0.242 nan 8.300 nan 0.000 0.467 373 F N 2.145 122.189 119.950 0.157 0.000 2.493 373 F HA 0.691 5.222 4.527 0.006 0.000 0.329 373 F C -0.634 175.289 175.800 0.206 0.000 1.126 373 F CA -1.037 57.094 58.000 0.219 0.000 0.937 373 F CB 1.747 40.819 39.000 0.120 0.000 1.146 373 F HN 0.016 nan 8.300 nan 0.000 0.442 374 V N 2.684 122.845 119.914 0.412 0.000 2.789 374 V HA 0.803 4.927 4.120 0.006 0.000 0.311 374 V C 0.516 176.801 176.094 0.317 0.000 1.073 374 V CA -0.586 61.913 62.300 0.332 0.000 0.921 374 V CB 1.160 33.157 31.823 0.289 0.000 1.009 374 V HN 1.131 nan 8.190 nan 0.000 0.426 375 A N 4.366 127.349 122.820 0.272 0.000 5.324 375 A HA -0.312 4.012 4.320 0.006 0.000 0.337 375 A C 1.076 178.802 177.584 0.237 0.000 1.730 375 A CA 2.366 54.542 52.037 0.233 0.000 0.711 375 A CB -1.518 nan 19.000 nan 0.000 1.434 375 A HN 1.834 nan 8.150 nan 0.000 0.400 376 N N -0.055 118.784 118.700 0.232 0.000 2.187 376 N HA 0.490 5.233 4.740 0.006 0.000 0.212 376 N C 0.029 175.688 175.510 0.248 0.000 1.152 376 N CA 1.422 54.617 53.050 0.240 0.000 0.872 376 N CB -0.018 38.603 38.487 0.224 0.000 1.025 376 N HN 1.150 nan 8.380 nan 0.000 0.514 377 K N 0.137 120.693 120.400 0.261 0.000 2.295 377 K HA 0.687 5.011 4.320 0.006 0.000 0.239 377 K C -1.242 175.568 176.600 0.350 0.000 0.991 377 K CA -0.672 55.751 56.287 0.227 0.000 0.845 377 K CB 1.044 nan 32.500 nan 0.000 1.197 377 K HN 0.421 nan 8.250 nan 0.000 0.441 378 Y N -2.299 118.045 120.300 0.072 0.000 2.615 378 Y HA 0.861 5.415 4.550 0.006 0.000 0.341 378 Y C -1.863 174.040 175.900 0.006 0.000 1.089 378 Y CA -1.771 56.368 58.100 0.064 0.000 1.049 378 Y CB 1.454 39.862 38.460 -0.087 0.000 1.296 378 Y HN 0.618 nan 8.280 nan 0.000 0.470 379 W N 1.579 122.777 121.300 -0.171 0.000 3.033 379 W HA 0.736 5.399 4.660 0.006 0.000 0.336 379 W C -0.914 175.364 176.519 -0.402 0.000 1.173 379 W CA -1.137 56.025 57.345 -0.304 0.000 1.185 379 W CB 1.924 31.277 29.460 -0.178 0.000 1.425 379 W HN 0.745 nan 8.180 nan 0.000 0.536 380 R N 1.578 121.730 120.500 -0.579 0.000 2.670 380 R HA 0.641 4.984 4.340 0.006 0.000 0.289 380 R C -1.883 174.278 176.300 -0.232 0.000 0.965 380 R CA -0.781 54.910 56.100 -0.683 0.000 0.899 380 R CB 1.907 31.384 30.300 -1.373 0.000 1.173 380 R HN 0.628 nan 8.270 nan 0.000 0.456 381 Y N 2.354 122.517 120.300 -0.228 0.000 2.442 381 Y HA 0.310 4.864 4.550 0.007 0.000 0.344 381 Y C -1.418 174.475 175.900 -0.012 0.000 0.976 381 Y CA -0.984 57.079 58.100 -0.062 0.000 1.040 381 Y CB 1.901 40.343 38.460 -0.030 0.000 1.228 381 Y HN 0.600 nan 8.280 nan 0.000 0.451 382 D N 4.373 124.424 120.400 -0.582 