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 3fi8_1_A DATA FIRST_RESID 79 DATA SEQUENCE SKLTDPLYIK KICLEKVHDW SRCNEDDVCV NQILSGLTNQ LFEVSIKEDT DATA SEQUENCE AIEYRITRRH VLFRIYXXXX XXXXXPLSEF EVYKTMSKYR IAPLLLNTFD DATA SEQUENCE GGRIEEWLYG DPLSIDDLKN KSILVGIANV LGKFHTLSRK RHLPEHWDKT DATA SEQUENCE PCVFKMMDRW RLAVSNYKNL DKVTLDINKY IQESHKFLKF IKIYTQIENI DATA SEQUENCE ANDIVFCHND LQENNIMNTN KCLRLIDFEY SGYNFLSADI ANFFIETTID DATA SEQUENCE YSYNAYPFFI INKKNYISYE SRILFVTTYL SKYLDDSTAA XDQDIIDQFL DATA SEQUENCE EAIEVQALGL HLIWAFWSII RGYQTXXXXX FDFFLYAKER LKMYDEQKQY DATA SEQUENCE LMSK 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 79 S HA 0.000 nan 4.470 nan 0.000 0.327 79 S C 0.000 174.633 174.600 0.056 0.000 1.055 79 S CA 0.000 58.221 58.200 0.035 0.000 1.107 79 S CB 0.000 nan 63.200 nan 0.000 0.593 80 K N 1.734 122.172 120.400 0.064 0.000 2.103 80 K HA 0.083 4.379 4.320 -0.041 0.000 0.207 80 K C 1.829 178.465 176.600 0.059 0.000 1.048 80 K CA 1.467 57.803 56.287 0.082 0.000 0.930 80 K CB -0.519 32.020 32.500 0.067 0.000 0.716 80 K HN 0.611 nan 8.250 nan 0.000 0.444 81 L N 1.032 122.275 121.223 0.033 0.000 2.131 81 L HA -0.080 4.236 4.340 -0.041 0.000 0.206 81 L C 2.611 179.483 176.870 0.004 0.000 1.087 81 L CA 1.486 56.336 54.840 0.016 0.000 0.767 81 L CB -0.777 41.288 42.059 0.010 0.000 0.917 81 L HN 0.298 nan 8.230 nan 0.000 0.441 82 T N -4.767 109.789 114.554 0.004 0.000 2.978 82 T HA -0.071 4.254 4.350 -0.041 0.000 0.262 82 T C 1.461 176.152 174.700 -0.016 0.000 1.063 82 T CA 0.547 62.642 62.100 -0.008 0.000 1.140 82 T CB -0.209 68.652 68.868 -0.011 0.000 0.886 82 T HN 0.108 nan 8.240 nan 0.000 0.470 83 D N 2.827 123.220 120.400 -0.013 0.000 2.116 83 D HA -0.044 4.572 4.640 -0.041 0.000 0.193 83 D C -0.519 175.700 176.300 -0.134 0.000 0.998 83 D CA 1.234 55.203 54.000 -0.051 0.000 0.836 83 D CB -1.507 39.289 40.800 -0.007 0.000 0.951 83 D HN 0.361 nan 8.370 nan 0.000 0.449 84 P HA -0.112 nan 4.420 nan 0.000 0.215 84 P C 2.030 179.219 177.300 -0.186 0.000 1.153 84 P CA 1.484 64.470 63.100 -0.190 0.000 0.853 84 P CB -0.270 31.372 31.700 -0.098 0.000 0.788 85 L N -1.130 120.030 121.223 -0.105 0.000 2.046 85 L HA -0.195 4.120 4.340 -0.041 0.000 0.208 85 L C 2.686 179.495 176.870 -0.102 0.000 1.077 85 L CA 2.383 57.169 54.840 -0.090 0.000 0.747 85 L CB -2.688 39.345 42.059 -0.044 0.000 0.896 85 L HN 0.031 nan 8.230 nan 0.000 0.432 86 Y N -0.201 119.978 120.300 -0.201 0.000 2.145 86 Y HA -0.221 4.305 4.550 -0.040 0.000 0.286 86 Y C 2.296 177.994 175.900 -0.337 0.000 1.145 86 Y CA 2.157 60.131 58.100 -0.209 0.000 1.148 86 Y CB -0.175 38.188 38.460 -0.163 0.000 0.981 86 Y HN 0.345 nan 8.280 nan 0.000 0.507 87 I N 0.563 120.796 120.570 -0.561 0.000 2.142 87 I HA -0.329 3.816 4.170 -0.041 0.000 0.240 87 I C 2.390 178.042 176.117 -0.775 0.000 1.078 87 I CA 1.769 62.428 61.300 -1.069 0.000 1.343 87 I CB -0.437 36.845 38.000 -1.196 0.000 1.046 87 I HN 0.152 nan 8.210 nan 0.000 0.405 88 K N 0.671 120.795 120.400 -0.460 0.000 2.059 88 K HA -0.227 4.069 4.320 -0.041 0.000 0.212 88 K C 2.137 178.598 176.600 -0.232 0.000 1.050 88 K CA 1.366 57.489 56.287 -0.274 0.000 0.927 88 K CB -0.212 32.172 32.500 -0.193 0.000 0.714 88 K HN 0.181 nan 8.250 nan 0.000 0.447 89 K N 0.892 121.137 120.400 -0.259 0.000 2.057 89 K HA -0.105 4.191 4.320 -0.041 0.000 0.207 89 K C 2.184 178.648 176.600 -0.227 0.000 1.049 89 K CA 1.318 57.483 56.287 -0.204 0.000 0.931 89 K CB -0.429 31.964 32.500 -0.178 0.000 0.714 89 K HN 0.226 nan 8.250 nan 0.000 0.440 90 I N 0.665 121.010 120.570 -0.375 0.000 2.179 90 I HA -0.326 3.819 4.170 -0.041 0.000 0.242 90 I C 2.488 178.492 176.117 -0.189 0.000 1.088 90 I CA 1.012 62.109 61.300 -0.338 0.000 1.357 90 I CB -0.310 37.355 38.000 -0.558 0.000 1.051 90 I HN 0.093 nan 8.210 nan 0.000 0.409 91 C N 0.047 119.244 119.300 -0.172 0.000 2.446 91 C HA -0.108 4.328 4.460 -0.041 0.000 0.277 91 C C 2.624 177.644 174.990 0.049 0.000 1.275 91 C CA 0.136 59.121 59.018 -0.056 0.000 1.727 91 C CB -0.861 26.900 27.740 0.035 0.000 2.010 91 C HN 0.424 nan 8.230 nan 0.000 0.486 92 L N 1.621 122.897 121.223 0.089 0.000 2.081 92 L HA -0.185 4.130 4.340 -0.041 0.000 0.212 92 L C 2.519 179.418 176.870 0.048 0.000 1.080 92 L CA 2.260 57.166 54.840 0.111 0.000 0.754 92 L CB -1.019 41.045 42.059 0.009 0.000 0.893 92 L HN 0.593 nan 8.230 nan 0.000 0.433 93 E N -2.476 117.716 120.200 -0.014 0.000 2.452 93 E HA -0.027 4.298 4.350 -0.041 0.000 0.197 93 E C 1.242 177.830 176.600 -0.021 0.000 1.022 93 E CA 0.084 56.472 56.400 -0.019 0.000 0.890 93 E CB 0.142 29.826 29.700 -0.027 0.000 0.918 93 E HN 0.237 nan 8.360 nan 0.000 0.496 94 K N 0.928 121.301 120.400 -0.045 0.000 2.374 94 K HA 0.245 4.540 4.320 -0.041 0.000 0.202 94 K C -0.289 176.250 176.600 -0.102 0.000 1.040 94 K CA 0.015 56.277 56.287 -0.042 0.000 1.085 94 K CB 2.071 34.562 32.500 -0.015 0.000 0.873 94 K HN -0.020 nan 8.250 nan 0.000 0.539 95 V N 1.684 121.476 119.914 -0.203 0.000 2.448 95 V HA 0.131 4.226 4.120 -0.041 0.000 0.295 95 V C -0.315 175.658 176.094 -0.202 0.000 1.025 95 V CA -1.131 60.929 62.300 -0.399 0.000 0.859 95 V CB 1.345 32.462 31.823 -1.178 0.000 0.988 95 V HN 0.283 nan 8.190 nan 0.000 0.431 96 H N 4.553 123.529 119.070 -0.158 0.000 3.034 96 H HA 0.117 4.648 4.556 -0.041 0.000 0.324 96 H C 0.768 176.151 175.328 0.091 0.000 1.015 96 H CA 1.669 57.705 56.048 -0.019 0.000 1.429 96 H CB 0.335 30.098 29.762 0.001 0.000 1.429 96 H HN 0.817 nan 8.280 nan 0.000 0.585 97 D N 2.221 122.328 120.400 -0.488 0.000 2.653 97 D HA -0.227 4.389 4.640 -0.041 0.000 0.184 97 D C 0.774 177.095 176.300 0.034 0.000 0.993 97 D CA 1.460 55.283 54.000 -0.296 0.000 1.027 97 D CB -1.449 39.182 40.800 -0.282 0.000 1.089 97 D HN 0.657 nan 8.370 nan 0.000 0.447 98 W N 1.379 122.572 121.300 -0.178 0.000 2.425 98 W HA 0.017 4.653 4.660 -0.041 0.000 0.277 98 W C 2.576 178.983 176.519 -0.187 0.000 1.231 98 W CA 1.656 58.909 57.345 -0.154 0.000 1.248 98 W CB -1.124 