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_B 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 0.000 175.834 175.800 0.056 0.000 0.967 81 F CA 0.000 58.046 58.000 0.077 0.000 1.383 81 F CB 0.000 39.048 39.000 0.079 0.000 1.145 82 V N 2.714 122.849 119.914 0.368 0.000 2.525 82 V HA 0.492 4.612 4.120 -0.001 0.000 0.299 82 V C -0.358 175.872 176.094 0.227 0.000 1.034 82 V CA -0.749 61.687 62.300 0.226 0.000 0.863 82 V CB 1.643 33.537 31.823 0.117 0.000 0.999 82 V HN 0.803 nan 8.190 nan 0.000 0.423 83 L N 3.251 124.598 121.223 0.205 0.000 2.349 83 L HA 0.374 4.713 4.340 -0.001 0.000 0.275 83 L C 0.901 177.788 176.870 0.029 0.000 1.115 83 L CA -0.124 54.774 54.840 0.096 0.000 0.820 83 L CB 0.995 43.103 42.059 0.083 0.000 1.135 83 L HN 0.595 nan 8.230 nan 0.000 0.445 84 T N 2.084 116.631 114.554 -0.011 0.000 2.933 84 T HA -0.067 4.283 4.350 -0.001 0.000 0.306 84 T C 0.334 175.009 174.700 -0.043 0.000 1.045 84 T CA 0.029 62.108 62.100 -0.035 0.000 1.143 84 T CB 0.225 69.059 68.868 -0.056 0.000 1.003 84 T HN 0.552 nan 8.240 nan 0.000 0.540 85 E N 1.124 121.297 120.200 -0.046 0.000 2.465 85 E HA 0.252 4.601 4.350 -0.001 0.000 0.260 85 E C 1.275 177.841 176.600 -0.056 0.000 0.980 85 E CA 0.787 57.160 56.400 -0.045 0.000 0.927 85 E CB -0.229 29.444 29.700 -0.046 0.000 0.934 85 E HN 0.904 nan 8.360 nan 0.000 0.459 86 G N 4.454 113.222 108.800 -0.052 0.000 2.175 86 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.244 86 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.244 86 G C 0.045 174.901 174.900 -0.073 0.000 0.982 86 G CA -0.045 45.019 45.100 -0.060 0.000 0.641 86 G HN 0.757 nan 8.290 nan 0.000 0.527 87 N N -0.140 118.515 118.700 -0.074 0.000 2.686 87 N HA -0.126 4.613 4.740 -0.001 0.000 0.261 87 N C -1.898 173.535 175.510 -0.129 0.000 1.001 87 N CA 1.529 54.522 53.050 -0.095 0.000 0.764 87 N CB -0.910 37.527 38.487 -0.084 0.000 0.898 87 N HN 0.664 nan 8.380 nan 0.000 0.544 88 P HA 0.185 nan 4.420 nan 0.000 0.271 88 P C 0.025 177.182 177.300 -0.238 0.000 1.216 88 P CA 0.289 63.273 63.100 -0.193 0.000 0.771 88 P CB 1.128 32.710 31.700 -0.196 0.000 0.864 89 R N 2.601 122.942 120.500 -0.265 0.000 2.604 89 R HA 0.315 4.655 4.340 -0.001 0.000 0.270 89 R C -1.108 175.103 176.300 -0.149 0.000 1.052 89 R CA -0.755 55.205 56.100 -0.235 0.000 0.902 89 R CB 1.012 31.154 30.300 -0.265 0.000 1.233 89 R HN 0.349 nan 8.270 nan 0.000 0.455 90 W N 2.714 124.158 121.300 0.240 0.000 2.181 90 W HA 0.122 4.782 4.660 -0.000 0.000 0.335 90 W C 0.829 177.436 176.519 0.147 0.000 1.310 90 W CA 0.068 57.532 57.345 0.197 0.000 1.226 90 W CB 0.761 30.345 29.460 0.205 0.000 1.155 90 W HN 0.646 nan 8.180 nan 0.000 0.565 91 E N 0.832 121.228 120.200 0.326 0.000 2.479 91 E HA -0.039 4.311 4.350 -0.001 0.000 0.193 91 E C 0.115 176.804 176.600 0.148 0.000 1.049 91 E CA 0.102 56.611 56.400 0.181 0.000 0.870 91 E CB 0.338 30.105 29.700 0.112 0.000 0.944 91 E HN 0.465 nan 8.360 nan 0.000 0.492 92 Q N -1.420 118.480 119.800 0.167 0.000 2.456 92 Q HA 0.301 4.640 4.340 -0.001 0.000 0.284 92 Q C 0.429 176.410 176.000 -0.032 0.000 1.061 92 Q CA -0.543 55.289 55.803 0.049 0.000 0.799 92 Q CB 1.268 30.029 28.738 0.038 0.000 1.445 92 Q HN -0.002 nan 8.270 nan 0.000 0.411 93 T N -3.351 111.091 114.554 -0.186 0.000 3.051 93 T HA 0.074 4.423 4.350 -0.001 0.000 0.255 93 T C 0.272 174.695 174.700 -0.462 0.000 1.085 93 T CA 0.442 62.338 62.100 -0.341 0.000 1.109 93 T CB -0.137 68.481 68.868 -0.416 0.000 0.921 93 T HN 0.601 nan 8.240 nan 0.000 0.488 94 H N 1.845 120.804 119.070 -0.185 0.000 2.787 94 H HA 0.501 5.056 4.556 -0.000 0.000 0.275 94 H C 0.011 175.190 175.328 -0.248 0.000 1.183 94 H CA -0.742 55.170 56.048 -0.227 0.000 1.290 94 H CB 0.013 29.690 29.762 -0.142 0.000 1.438 94 H HN 0.362 nan 8.280 nan 0.000 0.487 95 L N 2.035 123.088 121.223 -0.283 0.000 2.416 95 L HA 0.417 4.757 4.340 -0.001 0.000 0.262 95 L C 0.975 177.754 176.870 -0.152 0.000 1.093 95 L CA -0.711 53.956 54.840 -0.289 0.000 0.801 95 L CB 1.387 43.173 42.059 -0.455 0.000 1.191 95 L HN 0.488 nan 8.230 nan 0.000 0.459 96 T N -1.672 112.803 114.554 -0.133 0.000 2.893 96 T HA 0.651 5.001 4.350 -0.001 0.000 0.291 96 T C -0.928 173.755 174.700 -0.028 0.000 1.028 96 T CA -0.650 61.395 62.100 -0.092 0.000 0.995 96 T CB 1.784 70.591 68.868 -0.102 0.000 1.051 96 T HN 0.541 nan 8.240 nan 0.000 0.470 97 Y N -0.120 120.087 120.300 -0.155 0.000 2.609 97 Y HA 0.867 5.416 4.550 -0.001 0.000 0.342 97 Y C -0.760 175.129 175.900 -0.018 0.000 1.058 97 Y CA -1.477 56.566 58.100 -0.095 0.000 1.055 97 Y CB 1.831 40.170 38.460 -0.202 0.000 1.292 97 Y HN 1.021 nan 8.280 nan 0.000 0.476 98 R N 2.656 123.273 120.500 0.195 0.000 2.566 98 R HA 0.574 4.913 4.340 -0.001 0.000 0.271 98 R C -2.183 174.235 176.300 0.197 0.000 1.071 98 R CA -0.745 55.410 56.100 0.091 0.000 0.915 98 R CB 1.759 32.084 30.300 0.041 0.000 1.228 98 R HN 0.962 nan 8.270 nan 0.000 0.449 99 I N 4.719 125.378 120.570 0.149 0.000 2.291 99 I HA 0.125 4.295 4.170 -0.001 0.000 0.290 99 I C 1.067 177.201 176.117 0.027 0.000 1.050 99 I CA -0.256 61.072 61.300 0.047 0.000 1.245 99 I CB 1.700 39.634 38.000 -0.110 0.000 1.405 99 I HN 0.713 nan 8.210 nan 0.000 0.478 100 E N 4.762 124.995 120.200 0.056 0.000 2.015 100 E HA -0.112 4.237 4.350 -0.001 0.000 0.191 100 E C 0.270 176.935 176.600 0.109 0.000 0.991 100 E CA 1.017 57.470 56.400 0.089 0.000 0.802 100 E CB 0.089 29.848 29.700 0.097 0.000 0.759 100 E HN 0.703 nan 8.360 nan 0.000 0.447 101 N N -0.653 118.105 118.700 0.097 0.000 2.380 101 N HA 0.165 4.904 4.740 -0.001 0.000 0.290 101 N C -1.457 174.091 175.510 0.063 0.000 1.236 101 N CA -0.537 52.609 53.050 0.160 0.000 0.780 101 N CB 0.877 39.461 38.487 0.160 0.000 1.438 101 N HN -0.119 nan 8.380 nan 0.000 0.491 102 Y N -0.813 119.489 120.300 0.004 0.000 2.468 102 Y HA 0.380 4.930 4.550 -0.001 0.000 0.342 102 Y C 0.968 176.582 175.900 -0.476 0.000 1.021 102 Y CA -0.696 57.277 58.100 -0.212 0.000 1.079 102 Y CB 1.878 40.258 38.460 -0.135 0.000 1.226 102 Y HN 0.548 nan 8.280 nan 0.000 0.460 103 T N 4.561 118.557 114.554 -0.931 0.000 2.907 103 T HA 0.148 4.498 4.350 -0.001 0.000 0.298 103 T C -1.476 173.062 174.700 -0.269 0.000 1.017 103 T CA -1.664 60.007 62.100 -0.716 0.000 1.118 103 T CB 0.697 68.996 68.868 -0.948 0.000 0.948 103 T HN 0.522 nan 8.240 nan 0.000 0.531 104 P HA 0.033 nan 4.420 nan 0.000 0.233 104 P C 0.695 177.960 177.300 -0.059 0.000 1.167 104 P CA 0.467 63.523 63.100 -0.074 0.000 0.770 104 P CB 0.279 31.951 31.700 -0.047 0.000 0.837 105 D N 0.338 120.707 120.400 -0.052 0.000 2.123 105 D HA -0.067 4.572 4.640 -0.001 0.000 0.196 105 D C 1.226 177.511 176.300 -0.025 0.000 0.992 105 D CA 1.106 55.092 54.000 -0.023 0.000 0.833 105 D CB -0.012 40.806 40.800 0.030 0.000 0.954 105 D HN 0.296 nan 8.370 nan 0.000 0.455 106 L N -0.608 120.596 121.223 -0.032 0.000 2.256 106 L HA 0.430 4.770 4.340 -0.001 0.000 0.261 106 L C -2.371 174.483 176.870 -0.026 0.000 1.022 106 L CA -2.146 52.683 54.840 -0.019 0.000 0.828 106 L CB 1.703 43.765 42.059 0.005 0.000 1.374 106 L HN -0.321 nan 8.230 nan 0.000 0.436 107 P HA 0.294 nan 4.420 nan 0.000 0.276 107 P C 0.001 177.286 177.300 -0.025 0.000 1.252 107 P CA -0.541 62.538 63.100 -0.036 0.000 0.802 107 P CB 0.739 32.421 31.700 -0.031 0.000 1.035 108 R N 1.076 121.514 120.500 -0.103 0.000 2.070 108 R HA -0.154 4.185 4.340 -0.001 0.000 0.233 108 R C 2.050 178.367 176.300 0.028 0.000 1.137 108 R CA 1.920 57.918 56.100 -0.170 0.000 0.945 108 R CB -1.270 28.715 30.300 -0.525 0.000 0.845 108 R HN 0.529 nan 8.270 nan 0.000 0.430 109 A N 1.648 124.464 122.820 -0.007 0.000 1.927 109 A HA -0.273 4.046 4.320 -0.001 0.000 0.220 109 A C 1.612 179.253 177.584 0.095 0.000 1.185 109 A CA 2.303 54.366 52.037 0.044 0.000 0.639 109 A CB -0.650 18.351 19.000 0.002 0.000 0.820 109 A HN 0.281 nan 8.150 nan 0.000 0.451 110 D N -0.982 119.461 120.400 0.072 0.000 2.144 110 D HA -0.054 4.585 4.640 -0.001 0.000 0.200 110 D C 1.918 178.299 176.300 0.136 0.000 0.978 110 D CA 1.227 55.282 54.000 0.093 0.000 0.833 110 D CB -0.075 40.756 40.800 0.052 0.000 0.961 110 D HN 0.231 nan 8.370 nan 0.000 0.470 111 V N 0.871 120.876 119.914 0.151 0.000 2.358 111 V HA -0.186 3.933 4.120 -0.001 0.000 0.246 111 V C 1.707 177.911 176.094 0.185 0.000 1.047 111 V CA 1.504 63.895 62.300 0.152 0.000 1.035 111 V CB -0.395 31.564 31.823 0.228 0.000 0.658 111 V HN 0.142 nan 8.190 nan 0.000 0.452 112 D N -0.843 119.723 120.400 0.276 0.000 2.104 112 D HA -0.200 4.440 4.640 -0.001 0.000 0.194 112 D C 2.092 178.527 176.300 0.225 0.000 0.994 112 D CA 1.634 55.798 54.000 0.274 0.000 0.830 112 D CB -0.401 40.560 40.800 0.270 0.000 0.959 112 D HN 0.542 nan 8.370 nan 0.000 0.452 113 H N 0.475 119.607 119.070 0.104 0.000 2.321 113 H HA -0.090 4.465 4.556 -0.001 0.000 0.300 113 H C 1.922 177.277 175.328 0.045 0.000 1.087 113 H CA 1.635 57.722 56.048 0.064 0.000 1.319 113 H CB 0.170 29.948 29.762 0.027 0.000 1.379 113 H HN 0.071 nan 8.280 nan 0.000 0.501 114 A N 1.848 124.711 122.820 0.070 0.000 1.859 114 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 114 A C 2.513 180.136 177.584 0.066 0.000 1.198 114 A CA 1.839 53.910 52.037 0.056 0.000 0.629 114 A CB -0.719 18.325 19.000 0.074 0.000 0.830 114 A HN 0.406 nan 8.150 nan 0.000 0.446 115 I N -0.114 120.454 120.570 -0.004 0.000 2.226 115 I HA -0.218 3.951 4.170 -0.001 0.000 0.245 115 I C 2.492 178.580 176.117 -0.048 0.000 1.100 115 I CA 1.880 63.129 61.300 -0.085 0.000 1.374 115 I CB -1.471 36.507 38.000 -0.037 0.000 1.057 115 I HN 0.607 nan 8.210 nan 0.000 0.413 116 E N 1.209 121.453 120.200 0.073 0.000 2.051 116 E HA -0.279 4.070 4.350 -0.001 0.000 0.192 116 E C 2.057 178.696 176.600 0.066 0.000 0.991 116 E CA 1.502 57.990 56.400 0.147 0.000 0.799 116 E CB 0.113 29.910 29.700 0.162 0.000 0.748 116 E HN 0.123 nan 8.360 nan 0.000 0.449 117 K N 0.384 120.736 120.400 -0.080 0.000 2.209 117 K HA -0.044 4.276 4.320 -0.001 0.000 0.204 117 K C 1.685 178.369 176.600 0.141 0.000 1.048 117 K CA 1.070 57.320 56.287 -0.062 0.000 0.940 117 K CB -0.404 31.864 32.500 -0.388 0.000 0.729 117 K HN 0.251 nan 8.250 nan 0.000 0.451 118 A N -0.328 122.547 122.820 0.092 0.000 1.877 118 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 118 A C 1.968 179.448 177.584 -0.175 0.000 1.186 118 A CA 1.355 53.318 52.037 -0.123 0.000 0.620 118 A CB -0.743 18.084 19.000 -0.290 0.000 0.822 118 A HN 0.248 nan 8.150 nan 0.000 0.443 119 F N -0.072 119.804 119.950 -0.123 0.000 2.134 119 F HA -0.165 4.362 4.527 -0.001 0.000 0.299 119 F C 2.590 178.410 175.800 0.033 0.000 1.097 119 F CA 1.625 59.500 58.000 -0.208 0.000 1.264 119 F CB -0.699 38.037 39.000 -0.441 0.000 1.001 119 F HN 0.370 nan 8.300 nan 0.000 0.479 120 Q N 0.523 120.455 119.800 0.220 0.000 2.152 120 Q HA -0.230 4.109 4.340 -0.001 0.000 0.206 120 Q C 2.170 178.223 176.000 0.089 0.000 0.985 120 Q CA 1.733 57.638 55.803 0.171 0.000 0.863 120 Q CB -0.316 28.483 28.738 0.103 0.000 0.904 120 Q HN 0.460 nan 8.270 nan 0.000 0.422 121 L N -1.119 120.079 121.223 -0.041 0.000 2.083 121 L HA -0.200 4.140 4.340 -0.001 0.000 0.209 121 L C 2.020 178.736 176.870 -0.256 0.000 1.083 121 L CA 1.407 56.110 54.840 -0.228 0.000 0.752 121 L CB -0.471 41.309 42.059 -0.465 0.000 0.899 121 L HN 0.407 nan 8.230 nan 0.000 0.433 122 W N -0.400 120.950 121.300 0.083 0.000 2.453 122 W HA -0.115 4.544 4.660 -0.001 0.000 0.289 122 W C 2.957 179.594 176.519 0.198 0.000 1.215 122 W CA 0.852 58.273 57.345 0.127 0.000 1.297 122 W CB -0.324 29.211 29.460 0.125 0.000 1.113 122 W HN 0.154 nan 8.180 nan 0.000 0.551 123 S N -0.144 115.838 115.700 0.469 0.000 2.453 123 S HA -0.125 4.345 4.470 -0.001 0.000 0.231 123 S C 1.202 175.906 174.600 0.174 0.000 1.005 123 S CA 1.176 59.569 58.200 0.322 0.000 0.949 123 S CB -0.904 62.499 63.200 0.340 0.000 0.774 123 S HN 0.378 nan 8.310 nan 0.000 0.510 124 N N 1.263 120.047 118.700 0.139 0.000 2.453 124 N HA -0.014 4.726 4.740 -0.001 0.000 0.183 124 N C 1.312 176.867 175.510 0.075 0.000 1.041 124 N CA 1.143 54.243 53.050 0.082 0.000 0.900 124 N CB -0.003 38.510 38.487 0.045 0.000 0.961 124 N HN 0.595 nan 8.380 nan 0.000 0.443 125 V N -3.408 116.568 119.914 0.103 0.000 3.477 125 V HA 0.284 4.403 4.120 -0.001 0.000 0.297 125 V C 0.439 176.608 176.094 0.123 0.000 1.433 125 V CA -0.073 62.288 62.300 0.101 0.000 1.052 125 V CB -0.137 31.745 31.823 0.099 0.000 0.895 125 V HN 0.131 nan 8.190 nan 0.000 0.438 126 T N -3.212 111.419 114.554 0.127 0.000 2.865 126 T HA 0.594 4.943 4.350 -0.001 0.000 0.294 126 T C -2.482 172.243 174.700 0.042 0.000 1.119 126 T CA -1.169 60.994 62.100 0.105 0.000 1.007 126 T CB 1.842 70.779 68.868 0.116 0.000 1.225 126 T HN 0.002 nan 8.240 nan 0.000 0.515 127 P HA 0.210 nan 4.420 nan 0.000 0.245 127 P C 0.369 177.594 177.300 -0.125 0.000 1.212 127 P CA -0.059 63.022 63.100 -0.030 