0.000 2.274 382 D HA 0.217 4.861 4.640 0.006 0.000 0.239 382 D C 0.727 176.706 176.300 -0.536 0.000 1.104 382 D CA 0.761 54.537 54.000 -0.374 0.000 0.840 382 D CB 1.941 42.630 40.800 -0.186 0.000 1.100 382 D HN 1.021 nan 8.370 nan 0.000 0.477 383 E N 3.345 123.550 120.200 0.009 0.000 2.047 383 E HA -0.202 4.151 4.350 0.006 0.000 0.191 383 E C 1.089 177.837 176.600 0.247 0.000 0.987 383 E CA 1.056 57.661 56.400 0.342 0.000 0.799 383 E CB -0.780 nan 29.700 nan 0.000 0.752 383 E HN 0.657 nan 8.360 nan 0.000 0.449 384 Y N 0.245 120.616 120.300 0.118 0.000 2.506 384 Y HA 0.387 4.940 4.550 0.005 0.000 0.335 384 Y C 1.893 177.807 175.900 0.022 0.000 1.218 384 Y CA 1.041 59.196 58.100 0.092 0.000 1.260 384 Y CB -0.595 37.918 38.460 0.089 0.000 1.085 384 Y HN 0.372 nan 8.280 nan 0.000 0.495 385 K N -1.672 118.776 120.400 0.080 0.000 2.617 385 K HA 0.500 4.824 4.320 0.006 0.000 0.184 385 K C 1.009 177.594 176.600 -0.026 0.000 1.295 385 K CA 0.147 56.447 56.287 0.020 0.000 1.112 385 K CB -1.146 31.353 32.500 -0.002 0.000 1.069 385 K HN 0.166 nan 8.250 nan 0.000 0.570 386 R N 0.631 121.124 120.500 -0.013 0.000 3.211 386 R HA -0.039 4.305 4.340 0.006 0.000 0.240 386 R C 0.385 176.765 176.300 0.132 0.000 0.915 386 R CA 1.984 58.161 56.100 0.129 0.000 0.621 386 R CB -3.199 27.188 30.300 0.145 0.000 1.008 386 R HN 2.275 nan 8.270 nan 0.000 0.471 387 S N -1.618 113.978 115.700 -0.173 0.000 2.552 387 S HA 0.784 5.258 4.470 0.006 0.000 0.272 387 S C 0.169 174.711 174.600 -0.095 0.000 1.150 387 S CA -0.723 57.492 58.200 0.026 0.000 0.849 387 S CB 1.229 64.454 63.200 0.042 0.000 1.113 387 S HN 0.379 nan 8.310 nan 0.000 0.458 388 M N 1.992 121.696 119.600 0.174 0.000 1.654 388 M HA 0.381 4.864 4.480 0.006 0.000 0.107 388 M C -0.110 176.249 176.300 0.098 0.000 1.086 388 M CA 0.622 56.022 55.300 0.168 0.000 0.505 388 M CB -0.707 32.039 32.600 0.244 0.000 0.792 388 M HN 0.786 nan 8.290 nan 0.000 0.272 389 D N -1.044 119.469 120.400 0.188 0.000 2.547 389 D HA 0.429 5.073 4.640 0.006 0.000 0.231 389 D C -2.425 173.993 176.300 0.196 0.000 1.099 389 D CA -1.167 52.959 54.000 0.210 0.000 0.901 389 D CB 0.836 41.840 40.800 0.341 0.000 1.478 389 D HN 0.130 nan 8.370 nan 0.000 0.471 390 P HA 0.095 nan 4.420 nan 0.000 0.257 390 P C 0.220 177.478 177.300 -0.070 0.000 1.153 390 P CA 0.625 63.727 63.100 0.004 0.000 0.762 390 P CB -0.053 31.629 31.700 -0.030 0.000 0.743 391 G N 3.153 111.921 108.800 -0.054 0.000 2.432 391 G HA2 -0.272 3.692 3.960 0.006 0.000 0.215 391 G HA3 -0.272 3.692 3.960 0.006 0.000 0.215 391 G C -0.012 174.735 174.900 -0.254 0.000 0.217 391 G CA -0.147 44.877 45.100 -0.127 0.000 1.074 391 G HN 0.550 nan 8.290 nan 0.000 0.486 392 Y N 1.908 122.065 120.300 -0.240 0.000 2.500 392 Y HA 0.292 4.845 4.550 0.006 0.000 0.246 392 Y C -1.558 173.880 175.900 -0.771 0.000 1.146 392 Y CA -1.324 56.546 58.100 -0.383 0.000 1.230 392 Y CB 1.085 39.419 38.460 -0.209 0.000 1.214 392 Y HN 0.409 nan 8.280 nan 0.000 0.526 393 P HA 0.035 nan 4.420 nan 0.000 0.231 393 P C -0.299 176.600 177.300 -0.668 0.000 1.756 393 P CA 0.492 62.857 63.100 -1.225 0.000 0.990 393 P CB -0.243 30.825 31.700 -1.054 0.000 1.973 394 K N 0.693 120.723 120.400 -0.616 0.000 2.179 394 K HA 0.448 4.772 4.320 0.006 0.000 0.238 394 K C 0.533 177.062 176.600 -0.118 0.000 1.033 394 K CA -0.762 55.296 56.287 -0.382 0.000 0.926 394 K CB 0.422 32.681 32.500 -0.403 0.000 1.151 394 K HN 0.094 nan 8.250 nan 0.000 0.492 395 M N 1.412 121.061 119.600 0.082 0.000 2.314 395 M HA 0.223 4.707 4.480 0.006 0.000 0.342 395 M C 1.235 177.816 176.300 0.469 0.000 1.171 395 M CA 0.010 55.450 55.300 0.234 0.000 1.098 395 M CB 0.873 33.567 32.600 0.157 0.000 1.559 395 M HN 0.586 nan 8.290 nan 0.000 0.459 396 I N 1.627 122.446 120.570 0.415 0.000 2.260 396 I HA -0.122 4.052 4.170 0.006 0.000 0.237 396 I C 2.170 178.447 176.117 0.266 0.000 1.075 396 I CA 1.050 62.598 61.300 0.415 0.000 1.376 396 I CB -0.396 37.783 38.000 0.298 0.000 1.107 396 I HN 0.839 nan 8.210 nan 0.000 0.420 397 A N -0.072 122.856 122.820 0.180 0.000 2.093 397 A HA -0.300 4.024 4.320 0.006 0.000 0.222 397 A C 2.250 179.883 177.584 0.082 0.000 1.162 397 A CA 1.919 54.015 52.037 0.099 0.000 0.655 397 A CB -1.028 18.029 19.000 0.096 0.000 0.805 397 A HN 0.540 nan 8.150 nan 0.000 0.461 398 H N -0.541 118.563 119.070 0.057 0.000 2.370 398 H HA -0.022 4.537 4.556 0.006 0.000 0.304 398 H C 0.646 175.957 175.328 -0.027 0.000 1.055 398 H CA 1.541 57.601 56.048 0.020 0.000 1.373 398 H CB 0.162 29.943 29.762 0.031 0.000 1.423 398 H HN 0.421 nan 8.280 nan 0.000 0.533 399 D N -0.608 119.866 120.400 0.123 0.000 2.350 399 D HA 0.032 4.676 4.640 0.006 0.000 0.213 399 D C -0.333 175.598 176.300 -0.614 0.000 1.031 399 D CA 0.254 54.133 54.000 -0.202 0.000 0.861 399 D CB 0.087 40.718 40.800 -0.281 0.000 0.926 399 D HN 0.175 nan 8.370 nan 0.000 0.520 400 F N 0.619 120.496 119.950 -0.121 0.000 2.523 400 F HA 0.324 4.854 4.527 0.006 0.000 0.322 400 F C -2.389 173.324 175.800 -0.145 0.000 1.361 400 F CA -2.482 55.330 58.000 -0.314 0.000 1.151 400 F CB 1.087 39.656 39.000 -0.718 0.000 1.391 400 F HN -0.335 nan 8.300 nan 0.000 0.566 401 P HA 0.233 nan 4.420 nan 0.000 0.263 401 P C 0.977 178.283 177.300 