28.274 29.460 -0.103 0.000 1.117 98 W HN 0.270 nan 8.180 nan 0.000 0.568 99 S N -0.331 115.389 115.700 0.033 0.000 2.555 99 S HA -0.100 4.346 4.470 -0.041 0.000 0.230 99 S C 1.786 176.299 174.600 -0.145 0.000 0.978 99 S CA 0.671 58.841 58.200 -0.050 0.000 0.934 99 S CB -0.345 62.832 63.200 -0.037 0.000 0.766 99 S HN 0.283 nan 8.310 nan 0.000 0.533 100 R N -0.100 120.265 120.500 -0.226 0.000 2.189 100 R HA 0.117 4.433 4.340 -0.041 0.000 0.223 100 R C 0.476 176.381 176.300 -0.659 0.000 1.092 100 R CA 0.842 56.691 56.100 -0.420 0.000 0.989 100 R CB -0.456 29.559 30.300 -0.475 0.000 0.876 100 R HN 0.469 nan 8.270 nan 0.000 0.457 101 C N 0.428 119.434 119.300 -0.490 0.000 2.396 101 C HA 0.310 4.745 4.460 -0.041 0.000 0.359 101 C C 0.086 174.950 174.990 -0.211 0.000 1.307 101 C CA -1.088 57.695 59.018 -0.391 0.000 2.392 101 C CB 0.871 28.413 27.740 -0.330 0.000 2.245 101 C HN 0.548 nan 8.230 nan 0.000 0.615 102 N N -0.336 118.280 118.700 -0.139 0.000 2.531 102 N HA 0.282 4.997 4.740 -0.041 0.000 0.290 102 N C 0.456 175.903 175.510 -0.105 0.000 1.257 102 N CA -0.846 52.145 53.050 -0.099 0.000 0.863 102 N CB 0.132 38.581 38.487 -0.063 0.000 1.320 102 N HN 0.791 nan 8.380 nan 0.000 0.538 103 E N -2.037 118.109 120.200 -0.090 0.000 2.273 103 E HA -0.316 4.010 4.350 -0.041 0.000 0.198 103 E C 0.806 177.347 176.600 -0.097 0.000 1.002 103 E CA 1.883 58.225 56.400 -0.097 0.000 0.828 103 E CB -0.866 28.784 29.700 -0.083 0.000 0.747 103 E HN 0.751 nan 8.360 nan 0.000 0.491 104 D N 1.670 122.020 120.400 -0.082 0.000 2.277 104 D HA -0.095 4.521 4.640 -0.041 0.000 0.208 104 D C 1.492 177.738 176.300 -0.089 0.000 0.962 104 D CA 1.020 54.976 54.000 -0.073 0.000 0.865 104 D CB -0.372 40.398 40.800 -0.052 0.000 0.939 104 D HN 0.247 nan 8.370 nan 0.000 0.510 105 D N -0.546 119.787 120.400 -0.111 0.000 2.348 105 D HA 0.108 4.723 4.640 -0.041 0.000 0.211 105 D C 0.664 176.835 176.300 -0.215 0.000 0.998 105 D CA 0.171 54.088 54.000 -0.139 0.000 0.873 105 D CB 1.021 41.744 40.800 -0.128 0.000 0.925 105 D HN 0.389 nan 8.370 nan 0.000 0.524 106 V N 1.189 120.972 119.914 -0.218 0.000 2.481 106 V HA 0.220 4.315 4.120 -0.041 0.000 0.286 106 V C -0.700 175.281 176.094 -0.188 0.000 1.042 106 V CA -0.565 61.578 62.300 -0.262 0.000 0.928 106 V CB 1.483 33.158 31.823 -0.248 0.000 0.986 106 V HN 0.095 nan 8.190 nan 0.000 0.462 107 C N 6.590 125.773 119.300 -0.194 0.000 2.264 107 C HA 0.636 5.071 4.460 -0.041 0.000 0.324 107 C C 0.044 174.969 174.990 -0.108 0.000 1.267 107 C CA -0.934 58.003 59.018 -0.135 0.000 1.618 107 C CB 0.468 28.127 27.740 -0.134 0.000 2.278 107 C HN 0.682 nan 8.230 nan 0.000 0.499 108 V N 5.335 125.203 119.914 -0.076 0.000 2.427 108 V HA 0.493 4.588 4.120 -0.041 0.000 0.286 108 V C -0.325 175.803 176.094 0.057 0.000 1.034 108 V CA -0.275 62.007 62.300 -0.030 0.000 0.893 108 V CB 1.270 33.034 31.823 -0.098 0.000 0.982 108 V HN 0.846 nan 8.190 nan 0.000 0.452 109 N N 3.793 122.570 118.700 0.128 0.000 2.519 109 N HA 0.220 4.936 4.740 -0.041 0.000 0.286 109 N C -0.804 174.815 175.510 0.180 0.000 1.079 109 N CA -0.517 52.614 53.050 0.134 0.000 0.878 109 N CB 2.421 40.944 38.487 0.060 0.000 1.375 109 N HN 0.784 nan 8.380 nan 0.000 0.514 110 Q N 2.712 122.597 119.800 0.142 0.000 2.311 110 Q HA 0.256 4.571 4.340 -0.041 0.000 0.272 110 Q C -0.062 175.855 176.000 -0.138 0.000 1.012 110 Q CA -0.054 55.601 55.803 -0.246 0.000 0.891 110 Q CB 0.590 29.126 28.738 -0.336 0.000 1.201 110 Q HN 0.632 nan 8.270 nan 0.000 0.391 111 I N -0.781 119.688 120.570 -0.168 0.000 2.822 111 I HA 0.697 4.843 4.170 -0.041 0.000 0.312 111 I C -0.105 175.968 176.117 -0.074 0.000 1.011 111 I CA -1.320 59.959 61.300 -0.034 0.000 1.105 111 I CB 0.856 38.914 38.000 0.097 0.000 1.291 111 I HN 0.512 nan 8.210 nan 0.000 0.474 112 L N 2.755 123.965 121.223 -0.021 0.000 2.426 112 L HA 0.683 4.998 4.340 -0.041 0.000 0.271 112 L C 0.544 177.396 176.870 -0.030 0.000 1.169 112 L CA 0.274 55.098 54.840 -0.028 0.000 0.836 112 L CB -0.162 41.898 42.059 0.002 0.000 1.112 112 L HN 1.004 nan 8.230 nan 0.000 0.465 113 S N 0.846 116.521 115.700 -0.042 0.000 2.752 113 S HA 0.872 5.317 4.470 -0.041 0.000 0.284 113 S C 0.206 174.781 174.600 -0.042 0.000 1.189 113 S CA -0.152 58.026 58.200 -0.037 0.000 0.835 113 S CB 0.739 63.920 63.200 -0.032 0.000 1.192 113 S HN 2.096 nan 8.310 nan 0.000 0.506 114 G N -0.792 107.989 108.800 -0.032 0.000 2.580 114 G HA2 0.574 4.509 3.960 -0.041 0.000 0.278 114 G HA3 0.574 4.509 3.960 -0.041 0.000 0.278 114 G C 1.121 176.024 174.900 0.005 0.000 1.212 114 G CA -0.340 44.747 45.100 -0.021 0.000 0.939 114 G HN 1.671 nan 8.290 nan 0.000 0.513 115 L N -0.834 120.402 121.223 0.022 0.000 2.478 115 L HA 0.164 4.480 4.340 -0.041 0.000 0.223 115 L C 2.680 179.570 176.870 0.033 0.000 1.140 115 L CA 2.315 57.168 54.840 0.023 0.000 0.842 115 L CB -1.450 40.622 42.059 0.022 0.000 0.953 115 L HN 0.745 nan 8.230 nan 0.000 0.452 116 T N 0.008 114.589 114.554 0.045 0.000 3.023 116 T HA 0.013 4.339 4.350 -0.041 0.000 0.266 116 T C 0.803 175.549 174.700 0.077 0.000 1.093 116 T CA 0.825 62.958 62.100 0.054 0.000 1.129 116 T CB -0.435 68.466 68.868 0.056 0.000 0.899 116 T HN 0.937 nan 8.240 nan 0.000 0.491 117 N N -0.182 118.564 118.700 0.077 0.000 2.610 117 N HA 0.293 5.008 4.740 -0.041 0.000 0.264 117 N C -1.671 173.887 175.510 0.080 0.000 1.348 117 N CA -0.979 52.134 53.050 0.106 0.000 0.819 117 N CB 1.586 40.148 38.487 0.124 0.000 1.521 117 N HN 0.155 nan 8.380 nan 0.000 0.497 118 Q N 0.453 120.326 119.800 0.122 0.000 2.274 118 Q HA 0.560 4.875 4.340 -0.041 0.000 0.260 118 Q C -1.300 174.769 176.000 0.115 0.000 0.974 118 Q CA -0.845 55.012 55.803 0.090 0.000 0.876 118 Q CB 2.044 30.934 28.738 0.253 0.000 1.297 118 Q HN 0.372 nan 8.270 nan 0.000 0.446 119 L N 2.296 123.438 121.223 -0.134 0.000 2.401 119 L HA 0.602 4.918 4.340 -0.041 0.000 0.266 119 L C -1.317 175.385 176.870 -0.281 0.000 0.991 119 L CA -0.320 54.527 54.840 0.013 0.000 0.818 119 