0.000 0.774 127 P CB -0.003 31.689 31.700 -0.012 0.000 0.999 128 L N 0.388 121.491 121.223 -0.199 0.000 2.472 128 L HA 0.292 4.632 4.340 -0.001 0.000 0.260 128 L C 1.098 177.713 176.870 -0.426 0.000 1.209 128 L CA 0.251 54.841 54.840 -0.416 0.000 0.817 128 L CB 0.080 41.769 42.059 -0.616 0.000 1.106 128 L HN 0.002 nan 8.230 nan 0.000 0.479 129 T N -1.899 112.275 114.554 -0.634 0.000 2.894 129 T HA 0.665 5.014 4.350 -0.001 0.000 0.309 129 T C -0.971 173.292 174.700 -0.729 0.000 1.208 129 T CA -0.697 61.147 62.100 -0.426 0.000 1.016 129 T CB 1.348 70.194 68.868 -0.036 0.000 1.192 129 T HN 0.190 nan 8.240 nan 0.000 0.491 130 F N 0.733 120.653 119.950 -0.050 0.000 2.518 130 F HA 0.596 5.123 4.527 -0.001 0.000 0.323 130 F C 0.341 176.100 175.800 -0.067 0.000 1.129 130 F CA -0.732 57.178 58.000 -0.151 0.000 0.920 130 F CB 2.649 41.389 39.000 -0.434 0.000 1.160 130 F HN 0.635 nan 8.300 nan 0.000 0.440 131 T N 2.395 116.968 114.554 0.031 0.000 2.797 131 T HA 0.292 4.641 4.350 -0.001 0.000 0.279 131 T C -0.420 174.054 174.700 -0.377 0.000 0.991 131 T CA -0.949 61.094 62.100 -0.096 0.000 0.979 131 T CB 1.454 70.254 68.868 -0.114 0.000 0.943 131 T HN 0.463 nan 8.240 nan 0.000 0.444 132 K N 2.477 122.565 120.400 -0.521 0.000 2.298 132 K HA 0.493 4.812 4.320 -0.001 0.000 0.280 132 K C -1.106 175.226 176.600 -0.446 0.000 1.032 132 K CA -0.389 55.347 56.287 -0.919 0.000 0.958 132 K CB 0.469 32.630 32.500 -0.566 0.000 0.978 132 K HN 0.342 nan 8.250 nan 0.000 0.472 133 V N 3.501 123.173 119.914 -0.404 0.000 2.638 133 V HA 0.120 4.239 4.120 -0.001 0.000 0.306 133 V C 0.231 176.262 176.094 -0.105 0.000 1.052 133 V CA -0.457 61.730 62.300 -0.190 0.000 0.885 133 V CB 2.033 33.768 31.823 -0.148 0.000 0.999 133 V HN 1.021 nan 8.190 nan 0.000 0.424 134 S N 2.809 118.479 115.700 -0.051 0.000 2.303 134 S HA 0.121 4.591 4.470 -0.001 0.000 0.207 134 S C 0.858 175.466 174.600 0.013 0.000 1.025 134 S CA 1.049 59.249 58.200 0.000 0.000 0.953 134 S CB -0.052 63.154 63.200 0.010 0.000 0.932 134 S HN 0.964 nan 8.310 nan 0.000 0.472 135 E N 0.471 120.675 120.200 0.007 0.000 2.242 135 E HA 0.544 4.894 4.350 -0.001 0.000 0.275 135 E C 0.285 176.889 176.600 0.008 0.000 1.002 135 E CA -0.492 55.916 56.400 0.014 0.000 0.841 135 E CB 0.220 nan 29.700 nan 0.000 1.109 135 E HN 1.000 nan 8.360 nan 0.000 0.394 136 G N 0.707 109.517 108.800 0.017 0.000 2.663 136 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.686 136 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.686 136 G C -0.288 174.625 174.900 0.020 0.000 1.288 136 G CA -0.384 44.725 45.100 0.015 0.000 0.836 136 G HN 0.729 nan 8.290 nan 0.000 0.584 137 Q N -0.468 119.347 119.800 0.024 0.000 2.421 137 Q HA 0.608 4.948 4.340 -0.001 0.000 0.255 137 Q C 0.624 176.640 176.000 0.026 0.000 1.013 137 Q CA 0.960 56.784 55.803 0.034 0.000 0.895 137 Q CB 1.301 30.061 28.738 0.036 0.000 1.271 137 Q HN 1.821 nan 8.270 nan 0.000 0.460 138 A N 1.473 124.318 122.820 0.041 0.000 2.587 138 A HA 0.370 4.689 4.320 -0.001 0.000 0.293 138 A C 0.147 177.760 177.584 0.048 0.000 1.087 138 A CA -0.631 51.421 52.037 0.025 0.000 0.692 138 A CB 0.977 19.987 19.000 0.016 0.000 1.291 138 A HN 0.653 nan 8.150 nan 0.000 0.407 139 D N 0.157 120.551 120.400 -0.009 0.000 2.106 139 D HA -0.120 4.519 4.640 -0.001 0.000 0.191 139 D C 0.318 176.654 176.300 0.061 0.000 0.997 139 D CA 2.018 55.982 54.000 -0.061 0.000 0.834 139 D CB 0.013 40.560 40.800 -0.422 0.000 0.956 139 D HN 0.514 nan 8.370 nan 0.000 0.448 140 I N 1.498 122.112 120.570 0.072 0.000 2.390 140 I HA 0.117 4.287 4.170 -0.001 0.000 0.283 140 I C -0.243 176.016 176.117 0.236 0.000 1.016 140 I CA -0.414 61.007 61.300 0.202 0.000 1.151 140 I CB 1.429 39.574 38.000 0.241 0.000 1.293 140 I HN -0.254 nan 8.210 nan 0.000 0.458 141 M N 7.085 126.818 119.600 0.221 0.000 2.157 141 M HA 0.503 4.982 4.480 -0.001 0.000 0.354 141 M C -0.419 176.023 176.300 0.237 0.000 1.170 141 M CA -0.271 55.155 55.300 0.210 0.000 1.060 141 M CB 1.361 34.069 32.600 0.180 0.000 1.615 141 M HN 0.396 nan 8.290 nan 0.000 0.460 142 I N 2.587 123.286 120.570 0.215 0.000 2.404 142 I HA 0.492 4.662 4.170 -0.001 0.000 0.293 142 I C 0.046 176.227 176.117 0.106 0.000 0.992 142 I CA -0.257 61.152 61.300 0.181 0.000 1.149 142 I CB 1.911 40.008 38.000 0.161 0.000 1.315 142 I HN 0.801 nan 8.210 nan 0.000 0.446 143 S N 4.690 120.433 115.700 0.071 0.000 2.596 143 S HA 0.677 5.147 4.470 -0.001 0.000 0.270 143 S C -1.227 173.288 174.600 -0.141 0.000 1.155 143 S CA -0.823 57.392 58.200 0.026 0.000 0.827 143 S CB 1.617 64.850 63.200 0.056 0.000 1.130 143 S HN 0.257 nan 8.310 nan 0.000 0.467 144 F N 1.254 121.208 119.950 0.007 0.000 2.426 144 F HA 0.703 5.230 4.527 -0.001 0.000 0.348 144 F C 0.319 176.095 175.800 -0.040 0.000 1.124 144 F CA -0.617 57.385 58.000 0.003 0.000 1.008 144 F CB 2.031 41.011 39.000 -0.033 0.000 1.139 144 F HN 0.719 nan 8.300 nan 0.000 0.452 145 V N 0.802 120.739 119.914 0.037 0.000 3.141 145 V HA 0.723 4.842 4.120 -0.001 0.000 0.312 145 V C -0.892 175.191 176.094 -0.019 0.000 1.157 145 V CA -1.198 61.050 62.300 -0.085 0.000 1.041 145 V CB 2.253 33.794 31.823 -0.469 0.000 1.071 145 V HN 0.751 nan 8.190 nan 0.000 0.441 146 R N -0.336 120.177 120.500 0.022 0.000 2.803 146 R HA 0.653 4.992 4.340 -0.001 0.000 0.276 146 R C 1.017 177.474 176.300 0.262 0.000 0.978 146 R CA 0.312 56.491 56.100 0.132 0.000 0.939 146 R CB 1.691 32.047 30.300 0.092 0.000 1.179 146 R HN 1.575 nan 8.270 nan 0.000 0.472 147 G N 2.121 111.109 108.800 0.314 0.000 2.667 147 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.379 147 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.379 147 G C -0.244 174.877 174.900 0.368 0.000 1.236 147 G CA 0.871 46.156 45.100 0.308 0.000 0.946 147 G HN 0.687 nan 8.290 nan 0.000 0.573 148 D N 1.836 122.382 120.400 0.244 0.000 2.317 148 D HA 0.256 4.896 4.640 -0.001 0.000 0.252 148 D C 0.439 176.892 176.300 0.254 0.000 1.174 148 D CA -0.105 54.003 54.000 0.180 0.000 0.866 148 D CB 0.077 40.924 40.800 0.079 0.000 1.127 148 D HN 0.632 nan 8.370 nan 0.000 0.467 149 H N 1.866 120.973 119.070 0.061 0.000 2.676 149 H HA 0.256 4.812 4.556 -0.001 0.000 0.238 149 H C 0.471 175.836 175.328 0.061 0.000 1.276 149 H CA -0.214 55.873 56.048 0.065 0.000 0.983 149 H CB -1.015 28.792 29.762 0.074 0.000 2.000 149 H HN 0.623 nan 8.280 nan 0.000 0.584 150 R N 1.859 122.329 120.500 -0.050 0.000 2.865 150 R HA -0.172 4.167 4.340 -0.001 0.000 0.269 150 R C -0.020 176.233 176.300 -0.079 0.000 0.915 150 R CA 1.516 57.586 56.100 -0.049 0.000 0.715 150 R CB -3.159 nan 30.300 nan 0.000 1.735 150 R HN 0.911 nan 8.270 nan 0.000 0.506 151 D N -1.167 119.152 120.400 -0.136 0.000 2.559 151 D HA -0.002 4.637 4.640 -0.001 0.000 0.431 151 D C 0.323 176.566 176.300 -0.096 0.000 1.221 151 D CA 0.224 54.178 54.000 -0.078 0.000 1.007 151 D CB -0.664 40.130 40.800 -0.010 0.000 1.539 151 D HN 0.761 nan 8.370 nan 0.000 0.407 152 N N -0.383 118.239 118.700 -0.130 0.000 2.850 152 N HA -0.170 4.570 4.740 -0.001 0.000 0.249 152 N C -0.807 174.607 175.510 -0.160 0.000 1.060 152 N CA 1.333 54.312 53.050 -0.118 0.000 0.825 152 N CB -1.500 36.937 38.487 -0.083 0.000 1.132 152 N HN 0.241 nan 8.380 nan 0.000 0.564 153 S N -0.670 114.894 115.700 -0.227 0.000 2.512 153 S HA 0.269 4.739 4.470 -0.001 0.000 0.161 153 S C -2.759 171.703 174.600 -0.230 0.000 1.383 153 S CA -0.976 57.078 58.200 -0.243 0.000 1.248 153 S CB 0.594 63.526 63.200 -0.448 0.000 1.488 153 S HN 0.100 nan 8.310 nan 0.000 0.382 154 P HA 0.200 nan 4.420 nan 0.000 0.269 154 P C -0.310 176.952 177.300 -0.063 0.000 1.215 154 P CA -0.213 62.837 63.100 -0.083 0.000 0.780 154 P CB 0.349 32.047 31.700 -0.003 0.000 0.898 155 F N 1.167 121.237 119.950 0.200 0.000 2.368 155 F HA 0.164 4.691 4.527 -0.001 0.000 0.315 155 F C 1.348 177.188 175.800 0.066 0.000 1.145 155 F CA 0.113 58.180 58.000 0.111 0.000 1.095 155 F CB 0.154 39.202 39.000 0.081 0.000 1.286 155 F HN 0.280 nan 8.300 nan 0.000 0.530 156 D N -0.749 119.815 120.400 0.274 0.000 2.892 156 D HA 0.401 5.040 4.640 -0.001 0.000 0.291 156 D C 0.642 176.992 176.300 0.084 0.000 1.341 156 D CA -0.150 53.932 54.000 0.136 0.000 0.844 156 D CB -0.097 40.759 40.800 0.094 0.000 1.093 156 D HN 0.765 nan 8.370 nan 0.000 0.480 157 G N 1.144 109.996 108.800 0.086 0.000 2.682 157 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.256 157 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.256 157 G C -2.312 172.574 174.900 -0.024 0.000 1.333 157 G CA -0.882 44.233 45.100 0.025 0.000 0.904 157 G HN 0.340 nan 8.290 nan 0.000 0.569 158 P HA 0.323 nan 4.420 nan 0.000 0.265 158 P C 0.992 178.264 177.300 -0.048 0.000 1.167 158 P CA 2.244 65.302 63.100 -0.070 0.000 0.760 158 P CB -0.076 31.588 31.700 -0.060 0.000 0.783 159 G N 1.471 110.246 108.800 -0.041 0.000 2.877 159 G HA2 0.263 4.222 3.960 -0.001 0.000 0.279 159 G HA3 0.263 4.222 3.960 -0.001 0.000 0.279 159 G C 0.307 175.163 174.900 -0.073 0.000 1.431 159 G CA 0.024 45.113 45.100 -0.017 0.000 0.883 159 G HN 1.080 nan 8.290 nan 0.000 0.547 160 G N -0.425 108.339 108.800 -0.061 0.000 2.520 160 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.248 160 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.248 160 G C 0.204 175.058 174.900 -0.076 0.000 1.161 160 G CA 0.703 45.779 45.100 -0.040 0.000 0.946 160 G HN 2.063 nan 8.290 nan 0.000 0.565 161 N N 1.436 120.136 118.700 -0.000 0.000 2.447 161 N HA 0.381 5.121 4.740 -0.001 0.000 0.263 161 N C 1.570 177.044 175.510 -0.059 0.000 1.226 161 N CA 0.180 53.251 53.050 0.035 0.000 0.906 161 N CB 0.690 39.283 38.487 0.177 0.000 1.060 161 N HN 0.505 nan 8.380 nan 0.000 0.468 162 L N 0.993 122.128 121.223 -0.148 0.000 2.249 162 L HA 0.320 4.660 4.340 -0.001 0.000 0.207 162 L C 0.929 177.785 176.870 -0.024 0.000 1.090 162 L CA 0.255 54.979 54.840 -0.193 0.000 0.802 162 L CB -0.295 41.592 42.059 -0.286 0.000 0.947 162 L HN 0.629 nan 8.230 nan 0.000 0.453 163 A N -1.037 121.798 122.820 0.025 0.000 2.438 163 A HA 0.608 4.928 4.320 -0.001 0.000 0.301 163 A C -1.515 176.078 177.584 0.014 0.000 1.101 163 A CA -0.564 51.439 52.037 -0.056 0.000 0.621 163 A CB 0.932 19.718 19.000 -0.356 0.000 1.350 163 A HN 0.360 nan 8.150 nan 0.000 0.496 164 H N -1.986 117.067 119.070 -0.028 0.000 3.024 164 H HA 0.805 5.360 4.556 -0.001 0.000 0.324 164 H C -0.816 174.302 175.328 -0.350 0.000 1.347 164 H CA -0.588 55.345 56.048 -0.192 0.000 1.182 164 H CB 1.210 30.817 29.762 -0.257 0.000 1.889 164 H HN 1.903 nan 8.280 nan 0.000 0.528 165 A N 1.425 124.092 122.820 -0.255 0.000 2.587 165 A HA 0.630 4.949 4.320 -0.001 0.000 0.293 165 A C -1.883 175.403 177.584 -0.497 0.000 1.087 165 A CA -0.804 51.055 52.037 -0.297 0.000 0.692 165 A CB 1.581 20.540 19.000 -0.069 0.000 1.291 165 A HN 0.393 nan 8.150 nan 0.000 0.407 166 F N 1.025 120.888 119.950 -0.146 0.000 2.397 166 F HA 0.457 4.984 4.527 -0.001 0.000 0.331 166 F C 1.218 176.967 175.800 -0.084 0.000 1.090 166 F CA -0.240 57.673 58.000 -0.145 0.000 1.065 166 F CB 1.419 40.331 39.000 -0.146 0.000 1.184 166 F HN 0.721 nan 8.300 nan 0.000 0.499 167 Q N 1.993 121.820 119.800 0.045 0.000 2.474 167 Q HA 0.287 4.627 4.340 -0.001 0.000 0.256 167 Q C -2.675 173.248 176.000 -0.129 0.000 1.048 167 Q CA -1.879 53.897 55.803 -0.045 0.000 0.922 167 Q CB -0.299 28.384 28.738 -0.091 0.000 1.288 167 Q HN 0.279 nan 8.270 nan 0.000 0.484 168 P HA 0.090 nan 4.420 nan 0.000 0.263 168 P C -0.330 176.570 177.300 -0.666 0.000 1.175 168 P CA 0.971 63.494 63.100 -0.961 0.000 0.761 168 P CB 0.404 31.250 31.700 -1.423 0.000 0.794 169 G N 2.537 110.948 108.800 -0.647 0.000 2.320 169 G HA2 0.338 4.298 3.960 -0.001 0.000 0.297 169 G HA3 0.338 4.298 3.960 -0.001 0.000 0.297 169 G C -3.345 171.507 174.900 -0.079 0.000 1.344 169 G CA -0.817 44.115 45.100 -0.279 0.000 0.851 169 G HN 0.337 nan 8.290 nan 0.000 0.567 170 P HA 0.473 nan 4.420 nan 0.000 0.276 170 P C 1.270 178.570 177.300 -0.000 0.000 1.252 170 P CA 1.231 64.344 63.100 0.021 0.000 0.802 170 P CB 0.993 32.695 31.700 0.003 0.000 1.035 171 G N 2.366 111.177 108.800 0.018 0.000 2.685 171 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.329 171 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.329 171 G C 0.868 175.762 174.900 -0.009 0.000 1.271 171 G CA 0.761 45.859 45.100 -0.004 0.000 1.003 171 G HN 0.778 nan 8.290 nan 0.000 0.549 172 I N 1.364 121.859 120.570 -0.124 0.000 3.752 172 I HA 0.515 4.685 4.170 -0.001 0.000 0.313 172 I C 1.194 177.153 176.117 -0.264 0.000 1.304 172 I CA 0.325 61.491 61.300 -0.223 0.000 1.171 172 I CB -0.788 36.932 38.000 -0.466 0.000 1.038 172 I HN 0.635 nan 8.210 nan 0.000 0.427 173 G N 1.153 109.897 108.800 -0.093 0.000 2.202 173 G HA2 0.338 4.297 3.960 -0.001 0.000 0.251 173 G HA3 0.338 4.297 3.960 -0.001 0.000 0.251 173 G C 0.931 175.976 174.900 0.242 0.000 1.219 173 G CA 0.524 