0.010 0.000 1.195 401 P CA 1.127 64.241 63.100 0.023 0.000 0.762 401 P CB 0.858 32.557 31.700 -0.002 0.000 0.799 402 G N 3.563 112.306 108.800 -0.095 0.000 2.376 402 G HA2 -0.276 3.687 3.960 0.006 0.000 0.208 402 G HA3 -0.276 3.687 3.960 0.006 0.000 0.208 402 G C 0.803 175.403 174.900 -0.500 0.000 1.032 402 G CA 0.228 45.224 45.100 -0.174 0.000 0.641 402 G HN 0.592 nan 8.290 nan 0.000 0.503 403 I N 0.239 120.410 120.570 -0.664 0.000 3.291 403 I HA 0.482 4.656 4.170 0.006 0.000 0.279 403 I C 1.367 177.038 176.117 -0.743 0.000 1.294 403 I CA 1.224 61.789 61.300 -1.225 0.000 1.428 403 I CB -0.282 37.100 38.000 -1.029 0.000 1.070 403 I HN 1.661 nan 8.210 nan 0.000 0.478 404 G N 2.695 111.255 108.800 -0.400 0.000 2.482 404 G HA2 -0.239 3.725 3.960 0.006 0.000 0.214 404 G HA3 -0.239 3.725 3.960 0.006 0.000 0.214 404 G C 0.171 174.987 174.900 -0.140 0.000 1.271 404 G CA 0.084 45.059 45.100 -0.208 0.000 0.944 404 G HN 0.763 nan 8.290 nan 0.000 0.568 405 H N 0.218 119.198 119.070 -0.150 0.000 2.549 405 H HA 0.640 5.200 4.556 0.006 0.000 0.253 405 H C 0.113 175.381 175.328 -0.100 0.000 1.170 405 H CA 0.399 56.396 56.048 -0.085 0.000 0.943 405 H CB 0.512 30.265 29.762 -0.015 0.000 1.849 405 H HN 0.705 nan 8.280 nan 0.000 0.603 406 K N 1.227 121.404 120.400 -0.373 0.000 2.579 406 K HA 0.305 4.628 4.320 0.006 0.000 0.257 406 K C -1.989 174.396 176.600 -0.358 0.000 0.950 406 K CA -0.467 55.638 56.287 -0.303 0.000 0.862 406 K CB 2.780 35.069 32.500 -0.351 0.000 1.317 406 K HN 0.042 nan 8.250 nan 0.000 0.436 407 V N 3.497 123.327 119.914 -0.140 0.000 2.435 407 V HA 0.189 4.313 4.120 0.006 0.000 0.290 407 V C 0.199 176.342 176.094 0.081 0.000 1.030 407 V CA -0.431 61.823 62.300 -0.077 0.000 0.881 407 V CB 1.566 33.214 31.823 -0.292 0.000 0.983 407 V HN 0.841 nan 8.190 nan 0.000 0.445 408 D N 2.180 122.704 120.400 0.208 0.000 2.262 408 D HA 0.453 5.097 4.640 0.006 0.000 0.212 408 D C 0.541 176.983 176.300 0.236 0.000 0.964 408 D CA 1.460 55.613 54.000 0.256 0.000 0.875 408 D CB 0.658 41.664 40.800 0.343 0.000 0.996 408 D HN 0.807 nan 8.370 nan 0.000 0.497 409 A N -0.966 122.010 122.820 0.261 0.000 2.566 409 A HA 0.634 4.958 4.320 0.006 0.000 0.290 409 A C -1.850 175.845 177.584 0.184 0.000 1.071 409 A CA -0.485 51.663 52.037 0.184 0.000 0.658 409 A CB 1.402 20.500 19.000 0.164 0.000 1.285 409 A HN 0.073 nan 8.150 nan 0.000 0.427 410 V N 0.638 120.576 119.914 0.039 0.000 3.108 410 V HA 0.786 4.910 4.120 0.006 0.000 0.287 410 V C -2.077 173.966 176.094 -0.086 0.000 1.436 410 V CA -0.355 61.872 62.300 -0.123 0.000 1.001 410 V CB 1.963 33.418 31.823 -0.613 0.000 1.141 410 V HN 2.057 nan 8.190 nan 0.000 0.443 411 F N 3.793 123.622 119.950 -0.201 0.000 2.662 411 F HA 0.828 5.359 4.527 0.006 0.000 0.312 411 F C -1.051 174.674 175.800 -0.124 0.000 1.113 411 F CA -1.111 56.761 58.000 -0.214 0.000 0.951 411 F CB 2.009 40.853 39.000 -0.260 0.000 1.344 411 F HN 0.669 nan 8.300 nan 0.000 0.462 412 M N 2.866 122.496 119.600 0.051 0.000 2.436 412 M HA 0.617 5.101 4.480 0.006 0.000 0.331 412 M C -1.660 174.821 176.300 0.301 0.000 1.135 412 M CA -0.653 54.675 55.300 0.047 0.000 0.987 412 M CB 1.907 34.453 32.600 -0.089 0.000 1.687 412 M HN 0.799 nan 8.290 nan 0.000 0.445 413 K N 2.278 122.907 120.400 0.381 0.000 2.550 413 K HA 0.255 4.579 4.320 0.006 0.000 0.252 413 K C -1.222 175.612 176.600 0.390 0.000 0.943 413 K CA -0.152 56.373 56.287 0.398 0.000 0.806 413 K CB 1.205 34.000 32.500 0.492 0.000 1.289 413 K HN 0.773 nan 8.250 nan 0.000 0.435 414 D N 3.394 123.939 120.400 0.241 0.000 2.702 414 D HA -0.240 4.404 4.640 0.006 0.000 0.233 414 D C 0.622 176.893 176.300 -0.049 0.000 1.164 414 D CA 1.975 56.067 54.000 0.153 0.000 0.638 414 D CB -1.027 39.930 40.800 0.261 0.000 1.041 414 D HN 1.067 nan 8.370 nan 0.000 0.422 415 G N -1.380 107.394 108.800 -0.044 0.000 2.176 415 G HA2 -0.329 3.635 3.960 0.006 0.000 0.253 415 G HA3 -0.329 3.635 3.960 0.006 0.000 0.253 415 G C 0.109 174.839 174.900 -0.283 0.000 0.979 415 G CA 0.287 45.261 45.100 -0.209 0.000 0.641 415 G HN 0.383 nan 8.290 nan 0.000 0.530 416 F N 0.403 120.443 119.950 0.151 0.000 2.458 416 F HA 0.727 5.258 4.527 0.007 0.000 0.330 416 F C 0.621 176.480 175.800 0.098 0.000 1.082 416 F CA -1.502 56.510 58.000 0.020 0.000 0.995 416 F CB 1.072 39.954 39.000 -0.197 0.000 1.170 416 F HN -0.017 nan 8.300 nan 0.000 0.478 417 F N 1.771 121.667 119.950 -0.090 0.000 2.404 417 F HA 0.332 4.862 4.527 0.006 0.000 0.345 417 F C -0.683 174.759 175.800 -0.596 0.000 1.110 417 F CA -0.831 56.959 58.000 -0.349 0.000 1.130 417 F CB 0.878 39.643 39.000 -0.392 0.000 1.129 417 F HN 0.309 nan 8.300 nan 0.000 0.500 418 Y N 3.050 123.082 120.300 -0.446 0.000 2.402 418 Y HA 0.310 4.864 4.550 0.006 0.000 0.332 418 Y C -0.580 175.107 175.900 -0.354 0.000 0.960 418 Y CA -0.786 57.071 58.100 -0.404 0.000 1.228 418 Y CB 0.589 38.624 38.460 -0.708 0.000 1.120 418 Y HN 0.358 nan 8.280 nan 0.000 0.491 419 F N 3.464 123.409 119.950 -0.008 0.000 2.394 419 F HA 0.483 5.014 4.527 0.006 0.000 0.340 419 F C -0.561 175.236 175.800 -0.006 0.000 1.105 419 F CA -0.648 57.369 58.000 0.028 0.000 1.124 419 F CB 0.607 39.583 39.000 -0.040 0.000 1.145 419 F HN 0.220 nan 8.300 nan 0.000 