L CB 1.585 43.671 42.059 0.044 0.000 1.321 119 L HN 0.550 nan 8.230 nan 0.000 0.413 120 F N 0.257 120.355 119.950 0.247 0.000 2.569 120 F HA 0.381 4.883 4.527 -0.042 0.000 0.312 120 F C 0.183 176.087 175.800 0.172 0.000 1.109 120 F CA -0.751 57.358 58.000 0.181 0.000 0.919 120 F CB 1.951 41.028 39.000 0.128 0.000 1.211 120 F HN 0.400 nan 8.300 nan 0.000 0.446 121 E N 2.784 123.106 120.200 0.204 0.000 2.180 121 E HA 0.420 4.745 4.350 -0.041 0.000 0.283 121 E C -1.364 175.200 176.600 -0.060 0.000 1.061 121 E CA -0.303 56.019 56.400 -0.131 0.000 0.861 121 E CB 0.864 30.331 29.700 -0.387 0.000 1.056 121 E HN 0.437 nan 8.360 nan 0.000 0.407 122 V N 4.499 124.393 119.914 -0.032 0.000 2.398 122 V HA 0.380 4.475 4.120 -0.041 0.000 0.286 122 V C 0.028 176.113 176.094 -0.015 0.000 1.026 122 V CA -0.516 61.791 62.300 0.010 0.000 0.868 122 V CB 1.183 33.069 31.823 0.106 0.000 0.982 122 V HN 0.762 nan 8.190 nan 0.000 0.443 123 S N 4.714 120.310 115.700 -0.173 0.000 2.661 123 S HA 0.810 5.255 4.470 -0.041 0.000 0.285 123 S C -0.910 173.390 174.600 -0.499 0.000 1.138 123 S CA -0.873 57.081 58.200 -0.409 0.000 0.855 123 S CB 1.995 64.709 63.200 -0.810 0.000 1.136 123 S HN 0.430 nan 8.310 nan 0.000 0.484 124 I N 0.900 121.106 120.570 -0.607 0.000 2.525 124 I HA 0.414 4.559 4.170 -0.041 0.000 0.301 124 I C 0.898 176.818 176.117 -0.329 0.000 0.992 124 I CA -0.891 60.070 61.300 -0.565 0.000 1.162 124 I CB 1.834 39.364 38.000 -0.784 0.000 1.332 124 I HN 0.797 nan 8.210 nan 0.000 0.458 125 K N 3.557 123.814 120.400 -0.239 0.000 2.664 125 K HA -0.105 4.190 4.320 -0.041 0.000 0.193 125 K C 1.224 177.769 176.600 -0.093 0.000 1.028 125 K CA 1.250 57.450 56.287 -0.146 0.000 1.005 125 K CB -0.351 32.080 32.500 -0.116 0.000 0.815 125 K HN 0.773 nan 8.250 nan 0.000 0.496 126 E N -1.998 118.150 120.200 -0.087 0.000 5.052 126 E HA -0.420 3.905 4.350 -0.041 0.000 0.167 126 E C 1.165 177.749 176.600 -0.027 0.000 1.146 126 E CA 2.253 58.635 56.400 -0.030 0.000 2.262 126 E CB -2.512 27.189 29.700 0.002 0.000 1.785 126 E HN 0.712 nan 8.360 nan 0.000 0.455 127 D N -0.909 119.467 120.400 -0.040 0.000 2.137 127 D HA 0.093 4.708 4.640 -0.041 0.000 0.202 127 D C 2.266 178.530 176.300 -0.060 0.000 0.970 127 D CA 2.574 56.547 54.000 -0.045 0.000 0.837 127 D CB -0.806 39.965 40.800 -0.048 0.000 0.981 127 D HN 0.766 nan 8.370 nan 0.000 0.475 128 T N -0.180 114.337 114.554 -0.062 0.000 2.821 128 T HA 0.202 4.528 4.350 -0.041 0.000 0.267 128 T C 2.605 177.306 174.700 0.001 0.000 1.046 128 T CA 1.283 63.358 62.100 -0.042 0.000 1.139 128 T CB -0.215 68.643 68.868 -0.017 0.000 0.871 128 T HN 0.525 nan 8.240 nan 0.000 0.454 129 A N 1.270 124.071 122.820 -0.032 0.000 1.902 129 A HA 0.087 4.383 4.320 -0.041 0.000 0.217 129 A C 2.633 180.231 177.584 0.023 0.000 1.181 129 A CA 1.744 53.777 52.037 -0.006 0.000 0.623 129 A CB -1.219 17.770 19.000 -0.018 0.000 0.818 129 A HN 0.511 nan 8.150 nan 0.000 0.443 130 I N -0.588 119.982 120.570 0.000 0.000 2.315 130 I HA 0.098 4.244 4.170 -0.041 0.000 0.248 130 I C 2.587 178.686 176.117 -0.030 0.000 1.117 130 I CA 2.553 63.850 61.300 -0.004 0.000 1.404 130 I CB -2.047 35.946 38.000 -0.012 0.000 1.071 130 I HN 0.663 nan 8.210 nan 0.000 0.419 131 E N -0.621 119.533 120.200 -0.077 0.000 2.031 131 E HA -0.272 4.054 4.350 -0.041 0.000 0.193 131 E C 1.806 178.287 176.600 -0.197 0.000 0.994 131 E CA 1.599 57.891 56.400 -0.181 0.000 0.800 131 E CB -1.103 28.420 29.700 -0.294 0.000 0.752 131 E HN 0.908 nan 8.360 nan 0.000 0.447 132 Y N -0.464 119.809 120.300 -0.045 0.000 2.470 132 Y HA 0.385 4.911 4.550 -0.041 0.000 0.302 132 Y C 2.061 177.949 175.900 -0.020 0.000 1.194 132 Y CA 0.565 58.641 58.100 -0.041 0.000 1.271 132 Y CB -0.620 37.800 38.460 -0.067 0.000 1.092 132 Y HN 0.459 nan 8.280 nan 0.000 0.513 133 R N 0.498 121.061 120.500 0.106 0.000 3.405 133 R HA -0.229 4.086 4.340 -0.041 0.000 0.258 133 R C -0.197 176.168 176.300 0.109 0.000 1.030 133 R CA 1.223 57.376 56.100 0.089 0.000 0.691 133 R CB -3.359 26.988 30.300 0.077 0.000 1.093 133 R HN 0.505 nan 8.270 nan 0.000 0.448 134 I N 1.364 122.000 120.570 0.110 0.000 2.352 134 I HA 0.188 4.334 4.170 -0.041 0.000 0.290 134 I C 1.995 178.206 176.117 0.156 0.000 1.036 134 I CA 0.512 61.889 61.300 0.128 0.000 1.336 134 I CB 1.871 39.910 38.000 0.064 0.000 1.407 134 I HN 0.586 nan 8.210 nan 0.000 0.497 135 T N 2.550 117.223 114.554 0.199 0.000 2.976 135 T HA -0.014 4.311 4.350 -0.041 0.000 0.257 135 T C 1.171 176.024 174.700 0.256 0.000 1.051 135 T CA 0.189 62.407 62.100 0.197 0.000 1.141 135 T CB -0.015 68.959 68.868 0.177 0.000 0.881 135 T HN 0.457 nan 8.240 nan 0.000 0.461 136 R N 1.514 122.211 120.500 0.329 0.000 2.220 136 R HA 0.326 4.642 4.340 -0.041 0.000 0.340 136 R C 1.114 177.733 176.300 0.532 0.000 1.076 136 R CA -0.402 55.935 56.100 0.396 0.000 0.920 136 R CB 0.292 30.786 30.300 0.323 0.000 1.062 136 R HN 0.218 nan 8.270 nan 0.000 0.469 137 R N 1.537 122.320 120.500 0.471 0.000 2.189 137 R HA 0.063 4.379 4.340 -0.041 0.000 0.203 137 R C -0.185 176.241 176.300 0.210 0.000 1.012 137 R CA 0.540 56.834 56.100 0.324 0.000 1.015 137 R CB 0.324 30.821 30.300 0.329 0.000 0.938 137 R HN 0.600 nan 8.270 nan 0.000 0.472 138 H N -1.328 117.955 119.070 0.354 0.000 2.768 138 H HA 0.379 4.911 4.556 -0.041 0.000 0.371 138 H C -0.893 174.563 175.328 0.213 0.000 1.151 138 H CA -0.853 55.269 56.048 0.123 0.000 1.165 138 H CB 2.157 31.683 29.762 -0.393 0.000 1.722 138 H HN -0.153 nan 8.280 nan 0.000 0.543 139 V N 0.144 120.208 119.914 0.250 0.000 3.078 139 V HA 0.531 4.626 4.120 -0.041 0.000 0.311 139 V C -1.038 175.274 176.094 0.363 0.000 1.138 139 V CA -1.188 61.273 62.300 0.268 0.000 1.007 139 V CB 2.187 34.042 31.823 0.054 0.000 1.045 139 V HN 0.554 nan 8.190 nan 0.000 0.432 140 L N 2.721 124.233 121.223 0.482 0.000 2.265 140 L HA 0.614 4.929 4.340 -0.041 0.000 0.288 140 L C -0.810 176.287 176.870 0.379 0.000 1.058 140 L CA -0.138 55.002 54.840 0.500 0.000 0.809 