45.637 45.100 0.021 0.000 0.943 173 G HN 0.854 nan 8.290 nan 0.000 0.465 174 G N 2.496 111.491 108.800 0.325 0.000 2.339 174 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.209 174 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.209 174 G C 0.246 175.361 174.900 0.358 0.000 1.015 174 G CA 0.139 45.568 45.100 0.550 0.000 0.635 174 G HN 0.735 nan 8.290 nan 0.000 0.499 175 D N 1.604 122.189 120.400 0.309 0.000 2.372 175 D HA 0.601 5.241 4.640 -0.001 0.000 0.243 175 D C 0.506 176.934 176.300 0.213 0.000 1.121 175 D CA 1.125 55.285 54.000 0.266 0.000 0.898 175 D CB 1.431 42.358 40.800 0.211 0.000 1.202 175 D HN 0.844 nan 8.370 nan 0.000 0.428 176 A N 2.545 125.459 122.820 0.157 0.000 2.330 176 A HA 0.462 4.781 4.320 -0.001 0.000 0.313 176 A C -0.973 176.661 177.584 0.082 0.000 1.124 176 A CA -0.610 51.418 52.037 -0.016 0.000 0.774 176 A CB 0.706 19.644 19.000 -0.103 0.000 1.198 176 A HN 0.668 nan 8.150 nan 0.000 0.465 177 H N 1.234 120.226 119.070 -0.131 0.000 2.539 177 H HA 0.465 5.021 4.556 -0.001 0.000 0.332 177 H C -1.512 173.567 175.328 -0.415 0.000 1.031 177 H CA -0.383 55.620 56.048 -0.077 0.000 1.206 177 H CB 1.491 31.441 29.762 0.313 0.000 1.446 177 H HN 0.589 nan 8.280 nan 0.000 0.496 178 F N 1.482 121.290 119.950 -0.237 0.000 2.427 178 F HA 0.079 4.605 4.527 -0.001 0.000 0.346 178 F C 0.577 176.166 175.800 -0.353 0.000 1.120 178 F CA -0.858 56.885 58.000 -0.428 0.000 1.033 178 F CB 1.098 39.457 39.000 -1.068 0.000 1.126 178 F HN 0.538 nan 8.300 nan 0.000 0.462 179 D N 2.073 122.199 120.400 -0.456 0.000 2.425 179 D HA -0.002 4.637 4.640 -0.001 0.000 0.247 179 D C 0.884 177.273 176.300 0.148 0.000 1.147 179 D CA 0.318 53.853 54.000 -0.775 0.000 0.879 179 D CB 1.070 41.115 40.800 -1.258 0.000 1.179 179 D HN 0.537 nan 8.370 nan 0.000 0.456 180 E N 2.014 122.286 120.200 0.120 0.000 2.385 180 E HA -0.045 4.304 4.350 -0.001 0.000 0.194 180 E C 0.439 177.089 176.600 0.084 0.000 1.013 180 E CA 0.624 57.184 56.400 0.266 0.000 0.866 180 E CB 0.166 29.981 29.700 0.192 0.000 0.832 180 E HN 0.424 nan 8.360 nan 0.000 0.500 181 D N 0.688 121.075 120.400 -0.022 0.000 2.349 181 D HA -0.017 4.622 4.640 -0.001 0.000 0.224 181 D C -0.226 175.985 176.300 -0.149 0.000 1.029 181 D CA 0.303 54.266 54.000 -0.062 0.000 0.879 181 D CB 0.189 40.965 40.800 -0.039 0.000 0.906 181 D HN 0.205 nan 8.370 nan 0.000 0.528 182 E N 0.705 120.748 120.200 -0.261 0.000 2.313 182 E HA 0.133 4.483 4.350 -0.001 0.000 0.272 182 E C 0.445 176.688 176.600 -0.595 0.000 1.038 182 E CA -0.416 55.686 56.400 -0.496 0.000 0.863 182 E CB 1.526 30.691 29.700 -0.891 0.000 1.060 182 E HN 0.013 nan 8.360 nan 0.000 0.402 183 R N 2.824 123.026 120.500 -0.496 0.000 2.248 183 R HA 0.118 4.458 4.340 -0.001 0.000 0.337 183 R C -1.021 175.022 176.300 -0.428 0.000 1.106 183 R CA -0.381 55.491 56.100 -0.379 0.000 0.959 183 R CB 0.041 30.176 30.300 -0.275 0.000 1.075 183 R HN 0.424 nan 8.270 nan 0.000 0.480 184 W N 4.120 125.392 121.300 -0.047 0.000 2.345 184 W HA 0.140 4.799 4.660 -0.001 0.000 0.308 184 W C 0.729 177.199 176.519 -0.082 0.000 1.273 184 W CA -0.261 57.062 57.345 -0.037 0.000 1.243 184 W CB 1.413 30.865 29.460 -0.013 0.000 1.260 184 W HN 0.485 nan 8.180 nan 0.000 0.509 185 T N -0.198 114.422 114.554 0.109 0.000 2.932 185 T HA 0.284 4.634 4.350 -0.001 0.000 0.289 185 T C 0.412 175.126 174.700 0.023 0.000 1.039 185 T CA -1.037 61.057 62.100 -0.010 0.000 1.024 185 T CB 1.593 70.367 68.868 -0.157 0.000 1.090 185 T HN 0.510 nan 8.240 nan 0.000 0.496 186 N N 0.694 119.396 118.700 0.003 0.000 2.234 186 N HA 0.121 4.861 4.740 -0.001 0.000 0.227 186 N C -0.052 175.481 175.510 0.038 0.000 1.151 186 N CA -0.547 52.528 53.050 0.042 0.000 0.865 186 N CB -0.333 38.187 38.487 0.054 0.000 1.066 186 N HN 0.888 nan 8.380 nan 0.000 0.515 187 N N -0.712 117.967 118.700 -0.035 0.000 3.512 187 N HA 0.254 4.994 4.740 -0.001 0.000 0.360 187 N C 0.414 175.877 175.510 -0.077 0.000 1.593 187 N CA -0.886 52.181 53.050 0.029 0.000 0.672 187 N CB -0.314 38.184 38.487 0.018 0.000 2.105 187 N HN -0.115 nan 8.380 nan 0.000 0.645 188 F N -0.743 119.229 119.950 0.037 0.000 2.661 188 F HA 0.458 4.984 4.527 -0.001 0.000 0.298 188 F C 0.662 176.409 175.800 -0.089 0.000 1.137 188 F CA -0.483 57.559 58.000 0.070 0.000 1.454 188 F CB -0.176 38.978 39.000 0.258 0.000 1.103 188 F HN 0.065 nan 8.300 nan 0.000 0.577 189 R N 1.756 121.701 120.500 -0.926 0.000 2.738 189 R HA 0.114 4.454 4.340 -0.001 0.000 0.268 189 R C -0.083 175.938 176.300 -0.466 0.000 1.062 189 R CA -0.086 55.567 56.100 -0.745 0.000 1.158 189 R CB 0.215 30.108 30.300 -0.678 0.000 1.046 189 R HN 0.347 nan 8.270 nan 0.000 0.493 190 E N 2.278 122.173 120.200 -0.509 0.000 2.052 190 E HA 0.119 4.468 4.350 -0.001 0.000 0.283 190 E C -1.245 174.767 176.600 -0.979 0.000 1.071 190 E CA 0.161 56.067 56.400 -0.823 0.000 0.851 190 E CB 0.567 29.629 29.700 -1.064 0.000 1.066 190 E HN 0.404 nan 8.360 nan 0.000 0.396 191 Y N 1.722 121.749 120.300 -0.456 0.000 2.362 191 Y HA 0.121 4.670 4.550 -0.001 0.000 0.326 191 Y C 0.084 175.904 175.900 -0.134 0.000 1.083 191 Y CA -1.104 56.684 58.100 -0.520 0.000 1.073 191 Y CB 1.468 39.459 38.460 -0.781 0.000 1.211 191 Y HN 0.416 nan 8.280 nan 0.000 0.433 192 N N 4.002 122.783 118.700 0.135 0.000 2.411 192 N HA -0.010 4.730 4.740 -0.001 0.000 0.259 192 N C 0.692 176.395 175.510 0.321 0.000 1.103 192 N CA -0.049 53.053 53.050 0.086 0.000 0.954 192 N CB 1.201 39.480 38.487 -0.347 0.000 1.085 192 N HN 0.852 nan 8.380 nan 0.000 0.485 193 L N 5.278 126.692 121.223 0.318 0.000 2.043 193 L HA -0.188 4.152 4.340 -0.001 0.000 0.212 193 L C 2.141 179.060 176.870 0.081 0.000 1.075 193 L CA 2.030 56.959 54.840 0.148 0.000 0.752 193 L CB -1.181 40.870 42.059 -0.014 0.000 0.891 193 L HN 0.776 nan 8.230 nan 0.000 0.432 194 H N -0.915 118.194 119.070 0.065 0.000 2.423 194 H HA -0.148 4.407 4.556 -0.001 0.000 0.297 194 H C 2.316 177.724 175.328 0.133 0.000 1.075 194 H CA 1.883 57.966 56.048 0.058 0.000 1.342 194 H CB 0.036 29.845 29.762 0.080 0.000 1.395 194 H HN 0.272 nan 8.280 nan 0.000 0.530 195 R N 0.002 120.590 120.500 0.146 0.000 2.073 195 R HA -0.031 4.308 4.340 -0.001 0.000 0.229 195 R C 2.052 178.467 176.300 0.192 0.000 1.120 195 R CA 1.653 57.849 56.100 0.160 0.000 0.967 195 R CB -0.742 29.780 30.300 0.371 0.000 0.862 195 R HN 0.285 nan 8.270 nan 0.000 0.436 196 V N 0.849 120.953 119.914 0.317 0.000 2.548 196 V HA -0.040 4.080 4.120 -0.001 0.000 0.249 196 V C 2.303 178.597 176.094 0.335 0.000 1.055 196 V CA 1.580 64.101 62.300 0.368 0.000 1.065 196 V CB -0.644 31.496 31.823 0.528 0.000 0.681 196 V HN 0.516 nan 8.190 nan 0.000 0.462 197 A N 0.258 123.221 122.820 0.239 0.000 1.898 197 A HA -0.052 4.267 4.320 -0.001 0.000 0.216 197 A C 2.439 180.052 177.584 0.049 0.000 1.181 197 A CA 1.825 53.989 52.037 0.211 0.000 0.620 197 A CB -0.696 18.282 19.000 -0.036 0.000 0.819 197 A HN 0.532 nan 8.150 nan 0.000 0.442 198 A N -0.791 122.011 122.820 -0.029 0.000 1.908 198 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 198 A C 2.018 179.756 177.584 0.256 0.000 1.181 198 A CA 2.152 54.196 52.037 0.011 0.000 0.627 198 A CB -0.880 18.000 19.000 -0.200 0.000 0.818 198 A HN 0.809 nan 8.150 nan 0.000 0.445 199 H N -0.480 118.667 119.070 0.129 0.000 2.326 199 H HA 0.115 4.670 4.556 -0.001 0.000 0.301 199 H C 2.209 177.577 175.328 0.067 0.000 1.081 199 H CA 1.798 57.932 56.048 0.144 0.000 1.334 199 H CB -0.203 29.648 29.762 0.148 0.000 1.385 199 H HN 0.391 nan 8.280 nan 0.000 0.504 200 A N 0.951 123.905 122.820 0.223 0.000 1.865 200 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 200 A C 2.428 179.992 177.584 -0.032 0.000 1.191 200 A CA 1.766 53.875 52.037 0.120 0.000 0.623 200 A CB -1.079 17.884 19.000 -0.062 0.000 0.826 200 A HN 0.498 nan 8.150 nan 0.000 0.444 201 L N -0.372 120.789 121.223 -0.103 0.000 2.349 201 L HA -0.133 4.206 4.340 -0.001 0.000 0.220 201 L C 2.652 179.264 176.870 -0.430 0.000 1.130 201 L CA 0.659 55.354 54.840 -0.241 0.000 0.791 201 L CB -0.729 41.087 42.059 -0.405 0.000 0.918 201 L HN 0.524 nan 8.230 nan 0.000 0.444 202 G N -1.068 107.458 108.800 -0.456 0.000 2.422 202 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.218 202 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.218 202 G C 1.390 175.953 174.900 -0.562 0.000 1.146 202 G CA 0.436 45.074 45.100 -0.771 0.000 0.769 202 G HN 0.385 nan 8.290 nan 0.000 0.547 203 H N 0.586 119.502 119.070 -0.256 0.000 2.372 203 H HA 0.074 4.630 4.556 -0.001 0.000 0.301 203 H C 2.803 178.066 175.328 -0.108 0.000 1.065 203 H CA 1.174 57.111 56.048 -0.185 0.000 1.364 203 H CB -0.330 29.330 29.762 -0.170 0.000 1.406 203 H HN 0.251 nan 8.280 nan 0.000 0.521 204 S N 0.569 116.300 115.700 0.053 0.000 2.528 204 S HA -0.024 4.446 4.470 -0.001 0.000 0.244 204 S C 1.878 176.678 174.600 0.334 0.000 0.982 204 S CA 0.519 58.828 58.200 0.182 0.000 0.953 204 S CB -0.071 63.238 63.200 0.181 0.000 0.754 204 S HN 0.289 nan 8.310 nan 0.000 0.529 205 L N -0.722 120.579 121.223 0.131 0.000 2.766 205 L HA 0.338 4.677 4.340 -0.001 0.000 0.242 205 L C 1.448 178.422 176.870 0.173 0.000 1.136 205 L CA 0.306 55.308 54.840 0.271 0.000 0.933 205 L CB 0.437 42.510 42.059 0.024 0.000 1.241 205 L HN 0.404 nan 8.230 nan 0.000 0.522 206 G N 0.579 109.380 108.800 0.002 0.000 2.175 206 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.182 206 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.182 206 G C -0.139 174.718 174.900 -0.073 0.000 1.003 206 G CA -0.561 44.505 45.100 -0.057 0.000 0.666 206 G HN 0.103 nan 8.290 nan 0.000 0.506 207 L N 1.309 122.466 121.223 -0.110 0.000 2.322 207 L HA 0.742 5.082 4.340 -0.001 0.000 0.279 207 L C 0.689 177.521 176.870 -0.063 0.000 1.036 207 L CA -0.676 54.097 54.840 -0.111 0.000 0.807 207 L CB 1.834 43.768 42.059 -0.208 0.000 1.226 207 L HN 0.152 nan 8.230 nan 0.000 0.433 208 S N -0.532 115.172 115.700 0.006 0.000 2.718 208 S HA 0.404 4.873 4.470 -0.001 0.000 0.292 208 S C -0.513 174.142 174.600 0.092 0.000 1.125 208 S CA -0.628 57.594 58.200 0.037 0.000 1.013 208 S CB 0.685 63.885 63.200 -0.000 0.000 1.192 208 S HN 0.510 nan 8.310 nan 0.000 0.535 209 H N 0.692 119.857 119.070 0.158 0.000 2.848 209 H HA 0.241 4.797 4.556 -0.001 0.000 0.317 209 H C 0.336 175.737 175.328 0.122 0.000 1.046 209 H CA -0.197 55.929 56.048 0.131 0.000 1.470 209 H CB 0.711 30.537 29.762 0.107 0.000 1.483 209 H HN 0.321 nan 8.280 nan 0.000 0.548 210 S N 1.543 117.425 115.700 0.304 0.000 2.601 210 S HA 0.011 4.481 4.470 -0.001 0.000 0.271 210 S C 1.413 176.192 174.600 0.299 0.000 1.305 210 S CA -0.303 58.064 58.200 0.279 0.000 1.022 210 S CB 0.760 64.145 63.200 0.308 0.000 0.940 210 S HN 0.830 nan 8.310 nan 0.000 0.525 211 T N -0.207 114.492 114.554 0.241 0.000 3.086 211 T HA 0.163 4.512 4.350 -0.001 0.000 0.250 211 T C 0.257 175.124 174.700 0.278 0.000 1.074 211 T CA -0.186 62.077 62.100 0.272 0.000 0.988 211 T CB -0.194 68.757 68.868 0.139 0.000 0.988 211 T HN 0.555 nan 8.240 nan 0.000 0.530 212 D N 2.172 122.707 120.400 0.225 0.000 2.359 212 D HA 0.070 4.710 4.640 -0.001 0.000 0.250 212 D C 1.422 177.713 176.300 -0.014 0.000 1.264 212 D CA -0.475 53.574 54.000 0.082 0.000 0.911 212 D CB 0.472 41.323 40.800 0.086 0.000 1.056 212 D HN 0.368 nan 8.370 nan 0.000 0.499 213 I N 2.581 122.971 120.570 -0.298 0.000 2.290 213 I HA -0.250 3.920 4.170 -0.001 0.000 0.253 213 I C 1.279 177.298 176.117 -0.162 0.000 1.112 213 I CA 1.892 62.814 61.300 -0.629 0.000 1.377 213 I CB 0.128 37.876 38.000 -0.421 0.000 1.060 213 I HN 0.387 nan 8.210 nan 0.000 0.428 214 G N 0.408 109.216 108.800 0.013 0.000 3.189 214 G HA2 0.503 4.463 3.960 -0.001 0.000 0.225 214 G HA3 0.503 4.463 3.960 -0.001 0.000 0.225 214 G C 0.448 175.527 174.900 0.297 0.000 1.159 214 G CA 0.321 45.597 45.100 0.293 0.000 0.763 214 G HN 0.565 nan 8.290 nan 0.000 0.549 215 A N 0.049 123.015 122.820 0.243 0.000 2.310 215 A HA 0.575 4.895 4.320 -0.001 0.000 0.299 215 A C 1.264 179.023 177.584 0.292 0.000 1.147 215 A CA -0.642 51.546 52.037 0.251 0.000 0.818 215 A CB 0.944 20.096 19.000 0.254 0.000 1.096 215 A HN 0.194 nan 8.150 nan 0.000 0.495 216 L N 1.458 122.820 121.223 0.232 0.000 2.189 216 L HA -0.143 4.196 4.340 -0.001 0.000 0.214 216 L C 1.195 178.299 176.870 0.390 0.000 1.097 216 L CA 1.198 56.185 54.840 0.245 0.000 0.764 216 L CB -0.052 42.093 42.059 0.143 0.000 0.900 216 L HN 0.692 nan 8.230 nan 0.000 0.436 217 M N -1.017 118.769 119.600 0.309 0.000 2.639 217 M HA 0.011 4.490 4.480 -0.001 0.000 0.220 217 M C -0.183 176.351 176.300 0.389 0.000 1.155 217 M CA 0.021 55.453 55.300 0.220 0.000 1.003 217 M CB -1.394 31.278 32.600 0.121 0.000 1.725 217 M HN 0.048 nan 8.290 nan 0.000 0.489 218 Y N 2.105 122.569 120.300 0.273 0.000 2.335 218 Y HA 0.223 4.773 4.550 -0.001 0.000 0.331 218 Y C -1.481 174.439 175.900 0.033 0.000 1.094 218 