0.505 420 F N 1.897 122.057 119.950 0.350 0.000 2.529 420 F HA 0.370 4.901 4.527 0.006 0.000 0.320 420 F C -0.257 175.751 175.800 0.347 0.000 1.118 420 F CA -0.931 57.275 58.000 0.344 0.000 0.915 420 F CB 1.522 40.768 39.000 0.410 0.000 1.161 420 F HN 0.424 nan 8.300 nan 0.000 0.445 421 H N 2.193 121.447 119.070 0.308 0.000 3.181 421 H HA 0.462 5.021 4.556 0.006 0.000 0.331 421 H C 0.365 175.779 175.328 0.143 0.000 0.988 421 H CA -0.007 56.167 56.048 0.210 0.000 1.449 421 H CB 1.087 30.968 29.762 0.199 0.000 1.749 421 H HN 0.851 nan 8.280 nan 0.000 0.501 422 G N 2.861 111.664 108.800 0.006 0.000 2.566 422 G HA2 -0.416 3.548 3.960 0.006 0.000 0.280 422 G HA3 -0.416 3.548 3.960 0.006 0.000 0.280 422 G C 1.081 175.952 174.900 -0.049 0.000 1.225 422 G CA 0.641 45.672 45.100 -0.114 0.000 0.966 422 G HN 0.882 nan 8.290 nan 0.000 0.560 423 T N -1.274 113.220 114.554 -0.100 0.000 3.194 423 T HA 0.560 4.914 4.350 0.006 0.000 0.251 423 T C 1.174 175.818 174.700 -0.094 0.000 1.132 423 T CA 1.843 63.893 62.100 -0.083 0.000 1.028 423 T CB -0.338 68.473 68.868 -0.095 0.000 0.976 423 T HN 1.632 nan 8.240 nan 0.000 0.535 424 R N 0.776 121.199 120.500 -0.128 0.000 2.457 424 R HA 0.735 5.078 4.340 0.006 0.000 0.284 424 R C -0.346 175.731 176.300 -0.372 0.000 1.024 424 R CA -0.909 55.023 56.100 -0.279 0.000 1.025 424 R CB 0.093 30.206 30.300 -0.310 0.000 1.063 424 R HN 0.634 nan 8.270 nan 0.000 0.493 425 Q N 1.669 121.106 119.800 -0.603 0.000 2.275 425 Q HA 0.419 4.763 4.340 0.006 0.000 0.266 425 Q C -1.770 173.882 176.000 -0.581 0.000 1.002 425 Q CA -0.591 54.817 55.803 -0.659 0.000 0.761 425 Q CB 1.519 29.866 28.738 -0.652 0.000 1.255 425 Q HN 0.737 nan 8.270 nan 0.000 0.446 426 Y N 2.018 122.255 120.300 -0.105 0.000 2.331 426 Y HA 0.317 4.871 4.550 0.006 0.000 0.338 426 Y C 0.025 175.931 175.900 0.010 0.000 0.992 426 Y CA -0.824 57.268 58.100 -0.014 0.000 1.121 426 Y CB 1.278 39.767 38.460 0.049 0.000 1.184 426 Y HN 0.387 nan 8.280 nan 0.000 0.469 427 K N 4.937 125.366 120.400 0.048 0.000 2.263 427 K HA 0.262 4.586 4.320 0.006 0.000 0.282 427 K C -1.518 175.048 176.600 -0.057 0.000 1.089 427 K CA -0.281 55.892 56.287 -0.189 0.000 0.907 427 K CB 0.151 32.476 32.500 -0.292 0.000 1.148 427 K HN 0.635 nan 8.250 nan 0.000 0.470 428 F N 3.400 123.301 119.950 -0.081 0.000 2.404 428 F HA 0.237 4.768 4.527 0.006 0.000 0.339 428 F C -0.196 175.597 175.800 -0.012 0.000 1.105 428 F CA -0.722 57.290 58.000 0.019 0.000 1.087 428 F CB 1.179 40.324 39.000 0.242 0.000 1.143 428 F HN 0.491 nan 8.300 nan 0.000 0.491 429 D N 8.144 128.280 120.400 -0.441 0.000 2.373 