140 L CB 0.750 43.067 42.059 0.429 0.000 1.179 140 L HN 0.738 nan 8.230 nan 0.000 0.429 141 F N 5.761 125.861 119.950 0.250 0.000 2.385 141 F HA 0.492 4.994 4.527 -0.041 0.000 0.360 141 F C 0.091 176.067 175.800 0.293 0.000 1.122 141 F CA -0.424 57.715 58.000 0.231 0.000 1.090 141 F CB 0.487 39.584 39.000 0.161 0.000 1.150 141 F HN 0.523 nan 8.300 nan 0.000 0.472 142 R N 7.651 128.142 120.500 -0.015 0.000 2.295 142 R HA 0.581 4.896 4.340 -0.041 0.000 0.324 142 R C -1.482 174.696 176.300 -0.203 0.000 0.968 142 R CA -0.470 55.615 56.100 -0.025 0.000 0.837 142 R CB 0.754 30.988 30.300 -0.111 0.000 1.133 142 R HN 0.749 nan 8.270 nan 0.000 0.450 143 I N 5.662 126.261 120.570 0.048 0.000 2.339 143 I HA 0.253 4.398 4.170 -0.041 0.000 0.290 143 I C -0.082 176.040 176.117 0.009 0.000 0.994 143 I CA -0.878 60.433 61.300 0.018 0.000 1.191 143 I CB 1.192 39.396 38.000 0.341 0.000 1.343 143 I HN 0.625 nan 8.210 nan 0.000 0.458 155 L N 1.578 122.768 121.223 -0.056 0.000 2.290 155 L HA 0.507 4.823 4.340 -0.041 0.000 0.284 155 L C 0.835 177.658 176.870 -0.079 0.000 1.078 155 L CA -0.123 54.640 54.840 -0.129 0.000 0.815 155 L CB 0.740 42.602 42.059 -0.328 0.000 1.162 155 L HN 0.465 nan 8.230 nan 0.000 0.435 156 S N 2.836 118.529 115.700 -0.012 0.000 2.546 156 S HA -0.035 4.410 4.470 -0.041 0.000 0.290 156 S C 1.364 175.975 174.600 0.019 0.000 1.262 156 S CA -0.201 58.019 58.200 0.033 0.000 1.083 156 S CB 0.115 63.390 63.200 0.125 0.000 0.859 156 S HN 0.725 nan 8.310 nan 0.000 0.495 157 E N 4.460 124.665 120.200 0.009 0.000 2.097 157 E HA -0.222 4.103 4.350 -0.041 0.000 0.196 157 E C 1.402 178.097 176.600 0.159 0.000 1.000 157 E CA 1.628 58.054 56.400 0.043 0.000 0.804 157 E CB -0.282 29.413 29.700 -0.009 0.000 0.740 157 E HN 0.891 nan 8.360 nan 0.000 0.454 158 F N 1.974 121.934 119.950 0.017 0.000 2.102 158 F HA -0.128 4.373 4.527 -0.043 0.000 0.298 158 F C 2.337 178.235 175.800 0.163 0.000 1.105 158 F CA 1.840 59.902 58.000 0.104 0.000 1.239 158 F CB -0.364 38.646 39.000 0.017 0.000 0.991 158 F HN 0.044 nan 8.300 nan 0.000 0.474 159 E N -0.128 120.085 120.200 0.022 0.000 2.085 159 E HA -0.179 4.146 4.350 -0.041 0.000 0.194 159 E C 2.280 178.922 176.600 0.070 0.000 0.994 159 E CA 1.736 58.145 56.400 0.014 0.000 0.801 159 E CB -0.206 29.658 29.700 0.274 0.000 0.743 159 E HN 0.330 nan 8.360 nan 0.000 0.453 160 V N 0.631 120.573 119.914 0.048 0.000 2.307 160 V HA -0.263 3.832 4.120 -0.041 0.000 0.245 160 V C 2.182 178.230 176.094 -0.077 0.000 1.045 160 V CA 2.028 64.321 62.300 -0.012 0.000 1.024 160 V CB -0.795 30.983 31.823 -0.075 0.000 0.651 160 V HN 0.386 nan 8.190 nan 0.000 0.449 161 Y N 2.499 122.732 120.300 -0.112 0.000 2.165 161 Y HA -0.309 4.217 4.550 -0.040 0.000 0.286 161 Y C 2.625 178.411 175.900 -0.190 0.000 1.155 161 Y CA 2.438 60.471 58.100 -0.111 0.000 1.164 161 Y CB -0.378 38.112 38.460 0.050 0.000 0.978 161 Y HN 0.368 nan 8.280 nan 0.000 0.513 162 K N -1.365 118.704 120.400 -0.552 0.000 2.148 162 K HA -0.095 4.200 4.320 -0.041 0.000 0.204 162 K C 1.757 178.088 176.600 -0.449 0.000 1.050 162 K CA 1.749 57.672 56.287 -0.606 0.000 0.942 162 K CB -0.733 31.405 32.500 -0.603 0.000 0.724 162 K HN 0.239 nan 8.250 nan 0.000 0.446 163 T N 1.617 115.986 114.554 -0.309 0.000 2.746 163 T HA -0.064 4.262 4.350 -0.041 0.000 0.267 163 T C 1.885 176.445 174.700 -0.235 0.000 1.039 163 T CA 1.371 63.327 62.100 -0.239 0.000 1.142 163 T CB -0.066 68.776 68.868 -0.044 0.000 0.866 163 T HN 0.142 nan 8.240 nan 0.000 0.444 164 M N 1.354 120.762 119.600 -0.320 0.000 2.132 164 M HA 0.010 4.465 4.480 -0.041 0.000 0.263 164 M C 2.708 178.846 176.300 -0.270 0.000 1.065 164 M CA 1.168 56.275 55.300 -0.322 0.000 1.122 164 M CB -1.615 30.526 32.600 -0.765 0.000 1.365 164 M HN 0.304 nan 8.290 nan 0.000 0.411 165 S N 0.336 115.753 115.700 -0.471 0.000 2.368 165 S HA -0.198 4.247 4.470 -0.041 0.000 0.225 165 S C 2.065 176.508 174.600 -0.261 0.000 1.030 165 S CA 1.644 59.621 58.200 -0.372 0.000 0.999 165 S CB -0.211 62.650 63.200 -0.564 0.000 0.844 165 S HN 0.463 nan 8.310 nan 0.000 0.459 166 K N -0.802 119.385 120.400 -0.354 0.000 2.113 166 K HA -0.159 4.136 4.320 -0.041 0.000 0.208 166 K C 0.907 177.259 176.600 -0.413 0.000 1.047 166 K CA 1.780 57.810 56.287 -0.428 0.000 0.928 166 K CB -0.257 31.863 32.500 -0.632 0.000 0.716 166 K HN 0.588 nan 8.250 nan 0.000 0.446 167 Y N 0.218 120.454 120.300 -0.107 0.000 2.485 167 Y HA 0.247 4.772 4.550 -0.042 0.000 0.260 167 Y C 0.051 175.935 175.900 -0.026 0.000 1.173 167 Y CA -0.350 57.713 58.100 -0.061 0.000 1.252 167 Y CB 0.712 39.137 38.460 -0.058 0.000 1.123 167 Y HN -0.012 nan 8.280 nan 0.000 0.524 168 R N -0.969 119.566 120.500 0.059 0.000 3.875 168 R HA -0.236 4.080 4.340 -0.041 0.000 0.321 168 R C 0.740 177.100 176.300 0.100 0.000 1.196 168 R CA 0.777 56.912 56.100 0.059 0.000 0.868 168 R CB -2.710 27.625 30.300 0.058 0.000 1.333 168 R HN 0.488 nan 8.270 nan 0.000 0.522 169 I N -0.103 120.544 120.570 0.129 0.000 2.333 169 I HA -0.032 4.113 4.170 -0.041 0.000 0.246 169 I C 1.506 177.747 176.117 0.207 0.000 1.106 169 I CA 1.453 62.865 61.300 0.186 0.000 1.411 169 I CB 0.007 38.170 38.000 0.271 0.000 1.082 169 I HN 0.308 nan 8.210 nan 0.000 0.420 170 A N 0.499 123.417 122.820 0.163 0.000 2.269 170 A HA 0.561 4.857 4.320 -0.041 0.000 0.319 170 A C -2.375 175.321 177.584 0.187 0.000 1.110 170 A CA -1.539 50.664 52.037 0.278 0.000 0.847 170 A CB -0.272 18.916 19.000 0.313 0.000 1.161 170 A HN -0.097 nan 8.150 nan 0.000 0.497 171 P HA 0.064 nan 4.420 nan 0.000 0.261 171 P C -0.277 177.147 177.300 0.207 0.000 1.173 171 P CA 0.013 63.229 63.100 0.193 0.000 0.760 171 P CB 0.093 31.911 31.700 0.196 0.000 0.783 172 L N 4.958 126.255 121.223 0.124 0.000 2.601 172 L HA -0.044 4.272 4.340 -0.041 0.000 0.277 172 L C 0.023 176.990 176.870 0.162 0.000 1.219 172 L CA 0.357 55.248 54.840 0.086 0.000 0.915 172 L CB -0.519 41.579 42.059 0.065 0.000 1.160 172 L HN 0.303 nan 8.230 nan 0.000 0.494 