Y CA -1.955 56.238 58.100 0.156 0.000 1.253 218 Y CB 0.767 39.317 38.460 0.150 0.000 1.203 218 Y HN 0.081 nan 8.280 nan 0.000 0.508 219 P HA -0.106 nan 4.420 nan 0.000 0.231 219 P C -0.748 176.312 177.300 -0.401 0.000 1.154 219 P CA 1.419 64.064 63.100 -0.758 0.000 0.762 219 P CB 0.196 31.470 31.700 -0.710 0.000 0.790 220 S N -1.982 113.607 115.700 -0.185 0.000 2.536 220 S HA 0.384 4.854 4.470 -0.001 0.000 0.298 220 S C -1.066 173.588 174.600 0.090 0.000 1.083 220 S CA -0.580 57.638 58.200 0.030 0.000 0.995 220 S CB 0.960 64.274 63.200 0.190 0.000 1.058 220 S HN -0.031 nan 8.310 nan 0.000 0.488 221 Y N 2.626 122.923 120.300 -0.006 0.000 2.319 221 Y HA 0.505 5.054 4.550 -0.001 0.000 0.328 221 Y C 0.046 175.980 175.900 0.056 0.000 1.133 221 Y CA 0.144 58.261 58.100 0.028 0.000 1.265 221 Y CB 0.586 39.080 38.460 0.058 0.000 1.218 221 Y HN 0.700 nan 8.280 nan 0.000 0.508 222 T N 4.008 118.189 114.554 -0.622 0.000 3.193 222 T HA 0.299 4.648 4.350 -0.001 0.000 0.332 222 T C -1.508 172.866 174.700 -0.544 0.000 1.208 222 T CA -0.623 61.191 62.100 -0.476 0.000 1.080 222 T CB 0.619 69.176 68.868 -0.520 0.000 1.180 222 T HN 0.478 nan 8.240 nan 0.000 0.469 223 F N 3.732 123.395 119.950 -0.478 0.000 2.359 223 F HA 0.481 5.007 4.527 -0.001 0.000 0.370 223 F C 0.523 176.209 175.800 -0.191 0.000 1.077 223 F CA -1.146 56.674 58.000 -0.299 0.000 1.136 223 F CB 1.124 40.081 39.000 -0.071 0.000 1.387 223 F HN 0.690 nan 8.300 nan 0.000 0.468 224 S N 3.119 118.506 115.700 -0.520 0.000 3.208 224 S HA 0.584 5.053 4.470 -0.001 0.000 0.195 224 S C 0.991 175.324 174.600 -0.446 0.000 1.394 224 S CA -0.091 57.867 58.200 -0.404 0.000 1.127 224 S CB 0.050 63.054 63.200 -0.327 0.000 1.282 224 S HN 1.215 nan 8.310 nan 0.000 0.513 225 G N 1.369 109.812 108.800 -0.596 0.000 3.594 225 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.285 225 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.285 225 G C -0.106 174.473 174.900 -0.535 0.000 1.551 225 G CA 0.053 44.881 45.100 -0.454 0.000 1.061 225 G HN 1.104 nan 8.290 nan 0.000 0.624 226 D N 0.159 120.364 120.400 -0.326 0.000 2.198 226 D HA 0.732 5.372 4.640 -0.001 0.000 0.247 226 D C -0.031 176.171 176.300 -0.163 0.000 1.010 226 D CA 0.215 54.106 54.000 -0.182 0.000 0.880 226 D CB 2.043 nan 40.800 nan 0.000 1.209 226 D HN 1.011 nan 8.370 nan 0.000 0.451 227 V N 2.459 122.361 119.914 -0.021 0.000 2.461 227 V HA 0.497 4.617 4.120 -0.001 0.000 0.275 227 V C 0.384 176.465 176.094 -0.020 0.000 1.047 227 V CA 0.081 62.377 62.300 -0.005 0.000 0.955 227 V CB 0.403 32.271 31.823 0.074 0.000 0.988 227 V HN 0.842 nan 8.190 nan 0.000 0.471 228 Q N 4.595 124.357 119.800 -0.064 0.000 2.511 228 Q HA 0.663 5.003 4.340 -0.001 0.000 0.289 228 Q C -1.646 174.288 176.000 -0.110 0.000 1.021 228 Q CA -1.105 54.648 55.803 -0.083 0.000 0.785 228 Q CB 2.151 30.860 28.738 -0.049 0.000 1.472 228 Q HN 0.476 nan 8.270 nan 0.000 0.411 229 L N 1.582 122.709 121.223 -0.160 0.000 2.331 229 L HA 0.642 4.981 4.340 -0.001 0.000 0.278 229 L C 0.137 176.984 176.870 -0.039 0.000 1.106 229 L CA -0.674 54.066 54.840 -0.167 0.000 0.824 229 L CB 1.174 43.062 42.059 -0.285 0.000 1.142 229 L HN 0.846 nan 8.230 nan 0.000 0.443 230 A N 2.280 125.116 122.820 0.027 0.000 2.322 230 A HA 0.173 4.492 4.320 -0.001 0.000 0.269 230 A C 0.858 178.487 177.584 0.075 0.000 1.094 230 A CA -0.386 51.698 52.037 0.078 0.000 0.807 230 A CB 0.905 19.984 19.000 0.131 0.000 1.047 230 A HN 0.779 nan 8.150 nan 0.000 0.487 231 Q N 0.748 120.593 119.800 0.075 0.000 2.173 231 Q HA -0.249 4.090 4.340 -0.001 0.000 0.208 231 Q C 1.287 177.357 176.000 0.116 0.000 0.989 231 Q CA 2.818 58.668 55.803 0.078 0.000 0.872 231 Q CB -0.480 28.298 28.738 0.067 0.000 0.909 231 Q HN 0.955 nan 8.270 nan 0.000 0.420 232 D N -0.859 119.628 120.400 0.145 0.000 2.178 232 D HA -0.153 4.487 4.640 -0.001 0.000 0.201 232 D C 0.964 177.415 176.300 0.252 0.000 0.980 232 D CA 1.483 55.624 54.000 0.234 0.000 0.842 232 D CB -0.048 40.882 40.800 0.216 0.000 0.948 232 D HN 0.359 nan 8.370 nan 0.000 0.472 233 D N -0.403 120.108 120.400 0.186 0.000 2.213 233 D HA -0.031 4.609 4.640 -0.001 0.000 0.205 233 D C 2.217 178.620 176.300 0.172 0.000 0.961 233 D CA 0.366 54.490 54.000 0.208 0.000 0.853 233 D CB 0.103 41.032 40.800 0.215 0.000 0.967 233 D HN 0.391 nan 8.370 nan 0.000 0.496 234 I N 1.381 122.016 120.570 0.108 0.000 2.252 234 I HA -0.210 3.959 4.170 -0.001 0.000 0.245 234 I C 1.830 177.968 176.117 0.034 0.000 1.102 234 I CA 0.964 62.318 61.300 0.090 0.000 1.385 234 I CB -0.113 37.923 38.000 0.061 0.000 1.064 234 I HN -0.183 nan 8.210 nan 0.000 0.414 235 D N 1.052 121.467 120.400 0.026 0.000 2.144 235 D HA -0.131 4.508 4.640 -0.001 0.000 0.199 235 D C 2.151 178.176 176.300 -0.458 0.000 0.984 235 D CA 1.560 55.552 54.000 -0.013 0.000 0.834 235 D CB -0.416 40.528 40.800 0.240 0.000 0.955 235 D HN 0.402 nan 8.370 nan 0.000 0.465 236 G N 0.492 108.778 108.800 -0.858 0.000 2.396 236 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.214 236 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.214 236 G C 1.624 176.179 174.900 -0.575 0.000 1.166 236 G CA 0.099 44.254 45.100 -1.575 0.000 0.793 236 G HN 0.225 nan 8.290 nan 0.000 0.533 237 I N 0.599 121.062 120.570 -0.178 0.000 2.546 237 I HA -0.041 4.128 4.170 -0.001 0.000 0.255 237 I C 2.626 178.799 176.117 0.094 0.000 1.163 237 I CA 1.045 62.374 61.300 0.048 0.000 1.457 237 I CB -0.055 38.112 38.000 0.279 0.000 1.092 237 I HN 0.213 nan 8.210 nan 0.000 0.434 238 Q N -0.196 119.616 119.800 0.020 0.000 2.378 238 Q HA 0.040 4.380 4.340 -0.001 0.000 0.205 238 Q C 2.234 178.228 176.000 -0.009 0.000 0.954 238 Q CA 0.932 56.765 55.803 0.050 0.000 0.901 238 Q CB -0.152 28.613 28.738 0.046 0.000 0.981 238 Q HN 0.601 nan 8.270 nan 0.000 0.483 239 A N 0.929 123.685 122.820 -0.107 0.000 1.969 239 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 239 A C 1.943 179.464 177.584 -0.105 0.000 1.169 239 A CA 1.001 52.983 52.037 -0.092 0.000 0.635 239 A CB -0.304 18.606 19.000 -0.150 0.000 0.810 239 A HN 0.265 nan 8.150 nan 0.000 0.445 240 I N -2.910 117.560 120.570 -0.168 0.000 2.429 240 I HA -0.108 4.061 4.170 -0.001 0.000 0.247 240 I C 1.938 177.787 176.117 -0.447 0.000 1.099 240 I CA 1.098 62.188 61.300 -0.350 0.000 1.422 240 I CB -0.121 37.556 38.000 -0.539 0.000 1.112 240 I HN 0.360 nan 8.210 nan 0.000 0.430 241 Y N 0.612 120.911 120.300 -0.002 0.000 2.462 241 Y HA 0.450 4.999 4.550 -0.001 0.000 0.253 241 Y C 1.128 177.034 175.900 0.010 0.000 1.095 241 Y CA 0.297 58.405 58.100 0.014 0.000 1.283 241 Y CB 0.395 38.877 38.460 0.036 0.000 1.138 241 Y HN 0.172 nan 8.280 nan 0.000 0.522 242 G N 0.687 109.564 108.800 0.127 0.000 2.497 242 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.686 242 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.686 242 G C -0.826 174.127 174.900 0.089 0.000 1.288 242 G CA -1.238 43.913 45.100 0.085 0.000 0.899 242 G HN 0.054 nan 8.290 nan 0.000 0.608 243 R N -0.366 120.172 120.500 0.064 0.000 2.801 243 R HA 0.511 4.850 4.340 -0.001 0.000 0.273 243 R C 1.148 177.486 176.300 0.062 0.000 1.080 243 R CA 0.282 56.419 56.100 0.061 0.000 1.197 243 R CB 0.547 30.876 30.300 0.048 0.000 1.109 243 R HN 0.726 nan 8.270 nan 0.000 0.535 244 S N 0.136 115.872 115.700 0.059 0.000 2.576 244 S HA -0.036 4.433 4.470 -0.001 0.000 0.276 244 S C 0.731 175.357 174.600 0.042 0.000 1.339 244 S CA -0.250 57.983 58.200 0.054 0.000 1.039 244 S CB 0.893 64.125 63.200 0.054 0.000 0.902 244 S HN 0.518 nan 8.310 nan 0.000 0.516 245 Q N 2.087 121.909 119.800 0.036 0.000 2.431 245 Q HA 0.087 4.426 4.340 -0.001 0.000 0.210 245 Q C 0.231 176.249 176.000 0.030 0.000 0.958 245 Q CA 0.007 55.828 55.803 0.030 0.000 0.957 245 Q CB -0.122 28.631 28.738 0.025 0.000 1.007 245 Q HN 0.617 nan 8.270 nan 0.000 0.511 246 N N 1.558 120.278 118.700 0.033 0.000 2.497 246 N HA 0.026 4.765 4.740 -0.001 0.000 0.271 246 N C -1.600 173.928 175.510 0.030 0.000 1.142 246 N CA -1.326 51.743 53.050 0.032 0.000 0.965 246 N CB 1.122 39.629 38.487 0.034 0.000 1.077 246 N HN -0.004 nan 8.380 nan 0.000 0.462 247 P HA -0.148 nan 4.420 nan 0.000 0.216 247 P C 1.540 178.855 177.300 0.026 0.000 1.153 247 P CA 1.194 64.309 63.100 0.025 0.000 0.848 247 P CB 0.019 31.733 31.700 0.023 0.000 0.787 248 V N -2.970 116.960 119.914 0.026 0.000 2.358 248 V HA -0.096 4.023 4.120 -0.001 0.000 0.246 248 V C 0.957 177.067 176.094 0.028 0.000 1.047 248 V CA 1.459 63.774 62.300 0.026 0.000 1.035 248 V CB -1.954 29.884 31.823 0.026 0.000 0.658 248 V HN 0.206 nan 8.190 nan 0.000 0.452 249 Q N 0.236 120.054 119.800 0.030 0.000 2.418 249 Q HA -0.078 4.261 4.340 -0.001 0.000 0.290 249 Q C -2.492 173.527 176.000 0.032 0.000 1.266 249 Q CA 0.452 56.275 55.803 0.033 0.000 0.732 249 Q CB -1.856 26.902 28.738 0.034 0.000 0.850 249 Q HN 0.628 nan 8.270 nan 0.000 0.314 250 P HA 0.217 nan 4.420 nan 0.000 0.266 250 P C -0.351 176.967 177.300 0.029 0.000 1.193 250 P CA -0.030 63.087 63.100 0.028 0.000 0.770 250 P CB 0.474 32.190 31.700 0.027 0.000 0.836 251 I N 0.580 121.165 120.570 0.026 0.000 2.892 251 I HA 0.774 4.943 4.170 -0.001 0.000 0.306 251 I C -0.389 175.742 176.117 0.024 0.000 1.078 251 I CA -0.725 60.592 61.300 0.029 0.000 1.032 251 I CB 2.207 40.224 38.000 0.030 0.000 1.229 251 I HN 0.474 nan 8.210 nan 0.000 0.435 252 G N 4.440 113.258 108.800 0.030 0.000 2.574 252 G HA2 0.618 4.577 3.960 -0.001 0.000 0.299 252 G HA3 0.618 4.577 3.960 -0.001 0.000 0.299 252 G C -3.012 171.914 174.900 0.043 0.000 1.298 252 G CA -1.366 43.751 45.100 0.029 0.000 0.952 252 G HN 0.408 nan 8.290 nan 0.000 0.477 253 P HA 0.033 nan 4.420 nan 0.000 0.264 253 P C -0.677 176.671 177.300 0.081 0.000 1.193 253 P CA 0.374 63.519 63.100 0.075 0.000 0.763 253 P CB 0.980 32.738 31.700 0.097 0.000 0.810 254 Q N 1.180 121.013 119.800 0.055 0.000 2.241 254 Q HA 0.288 4.627 4.340 -0.001 0.000 0.254 254 Q C -0.003 175.965 176.000 -0.054 0.000 0.917 254 Q CA -0.452 55.357 55.803 0.010 0.000 0.919 254 Q CB 0.978 29.713 28.738 -0.006 0.000 1.237 254 Q HN 0.381 nan 8.270 nan 0.000 0.434 255 T N 4.975 119.432 114.554 -0.161 0.000 2.737 255 T HA 0.211 4.560 4.350 -0.001 0.000 0.296 255 T C -1.990 172.444 174.700 -0.443 0.000 0.922 255 T CA -1.106 60.698 62.100 -0.492 0.000 1.079 255 T CB 0.144 68.696 68.868 -0.527 0.000 0.892 255 T HN 0.415 nan 8.240 nan 0.000 0.514 256 P HA 0.299 nan 4.420 nan 0.000 0.267 256 P C -0.605 176.511 177.300 -0.307 0.000 1.200 256 P CA -0.318 62.599 63.100 -0.305 0.000 0.772 256 P CB 0.397 31.962 31.700 -0.225 0.000 0.855 257 K N 1.103 121.384 120.400 -0.199 0.000 2.358 257 K HA 0.592 4.911 4.320 -0.001 0.000 0.260 257 K C 1.216 177.731 176.600 -0.141 0.000 0.956 257 K CA -0.108 56.072 56.287 -0.177 0.000 0.834 257 K CB 1.115 33.538 32.500 -0.129 0.000 1.102 257 K HN 0.494 nan 8.250 nan 0.000 0.431 258 A N 0.593 123.289 122.820 -0.206 0.000 1.906 258 A HA -0.177 4.142 4.320 -0.001 0.000 0.222 258 A C 1.434 179.024 177.584 0.011 0.000 1.282 258 A CA 2.196 54.073 52.037 -0.267 0.000 0.675 258 A CB -0.775 17.998 19.000 -0.378 0.000 0.838 258 A HN 0.977 nan 8.150 nan 0.000 0.469 259 c N 0.314 118.924 118.600 0.017 0.000 2.494 259 c HA 0.508 5.078 4.570 -0.001 0.000 0.424 259 c C -0.203 173.905 174.090 0.029 0.000 1.188 259 c CA -0.616 55.763 56.329 0.083 0.000 1.620 259 c CB -1.514 41.033 42.510 0.062 0.000 1.706 259 c HN 0.528 nan 8.230 nan 0.000 0.543 260 D N 0.149 120.562 120.400 0.021 0.000 2.481 260 D HA 0.215 4.854 4.640 -0.001 0.000 0.246 260 D C 1.195 177.485 176.300 -0.017 0.000 1.109 260 D CA -0.224 53.767 54.000 -0.014 0.000 0.845 260 D CB 1.478 42.253 40.800 -0.042 0.000 1.160 260 D HN 0.353 nan 8.370 nan 0.000 0.534 261 S N 3.201 118.892 115.700 -0.016 0.000 2.462 261 S HA -0.209 4.261 4.470 -0.001 0.000 0.243 261 S C 1.155 175.732 174.600 -0.038 0.000 1.003 261 S CA 0.850 59.038 58.200 -0.021 0.000 0.970 261 S CB -0.190 63.000 63.200 -0.017 0.000 0.762 261 S HN 0.501 nan 8.310 nan 0.000 0.510 262 K N 0.357 120.729 120.400 -0.047 0.000 2.410 262 K HA 0.358 4.678 4.320 -0.001 0.000 0.200 262 K C -0.277 176.269 176.600 -0.090 0.000 1.023 262 K CA -0.355 55.899 56.287 -0.056 0.000 1.149 262 K CB 0.175 32.650 32.500 -0.042 0.000 0.859 262 K HN 0.258 nan 8.250 nan 0.000 0.514 263 L N 2.235 123.382 121.223 -0.127 0.000 2.361 263 L HA 0.091 4.431 4.340 -0.001 0.000 0.278 263 L C 0.252 176.878 176.870 -0.406 0.000 1.113 263 L CA 0.540 55.238 54.840 -0.237 0.000 0.849 263 L CB 0.266 42.187 42.059 -0.230 0.000 1.155 263 L HN 0.185 nan 8.230 nan 0.000 0.452 264 T N 1.319 115.637 114.554 -0.393 0.000 2.889 264 T HA 0.711 5.060 4.350 -0.001 0.000 0.278 264 T C -0.398 173.945 174.700 -0.595 0.000 0.995 264 T CA -0.617 61.262 62.100 -0.368 0.000 0.966 264 T CB 1.075 69.895 68.868 -0.079 0.000 1.237 264 T HN 0.227 nan 8.240 nan 0.000 0.591 265 