429 D HA 0.272 4.915 4.640 0.006 0.000 0.227 429 D C -1.774 174.307 176.300 -0.366 0.000 1.091 429 D CA -2.632 51.269 54.000 -0.165 0.000 0.840 429 D CB 1.854 42.610 40.800 -0.073 0.000 1.060 429 D HN 0.231 nan 8.370 nan 0.000 0.502 430 P HA -0.201 nan 4.420 nan 0.000 0.215 430 P C 1.040 178.277 177.300 -0.106 0.000 1.157 430 P CA 1.236 64.224 63.100 -0.186 0.000 0.868 430 P CB 0.671 32.126 31.700 -0.408 0.000 0.788 431 K N -0.139 120.190 120.400 -0.119 0.000 1.991 431 K HA -0.109 4.215 4.320 0.006 0.000 0.212 431 K C 2.140 178.682 176.600 -0.096 0.000 1.049 431 K CA 2.414 58.651 56.287 -0.084 0.000 0.932 431 K CB -0.953 31.500 32.500 -0.078 0.000 0.717 431 K HN 0.299 nan 8.250 nan 0.000 0.441 432 T N -1.056 113.413 114.554 -0.141 0.000 3.144 432 T HA 0.128 4.482 4.350 0.006 0.000 0.249 432 T C 0.142 174.703 174.700 -0.233 0.000 1.089 432 T CA -0.255 61.751 62.100 -0.156 0.000 0.989 432 T CB -0.034 68.748 68.868 -0.143 0.000 0.992 432 T HN 0.066 nan 8.240 nan 0.000 0.540 433 K N 0.363 120.592 120.400 -0.284 0.000 3.100 433 K HA -0.193 4.130 4.320 0.006 0.000 0.261 433 K C 0.115 176.381 176.600 -0.556 0.000 0.920 433 K CA 0.492 56.599 56.287 -0.301 0.000 0.683 433 K CB -0.930 31.552 32.500 -0.031 0.000 1.349 433 K HN 0.464 nan 8.250 nan 0.000 0.473 434 R N 0.124 120.144 120.500 -0.800 0.000 2.832 434 R HA 0.566 4.910 4.340 0.006 0.000 0.271 434 R C -0.368 175.554 176.300 -0.630 0.000 0.996 434 R CA -0.742 55.034 56.100 -0.540 0.000 0.977 434 R CB 1.070 31.185 30.300 -0.309 0.000 1.168 434 R HN 0.175 nan 8.270 nan 0.000 0.482 435 I N 4.573 124.959 120.570 -0.306 0.000 2.330 435 I HA 0.129 4.303 4.170 0.006 0.000 0.289 435 I C 0.024 176.057 176.117 -0.140 0.000 1.001 435 I CA -0.367 60.837 61.300 -0.160 0.000 1.193 435 I CB 1.498 39.492 38.000 -0.011 0.000 1.345 435 I HN 0.578 nan 8.210 nan 0.000 0.461 436 L N 4.843 125.964 121.223 -0.169 0.000 2.200 436 L HA 0.125 4.468 4.340 0.006 0.000 0.200 436 L C 1.095 177.881 176.870 -0.140 0.000 1.072 436 L CA 1.073 55.806 54.840 -0.179 0.000 0.787 436 L CB -0.377 41.511 42.059 -0.286 0.000 0.957 436 L HN 0.669 nan 8.230 nan 0.000 0.459 437 T N -2.231 112.243 114.554 -0.133 0.000 2.906 437 T HA 0.631 4.984 4.350 0.006 0.000 0.295 437 T C -1.091 173.561 174.700 -0.080 0.000 1.061 437 T CA -0.665 61.368 62.100 -0.111 0.000 1.000 437 T CB 2.139 70.921 68.868 -0.143 0.000 1.103 437 T HN -0.073 nan 8.240 nan 0.000 0.486 438 L N 1.660 122.821 121.223 -0.104 0.000 2.427 438 L HA 0.732 5.076 4.340 0.006 0.000 0.264 438 L C -0.578 176.169 176.870 -0.205 0.000 0.989 438 L CA -0.190 54.554 54.840 -0.161 0.000 0.865 438 L CB 1.268 43.275 42.059 -0.088 0.000 1.209 438 L HN 0.872 nan 8.230 nan 0.000 0.430 439 Q N 2.138 121.783 119.800 -0.258 0.000 2.852 439 Q HA 0.611 4.955 4.340 0.006 0.000 0.262 439 Q C -0.849 175.014 176.000 -0.228 0.000 1.051 439 Q CA -0.682 54.984 55.803 -0.228 0.000 0.894 439 Q CB 1.377 29.967 28.738 -0.247 0.000 1.381 439 Q HN 0.416 nan 8.270 nan 0.000 0.501 440 K N -0.061 120.235 120.400 -0.173 0.000 2.118 440 K HA 0.417 4.740 4.320 0.006 0.000 0.264 440 K C 0.338 176.905 176.600 -0.055 0.000 1.000 440 K CA 0.304 56.517 56.287 -0.124 0.000 0.929 440 K CB 1.370 33.811 32.500 -0.097 0.000 1.021 440 K HN 0.764 nan 8.250 nan 0.000 0.463 441 A N 2.352 125.188 122.820 0.028 0.000 1.986 441 A HA -0.208 4.116 4.320 0.006 0.000 0.220 441 A C 1.228 179.037 177.584 0.375 0.000 1.171 441 A CA 2.121 54.351 52.037 0.322 0.000 0.640 441 A CB -0.458 18.650 19.000 0.181 0.000 0.811 441 A HN 0.806 nan 8.150 nan 0.000 0.451 442 N N -0.065 118.666 118.700 0.051 0.000 2.268 442 N HA -0.031 4.713 4.740 0.006 0.000 0.204 442 N C 1.034 176.393 175.510 -0.252 0.000 1.124 442 N CA 1.071 54.035 53.050 -0.144 0.000 0.838 442 N CB -0.609 37.895 38.487 0.027 0.000 0.994 442 N HN 0.421 nan 8.380 nan 0.000 0.489 443 S N -0.783 114.816 115.700 -0.169 0.000 2.440 443 S HA -0.129 4.345 4.470 0.006 0.000 0.238 443 S C 1.356 175.783 174.600 -0.288 0.000 1.010 443 S CA 0.306 58.366 58.200 -0.232 0.000 0.972 443 S CB -0.820 62.203 63.200 -0.295 0.000 0.774 443 S HN 0.495 nan 8.310 nan 0.000 0.501 444 W N 0.928 122.035 121.300 -0.321 0.000 2.467 444 W HA 0.303 4.966 4.660 0.006 0.000 0.275 444 W C 0.160 176.611 176.519 -0.114 0.000 1.239 444 W CA -0.539 56.660 57.345 -0.242 0.000 1.266 444 W CB -0.266 29.038 29.460 -0.261 0.000 1.112 444 W HN 0.116 nan 8.180 nan 0.000 0.576 445 F N 0.948 120.982 119.950 0.141 0.000 2.410 445 F HA 0.074 4.604 4.527 0.006 0.000 0.334 445 F C 0.610 176.428 175.800 0.030 0.000 1.134 445 F CA -1.842 56.189 58.000 0.052 0.000 1.227 445 F CB -0.362 38.631 39.000 -0.012 0.000 1.194 445 F HN -0.294 nan 8.300 nan 0.000 0.571 446 N N 1.414 120.252 118.700 0.231 0.000 2.415 446 N HA 0.293 5.037 4.740 0.006 0.000 0.250 446 N C -1.270 174.290 175.510 0.084 0.000 1.127 446 N CA 0.138 53.258 53.050 0.117 0.000 0.945 446 N CB 0.090 38.630 38.487 0.089 0.000 1.196 446 N HN 0.528 nan 8.380 nan 0.000 0.499 447 c N 0.000 118.637 118.600 0.062 0.000 2.653 447 c HA 0.000 4.574 4.570 0.006 0.000 0.325 447 c CA 0.000 56.352 56.329 0.038 0.000 1.963 447 c CB 0.000 42.537 42.510 0.045 0.000 2.134 447 c HN 0.000 nan 8.230 nan 0.000 0.568