173 L N 6.283 127.591 121.223 0.142 0.000 2.500 173 L HA 0.020 4.336 4.340 -0.041 0.000 0.272 173 L C 0.810 177.759 176.870 0.132 0.000 1.149 173 L CA 0.018 54.993 54.840 0.226 0.000 0.897 173 L CB 0.352 42.537 42.059 0.210 0.000 1.178 173 L HN 0.836 nan 8.230 nan 0.000 0.473 174 L N 4.440 125.740 121.223 0.129 0.000 2.145 174 L HA 0.195 4.510 4.340 -0.041 0.000 0.201 174 L C 0.657 177.569 176.870 0.070 0.000 1.075 174 L CA 0.378 55.263 54.840 0.074 0.000 0.773 174 L CB -0.148 41.937 42.059 0.043 0.000 0.936 174 L HN 0.674 nan 8.230 nan 0.000 0.451 175 N N -2.092 116.664 118.700 0.093 0.000 3.046 175 N HA 0.301 5.016 4.740 -0.041 0.000 0.243 175 N C -1.416 174.156 175.510 0.103 0.000 1.452 175 N CA -0.255 52.850 53.050 0.091 0.000 0.882 175 N CB 2.165 40.692 38.487 0.065 0.000 1.425 175 N HN -0.281 nan 8.380 nan 0.000 0.517 176 T N 0.844 115.450 114.554 0.086 0.000 2.900 176 T HA 0.773 5.098 4.350 -0.041 0.000 0.295 176 T C -1.107 173.633 174.700 0.067 0.000 1.044 176 T CA -0.371 61.718 62.100 -0.019 0.000 0.995 176 T CB 0.730 69.582 68.868 -0.027 0.000 1.072 176 T HN 0.363 nan 8.240 nan 0.000 0.473 177 F N -0.640 119.239 119.950 -0.119 0.000 2.675 177 F HA 0.699 5.202 4.527 -0.040 0.000 0.324 177 F C -0.555 175.201 175.800 -0.073 0.000 1.106 177 F CA -1.397 56.554 58.000 -0.082 0.000 0.970 177 F CB 0.715 39.662 39.000 -0.088 0.000 1.385 177 F HN 0.278 nan 8.300 nan 0.000 0.489 178 D N 0.524 121.002 120.400 0.130 0.000 2.344 178 D HA 0.413 5.028 4.640 -0.041 0.000 0.253 178 D C 0.930 177.254 176.300 0.040 0.000 1.255 178 D CA 1.526 55.547 54.000 0.036 0.000 0.894 178 D CB 0.565 41.423 40.800 0.097 0.000 1.067 178 D HN 1.020 nan 8.370 nan 0.000 0.492 179 G N 2.115 110.816 108.800 -0.165 0.000 2.211 179 G HA2 -0.027 3.908 3.960 -0.041 0.000 0.201 179 G HA3 -0.027 3.908 3.960 -0.041 0.000 0.201 179 G C 0.517 175.052 174.900 -0.608 0.000 0.997 179 G CA -0.002 45.030 45.100 -0.113 0.000 0.652 179 G HN 0.948 nan 8.290 nan 0.000 0.500 180 G N -0.733 107.155 108.800 -1.520 0.000 2.634 180 G HA2 0.868 4.803 3.960 -0.041 0.000 0.309 180 G HA3 0.868 4.803 3.960 -0.041 0.000 0.309 180 G C -0.996 172.775 174.900 -1.882 0.000 1.299 180 G CA 0.240 44.070 45.100 -2.117 0.000 0.798 180 G HN 1.160 nan 8.290 nan 0.000 0.490 181 R N -1.444 118.363 120.500 -1.155 0.000 2.764 181 R HA 0.773 5.088 4.340 -0.041 0.000 0.270 181 R C -1.638 174.557 176.300 -0.176 0.000 1.014 181 R CA -0.954 54.867 56.100 -0.464 0.000 0.904 181 R CB 1.573 31.783 30.300 -0.150 0.000 1.236 181 R HN 0.420 nan 8.270 nan 0.000 0.466 182 I N 1.426 122.001 120.570 0.008 0.000 2.406 182 I HA 0.368 4.513 4.170 -0.041 0.000 0.290 182 I C -0.423 175.758 176.117 0.107 0.000 0.999 182 I CA -0.732 60.608 61.300 0.067 0.000 1.124 182 I CB 2.092 40.144 38.000 0.086 0.000 1.289 182 I HN 0.639 nan 8.210 nan 0.000 0.441 183 E N 4.074 124.358 120.200 0.140 0.000 2.320 183 E HA 0.268 4.594 4.350 -0.041 0.000 0.264 183 E C -0.853 175.863 176.600 0.193 0.000 0.923 183 E CA -0.968 55.541 56.400 0.181 0.000 0.796 183 E CB 1.973 31.778 29.700 0.175 0.000 1.262 183 E HN 0.495 nan 8.360 nan 0.000 0.428 184 E N 1.990 122.300 120.200 0.182 0.000 2.529 184 E HA -0.130 4.196 4.350 -0.041 0.000 0.259 184 E C -0.929 175.791 176.600 0.199 0.000 0.966 184 E CA -0.017 56.491 56.400 0.179 0.000 0.937 184 E CB 0.558 30.341 29.700 0.139 0.000 0.923 184 E HN 0.443 nan 8.360 nan 0.000 0.468 185 W N 6.961 128.278 121.300 0.029 0.000 2.356 185 W HA 0.168 4.803 4.660 -0.042 0.000 0.311 185 W C -1.433 174.981 176.519 -0.175 0.000 1.328 185 W CA -0.834 56.468 57.345 -0.072 0.000 1.251 185 W CB 0.528 29.927 29.460 -0.103 0.000 1.280 185 W HN 0.401 nan 8.180 nan 0.000 0.524 186 L N 7.077 127.797 121.223 -0.839 0.000 2.305 186 L HA 0.069 4.384 4.340 -0.041 0.000 0.281 186 L C 0.399 176.692 176.870 -0.961 0.000 1.085 186 L CA -0.189 54.259 54.840 -0.654 0.000 0.813 186 L CB 0.717 42.533 42.059 -0.404 0.000 1.157 186 L HN 0.452 nan 8.230 nan 0.000 0.436 187 Y N 1.578 121.703 120.300 -0.291 0.000 2.519 187 Y HA 0.118 4.644 4.550 -0.040 0.000 0.287 187 Y C 1.672 177.526 175.900 -0.077 0.000 1.128 187 Y CA 0.641 58.678 58.100 -0.105 0.000 1.282 187 Y CB -0.091 38.386 38.460 0.028 0.000 1.027 187 Y HN 0.710 nan 8.280 nan 0.000 0.551 188 G N -0.784 108.009 108.800 -0.011 0.000 2.624 188 G HA2 0.210 4.145 3.960 -0.041 0.000 0.217 188 G HA3 0.210 4.145 3.960 -0.041 0.000 0.217 188 G C -0.708 174.173 174.900 -0.032 0.000 1.506 188 G CA -0.290 44.812 45.100 0.004 0.000 1.072 188 G HN 0.013 nan 8.290 nan 0.000 0.568 189 D N -0.687 119.700 120.400 -0.023 0.000 2.581 189 D HA 0.394 5.009 4.640 -0.041 0.000 0.232 189 D C -2.700 173.586 176.300 -0.024 0.000 1.143 189 D CA -0.813 53.178 54.000 -0.016 0.000 0.881 189 D CB 2.110 42.922 40.800 0.020 0.000 1.500 189 D HN -0.028 nan 8.370 nan 0.000 0.458 190 P HA 0.125 nan 4.420 nan 0.000 0.269 190 P C 0.070 177.376 177.300 0.010 0.000 1.215 190 P CA -0.249 62.843 63.100 -0.013 0.000 0.780 190 P CB 0.669 32.367 31.700 -0.003 0.000 0.898 191 L N 1.056 122.289 121.223 0.016 0.000 2.483 191 L HA 0.072 4.387 4.340 -0.041 0.000 0.276 191 L C 1.304 178.202 176.870 0.047 0.000 1.213 191 L CA 0.243 55.105 54.840 0.037 0.000 0.843 191 L CB -0.003 42.090 42.059 0.055 0.000 1.107 191 L HN 0.512 nan 8.230 nan 0.000 0.487 192 S N 1.892 117.620 115.700 0.046 0.000 2.669 192 S HA 0.178 4.624 4.470 -0.041 0.000 0.270 192 S C 0.836 175.461 174.600 0.042 0.000 1.225 192 S CA -0.696 57.531 58.200 0.045 0.000 0.991 192 S CB 1.280 64.502 63.200 0.038 0.000 0.987 192 S HN 0.533 nan 8.310 nan 0.000 0.552 193 I N 0.810 121.397 120.570 0.029 0.000 2.394 193 I HA -0.078 4.067 4.170 -0.041 0.000 0.251 193 I C 1.523 177.635 176.117 -0.008 0.000 1.136 193 I CA 1.506 62.807 61.300 0.002 0.000 1.425 193 I CB -0.819 37.170 38.000 -0.019 0.000 1.079 193 I HN 0.711 nan 8.210 nan 0.000 0.425 194 D N 0.416 120.818 120.400 0.003 0.000 2.183 194 D HA -0.144 4.471 4.640 -0.041 0.000 