F N -0.500 119.533 119.950 0.138 0.000 2.588 265 F HA 0.473 4.999 4.527 -0.001 0.000 0.310 265 F C 0.504 176.380 175.800 0.127 0.000 1.082 265 F CA -1.410 56.662 58.000 0.121 0.000 0.929 265 F CB 1.928 40.968 39.000 0.066 0.000 1.254 265 F HN 0.548 nan 8.300 nan 0.000 0.455 266 D N 0.994 121.625 120.400 0.384 0.000 2.162 266 D HA 0.391 5.031 4.640 -0.001 0.000 0.205 266 D C 0.101 176.551 176.300 0.250 0.000 0.964 266 D CA 1.294 55.455 54.000 0.267 0.000 0.847 266 D CB 0.363 41.312 40.800 0.247 0.000 0.988 266 D HN 0.543 nan 8.370 nan 0.000 0.480 267 A N -0.631 122.362 122.820 0.289 0.000 2.597 267 A HA 0.660 4.979 4.320 -0.001 0.000 0.292 267 A C -1.761 175.901 177.584 0.129 0.000 1.057 267 A CA -0.645 51.527 52.037 0.225 0.000 0.674 267 A CB 0.878 20.033 19.000 0.258 0.000 1.278 267 A HN 0.014 nan 8.150 nan 0.000 0.416 268 I N 0.336 120.882 120.570 -0.040 0.000 2.752 268 I HA 0.705 4.875 4.170 -0.001 0.000 0.295 268 I C -0.350 175.588 176.117 -0.298 0.000 1.219 268 I CA -0.485 60.572 61.300 -0.404 0.000 1.030 268 I CB 2.646 40.170 38.000 -0.793 0.000 1.259 268 I HN 0.727 nan 8.210 nan 0.000 0.423 269 T N 2.302 116.582 114.554 -0.457 0.000 2.868 269 T HA 0.561 4.910 4.350 -0.001 0.000 0.306 269 T C -0.751 173.670 174.700 -0.466 0.000 1.224 269 T CA -0.398 61.523 62.100 -0.299 0.000 1.012 269 T CB 1.774 70.564 68.868 -0.130 0.000 1.221 269 T HN 0.770 nan 8.240 nan 0.000 0.499 270 T N 1.277 115.656 114.554 -0.291 0.000 2.928 270 T HA 0.772 5.122 4.350 -0.001 0.000 0.284 270 T C -0.174 174.448 174.700 -0.129 0.000 1.008 270 T CA -0.724 61.216 62.100 -0.267 0.000 1.057 270 T CB 0.619 69.422 68.868 -0.108 0.000 1.018 270 T HN 0.540 nan 8.240 nan 0.000 0.493 271 I N 1.584 122.093 120.570 -0.101 0.000 2.540 271 I HA 0.490 4.659 4.170 -0.001 0.000 0.280 271 I C 0.698 176.813 176.117 -0.003 0.000 1.083 271 I CA -0.922 60.368 61.300 -0.016 0.000 1.080 271 I CB 1.216 39.236 38.000 0.032 0.000 1.205 271 I HN 1.084 nan 8.210 nan 0.000 0.459 272 R N 3.935 124.444 120.500 0.015 0.000 3.092 272 R HA -0.098 4.242 4.340 -0.001 0.000 0.245 272 R C 1.061 177.372 176.300 0.018 0.000 0.881 272 R CA 1.665 57.778 56.100 0.023 0.000 0.614 272 R CB -2.790 27.528 30.300 0.031 0.000 1.128 272 R HN 1.733 nan 8.270 nan 0.000 0.483 273 G N -1.418 107.393 108.800 0.019 0.000 3.079 273 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.214 273 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.214 273 G C 0.494 175.394 174.900 0.000 0.000 1.335 273 G CA 0.501 45.617 45.100 0.028 0.000 0.822 273 G HN 1.191 nan 8.290 nan 0.000 0.545 274 E N 0.110 120.292 120.200 -0.029 0.000 2.391 274 E HA 0.512 4.861 4.350 -0.001 0.000 0.255 274 E C -0.218 176.262 176.600 -0.199 0.000 1.187 274 E CA -0.083 56.275 56.400 -0.070 0.000 0.941 274 E CB 1.700 31.365 29.700 -0.058 0.000 1.010 274 E HN 0.291 nan 8.360 nan 0.000 0.458 275 V N 2.012 121.753 119.914 -0.288 0.000 2.495 275 V HA 0.328 4.447 4.120 -0.001 0.000 0.298 275 V C -0.415 175.341 176.094 -0.563 0.000 1.031 275 V CA -0.626 61.289 62.300 -0.641 0.000 0.871 275 V CB 1.503 32.692 31.823 -1.057 0.000 0.988 275 V HN 0.611 nan 8.190 nan 0.000 0.432 276 M N 5.336 124.501 119.600 -0.726 0.000 2.085 276 M HA 0.584 5.063 4.480 -0.001 0.000 0.309 276 M C -1.797 173.927 176.300 -0.959 0.000 0.947 276 M CA -0.382 54.539 55.300 -0.631 0.000 0.918 276 M CB 0.873 33.176 32.600 -0.495 0.000 1.504 276 M HN 0.532 nan 8.290 nan 0.000 0.420 277 F N 4.513 124.011 119.950 -0.753 0.000 2.404 277 F HA 0.509 5.035 4.527 -0.001 0.000 0.345 277 F C -0.500 174.903 175.800 -0.663 0.000 1.110 277 F CA -0.160 57.336 58.000 -0.840 0.000 1.130 277 F CB 0.583 38.943 39.000 -1.068 0.000 1.129 277 F HN 0.364 nan 8.300 nan 0.000 0.500 278 F N 1.614 121.613 119.950 0.081 0.000 2.450 278 F HA 0.667 5.194 4.527 -0.001 0.000 0.328 278 F C -0.161 175.812 175.800 0.288 0.000 1.068 278 F CA -1.125 56.996 58.000 0.201 0.000 1.007 278 F CB 1.727 40.818 39.000 0.151 0.000 1.251 278 F HN 0.237 nan 8.300 nan 0.000 0.492 279 K N 1.850 122.530 120.400 0.467 0.000 2.530 279 K HA 0.239 4.559 4.320 -0.001 0.000 0.328 279 K C -0.767 176.007 176.600 0.289 0.000 1.266 279 K CA -0.186 56.312 56.287 0.352 0.000 1.084 279 K CB 0.157 32.858 32.500 0.335 0.000 1.379 279 K HN 0.600 nan 8.250 nan 0.000 0.491 280 D N 1.881 122.403 120.400 0.202 0.000 4.454 280 D HA -0.275 4.364 4.640 -0.001 0.000 0.140 280 D C 0.519 176.854 176.300 0.058 0.000 0.720 280 D CA 1.868 55.946 54.000 0.130 0.000 1.158 280 D CB -0.393 40.508 40.800 0.168 0.000 0.598 280 D HN 0.705 nan 8.370 nan 0.000 0.553 281 R N 0.177 120.648 120.500 -0.048 0.000 2.334 281 R HA 0.266 4.605 4.340 -0.001 0.000 0.212 281 R C 0.567 176.573 176.300 -0.490 0.000 0.897 281 R CA 0.030 55.937 56.100 -0.321 0.000 1.056 281 R CB 0.295 30.265 30.300 -0.550 0.000 1.046 281 R HN 0.127 nan 8.270 nan 0.000 0.513 282 F N -0.262 119.666 119.950 -0.037 0.000 2.518 282 F HA 0.407 4.933 4.527 -0.001 0.000 0.338 282 F C -0.044 175.838 175.800 0.137 0.000 1.065 282 F CA -1.401 56.537 58.000 -0.102 0.000 1.012 282 F CB 0.738 39.565 39.000 -0.288 0.000 1.297 282 F HN -0.165 nan 8.300 nan 0.000 0.489 283 Y N -0.885 119.559 120.300 0.241 0.000 2.588 283 Y HA 0.815 5.364 4.550 -0.001 0.000 0.343 283 Y C -1.647 174.209 175.900 -0.073 0.000 1.065 283 Y CA -2.511 55.612 58.100 0.040 0.000 1.038 283 Y CB 1.563 40.050 38.460 0.044 0.000 1.297 283 Y HN 0.511 nan 8.280 nan 0.000 0.467 284 M N 3.974 123.623 119.600 0.081 0.000 2.124 284 M HA 0.420 4.900 4.480 -0.001 0.000 0.280 284 M C -0.960 175.379 176.300 0.066 0.000 0.954 284 M CA -0.495 54.794 55.300 -0.017 0.000 0.958 284 M CB 2.368 34.883 32.600 -0.142 0.000 1.611 284 M HN 0.808 nan 8.290 nan 0.000 0.449 285 R N 1.483 122.019 120.500 0.059 0.000 2.407 285 R HA 0.655 4.994 4.340 -0.001 0.000 0.303 285 R C -1.076 175.241 176.300 0.029 0.000 0.981 285 R CA -0.058 56.038 56.100 -0.006 0.000 0.905 285 R CB 1.750 31.991 30.300 -0.099 0.000 1.099 285 R HN 0.651 nan 8.270 nan 0.000 0.459 286 T N 1.538 116.146 114.554 0.089 0.000 2.840 286 T HA 0.341 4.691 4.350 -0.001 0.000 0.287 286 T C -0.640 174.122 174.700 0.104 0.000 0.991 286 T CA -0.313 61.875 62.100 0.147 0.000 0.964 286 T CB 0.496 69.581 68.868 0.362 0.000 0.954 286 T HN 0.789 nan 8.240 nan 0.000 0.438 287 N N 4.996 123.743 118.700 0.078 0.000 2.488 287 N HA 0.359 5.099 4.740 -0.001 0.000 0.274 287 N C -1.702 173.867 175.510 0.097 0.000 1.111 287 N CA -1.526 51.563 53.050 0.065 0.000 0.974 287 N CB 0.095 38.609 38.487 0.044 0.000 1.089 287 N HN 0.559 nan 8.380 nan 0.000 0.465 288 P HA 0.029 nan 4.420 nan 0.000 0.228 288 P C 1.133 178.485 177.300 0.087 0.000 1.151 288 P CA 1.552 64.724 63.100 0.120 0.000 0.770 288 P CB -0.109 31.663 31.700 0.120 0.000 0.786 289 F N -1.624 118.368 119.950 0.069 0.000 2.202 289 F HA 0.329 4.856 4.527 -0.001 0.000 0.266 289 F C 1.704 177.534 175.800 0.050 0.000 1.173 289 F CA 0.299 58.331 58.000 0.054 0.000 1.075 289 F CB -1.069 nan 39.000 nan 0.000 1.046 289 F HN -0.111 nan 8.300 nan 0.000 0.531 290 Y N 1.841 122.167 120.300 0.043 0.000 2.595 290 Y HA 0.615 5.164 4.550 -0.001 0.000 0.347 290 Y C -2.325 173.599 175.900 0.041 0.000 1.025 290 Y CA -3.448 54.675 58.100 0.038 0.000 1.295 290 Y CB -1.459 nan 38.460 nan 0.000 1.147 290 Y HN 0.406 nan 8.280 nan 0.000 0.515 291 P HA 0.408 nan 4.420 nan 0.000 0.260 291 P C 0.723 178.040 177.300 0.029 0.000 1.185 291 P CA 1.434 64.568 63.100 0.057 0.000 0.763 291 P CB 0.974 32.716 31.700 0.069 0.000 0.776 292 E N 0.949 121.157 120.200 0.013 0.000 2.661 292 E HA 0.250 4.599 4.350 -0.001 0.000 0.202 292 E C 0.409 176.972 176.600 -0.061 0.000 0.911 292 E CA 0.500 56.890 56.400 -0.017 0.000 1.581 292 E CB 0.176 nan 29.700 nan 0.000 1.667 292 E HN 0.184 nan 8.360 nan 0.000 0.911 293 V N 2.299 122.169 119.914 -0.074 0.000 5.931 293 V HA -0.172 3.947 4.120 -0.001 0.000 0.317 293 V C 0.182 176.161 176.094 -0.192 0.000 0.562 293 V CA 0.878 63.063 62.300 -0.191 0.000 1.035 293 V CB -2.162 29.464 31.823 -0.329 0.000 1.148 293 V HN 0.773 nan 8.190 nan 0.000 0.523 294 E N 2.361 122.489 120.200 -0.121 0.000 2.392 294 E HA 0.464 4.814 4.350 -0.001 0.000 0.264 294 E C -0.364 176.127 176.600 -0.182 0.000 1.024 294 E CA -0.550 55.786 56.400 -0.106 0.000 0.903 294 E CB 1.254 30.938 29.700 -0.027 0.000 0.963 294 E HN 0.596 nan 8.360 nan 0.000 0.432 295 L N 5.020 126.099 121.223 -0.240 0.000 2.436 295 L HA 0.582 4.922 4.340 -0.001 0.000 0.268 295 L C -1.367 175.254 176.870 -0.414 0.000 0.974 295 L CA -0.405 54.214 54.840 -0.368 0.000 0.826 295 L CB 1.861 43.716 42.059 -0.339 0.000 1.291 295 L HN 0.638 nan 8.230 nan 0.000 0.406 296 N N 2.216 120.494 118.700 -0.703 0.000 3.308 296 N HA 0.438 5.177 4.740 -0.001 0.000 0.276 296 N C -1.615 173.650 175.510 -0.408 0.000 1.533 296 N CA -0.412 52.367 53.050 -0.451 0.000 0.878 296 N CB 1.156 39.444 38.487 -0.330 0.000 1.566 296 N HN 0.367 nan 8.380 nan 0.000 0.546 297 F N 1.436 121.285 119.950 -0.168 0.000 2.389 297 F HA 0.411 4.937 4.527 -0.001 0.000 0.337 297 F C 2.155 178.042 175.800 0.145 0.000 1.112 297 F CA -0.377 57.519 58.000 -0.173 0.000 1.192 297 F CB 0.466 39.342 39.000 -0.207 0.000 1.185 297 F HN 0.433 nan 8.300 nan 0.000 0.552 298 I N 0.525 121.310 120.570 0.358 0.000 2.286 298 I HA -0.282 3.887 4.170 -0.001 0.000 0.248 298 I C 2.010 178.317 176.117 0.316 0.000 1.115 298 I CA 1.229 62.808 61.300 0.464 0.000 1.392 298 I CB -0.371 37.749 38.000 0.199 0.000 1.065 298 I HN 0.586 nan 8.210 nan 0.000 0.418 299 S N 0.215 116.016 115.700 0.169 0.000 2.402 299 S HA -0.096 4.373 4.470 -0.001 0.000 0.229 299 S C 2.028 176.682 174.600 0.089 0.000 1.021 299 S CA 0.871 59.107 58.200 0.060 0.000 0.974 299 S CB -0.172 62.998 63.200 -0.049 0.000 0.800 299 S HN 0.237 nan 8.310 nan 0.000 0.484 300 V N 0.203 120.217 119.914 0.166 0.000 2.759 300 V HA -0.041 4.079 4.120 -0.001 0.000 0.256 300 V C 1.543 177.733 176.094 0.159 0.000 1.080 300 V CA 1.417 63.807 62.300 0.151 0.000 1.101 300 V CB -0.467 31.477 31.823 0.202 0.000 0.698 300 V HN 0.540 nan 8.190 nan 0.000 0.477 301 F N -1.974 117.997 119.950 0.034 0.000 2.727 301 F HA 0.264 4.790 4.527 -0.001 0.000 0.302 301 F C 0.760 176.242 175.800 -0.530 0.000 1.107 301 F CA -0.038 57.797 58.000 -0.275 0.000 1.277 301 F CB 0.833 39.553 39.000 -0.465 0.000 1.079 301 F HN 0.102 nan 8.300 nan 0.000 0.594 302 W N 1.574 122.873 121.300 -0.001 0.000 1.590 302 W HA 0.283 4.942 4.660 -0.001 0.000 0.299 302 W C -2.109 174.291 176.519 -0.199 0.000 0.872 302 W CA -2.006 55.240 57.345 -0.165 0.000 1.961 302 W CB -0.132 29.169 29.460 -0.265 0.000 2.140 302 W HN -0.094 nan 8.180 nan 0.000 0.433 303 P HA -0.279 nan 4.420 nan 0.000 0.222 303 P C 1.307 178.529 177.300 -0.129 0.000 1.155 303 P CA 2.622 65.682 63.100 -0.067 0.000 0.890 303 P CB 0.313 31.966 31.700 -0.078 0.000 0.790 304 Q N -1.876 117.846 119.800 -0.129 0.000 2.403 304 Q HA 0.124 4.464 4.340 -0.001 0.000 0.203 304 Q C 0.607 176.426 176.000 -0.303 0.000 0.932 304 Q CA -0.037 55.657 55.803 -0.182 0.000 0.945 304 Q CB 0.024 28.695 28.738 -0.112 0.000 1.045 304 Q HN 0.329 nan 8.270 nan 0.000 0.511 305 L N 2.662 123.654 121.223 -0.386 0.000 2.399 305 L HA 0.348 4.688 4.340 -0.001 0.000 0.266 305 L C -1.954 174.587 176.870 -0.547 0.000 1.114 305 L CA -1.934 52.482 54.840 -0.707 0.000 0.804 305 L CB 0.695 42.261 42.059 -0.821 0.000 1.146 305 L HN -0.029 nan 8.230 nan 0.000 0.451 306 P HA 0.240 nan 4.420 nan 0.000 0.283 306 P C -1.375 175.718 177.300 -0.345 0.000 1.278 306 P CA -0.726 62.124 63.100 -0.418 0.000 0.834 306 P CB 1.200 32.663 31.700 -0.395 0.000 1.150 307 N N -1.014 117.558 118.700 -0.214 0.000 2.447 307 N HA 0.298 5.038 4.740 -0.001 0.000 0.271 307 N C 0.523 175.964 175.510 -0.115 0.000 1.226 307 N CA 0.121 53.080 53.050 -0.152 0.000 0.980 307 N CB 0.193 38.613 38.487 -0.112 0.000 1.206 307 N HN 0.752 nan 8.380 nan 0.000 0.558 308 G N 0.658 109.425 108.800 -0.056 0.000 2.351 308 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.297 308 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.297 308 G C -0.317 174.569 174.900 -0.023 0.000 1.054 308 G CA -0.048 45.044 45.100 -0.013 0.000 1.123 308 G HN 0.374 nan 8.290 nan 0.000 0.512 309 L N -0.378 120.817 121.223 -0.046 0.000 2.331 309 L HA 0.369 4.708 4.340 -0.001 0.000 0.278 309 L C 1.523 178.433 176.870 0.067 0.000 1.106 309 L CA -0.440 54.373 54.840 -0.045 0.000 0.824 309 L CB 0.954 42.885 42.059 -0.215 0.000 1.142 309 L HN 0.403 nan 8.230 nan 0.000 0.443 310 E N 2.074 122.346 120.200 0.119 0.000 2.042 310 E HA 0.109 4.458 4.350 -0.001 0.000 0.189 310 E C 0.363 177.068 176.600 0.174 0.000 0.974 310 E CA 0.715 57.195 56.400 0.134 0.000 0.806 310 E CB 0.247 30.009 29.700 0.102 0.000 0.769 310 E HN 0.757 nan 8.360 nan 0.000 0.451 311 A N 0.242 123.210 122.820 0.246 0.000 2.347 311 A HA 0.887 5.207 4.320 -0.001 