0.203 194 D C 1.660 177.966 176.300 0.009 0.000 0.969 194 D CA 0.914 54.913 54.000 -0.001 0.000 0.842 194 D CB -0.207 40.595 40.800 0.003 0.000 0.957 194 D HN 0.371 nan 8.370 nan 0.000 0.484 195 D N 0.827 121.242 120.400 0.025 0.000 2.158 195 D HA -0.132 4.484 4.640 -0.041 0.000 0.197 195 D C 2.194 178.527 176.300 0.055 0.000 0.995 195 D CA 0.467 54.491 54.000 0.040 0.000 0.846 195 D CB -0.215 40.615 40.800 0.050 0.000 0.941 195 D HN 0.292 nan 8.370 nan 0.000 0.456 196 L N 0.244 121.499 121.223 0.053 0.000 2.456 196 L HA -0.100 4.215 4.340 -0.041 0.000 0.224 196 L C 2.052 178.926 176.870 0.008 0.000 1.148 196 L CA 0.786 55.666 54.840 0.066 0.000 0.825 196 L CB -0.230 41.823 42.059 -0.010 0.000 0.937 196 L HN -0.023 nan 8.230 nan 0.000 0.450 197 K N -0.467 119.927 120.400 -0.010 0.000 2.305 197 K HA -0.024 4.272 4.320 -0.041 0.000 0.199 197 K C 0.925 177.525 176.600 -0.001 0.000 1.047 197 K CA -0.035 56.236 56.287 -0.026 0.000 0.976 197 K CB -0.032 32.450 32.500 -0.030 0.000 0.765 197 K HN 0.125 nan 8.250 nan 0.000 0.474 198 N N 2.159 120.871 118.700 0.021 0.000 2.431 198 N HA -0.017 4.699 4.740 -0.041 0.000 0.265 198 N C 0.225 175.760 175.510 0.042 0.000 1.184 198 N CA 0.430 53.496 53.050 0.027 0.000 0.943 198 N CB 0.913 39.418 38.487 0.031 0.000 1.080 198 N HN 0.015 nan 8.380 nan 0.000 0.477 199 K N 1.448 121.867 120.400 0.031 0.000 2.097 199 K HA -0.119 4.177 4.320 -0.041 0.000 0.206 199 K C 1.687 178.315 176.600 0.047 0.000 1.049 199 K CA 1.035 57.346 56.287 0.041 0.000 0.933 199 K CB 0.010 32.524 32.500 0.023 0.000 0.717 199 K HN 0.499 nan 8.250 nan 0.000 0.442 200 S N 0.849 116.569 115.700 0.034 0.000 2.402 200 S HA -0.056 4.389 4.470 -0.041 0.000 0.229 200 S C 1.845 176.465 174.600 0.034 0.000 1.021 200 S CA 0.720 58.936 58.200 0.026 0.000 0.974 200 S CB -0.096 63.115 63.200 0.018 0.000 0.800 200 S HN 0.193 nan 8.310 nan 0.000 0.484 201 I N 0.908 121.509 120.570 0.050 0.000 2.233 201 I HA -0.110 4.035 4.170 -0.041 0.000 0.243 201 I C 2.196 178.374 176.117 0.101 0.000 1.093 201 I CA 0.843 62.181 61.300 0.063 0.000 1.380 201 I CB -0.384 37.658 38.000 0.070 0.000 1.067 201 I HN 0.301 nan 8.210 nan 0.000 0.413 202 L N 0.157 121.476 121.223 0.159 0.000 2.043 202 L HA -0.256 4.060 4.340 -0.041 0.000 0.212 202 L C 2.613 179.580 176.870 0.161 0.000 1.075 202 L CA 1.233 56.243 54.840 0.283 0.000 0.752 202 L CB -0.690 41.554 42.059 0.309 0.000 0.891 202 L HN 0.091 nan 8.230 nan 0.000 0.432 203 V N 0.088 120.040 119.914 0.063 0.000 2.295 203 V HA -0.242 3.853 4.120 -0.041 0.000 0.246 203 V C 2.599 178.647 176.094 -0.075 0.000 1.049 203 V CA 2.124 64.406 62.300 -0.030 0.000 1.024 203 V CB -1.175 30.640 31.823 -0.014 0.000 0.648 203 V HN 0.594 nan 8.190 nan 0.000 0.447 204 G N -0.474 108.305 108.800 -0.034 0.000 2.422 204 G HA2 -0.220 3.715 3.960 -0.041 0.000 0.218 204 G HA3 -0.220 3.715 3.960 -0.041 0.000 0.218 204 G C 1.569 176.422 174.900 -0.078 0.000 1.146 204 G CA 1.032 46.105 45.100 -0.046 0.000 0.769 204 G HN 0.497 nan 8.290 nan 0.000 0.547 205 I N 1.164 121.691 120.570 -0.071 0.000 2.252 205 I HA -0.112 4.033 4.170 -0.041 0.000 0.245 205 I C 3.269 179.258 176.117 -0.214 0.000 1.102 205 I CA 0.871 62.094 61.300 -0.128 0.000 1.385 205 I CB -0.183 37.735 38.000 -0.138 0.000 1.064 205 I HN 0.240 nan 8.210 nan 0.000 0.414 206 A N 0.947 123.505 122.820 -0.436 0.000 1.933 206 A HA -0.207 4.088 4.320 -0.041 0.000 0.218 206 A C 2.076 179.470 177.584 -0.317 0.000 1.175 206 A CA 1.766 53.343 52.037 -0.767 0.000 0.628 206 A CB -0.635 17.618 19.000 -1.245 0.000 0.814 206 A HN 0.399 nan 8.150 nan 0.000 0.444 207 N N 0.196 118.764 118.700 -0.221 0.000 2.058 207 N HA -0.129 4.586 4.740 -0.041 0.000 0.191 207 N C 1.775 177.221 175.510 -0.108 0.000 1.037 207 N CA 1.681 54.644 53.050 -0.145 0.000 0.848 207 N CB -0.634 37.793 38.487 -0.100 0.000 1.021 207 N HN 0.242 nan 8.380 nan 0.000 0.422 208 V N 1.399 121.259 119.914 -0.089 0.000 2.295 208 V HA -0.177 3.919 4.120 -0.041 0.000 0.246 208 V C 2.369 178.452 176.094 -0.019 0.000 1.049 208 V CA 1.095 63.366 62.300 -0.048 0.000 1.024 208 V CB -0.449 31.335 31.823 -0.065 0.000 0.648 208 V HN 0.186 nan 8.190 nan 0.000 0.447 209 L N 0.959 122.150 121.223 -0.053 0.000 2.093 209 L HA 0.030 4.346 4.340 -0.041 0.000 0.208 209 L C 2.323 179.178 176.870 -0.024 0.000 1.085 209 L CA 2.212 57.043 54.840 -0.014 0.000 0.755 209 L CB -1.184 40.902 42.059 0.045 0.000 0.904 209 L HN 0.279 nan 8.230 nan 0.000 0.435 210 G N -0.776 107.930 108.800 -0.156 0.000 2.418 210 G HA2 -0.271 3.665 3.960 -0.041 0.000 0.217 210 G HA3 -0.271 3.665 3.960 -0.041 0.000 0.217 210 G C 1.695 176.530 174.900 -0.109 0.000 1.158 210 G CA 0.898 45.712 45.100 -0.476 0.000 0.771 210 G HN 0.390 nan 8.290 nan 0.000 0.545 211 K N -0.522 119.858 120.400 -0.034 0.000 2.025 211 K HA 0.030 4.325 4.320 -0.041 0.000 0.207 211 K C 2.134 178.804 176.600 0.117 0.000 1.049 211 K CA 1.012 57.317 56.287 0.030 0.000 0.933 211 K CB -0.364 32.151 32.500 0.025 0.000 0.714 211 K HN 0.287 nan 8.250 nan 0.000 0.438 212 F N 1.740 121.692 119.950 0.004 0.000 2.154 212 F HA -0.244 4.257 4.527 -0.042 0.000 0.301 212 F C 1.771 177.690 175.800 0.197 0.000 1.087 212 F CA 1.730 59.770 58.000 0.068 0.000 1.274 212 F CB -0.301 38.723 39.000 0.040 0.000 1.009 212 F HN 0.165 nan 8.300 nan 0.000 0.485 213 H N -1.256 117.845 119.070 0.052 0.000 2.546 213 H HA -0.051 4.480 4.556 -0.042 0.000 0.277 213 H C 2.018 177.448 175.328 0.169 0.000 1.004 213 H CA 0.972 57.036 56.048 0.027 0.000 1.231 213 H CB 0.035 29.896 29.762 0.165 0.000 1.382 213 H HN 0.398 nan 8.280 nan 0.000 0.580 214 T N -1.423 113.270 114.554 0.231 0.000 3.088 214 T HA -0.063 4.262 4.350 -0.041 0.000 0.259 214 T C 1.907 176.589 174.700 -0.029 0.000 1.122 214 T CA 0.037 62.189 62.100 0.086 0.000 1.095 214 T CB -0.196 68.657 68.868 -0.024 0.000 0.930 214 T HN 0.106 nan 8.240 nan 0.000 0.508 215 L N 2.125 123.286 121.223 -0.103 0.000 2.021 215 L HA -0.098 4.217 4.340 -0.041 0.000 0.215 215 L C 2.765 179.518 176.870 -0.196 0.000 1.074 215 L CA 2.047 56.754 54.840 -0.222 0.000 0.760 215 L CB -1.192 40.675 42.059 -0.320 0.000 0.889 215 L HN 0.404 nan 8.230 nan 0.000 0.433 216 S N -0.514 115.129 115.700 -0.094 0.000 2.387 216 S HA -0.251 4.195 4.470 -0.041 0.000 0.230 216 S C 2.086 176.681 174.600 -0.008 0.000 1.035 216 S CA 1.668 59.868 58.200 -0.001 0.000 1.014 216 S CB -0.297 62.993 63.200 0.150 0.000 0.836 216 S HN 0.722 nan 8.310 nan 0.000 0.466 217 R N -0.488 120.002 120.500 -0.016 0.000 2.265 217 R HA 0.289 4.605 4.340 -0.041 0.000 0.194 217 R C 1.879 178.146 176.300 -0.054 0.000 0.931 217 R CA 0.322 56.406 56.100 -0.026 0.000 1.032 217 R CB -0.104 30.181 30.300 -0.025 0.000 0.980 217 R HN 0.234 nan 8.270 nan 0.000 0.497 218 K N -0.070 120.278 120.400 -0.086 0.000 2.348 218 K HA 0.206 4.502 4.320 -0.041 0.000 0.194 218 K C 0.324 176.855 176.600 -0.115 0.000 1.052 218 K CA 0.053 56.283 56.287 -0.095 0.000 1.004 218 K CB 0.512 32.951 32.500 -0.102 0.000 0.873 218 K HN -0.013 nan 8.250 nan 0.000 0.523 219 R N 0.229 120.622 120.500 -0.179 0.000 2.923 219 R HA 0.213 4.529 4.340 -0.041 0.000 0.252 219 R C -0.479 175.770 176.300 -0.085 0.000 1.130 219 R CA -0.600 55.389 56.100 -0.184 0.000 1.043 219 R CB 0.595 30.580 30.300 -0.526 0.000 1.205 219 R HN 0.095 nan 8.270 nan 0.000 0.495 220 H N 2.245 121.254 119.070 -0.102 0.000 2.724 220 H HA 0.275 4.807 4.556 -0.040 0.000 0.278 220 H C -0.382 174.865 175.328 -0.135 0.000 1.159 220 H CA -0.255 55.735 56.048 -0.097 0.000 1.254 220 H CB 0.181 29.901 29.762 -0.069 0.000 1.412 220 H HN 0.266 nan 8.280 nan 0.000 0.488 221 L N 5.937 126.859 121.223 -0.502 0.000 2.464 221 L HA 0.173 4.488 4.340 -0.041 0.000 0.264 221 L C -1.785 174.578 176.870 -0.844 0.000 1.199 221 L CA -1.905 52.574 54.840 -0.601 0.000 0.818 221 L CB 0.237 42.003 42.059 -0.488 0.000 1.102 221 L HN 0.534 nan 8.230 nan 0.000 0.473 222 P HA -0.012 nan 4.420 nan 0.000 0.262 222 P C -0.081 176.675 177.300 -0.907 0.000 1.199 222 P CA 0.310 62.797 63.100 -1.022 0.000 0.763 222 P CB 0.415 31.243 31.700 -1.453 0.000 0.790 223 E N 1.618 121.543 120.200 -0.458 0.000 2.347 223 E HA -0.189 4.136 4.350 -0.041 0.000 0.196 223 E C 1.248 177.781 176.600 -0.113 0.000 1.008 223 E CA 0.659 56.911 56.400 -0.247 0.000 0.852 223 E CB -0.192 29.460 29.700 -0.079 0.000 0.783 223 E HN 0.715 nan 8.360 nan 0.000 0.505 224 H N -1.960 117.068 119.070 -0.070 0.000 2.529 224 H HA -0.029 4.502 4.556 -0.042 0.000 0.277 224 H C 0.044 175.503 175.328 0.218 0.000 0.999 224 H CA -0.225 55.859 56.048 0.059 0.000 1.256 224 H CB -0.295 29.508 29.762 0.068 0.000 1.402 224 H HN -0.006 nan 8.280 nan 0.000 0.566 225 W N 3.212 124.308 121.300 -0.340 0.000 2.347 225 W HA 0.058 4.698 4.660 -0.034 0.000 0.333 225 W C 0.397 176.932 176.519 0.028 0.000 1.383 225 W CA -0.699 56.584 57.345 -0.103 0.000 1.283 225 W CB -0.181 29.286 29.460 0.011 0.000 1.253 225 W HN 0.238 nan 8.180 nan 0.000 0.563 226 D N 3.421 123.977 120.400 0.260 0.000 2.531 226 D HA -0.091 4.524 4.640 -0.041 0.000 0.239 226 D C 0.875 177.248 176.300 0.122 0.000 1.144 226 D CA 0.614 54.700 54.000 0.143 0.000 0.869 226 D CB 0.824 41.687 40.800 0.105 0.000 1.160 226 D HN 0.273 nan 8.370 nan 0.000 0.484 227 K N 2.121 122.493 120.400 -0.045 0.000 2.374 227 K HA 0.059 4.354 4.320 -0.041 0.000 0.196 227 K C 0.295 176.825 176.600 -0.116 0.000 1.023 227 K CA -0.086 56.058 56.287 -0.238 0.000 1.103 227 K CB 0.084 32.324 32.500 -0.434 0.000 0.848 227 K HN 0.335 nan 8.250 nan 0.000 0.528 228 T N 4.753 119.292 114.554 -0.025 0.000 2.817 228 T HA 0.096 4.421 4.350 -0.041 0.000 0.295 228 T C -2.518 172.145 174.700 -0.061 0.000 0.958 228 T CA -0.993 61.115 62.100 0.013 0.000 1.157 228 T CB 0.553 69.469 68.868 0.079 0.000 0.898 228 T HN -0.019 nan 8.240 nan 0.000 0.536 229 P HA 0.052 nan 4.420 nan 0.000 0.264 229 P C 0.491 177.590 177.300 -0.335 0.000 1.183 229 P CA -0.224 62.576 63.100 -0.499 0.000 0.763 229 P CB 0.284 31.279 31.700 -1.175 0.000 0.807 230 C N 2.616 121.762 119.300 -0.256 0.000 2.432 230 C HA -0.091 4.344 4.460 -0.041 0.000 0.282 230 C C 2.668 177.540 174.990 -0.197 0.000 1.388 230 C CA 0.480 59.384 59.018 -0.191 0.000 1.777 230 C CB -1.071 26.565 27.740 -0.173 0.000 1.882 230 C HN 0.459 nan 8.230 nan 0.000 0.520 231 V N 0.801 120.596 119.914 -0.198 0.000 2.332 231 V HA -0.212 3.884 4.120 -0.041 0.000 0.248 231 V C 2.173 178.295 176.094 0.046 0.000 1.055 231 V CA 2.096 64.343 62.300 -0.089 0.000 1.038 231 V CB -0.672 31.169 31.823 0.031 0.000 0.651 231 V HN 0.394 nan 8.190 nan 0.000 0.450 232 F N 0.679 120.670 119.950 0.069 0.000 2.075 232 F HA -0.091 4.409 4.527 -0.044 0.000 0.297 232 F C 2.362 178.146 175.800 -0.027 0.000 1.113 232 F CA 1.063 59.095 58.000 0.054 0.000 1.218 232 F CB -1.176 37.855 39.000 0.052 0.000 0.984 232 F HN 0.085 nan 8.300 nan 0.000 0.472 233 K N -0.157 120.304 120.400 0.101 0.000 2.032 233 K HA -0.188 4.107 4.320 -0.041 0.000 0.209 233 K C 2.135 178.595 176.600 -0.233 0.000 1.048 233 K CA 1.855 58.111 56.287 -0.051 0.000 0.927 233 K CB -0.448 32.002 32.500 -0.083 0.000 0.712 233 K HN 0.282 nan 8.250 nan 0.000 0.441 234 M N -0.015 119.356 119.600 -0.383 0.000 2.099 234 M HA -0.164 4.292 4.480 -0.041 0.000 0.262 234 M C 2.453 178.477 176.300 -0.461 0.000 1.067 234 M CA 1.415 56.221 55.300 -0.822 0.000 1.124 234 M CB -0.276 31.759 32.600 -0.942 0.000 1.353 234 M HN 0.125 nan 8.290 nan 0.000 0.410 235 M N 0.635 120.163 119.600 -0.120 0.000 2.117 235 M HA -0.208 4.248 4.480 -0.041 0.000 0.262 235 M C 1.706 178.110 176.300 0.173 0.000 1.065 235 M CA 1.864 57.240 55.300 0.126 0.000 1.114 235 M CB -0.455 32.269 32.600 0.207 0.000 1.361 235 M HN 0.181 nan 8.290 nan 0.000 0.408 236 D N -0.605 119.849 120.400 0.090 0.000 2.077 236 D HA -0.187 4.429 4.640 -0.041 0.000 0.196 236 D C 2.159 178.483 176.300 0.038 0.000 0.986 236 D CA 1.082 55.128 54.000 0.076 0.000 0.829 236 D CB -0.170 40.662 40.800 0.053 0.000 0.983 236 