0.000 0.301 311 A C -1.042 176.754 177.584 0.353 0.000 1.163 311 A CA -0.002 52.181 52.037 0.243 0.000 0.860 311 A CB 1.629 20.652 19.000 0.038 0.000 1.367 311 A HN 0.185 nan 8.150 nan 0.000 0.461 312 A N -1.247 121.765 122.820 0.319 0.000 2.550 312 A HA 0.643 4.963 4.320 -0.001 0.000 0.295 312 A C -1.330 176.398 177.584 0.240 0.000 1.001 312 A CA 0.046 52.198 52.037 0.192 0.000 0.660 312 A CB 0.187 19.122 19.000 -0.108 0.000 1.308 312 A HN 2.499 nan 8.150 nan 0.000 0.426 313 Y N -1.322 118.939 120.300 -0.065 0.000 2.702 313 Y HA 0.775 5.325 4.550 -0.001 0.000 0.336 313 Y C -1.004 174.868 175.900 -0.047 0.000 1.203 313 Y CA -0.552 57.526 58.100 -0.036 0.000 1.072 313 Y CB 0.684 39.153 38.460 0.015 0.000 1.327 313 Y HN 0.902 nan 8.280 nan 0.000 0.456 314 E N 1.472 121.698 120.200 0.042 0.000 2.204 314 E HA 0.499 4.848 4.350 -0.001 0.000 0.276 314 E C -2.038 174.699 176.600 0.228 0.000 0.974 314 E CA -0.913 55.487 56.400 0.001 0.000 0.815 314 E CB 1.246 30.962 29.700 0.026 0.000 1.119 314 E HN 0.605 nan 8.360 nan 0.000 0.393 315 F N 4.610 124.547 119.950 -0.021 0.000 2.564 315 F HA 0.451 4.978 4.527 -0.001 0.000 0.361 315 F C 0.439 176.269 175.800 0.050 0.000 1.161 315 F CA -0.614 57.431 58.000 0.076 0.000 1.198 315 F CB 0.338 39.392 39.000 0.091 0.000 1.424 315 F HN 0.639 nan 8.300 nan 0.000 0.517 316 A N 2.638 125.346 122.820 -0.186 0.000 1.892 316 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 316 A C 2.201 179.557 177.584 -0.381 0.000 1.188 316 A CA 2.649 54.566 52.037 -0.199 0.000 0.631 316 A CB -1.626 17.321 19.000 -0.089 0.000 0.822 316 A HN 0.753 nan 8.150 nan 0.000 0.447 317 D N -0.484 119.479 120.400 -0.728 0.000 2.370 317 D HA -0.266 4.374 4.640 -0.001 0.000 0.190 317 D C 1.706 177.759 176.300 -0.411 0.000 1.019 317 D CA 1.963 55.562 54.000 -0.668 0.000 0.869 317 D CB -0.505 nan 40.800 nan 0.000 0.944 317 D HN 0.374 nan 8.370 nan 0.000 0.456 318 R N 0.086 120.315 120.500 -0.453 0.000 2.694 318 R HA 0.271 4.610 4.340 -0.001 0.000 0.334 318 R C -0.131 176.153 176.300 -0.027 0.000 1.143 318 R CA 0.154 56.213 56.100 -0.068 0.000 1.073 318 R CB -0.774 29.614 30.300 0.146 0.000 1.366 318 R HN 0.502 nan 8.270 nan 0.000 0.577 319 D N 1.829 122.184 120.400 -0.074 0.000 2.890 319 D HA -0.210 4.430 4.640 -0.001 0.000 0.226 319 D C -0.766 175.540 176.300 0.009 0.000 1.207 319 D CA 1.246 55.232 54.000 -0.024 0.000 0.764 319 D CB -0.361 40.436 40.800 -0.005 0.000 0.948 319 D HN 0.404 nan 8.370 nan 0.000 0.404 320 E N -1.180 119.031 120.200 0.019 0.000 2.446 320 E HA 0.737 5.086 4.350 -0.001 0.000 0.276 320 E C -1.005 175.581 176.600 -0.023 0.000 0.969 320 E CA -1.154 55.258 56.400 0.020 0.000 0.800 320 E CB 2.179 31.912 29.700 0.054 0.000 1.341 320 E HN -0.033 nan 8.360 nan 0.000 0.460 321 V N 1.486 121.334 119.914 -0.110 0.000 2.733 321 V HA 0.490 4.610 4.120 -0.001 0.000 0.306 321 V C -0.966 174.826 176.094 -0.504 0.000 1.084 321 V CA -1.002 61.119 62.300 -0.298 0.000 0.905 321 V CB 1.842 33.563 31.823 -0.171 0.000 1.010 321 V HN 0.544 nan 8.190 nan 0.000 0.424 322 R N 3.434 123.459 120.500 -0.791 0.000 2.562 322 R HA 0.757 5.097 4.340 -0.001 0.000 0.298 322 R C -1.745 174.018 176.300 -0.894 0.000 0.961 322 R CA -0.434 55.269 56.100 -0.661 0.000 0.881 322 R CB 2.142 32.226 30.300 -0.361 0.000 1.159 322 R HN 0.543 nan 8.270 nan 0.000 0.450 323 F N 1.534 121.275 119.950 -0.348 0.000 2.551 323 F HA 0.529 5.056 4.527 -0.001 0.000 0.316 323 F C -0.460 175.200 175.800 -0.233 0.000 1.089 323 F CA -0.877 56.979 58.000 -0.240 0.000 0.915 323 F CB 1.541 40.294 39.000 -0.412 0.000 1.186 323 F HN 0.290 nan 8.300 nan 0.000 0.456 324 F N 1.533 121.667 119.950 0.307 0.000 2.520 324 F HA 0.653 5.179 4.527 -0.001 0.000 0.322 324 F C -0.410 175.537 175.800 0.246 0.000 1.103 324 F CA -1.063 57.114 58.000 0.295 0.000 0.926 324 F CB 2.288 41.386 39.000 0.163 0.000 1.154 324 F HN 0.232 nan 8.300 nan 0.000 0.453 325 K N 2.101 122.771 120.400 0.450 0.000 2.731 325 K HA 0.569 4.889 4.320 -0.001 0.000 0.257 325 K C 0.015 176.755 176.600 0.233 0.000 1.032 325 K CA 0.381 56.852 56.287 0.306 0.000 0.983 325 K CB 0.994 33.690 32.500 0.327 0.000 1.248 325 K HN 0.925 nan 8.250 nan 0.000 0.484 326 G N 3.418 112.311 108.800 0.156 0.000 2.509 326 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.259 326 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.259 326 G C -0.130 174.829 174.900 0.098 0.000 1.169 326 G CA 0.276 45.448 45.100 0.120 0.000 0.953 326 G HN 0.888 nan 8.290 nan 0.000 0.563 327 N N 0.834 119.538 118.700 0.006 0.000 2.295 327 N HA 0.362 5.102 4.740 -0.001 0.000 0.221 327 N C 0.167 175.565 175.510 -0.186 0.000 1.129 327 N CA 0.349 53.298 53.050 -0.168 0.000 0.836 327 N CB 0.677 39.005 38.487 -0.265 0.000 1.040 327 N HN 0.480 nan 8.380 nan 0.000 0.494 328 K N 0.502 120.853 120.400 -0.080 0.000 2.156 328 K HA 0.400 4.719 4.320 -0.001 0.000 0.254 328 K C -1.543 174.963 176.600 -0.157 0.000 0.950 328 K CA -0.771 55.372 56.287 -0.240 0.000 0.849 328 K CB 1.195 33.453 32.500 -0.403 0.000 1.100 328 K HN 0.274 nan 8.250 nan 0.000 0.434 329 Y N 1.388 121.375 120.300 -0.522 0.000 2.396 329 Y HA 0.515 5.065 4.550 -0.001 0.000 0.332 329 Y C -1.725 173.933 175.900 -0.403 0.000 1.034 329 Y CA -0.817 56.994 58.100 -0.482 0.000 1.057 329 Y CB 1.086 39.306 38.460 -0.399 0.000 1.220 329 Y HN 0.510 nan 8.280 nan 0.000 0.440 330 W N 5.269 126.177 121.300 -0.654 0.000 2.520 330 W HA 0.741 5.400 4.660 -0.001 0.000 0.323 330 W C -0.813 175.205 176.519 -0.835 0.000 1.062 330 W CA -1.180 55.820 57.345 -0.576 0.000 1.215 330 W CB 2.220 31.490 29.460 -0.317 0.000 1.340 330 W HN 0.892 nan 8.180 nan 0.000 0.516 331 A N 3.443 125.725 122.820 -0.897 0.000 2.258 331 A HA 0.635 4.955 4.320 -0.001 0.000 0.316 331 A C -0.914 176.351 177.584 -0.532 0.000 1.279 331 A CA -0.448 51.036 52.037 -0.922 0.000 0.876 331 A CB 0.864 18.906 19.000 -1.597 0.000 1.170 331 A HN 0.352 nan 8.150 nan 0.000 0.520 332 V N 2.861 122.633 119.914 -0.236 0.000 2.513 332 V HA 0.396 4.515 4.120 -0.001 0.000 0.299 332 V C 0.036 176.127 176.094 -0.005 0.000 1.035 332 V CA -0.474 61.786 62.300 -0.067 0.000 0.889 332 V CB 1.731 33.586 31.823 0.053 0.000 0.988 332 V HN 0.939 nan 8.190 nan 0.000 0.440 333 Q N 2.843 122.656 119.800 0.021 0.000 2.394 333 Q HA 0.515 4.854 4.340 -0.001 0.000 0.259 333 Q C 0.854 176.906 176.000 0.087 0.000 1.021 333 Q CA 0.597 56.422 55.803 0.038 0.000 0.805 333 Q CB 1.040 29.781 28.738 0.005 0.000 1.226 333 Q HN 1.091 nan 8.270 nan 0.000 0.476 334 G N 3.476 112.357 108.800 0.135 0.000 3.274 334 G HA2 -0.398 3.561 3.960 -0.001 0.000 0.313 334 G HA3 -0.398 3.561 3.960 -0.001 0.000 0.313 334 G C 0.503 175.537 174.900 0.223 0.000 1.295 334 G CA 0.714 45.894 45.100 0.133 0.000 1.004 334 G HN 0.634 nan 8.290 nan 0.000 0.614 335 Q N 0.410 120.253 119.800 0.071 0.000 2.113 335 Q HA 0.219 4.559 4.340 -0.001 0.000 0.225 335 Q C -0.060 175.995 176.000 0.091 0.000 0.786 335 Q CA -0.338 55.471 55.803 0.009 0.000 0.989 335 Q CB 0.847 29.315 28.738 -0.450 0.000 1.174 335 Q HN 0.470 nan 8.270 nan 0.000 0.470 336 N N 1.034 119.772 118.700 0.064 0.000 2.456 336 N HA 0.204 4.943 4.740 -0.001 0.000 0.288 336 N C -0.775 174.757 175.510 0.038 0.000 1.059 336 N CA -0.081 52.989 53.050 0.032 0.000 0.946 336 N CB 2.277 40.767 38.487 0.005 0.000 1.150 336 N HN -0.125 nan 8.380 nan 0.000 0.479 337 V N 3.979 123.909 119.914 0.026 0.000 2.389 337 V HA 0.161 4.281 4.120 -0.001 0.000 0.264 337 V C 0.952 177.054 176.094 0.013 0.000 1.049 337 V CA -0.541 61.767 62.300 0.013 0.000 0.932 337 V CB 0.211 32.082 31.823 0.080 0.000 1.011 337 V HN 0.475 nan 8.190 nan 0.000 0.475 338 L N 3.931 125.115 121.223 -0.065 0.000 2.536 338 L HA 0.078 4.417 4.340 -0.001 0.000 0.294 338 L C 1.461 178.433 176.870 0.170 0.000 1.257 338 L CA 0.444 55.284 54.840 0.001 0.000 0.850 338 L CB -0.159 41.829 42.059 -0.118 0.000 1.105 338 L HN 0.940 nan 8.230 nan 0.000 0.517 339 H N 0.933 120.086 119.070 0.137 0.000 3.034 339 H HA 0.394 4.950 4.556 -0.001 0.000 0.324 339 H C 1.298 176.703 175.328 0.129 0.000 1.015 339 H CA 0.072 56.189 56.048 0.114 0.000 1.429 339 H CB 0.400 nan 29.762 nan 0.000 1.429 339 H HN 0.917 nan 8.280 nan 0.000 0.585 340 G N 0.331 109.149 108.800 0.030 0.000 2.238 340 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.217 340 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.217 340 G C 0.034 174.746 174.900 -0.314 0.000 0.996 340 G CA 0.277 45.288 45.100 -0.148 0.000 0.632 340 G HN 0.893 nan 8.290 nan 0.000 0.503 341 Y N 2.642 122.852 120.300 -0.150 0.000 2.354 341 Y HA 0.575 5.124 4.550 -0.001 0.000 0.322 341 Y C -1.142 174.607 175.900 -0.251 0.000 1.253 341 Y CA -1.822 56.115 58.100 -0.270 0.000 1.272 341 Y CB 0.514 38.793 38.460 -0.302 0.000 1.255 341 Y HN 0.048 nan 8.280 nan 0.000 0.500 342 P HA 0.256 nan 4.420 nan 0.000 0.274 342 P C -1.349 175.609 177.300 -0.570 0.000 1.246 342 P CA -0.485 62.104 63.100 -0.852 0.000 0.795 342 P CB 1.391 31.993 31.700 -1.829 0.000 1.006 343 K N -0.005 120.092 120.400 -0.505 0.000 2.444 343 K HA 0.330 4.649 4.320 -0.001 0.000 0.252 343 K C -0.712 175.764 176.600 -0.207 0.000 0.993 343 K CA -0.787 55.305 56.287 -0.325 0.000 0.847 343 K CB 1.172 33.487 32.500 -0.309 0.000 1.340 343 K HN 0.498 nan 8.250 nan 0.000 0.446 344 D N 0.205 120.498 120.400 -0.178 0.000 2.304 344 D HA 0.067 4.706 4.640 -0.001 0.000 0.250 344 D C 1.141 177.327 176.300 -0.190 0.000 1.107 344 D CA -0.560 53.314 54.000 -0.211 0.000 0.885 344 D CB 0.540 41.233 40.800 -0.179 0.000 1.192 344 D HN 0.595 nan 8.370 nan 0.000 0.436 345 I N -0.888 119.519 120.570 -0.270 0.000 2.916 345 I HA -0.185 3.985 4.170 -0.001 0.000 0.267 345 I C 0.788 176.887 176.117 -0.029 0.000 1.263 345 I CA 0.566 61.814 61.300 -0.087 0.000 1.471 345 I CB -0.616 37.394 38.000 0.015 0.000 1.089 345 I HN 0.431 nan 8.210 nan 0.000 0.468 346 Y N 2.091 122.427 120.300 0.060 0.000 2.220 346 Y HA -0.147 4.402 4.550 -0.001 0.000 0.291 346 Y C 2.993 178.876 175.900 -0.029 0.000 1.129 346 Y CA 0.949 59.067 58.100 0.030 0.000 1.161 346 Y CB -0.194 38.273 38.460 0.012 0.000 0.997 346 Y HN 0.342 nan 8.280 nan 0.000 0.522 347 S N -1.780 113.962 115.700 0.070 0.000 2.524 347 S HA 0.001 4.470 4.470 -0.001 0.000 0.216 347 S C 1.647 176.178 174.600 -0.116 0.000 0.987 347 S CA 0.482 58.674 58.200 -0.013 0.000 0.909 347 S CB -0.077 63.110 63.200 -0.021 0.000 0.781 347 S HN 0.166 nan 8.310 nan 0.000 0.521 348 S N 0.997 116.574 115.700 -0.205 0.000 2.371 348 S HA 0.303 4.772 4.470 -0.001 0.000 0.221 348 S C 0.669 174.804 174.600 -0.775 0.000 1.036 348 S CA 0.659 58.571 58.200 -0.480 0.000 0.965 348 S CB -0.308 62.522 63.200 -0.618 0.000 0.845 348 S HN 0.614 nan 8.310 nan 0.000 0.475 349 F N 0.575 120.252 119.950 -0.455 0.000 2.706 349 F HA 0.393 4.919 4.527 -0.001 0.000 0.313 349 F C 1.322 176.858 175.800 -0.440 0.000 1.096 349 F CA -0.125 57.472 58.000 -0.670 0.000 1.219 349 F CB 0.373 38.579 39.000 -1.323 0.000 1.051 349 F HN 0.238 nan 8.300 nan 0.000 0.568 350 G N 1.264 109.983 108.800 -0.134 0.000 2.351 350 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.297 350 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.297 350 G C -0.371 174.471 174.900 -0.097 0.000 1.054 350 G CA -0.329 44.746 45.100 -0.041 0.000 1.123 350 G HN 0.113 nan 8.290 nan 0.000 0.512 351 F N 0.790 120.741 119.950 0.002 0.000 2.440 351 F HA 0.679 5.206 4.527 -0.001 0.000 0.328 351 F C -1.256 174.495 175.800 -0.081 0.000 1.070 351 F CA -2.586 55.300 58.000 -0.189 0.000 1.011 351 F CB 1.637 40.493 39.000 -0.239 0.000 1.226 351 F HN 0.063 nan 8.300 nan 0.000 0.491 352 P HA 0.275 nan 4.420 nan 0.000 0.290 352 P C 0.299 177.482 177.300 -0.195 0.000 1.276 352 P CA -0.270 62.815 63.100 -0.024 0.000 0.808 352 P CB 1.179 32.940 31.700 0.101 0.000 0.966 353 R N 2.462 122.715 120.500 -0.413 0.000 2.178 353 R HA -0.226 4.113 4.340 -0.001 0.000 0.257 353 R C 1.965 178.107 176.300 -0.262 0.000 1.163 353 R CA 3.006 58.735 56.100 -0.618 0.000 0.981 353 R CB -2.688 27.364 30.300 -0.413 0.000 0.878 353 R HN 0.761 nan 8.270 nan 0.000 0.454 354 T N -2.510 111.968 114.554 -0.127 0.000 2.946 354 T HA 0.100 4.450 4.350 -0.001 0.000 0.271 354 T C 0.832 175.499 174.700 -0.054 0.000 1.104 354 T CA 0.904 62.973 62.100 -0.051 0.000 1.114 354 T CB -0.319 68.552 68.868 0.004 0.000 0.867 354 T HN 0.246 nan 8.240 nan 0.000 0.513 355 V N 2.230 122.094 119.914 -0.084 0.000 2.348 355 V HA 0.313 4.433 4.120 -0.001 0.000 0.270 355 V C 0.634 176.703 176.094 -0.042 0.000 1.037 355 V CA -0.734 61.464 62.300 -0.170 0.000 0.872 355 V CB 1.187 32.760 31.823 -0.416 0.000 1.002 355 V HN 0.280 nan 8.190 nan 0.000 0.464 356 K N 3.511 123.863 120.400 -0.080 0.000 2.400 356 K HA 0.179 4.498 4.320 -0.001 0.000 0.194 356 K C 0.566 177.212 176.600 0.076 0.000 1.033 356 K CA 0.476 56.804 56.287 0.068 0.000 1.021 356 K CB -0.007 32.568 32.500 0.124 0.000 0.808 356 K HN 0.963 nan 8.250 nan 0.000 0.505 357 H N -2.752 116.264 119.070 -0.090 0.000 2.904 357 H HA 0.314 4.869 4.556 -0.001 0.000 0.290 357 H C -1.298 173.900 175.328 -0.218 0.000 1.437 357 H CA -1.046 54.931 56.048 -0.117 0.000 1.147 357 H CB 0.139 29.885 29.762 -0.026 0.000 1.824 357 H HN -0.209 nan 8.280 nan 0.000 0.505 358 I N 0.742 121.293 120.570 -0.032 0.000 2.822 358 I HA 0.192 4.361 4.170 -0.001 0.000 0.312 358 I C 0.482 176.661 176.117 0.105 0.000 1.011 358 I CA -0.209 60.988 61.300 -0.173 0.000 1.105 358 I CB 1.362 39.076 38.000 -0.476 0.000 1.291 358 I HN 0.612 nan 8.210 nan 0.000 0.474 359 D N 1.575 122.031 120.400 0.093 0.000 2.431 359 D HA 0.537 5.177 4.640 -0.001 0.000 0.227 359 D C -0.179 176.203 176.300 0.137 0.000 1.030 359 D CA 0.588 54.681 54.000 0.154 0.000 0.897 359 D CB 0.771 41.666 40.800 0.157 0.000 1.058 359 D HN 0.553 nan 8.370 nan 0.000 0.500 360 A N -0.388 122.530 122.820 0.163 0.000 2.567 360 A HA 0.766 5.085 4.320 -0.001 0.000 0.291 360 A C -1.748 175.988 177.584 0.254 0.000 1.048 360 A CA -0.115 52.023 52.037 0.169 0.000 0.661 360 A CB 0.927 19.981 19.000 0.090 0.000 1.288 360 A HN 0.162 nan 8.150 nan 0.000 0.424 361 A N 0.395 123.312 122.820 0.161 0.000 2.604 361 A HA 0.863 5.182 4.320 -0.001 0.000 0.295 361 A C -1.590 175.957 177.584 -0.061 0.000 1.067 361 A CA -0.266 51.787 52.037 0.027 0.000 0.683 361 A CB 1.452 20.444 19.000 -0.014 0.000 1.281 361 A HN 2.399 nan 8.150 nan 0.000 0.407 362 L N -1.277 119.791 121.223 -0.258 0.000 2.505 362 L HA 0.876 5.216 4.340 -0.001 0.000 0.259 362 L C -0.795 175.909 176.870 -0.276 0.000 0.952 362 L CA -0.455 54.257 54.840 -0.213 0.000 0.840 362 L CB 0.714 42.563 42.059 -0.351 0.000 1.358 362 L HN 0.749 nan 8.230 nan 0.000 0.409 363 S N 0.990 116.642 115.700 -0.079 0.000 2.501 363 S HA 0.568 5.038 4.470 -0.001 0.000 0.301 363 S C -0.473 174.209 174.600 0.136 0.000 1.096 363 S CA -0.428 57.780 58.200 0.013 0.000 1.063 363 S CB 1.231 64.575 63.200 0.241 0.000 1.042 363 S HN 0.725 nan 8.310 nan 0.000 0.494 364 E N 2.588 122.912 120.200 0.206 0.000 2.289 364 E HA 0.267 4.617 4.350 -0.001 0.000 0.278 364 E C 1.493 178.255 176.600 0.269 0.000 1.032 364 E CA 0.084 56.659 56.400 0.291 0.000 0.854 364 E CB 0.900 30.820 29.700 0.367 0.000 1.046 364 E HN 0.836 nan 8.360 nan 0.000 0.409 365 E N 4.115 124.465 120.200 0.250 0.000 2.068 365 E HA -0.233 4.116 4.350 -0.001 0.000 0.207 365 E C 0.620 177.336 176.600 0.193 0.000 1.032 365 E CA 1.660 58.184 56.400 0.207 0.000 0.839 365 E CB -0.386 nan 29.700 nan 0.000 0.758 365 E HN 0.458 nan 8.360 nan 0.000 0.457 366 N N -0.332 118.474 118.700 0.178 0.000 2.813 366 N HA 0.218 4.957 4.740 -0.001 0.000 0.282 366 N C 0.049 175.646 175.510 0.145 0.000 1.748 366 N CA 0.754 53.892 53.050 0.147 0.000 0.860 366 N CB 1.459 40.006 38.487 0.100 0.000 1.204 366 N HN 0.552 nan 8.380 nan 0.000 0.490 367 T N -4.893 109.772 114.554 0.185 0.000 3.200 367 T HA 0.176 4.526 4.350 -0.001 0.000 0.259 367 T C 1.114 175.928 174.700 0.190 0.000 0.855 367 T CA 0.705 62.902 62.100 0.160 0.000 0.865 367 T CB 0.299 69.271 68.868 0.173 0.000 1.270 367 T HN 0.269 nan 8.240 nan 0.000 0.563 368 G N 1.357 110.333 108.800 0.292 0.000 2.143 368 G HA2 0.203 4.162 3.960 -0.001 0.000 0.248 368 G HA3 0.203 4.162 3.960 -0.001 0.000 0.248 368 G C 0.072 175.094 174.900 0.204 0.000 0.991 368 G CA 0.716 46.059 45.100 0.405 0.000 0.689 368 G HN 1.220 nan 8.290 nan 0.000 0.522 369 K N -0.309 120.161 120.400 0.117 0.000 2.203 369 K HA 0.910 5.230 4.320 -0.001 0.000 0.251 369 K C -0.135 176.378 176.600 -0.144 0.000 0.944 369 K CA 0.188 56.440 56.287 -0.058 0.000 0.829 369 K CB 1.696 nan 32.500 nan 0.000 1.125 369 K HN 0.672 nan 8.250 nan 0.000 0.430 370 T N 2.451 116.800 114.554 -0.341 0.000 2.906 370 T HA 0.413 4.762 4.350 -0.001 0.000 0.302 370 T C -1.218 172.965 174.700 -0.860 0.000 1.002 370 T CA -0.262 61.476 62.100 -0.604 0.000 0.988 370 T CB -0.097 68.246 68.868 -0.875 0.000 0.972 370 T HN 0.417 nan 8.240 nan 0.000 0.447 371 Y N 2.528 122.425 120.300 -0.671 0.000 2.359 371 Y HA 0.492 5.042 4.550 -0.001 0.000 0.334 371 Y C -0.051 175.359 175.900 -0.816 0.000 1.058 371 Y CA -0.893 56.839 58.100 -0.612 0.000 1.244 371 Y CB 0.275 38.419 38.460 -0.528 0.000 1.187 371 Y HN 0.493 nan 8.280 nan 0.000 0.510 372 F N 3.377 123.189 119.950 -0.230 0.000 2.458 372 F HA 0.446 4.973 4.527 -0.001 0.000 0.336 372 F C -0.887 174.786 175.800 -0.211 0.000 1.114 372 F CA -1.578 56.283 58.000 -0.232 0.000 0.987 372 F CB 0.742 39.674 39.000 -0.113 0.000 1.130 372 F HN 0.250 nan 8.300 nan 0.000 0.458 373 F N 3.025 123.113 119.950 0.231 0.000 2.361 373 F HA 0.429 4.955 4.527 -0.001 0.000 0.364 373 F C 0.026 175.883 175.800 0.094 0.000 1.120 373 F CA -0.877 57.255 58.000 0.219 0.000 1.102 373 F CB 1.135 40.221 39.000 0.144 0.000 1.183 373 F HN 0.012 nan 8.300 nan 0.000 0.476 374 V N 5.102 125.160 119.914 0.240 0.000 2.174 374 V HA 0.531 4.650 4.120 -0.001 0.000 0.259 374 V C 0.728 176.887 176.094 0.107 0.000 1.261 374 V CA 0.374 62.697 62.300 0.039 0.000 1.137 374 V CB -0.703 31.080 31.823 -0.067 0.000 1.290 374 V HN 1.107 nan 8.190 nan 0.000 0.486 375 A N 4.287 127.180 122.820 0.120 0.000 4.853 375 A HA -0.369 3.950 4.320 -0.001 0.000 0.299 375 A C 1.638 179.317 177.584 0.160 0.000 2.071 375 A CA 1.808 53.914 52.037 0.114 0.000 0.716 375 A CB -1.626 nan 19.000 nan 0.000 1.237 375 A HN 0.808 nan 8.150 nan 0.000 0.351 376 N N 0.090 118.884 118.700 0.157 0.000 2.402 376 N HA 0.129 4.868 4.740 -0.001 0.000 0.174 376 N C 0.606 176.259 175.510 0.238 0.000 1.027 376 N CA 1.676 54.828 53.050 0.169 0.000 0.891 376 N CB -0.025 38.536 38.487 0.122 0.000 1.016 376 N HN 0.709 nan 8.380 nan 0.000 0.439 377 K N -1.035 119.521 120.400 0.259 0.000 2.245 377 K HA 0.300 4.620 4.320 -0.001 0.000 0.234 377 K C -1.313 175.549 176.600 0.437 0.000 1.021 377 K CA -0.891 55.562 56.287 0.277 0.000 0.898 377 K CB 1.321 33.915 32.500 0.157 0.000 1.163 377 K HN 0.110 nan 8.250 nan 0.000 0.459 378 Y N -1.737 118.725 120.300 0.269 0.000 2.504 378 Y HA 0.593 5.142 4.550 -0.001 0.000 0.344 378 Y C -2.122 173.929 175.900 0.252 0.000 1.023 378 Y CA -1.347 56.886 58.100 0.221 0.000 1.020 378 Y CB 0.926 39.346 38.460 -0.067 0.000 1.282 378 Y HN 0.458 nan 8.280 nan 0.000 0.454 379 W N 3.353 124.727 121.300 0.125 0.000 2.666 379 W HA 0.737 5.396 4.660 -0.001 0.000 0.334 379 W C -0.304 176.131 176.519 -0.140 0.000 1.051 379 W CA -1.093 56.289 57.345 0.062 0.000 1.224 379 W CB 1.784 31.438 29.460 0.324 0.000 1.405 379 W HN 0.501 nan 8.180 nan 0.000 0.513 380 R N 1.853 122.084 120.500 -0.448 0.000 2.407 380 R HA 0.438 4.778 4.340 -0.001 0.000 0.303 380 R C -1.597 174.574 176.300 -0.214 0.000 0.981 380 R CA -1.072 54.617 56.100 -0.686 0.000 0.905 380 R CB 1.610 31.058 30.300 -1.420 0.000 1.099 380 R HN 0.616 nan 8.270 nan 0.000 0.459 381 Y N 1.511 121.613 120.300 -0.331 0.000 2.361 381 Y HA 0.177 4.726 4.550 -0.001 0.000 0.337 381 Y C -0.981 174.833 175.900 -0.143 0.000 0.965 381 Y CA -0.955 57.065 58.100 -0.134 0.000 1.091 381 Y CB 1.623 40.090 38.460 0.012 0.000 1.182 381 Y HN 0.576 nan 8.280 nan 0.000 0.450 382 D N 4.368 124.521 120.400 -0.410 0.000 2.316 382 D HA 0.126 4.765 4.640 -0.001 0.000 0.245 382 D C 0.646 176.773 176.300 -0.288 0.000 1.171 382 D CA -0.038 53.822 54.000 -0.234 0.000 0.856 382 D CB 1.108 41.812 40.800 -0.160 0.000 1.090 382 D HN 0.587 nan 8.370 nan 0.000 0.476 383 E N 2.727 122.908 120.200 -0.031 0.000 2.031 383 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 383 E C 1.120 177.662 176.600 -0.098 0.000 0.994 383 E CA 1.248 57.597 56.400 -0.084 0.000 0.800 383 E CB -0.252 29.231 29.700 -0.362 0.000 0.752 383 E HN 0.706 nan 8.360 nan 0.000 0.447 384 Y N 0.288 120.617 120.300 0.048 0.000 2.583 384 Y HA 0.017 4.567 4.550 -0.001 0.000 0.293 384 Y C 1.476 177.385 175.900 0.015 0.000 1.157 384 Y CA 0.578 58.726 58.100 0.080 0.000 1.315 384 Y CB 0.417 38.942 38.460 0.107 0.000 1.021 384 Y HN -0.153 nan 8.280 nan 0.000 0.536 385 K N 0.758 121.195 120.400 0.062 0.000 3.146 385 K HA 0.234 4.553 4.320 -0.001 0.000 0.168 385 K C -1.008 175.530 176.600 -0.103 0.000 1.075 385 K CA -0.329 55.959 56.287 0.001 0.000 0.843 385 K CB 0.183 32.689 32.500 0.009 0.000 1.002 385 K HN 0.076 nan 8.250 nan 0.000 0.597 386 R N 1.408 121.849 120.500 -0.098 0.000 2.419 386 R HA 0.194 4.533 4.340 -0.001 0.000 0.305 386 R C -0.816 175.328 176.300 -0.261 0.000 1.242 386 R CA 0.058 56.057 56.100 -0.167 0.000 1.105 386 R CB 0.862 31.143 30.300 -0.032 0.000 1.116 386 R HN 0.396 nan 8.270 nan 0.000 0.523 387 S N 2.083 117.357 115.700 -0.710 0.000 2.710 387 S HA 0.182 4.651 4.470 -0.001 0.000 0.274 387 S C -1.533 172.720 174.600 -0.579 0.000 1.029 387 S CA -0.915 57.014 58.200 -0.452 0.000 0.864 387 S CB 0.677 63.771 63.200 -0.178 0.000 1.103 387 S HN 0.411 nan 8.310 nan 0.000 0.460 388 M N 2.997 122.504 119.600 -0.154 0.000 2.217 388 M HA 0.364 4.843 4.480 -0.001 0.000 0.354 388 M C 0.053 176.356 176.300 0.006 0.000 1.225 388 M CA 0.212 55.516 55.300 0.007 0.000 1.137 388 M CB 0.143 32.873 32.600 0.217 0.000 1.576 388 M HN 0.688 nan 8.290 nan 0.000 0.461 389 D N 4.990 125.415 120.400 0.041 0.000 2.111 389 D HA -0.019 4.620 4.640 -0.001 0.000 0.232 389 D C -2.224 174.138 176.300 0.104 0.000 1.380 389 D CA 0.064 54.122 54.000 0.097 0.000 0.916 389 D CB -0.521 40.420 40.800 0.234 0.000 1.377 389 D HN 0.427 nan 8.370 nan 0.000 0.536 390 P HA -0.034 nan 4.420 nan 0.000 0.250 390 P C 0.293 177.625 177.300 0.053 0.000 1.095 390 P CA 1.564 64.673 63.100 0.015 0.000 0.774 390 P CB -0.425 31.246 31.700 -0.049 0.000 0.678 391 G N 2.357 111.164 108.800 0.012 0.000 2.323 391 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.292 391 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.292 391 G C 0.210 174.965 174.900 -0.241 0.000 1.040 391 G CA -0.165 44.870 45.100 -0.108 0.000 0.942 391 G HN 0.551 nan 8.290 nan 0.000 0.506 392 Y N -0.717 119.393 120.300 -0.317 0.000 2.584 392 Y HA 0.325 4.875 4.550 -0.001 0.000 0.254 392 Y C -1.525 173.862 175.900 -0.856 0.000 1.177 392 Y CA -1.574 56.267 58.100 -0.432 0.000 1.216 392 Y CB 0.974 39.310 38.460 -0.206 0.000 1.172 392 Y HN 0.234 nan 8.280 nan 0.000 0.529 393 P HA -0.004 nan 4.420 nan 0.000 0.262 393 P C 0.180 177.127 177.300 -0.588 0.000 1.647 393 P CA 0.222 62.572 63.100 -1.251 0.000 0.865 393 P CB -0.244 30.840 31.700 -1.026 0.000 1.834 394 K N 0.528 120.609 120.400 -0.533 0.000 2.191 394 K HA 0.168 4.487 4.320 -0.001 0.000 0.244 394 K C 0.769 177.264 176.600 -0.175 0.000 1.083 394 K CA 0.790 56.846 56.287 -0.385 0.000 0.800 394 K CB 0.118 32.290 32.500 -0.547 0.000 1.088 394 K HN 0.083 nan 8.250 nan 0.000 0.525 395 M N 1.595 121.208 119.600 0.022 0.000 2.181 395 M HA 0.250 4.729 4.480 -0.001 0.000 0.323 395 M C 0.799 177.345 176.300 0.410 0.000 1.004 395 M CA -0.192 55.222 55.300 0.190 0.000 0.941 395 M CB 1.078 33.763 32.600 0.140 0.000 1.579 395 M HN 0.511 nan 8.290 nan 0.000 0.427 396 I N 2.031 122.898 120.570 0.496 0.000 2.163 396 I HA -0.293 3.877 4.170 -0.001 0.000 0.243 396 I C 2.280 178.592 176.117 0.325 0.000 1.085 396 I CA 1.725 63.368 61.300 0.572 0.000 1.347 396 I CB -0.285 37.988 38.000 0.455 0.000 1.044 396 I HN 0.843 nan 8.210 nan 0.000 0.408 397 A N 0.124 123.072 122.820 0.213 0.000 1.940 397 A HA -0.315 4.005 4.320 -0.001 0.000 0.219 397 A C 2.194 179.862 177.584 0.140 0.000 1.176 397 A CA 2.347 54.460 52.037 0.128 0.000 0.631 397 A CB -0.943 18.120 19.000 0.105 0.000 0.814 397 A HN 0.569 nan 8.150 nan 0.000 0.446 398 H N 0.325 119.443 119.070 0.079 0.000 2.261 398 H HA -0.080 4.475 4.556 -0.001 0.000 0.301 398 H C 1.523 176.860 175.328 0.016 0.000 1.067 398 H CA 1.924 57.997 56.048 0.043 0.000 1.297 398 H CB -0.265 29.520 29.762 0.038 0.000 1.377 398 H HN 0.405 nan 8.280 nan 0.000 0.492 399 D N -0.476 119.795 120.400 -0.214 0.000 2.178 399 D HA -0.108 4.531 4.640 -0.001 0.000 0.202 399 D C -0.144 175.798 176.300 -0.598 0.000 0.974 399 D CA 0.834 54.570 54.000 -0.441 0.000 0.841 399 D CB 0.057 40.735 40.800 -0.203 0.000 0.953 399 D HN 0.272 nan 8.370 nan 0.000 0.478 400 F N 0.960 120.824 119.950 -0.144 0.000 2.366 400 F HA 0.327 4.853 4.527 -0.001 0.000 0.357 400 F C -2.310 173.299 175.800 -0.318 0.000 1.107 400 F CA -2.579 55.170 58.000 -0.418 0.000 1.208 400 F CB 1.326 39.910 39.000 -0.695 0.000 1.464 400 F HN -0.346 nan 8.300 nan 0.000 0.501 401 P HA 0.234 nan 4.420 nan 0.000 0.267 401 P C 0.822 178.077 177.300 -0.075 0.000 1.205 401 P CA 0.630 63.715 63.100 -0.025 0.000 0.765 401 P CB 0.906 32.616 31.700 0.016 0.000 0.828 402 G N 2.913 111.633 108.800 -0.133 0.000 2.141 402 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.242 402 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.242 402 G C 0.514 175.114 174.900 -0.500 0.000 0.982 402 G CA 0.395 45.346 45.100 -0.247 0.000 0.662 402 G HN 0.626 nan 8.290 nan 0.000 0.527 403 I N -2.942 117.385 120.570 -0.405 0.000 4.187 403 I HA 0.602 4.772 4.170 -0.001 0.000 0.326 403 I C 1.172 177.250 176.117 -0.066 0.000 1.302 403 I CA 0.503 61.563 61.300 -0.399 0.000 1.196 403 I CB 0.727 38.432 38.000 -0.491 0.000 1.095 403 I HN 1.407 nan 8.210 nan 0.000 0.411 404 G N 1.052 109.811 108.800 -0.068 0.000 2.549 404 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.404 404 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.404 404 G C -0.139 174.783 174.900 0.036 0.000 1.292 404 G CA -0.135 44.994 45.100 0.048 0.000 0.935 404 G HN 0.833 nan 8.290 nan 0.000 0.512 405 H N -0.171 118.945 119.070 0.076 0.000 2.472 405 H HA 0.764 5.319 4.556 -0.001 0.000 0.287 405 H C 0.585 175.943 175.328 0.049 0.000 1.112 405 H CA 1.011 57.107 56.048 0.080 0.000 1.021 405 H CB 0.534 nan 29.762 nan 0.000 1.635 405 H HN 0.578 nan 8.280 nan 0.000 0.559 406 K N 0.857 121.228 120.400 -0.048 0.000 2.588 406 K HA 0.503 4.822 4.320 -0.001 0.000 0.250 406 K C -2.076 174.299 176.600 -0.375 0.000 0.972 406 K CA -0.540 55.624 56.287 -0.204 0.000 0.821 406 K CB 1.733 34.048 32.500 -0.308 0.000 1.249 406 K HN 0.222 nan 8.250 nan 0.000 0.442 407 V N 4.235 124.012 119.914 -0.229 0.000 2.487 407 V HA 0.307 4.427 4.120 -0.001 0.000 0.298 407 V C 0.463 176.518 176.094 -0.065 0.000 1.028 407 V CA -0.594 61.590 62.300 -0.192 0.000 0.860 407 V CB 1.852 33.445 31.823 -0.382 0.000 0.991 407 V HN 0.704 nan 8.190 nan 0.000 0.427 408 D N 2.685 123.105 120.400 0.034 0.000 2.197 408 D HA 0.348 4.988 4.640 -0.001 0.000 0.212 408 D C 0.574 176.964 176.300 0.151 0.000 0.963 408 D CA 1.328 55.402 54.000 0.124 0.000 0.864 408 D CB 0.970 41.898 40.800 0.212 0.000 1.009 408 D HN 0.689 nan 8.370 nan 0.000 0.479 409 A N -0.089 122.843 122.820 0.186 0.000 2.604 409 A HA 0.586 4.906 4.320 -0.001 0.000 0.295 409 A C -1.628 176.048 177.584 0.153 0.000 1.067 409 A CA -0.504 51.611 52.037 0.130 0.000 0.683 409 A CB 2.038 21.083 19.000 0.075 0.000 1.281 409 A HN -0.033 nan 8.150 nan 0.000 0.407 410 V N 1.412 121.336 119.914 0.018 0.000 3.147 410 V HA 0.892 5.012 4.120 -0.001 0.000 0.299 410 V C -2.149 173.915 176.094 -0.051 0.000 1.302 410 V CA -0.568 61.638 62.300 -0.157 0.000 1.015 410 V CB 2.140 33.493 31.823 -0.784 0.000 1.086 410 V HN 1.924 nan 8.190 nan 0.000 0.437 411 F N 3.648 123.475 119.950 -0.206 0.000 2.650 411 F HA 0.713 5.239 4.527 -0.001 0.000 0.310 411 F C -1.078 174.710 175.800 -0.021 0.000 1.112 411 F CA -1.042 56.857 58.000 -0.169 0.000 0.986 411 F CB 1.777 40.632 39.000 -0.243 0.000 1.285 411 F HN 0.704 nan 8.300 nan 0.000 0.440 412 M N 4.562 124.211 119.600 0.082 0.000 2.209 412 M HA 0.555 5.034 4.480 -0.001 0.000 0.355 412 M C -1.466 175.061 176.300 0.377 0.000 1.171 412 M CA -0.182 55.258 55.300 0.233 0.000 1.069 412 M CB 1.326 34.067 32.600 0.235 0.000 1.622 412 M HN 0.861 nan 8.290 nan 0.000 0.459 413 K N 3.934 124.620 120.400 0.476 0.000 2.561 413 K HA 0.192 4.512 4.320 -0.001 0.000 0.254 413 K C -1.383 175.533 176.600 0.525 0.000 0.942 413 K CA -0.376 56.183 56.287 0.453 0.000 0.818 413 K CB 1.214 33.989 32.500 0.459 0.000 1.306 413 K HN 0.882 nan 8.250 nan 0.000 0.435 414 D N 2.582 123.216 120.400 0.390 0.000 2.800 414 D HA -0.160 4.479 4.640 -0.001 0.000 0.232 414 D C 0.369 176.912 176.300 0.405 0.000 1.137 414 D CA 1.826 56.053 54.000 0.377 0.000 0.718 414 D CB -1.289 39.760 40.800 0.415 0.000 1.084 414 D HN 1.114 nan 8.370 nan 0.000 0.432 415 G N -0.517 108.453 108.800 0.283 0.000 2.295 415 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.287 415 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.287 415 G C -0.087 174.727 174.900 -0.143 0.000 1.055 415 G CA 0.501 45.648 45.100 0.079 0.000 0.922 415 G HN 0.458 nan 8.290 nan 0.000 0.503 416 F N -1.428 118.608 119.950 0.142 0.000 2.631 416 F HA 0.640 5.166 4.527 -0.001 0.000 0.308 416 F C 0.070 176.006 175.800 0.226 0.000 1.097 416 F CA -1.148 56.841 58.000 -0.018 0.000 0.952 416 F CB 1.540 40.454 39.000 -0.144 0.000 1.307 416 F HN 0.020 nan 8.300 nan 0.000 0.450 417 F N 2.509 122.482 119.950 0.038 0.000 2.388 417 F HA 0.373 4.900 4.527 -0.001 0.000 0.358 417 F C -0.997 174.680 175.800 -0.205 0.000 1.122 417 F CA -0.947 57.036 58.000 -0.029 0.000 1.056 417 F CB 1.051 40.188 39.000 0.229 0.000 1.155 417 F HN 0.285 nan 8.300 nan 0.000 0.461 418 Y N 3.399 123.581 120.300 -0.197 0.000 2.434 418 Y HA 0.298 4.848 4.550 -0.001 0.000 0.341 418 Y C -0.344 175.392 175.900 -0.273 0.000 0.965 418 Y CA -0.843 57.126 58.100 -0.218 0.000 1.205 418 Y CB 0.422 38.657 38.460 -0.374 0.000 1.121 418 Y HN 0.377 nan 8.280 nan 0.000 0.507 419 F N 3.136 123.074 119.950 -0.021 0.000 2.379 419 F HA 0.538 5.065 4.527 -0.001 0.000 0.332 419 F C -0.547 175.131 175.800 -0.204 0.000 1.096 419 F CA -0.565 57.423 58.000 -0.019 0.000 1.105 419 F CB 0.724 39.705 39.000 -0.033 0.000 1.189 419 F HN 0.211 nan 8.300 nan 0.000 0.515 420 F N 1.471 121.568 119.950 0.244 0.000 2.547 420 F HA 0.400 4.927 4.527 -0.001 0.000 0.316 420 F C -0.596 175.332 175.800 0.215 0.000 1.121 420 F CA -0.807 57.326 58.000 0.221 0.000 0.911 420 F CB 1.549 40.743 39.000 0.323 0.000 1.179 420 F HN 0.330 nan 8.300 nan 0.000 0.443 421 H N 1.389 120.559 119.070 0.167 0.000 3.149 421 H HA 0.501 5.057 4.556 -0.001 0.000 0.334 421 H C 0.345 175.712 175.328 0.065 0.000 1.000 421 H CA -0.248 55.869 56.048 0.115 0.000 1.415 421 H CB 1.283 31.101 29.762 0.093 0.000 1.819 421 H HN 0.775 nan 8.280 nan 0.000 0.486 422 G N 3.398 112.385 108.800 0.312 0.000 2.665 422 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.326 422 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.326 422 G C 1.084 176.009 174.900 0.042 0.000 1.231 422 G CA 1.907 47.068 45.100 0.100 0.000 0.992 422 G HN 1.208 nan 8.290 nan 0.000 0.549 423 T N -1.670 112.868 114.554 -0.025 0.000 3.054 423 T HA 0.633 4.983 4.350 -0.001 0.000 0.255 423 T C 1.063 175.727 174.700 -0.061 0.000 1.035 423 T CA 1.540 63.619 62.100 -0.034 0.000 0.941 423 T CB 0.066 68.904 68.868 -0.049 0.000 1.026 423 T HN 1.604 nan 8.240 nan 0.000 0.533 424 R N 1.260 121.682 120.500 -0.129 0.000 2.254 424 R HA 0.687 5.026 4.340 -0.001 0.000 0.318 424 R C -0.377 175.636 176.300 -0.478 0.000 1.031 424 R CA -0.811 55.101 56.100 -0.313 0.000 0.905 424 R CB 0.029 30.084 30.300 -0.408 0.000 1.050 424 R HN 0.634 nan 8.270 nan 0.000 0.456 425 Q N 2.542 122.042 119.800 -0.499 0.000 2.339 425 Q HA 0.385 4.724 4.340 -0.001 0.000 0.268 425 Q C -1.524 174.234 176.000 -0.403 0.000 1.027 425 Q CA -0.671 54.788 55.803 -0.574 0.000 0.759 425 Q CB 1.227 29.661 28.738 -0.507 0.000 1.244 425 Q HN 0.702 nan 8.270 nan 0.000 0.464 426 Y N 2.105 122.377 120.300 -0.047 0.000 2.326 426 Y HA 0.238 4.787 4.550 -0.001 0.000 0.337 426 Y C 0.270 176.209 175.900 0.065 0.000 1.023 426 Y CA -0.878 57.240 58.100 0.030 0.000 1.143 426 Y CB 1.095 39.588 38.460 0.055 0.000 1.183 426 Y HN 0.428 nan 8.280 nan 0.000 0.485 427 K N 5.288 125.786 120.400 0.164 0.000 2.142 427 K HA 0.151 4.470 4.320 -0.001 0.000 0.250 427 K C -0.796 175.881 176.600 0.127 0.000 1.148 427 K CA -0.263 56.003 56.287 -0.036 0.000 1.040 427 K CB -0.318 32.083 32.500 -0.165 0.000 1.569 427 K HN 0.568 nan 8.250 nan 0.000 0.361 428 F N 2.605 122.623 119.950 0.113 0.000 2.471 428 F HA 0.118 4.645 4.527 -0.001 0.000 0.353 428 F C 0.162 176.011 175.800 0.082 0.000 1.113 428 F CA -0.264 57.829 58.000 0.155 0.000 1.262 428 F CB 0.714 39.925 39.000 0.352 0.000 1.146 428 F HN 0.419 nan 8.300 nan 0.000 0.578 429 D N 7.637 127.488 120.400 -0.914 0.000 2.303 429 D HA 0.290 4.930 4.640 -0.001 0.000 0.236 429 D C -1.889 173.576 176.300 -1.392 0.000 1.068 429 D CA -2.589 50.864 54.000 -0.913 0.000 0.830 429 D CB 1.992 42.478 40.800 -0.524 0.000 1.109 429 D HN 0.249 nan 8.370 nan 0.000 0.496 430 P HA -0.166 nan 4.420 nan 0.000 0.217 430 P C 1.184 178.182 177.300 -0.503 0.000 1.150 430 P CA 1.449 64.018 63.100 -0.884 0.000 0.832 430 P CB 0.338 31.460 31.700 -0.963 0.000 0.787 431 K N 0.645 120.763 120.400 -0.470 0.000 1.973 431 K HA -0.123 4.197 4.320 -0.001 0.000 0.212 431 K C 2.234 178.690 176.600 -0.239 0.000 1.047 431 K CA 2.595 58.707 56.287 -0.293 0.000 0.937 431 K CB -2.338 nan 32.500 nan 0.000 0.721 431 K HN 0.442 nan 8.250 nan 0.000 0.440 432 T N -2.182 112.209 114.554 -0.272 0.000 3.043 432 T HA 0.068 4.418 4.350 -0.001 0.000 0.263 432 T C 0.525 175.115 174.700 -0.182 0.000 1.094 432 T CA 0.951 62.937 62.100 -0.191 0.000 1.127 432 T CB -0.290 68.481 68.868 -0.161 0.000 0.905 432 T HN 0.569 nan 8.240 nan 0.000 0.490 433 K N 0.395 120.604 120.400 -0.319 0.000 3.203 433 K HA -0.130 4.189 4.320 -0.001 0.000 0.270 433 K C 0.562 177.163 176.600 0.000 0.000 1.132 433 K CA 0.564 56.758 56.287 -0.155 0.000 0.794 433 K CB -2.671 29.860 32.500 0.051 0.000 1.270 433 K HN 0.767 nan 8.250 nan 0.000 0.491 434 R N 0.963 121.351 120.500 -0.186 0.000 2.893 434 R HA 0.865 5.205 4.340 -0.001 0.000 0.159 434 R C 0.330 176.669 176.300 0.066 0.000 1.366 434 R CA 0.626 56.708 56.100 -0.030 0.000 0.929 434 R CB 0.478 nan 30.300 nan 0.000 1.796 434 R HN 0.255 nan 8.270 nan 0.000 0.464 435 I N 0.975 121.565 120.570 0.033 0.000 2.604 435 I HA 0.115 4.285 4.170 -0.001 0.000 0.260 435 I C -0.071 176.074 176.117 0.047 0.000 1.371 435 I CA -0.343 61.006 61.300 0.081 0.000 1.015 435 I CB 1.643 39.673 38.000 0.051 0.000 1.395 435 I HN 0.399 nan 8.210 nan 0.000 0.498 436 L N 2.500 123.749 121.223 0.044 0.000 2.013 436 L HA -0.139 4.201 4.340 -0.001 0.000 0.212 436 L C 1.500 178.376 176.870 0.009 0.000 1.073 436 L CA 2.252 57.107 54.840 0.024 0.000 0.753 436 L CB -0.708 41.369 42.059 0.029 0.000 0.890 436 L HN 0.773 nan 8.230 nan 0.000 0.432 437 T N -4.196 110.366 114.554 0.014 0.000 2.693 437 T HA 0.690 5.039 4.350 -0.001 0.000 0.278 437 T C -1.145 173.605 174.700 0.084 0.000 0.994 437 T CA -0.823 61.289 62.100 0.021 0.000 1.033 437 T CB 1.860 70.715 68.868 -0.023 0.000 1.342 437 T HN -0.059 nan 8.240 nan 0.000 0.538 438 L N 0.307 121.571 121.223 0.068 0.000 2.676 438 L HA 0.628 4.967 4.340 -0.001 0.000 0.262 438 L C -1.193 175.687 176.870 0.015 0.000 0.932 438 L CA -0.017 54.882 54.840 0.098 0.000 0.932 438 L CB 1.531 43.698 42.059 0.180 0.000 1.355 438 L HN 1.017 nan 8.230 nan 0.000 0.421 439 Q N 2.049 121.828 119.800 -0.035 0.000 2.943 439 Q HA 0.834 5.173 4.340 -0.001 0.000 0.341 439 Q C -0.882 175.078 176.000 -0.066 0.000 0.858 439 Q CA -0.540 55.235 55.803 -0.046 0.000 0.804 439 Q CB 1.198 29.908 28.738 -0.046 0.000 1.399 439 Q HN 0.691 nan 8.270 nan 0.000 0.511 440 K N -0.192 120.188 120.400 -0.034 0.000 2.098 440 K HA 0.649 4.968 4.320 -0.001 0.000 0.257 440 K C 0.765 177.407 176.600 0.069 0.000 0.999 440 K CA 0.369 56.650 56.287 -0.011 0.000 0.924 440 K CB 0.126 nan 32.500 nan 0.000 1.028 440 K HN 0.674 nan 8.250 nan 0.000 0.466 441 A N 1.028 123.931 122.820 0.139 0.000 1.908 441 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 441 A C 1.486 179.321 177.584 0.417 0.000 1.181 441 A CA 1.906 54.215 52.037 0.455 0.000 0.627 441 A CB -0.652 18.514 19.000 0.278 0.000 0.818 441 A HN 0.952 nan 8.150 nan 0.000 0.445 442 N N 0.462 119.233 118.700 0.118 0.000 2.509 442 N HA -0.023 4.717 4.740 -0.001 0.000 0.239 442 N C 0.995 176.380 175.510 -0.209 0.000 1.215 442 N CA 0.848 53.852 53.050 -0.076 0.000 0.882 442 N CB 0.045 38.611 38.487 0.132 0.000 1.189 442 N HN 0.509 nan 8.380 nan 0.000 0.490 443 S N -0.440 115.208 115.700 -0.086 0.000 2.436 443 S HA -0.073 4.396 4.470 -0.001 0.000 0.228 443 S C 0.916 175.346 174.600 -0.284 0.000 1.014 443 S CA -0.095 58.017 58.200 -0.146 0.000 0.950 443 S CB -0.588 62.533 63.200 -0.133 0.000 0.784 443 S HN 0.532 nan 8.310 nan 0.000 0.504 444 W N 1.594 122.607 121.300 -0.479 0.000 3.204 444 W HA 0.407 5.066 4.660 -0.001 0.000 0.249 444 W C -0.661 175.719 176.519 -0.232 0.000 1.322 444 W CA -0.931 56.210 57.345 -0.340 0.000 1.593 444 W CB -0.643 28.716 29.460 -0.169 0.000 1.122 444 W HN 0.118 nan 8.180 nan 0.000 0.710 445 F N 0.393 120.411 119.950 0.112 0.000 2.449 445 F HA 0.334 4.860 4.527 -0.001 0.000 0.342 445 F C 0.575 176.383 175.800 0.014 0.000 1.127 445 F CA -2.566 55.461 58.000 0.044 0.000 0.975 445 F CB -0.808 38.190 39.000 -0.003 0.000 1.146 445 F HN -0.111 nan 8.300 nan 0.000 0.444 446 N N 2.267 121.071 118.700 0.173 0.000 2.412 446 N HA 0.339 5.078 4.740 -0.001 0.000 0.279 446 N C -0.237 175.317 175.510 0.074 0.000 1.287 446 N CA -0.092 53.006 53.050 0.080 0.000 0.948 446 N CB -0.608 37.914 38.487 0.057 0.000 1.255 446 N HN 0.665 nan 8.380 nan 0.000 0.485 447 c N 0.000 118.634 118.600 0.056 0.000 2.653 447 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 447 c CA 0.000 56.355 56.329 0.044 0.000 1.963 447 c CB 0.000 42.542 42.510 0.054 0.000 2.134 447 c HN 0.000 nan 8.230 nan 0.000 0.568