D HN 0.337 nan 8.370 nan 0.000 0.453 237 R N -0.138 120.343 120.500 -0.031 0.000 2.080 237 R HA -0.166 4.149 4.340 -0.041 0.000 0.236 237 R C 2.364 178.756 176.300 0.153 0.000 1.137 237 R CA 1.455 57.549 56.100 -0.010 0.000 0.943 237 R CB -0.386 29.830 30.300 -0.140 0.000 0.846 237 R HN 0.329 nan 8.270 nan 0.000 0.431 238 W N 0.645 121.990 121.300 0.075 0.000 2.467 238 W HA 0.011 4.672 4.660 0.001 0.000 0.275 238 W C 2.233 178.727 176.519 -0.042 0.000 1.239 238 W CA 0.244 57.642 57.345 0.088 0.000 1.266 238 W CB -0.719 28.864 29.460 0.206 0.000 1.112 238 W HN 0.241 nan 8.180 nan 0.000 0.576 239 R N 0.299 120.872 120.500 0.123 0.000 2.062 239 R HA -0.134 4.181 4.340 -0.041 0.000 0.229 239 R C 2.083 178.245 176.300 -0.231 0.000 1.128 239 R CA 1.105 57.009 56.100 -0.327 0.000 0.960 239 R CB -0.594 29.651 30.300 -0.092 0.000 0.855 239 R HN 0.007 nan 8.270 nan 0.000 0.432 240 L N 1.177 122.350 121.223 -0.083 0.000 1.990 240 L HA -0.188 4.127 4.340 -0.041 0.000 0.213 240 L C 2.617 179.390 176.870 -0.163 0.000 1.072 240 L CA 2.306 57.088 54.840 -0.096 0.000 0.755 240 L CB -0.923 41.109 42.059 -0.046 0.000 0.889 240 L HN 0.315 nan 8.230 nan 0.000 0.432 241 A N -1.475 121.262 122.820 -0.137 0.000 1.933 241 A HA -0.135 4.160 4.320 -0.041 0.000 0.218 241 A C 2.360 179.622 177.584 -0.537 0.000 1.175 241 A CA 1.761 53.643 52.037 -0.259 0.000 0.628 241 A CB -0.835 18.106 19.000 -0.098 0.000 0.814 241 A HN 0.242 nan 8.150 nan 0.000 0.444 242 V N -0.162 119.537 119.914 -0.357 0.000 2.548 242 V HA -0.155 3.940 4.120 -0.041 0.000 0.249 242 V C 2.611 178.527 176.094 -0.297 0.000 1.055 242 V CA 2.052 64.181 62.300 -0.286 0.000 1.065 242 V CB -0.464 31.219 31.823 -0.233 0.000 0.681 242 V HN 0.553 nan 8.190 nan 0.000 0.462 243 S N 1.027 116.551 115.700 -0.294 0.000 2.447 243 S HA -0.116 4.329 4.470 -0.041 0.000 0.233 243 S C 1.601 176.078 174.600 -0.204 0.000 1.006 243 S CA 0.993 59.075 58.200 -0.196 0.000 0.957 243 S CB -0.337 62.772 63.200 -0.152 0.000 0.773 243 S HN 0.660 nan 8.310 nan 0.000 0.507 244 N N 0.437 118.935 118.700 -0.336 0.000 2.461 244 N HA 0.067 4.782 4.740 -0.041 0.000 0.188 244 N C -0.345 174.997 175.510 -0.280 0.000 1.134 244 N CA 0.263 53.130 53.050 -0.305 0.000 0.878 244 N CB -0.070 38.216 38.487 -0.335 0.000 0.972 244 N HN 0.520 nan 8.380 nan 0.000 0.456 245 Y N 1.030 121.208 120.300 -0.203 0.000 2.299 245 Y HA 0.186 4.661 4.550 -0.125 0.000 0.326 245 Y C 1.133 176.962 175.900 -0.119 0.000 1.164 245 Y CA -0.764 57.167 58.100 -0.282 0.000 1.234 245 Y CB 1.298 39.321 38.460 -0.729 0.000 1.219 245 Y HN -0.297 nan 8.280 nan 0.000 0.497 246 K N 1.602 122.106 120.400 0.174 0.000 2.126 246 K HA 0.120 4.415 4.320 -0.041 0.000 0.257 246 K C -0.141 176.585 176.600 0.210 0.000 1.007 246 K CA -0.135 56.243 56.287 0.152 0.000 0.928 246 K CB 0.302 32.882 32.500 0.134 0.000 1.013 246 K HN 0.910 nan 8.250 nan 0.000 0.473 247 N N 1.105 119.886 118.700 0.135 0.000 2.747 247 N HA -0.190 4.526 4.740 -0.041 0.000 0.249 247 N C 0.297 175.878 175.510 0.119 0.000 1.107 247 N CA -0.068 53.044 53.050 0.102 0.000 0.707 247 N CB -0.558 37.965 38.487 0.060 0.000 1.054 247 N HN 0.371 nan 8.380 nan 0.000 0.555 248 L N 0.176 121.483 121.223 0.139 0.000 2.201 248 L HA -0.093 4.223 4.340 -0.041 0.000 0.212 248 L C 2.672 179.591 176.870 0.081 0.000 1.105 248 L CA 2.509 57.432 54.840 0.139 0.000 0.775 248 L CB -1.634 40.505 42.059 0.132 0.000 0.913 248 L HN 0.554 nan 8.230 nan 0.000 0.440 249 D N -0.905 119.530 120.400 0.059 0.000 2.265 249 D HA -0.186 4.429 4.640 -0.041 0.000 0.208 249 D C 2.048 178.352 176.300 0.007 0.000 0.977 249 D CA 1.257 55.282 54.000 0.042 0.000 0.871 249 D CB -0.344 40.477 40.800 0.035 0.000 0.925 249 D HN 0.301 nan 8.370 nan 0.000 0.485 250 K N -0.629 119.750 120.400 -0.036 0.000 2.486 250 K HA 0.192 4.487 4.320 -0.041 0.000 0.194 250 K C 2.241 178.743 176.600 -0.163 0.000 1.033 250 K CA 0.710 56.933 56.287 -0.108 0.000 1.004 250 K CB 0.318 32.716 32.500 -0.170 0.000 0.798 250 K HN 0.632 nan 8.250 nan 0.000 0.495 251 V N -0.713 119.137 119.914 -0.106 0.000 2.403 251 V HA 0.150 4.246 4.120 -0.041 0.000 0.239 251 V C 1.156 177.281 176.094 0.052 0.000 1.041 251 V CA 1.344 63.625 62.300 -0.033 0.000 1.051 251 V CB 0.503 32.370 31.823 0.072 0.000 0.704 251 V HN 0.498 nan 8.190 nan 0.000 0.472 252 T N -2.027 112.576 114.554 0.082 0.000 2.982 252 T HA 0.519 4.844 4.350 -0.041 0.000 0.321 252 T C 0.370 175.135 174.700 0.109 0.000 1.229 252 T CA 0.144 62.307 62.100 0.106 0.000 1.044 252 T CB 1.621 70.580 68.868 0.152 0.000 1.184 252 T HN 0.206 nan 8.240 nan 0.000 0.477 253 L N 1.709 122.986 121.223 0.090 0.000 2.261 253 L HA 0.266 4.582 4.340 -0.041 0.000 0.216 253 L C 1.953 178.875 176.870 0.086 0.000 1.114 253 L CA 2.772 57.655 54.840 0.073 0.000 0.777 253 L CB -1.806 40.285 42.059 0.054 0.000 0.910 253 L HN 1.041 nan 8.230 nan 0.000 0.440 254 D N -1.508 118.969 120.400 0.129 0.000 2.615 254 D HA 0.403 5.019 4.640 -0.041 0.000 0.236 254 D C 1.595 178.001 176.300 0.177 0.000 1.233 254 D CA 0.377 54.442 54.000 0.107 0.000 0.829 254 D CB -0.021 40.825 40.800 0.076 0.000 1.024 254 D HN 0.528 nan 8.370 nan 0.000 0.490 255 I N 1.164 121.861 120.570 0.213 0.000 2.226 255 I HA -0.213 3.933 4.170 -0.041 0.000 0.245 255 I C 2.066 178.317 176.117 0.223 0.000 1.100 255 I CA 2.036 63.511 61.300 0.292 0.000 1.374 255 I CB -0.002 38.127 38.000 0.213 0.000 1.057 255 I HN 0.363 nan 8.210 nan 0.000 0.413 256 N N 1.024 119.790 118.700 0.110 0.000 2.289 256 N HA -0.271 4.444 4.740 -0.041 0.000 0.184 256 N C 1.777 177.297 175.510 0.017 0.000 1.016 256 N CA 1.621 54.711 53.050 0.067 0.000 0.872 256 N CB -0.897 37.615 38.487 0.043 0.000 0.973 256 N HN 0.485 nan 8.380 nan 0.000 0.433 257 K N 0.252 120.611 120.400 -0.068 0.000 2.063 257 K HA -0.187 4.108 4.320 -0.041 0.000 0.208 257 K C 1.241 177.671 176.600 -0.284 0.000 1.048 257 K CA 1.266 57.418 56.287 -0.225 0.000 0.928 257 K CB -0.293 31.974 32.500 -0.388 0.000 0.713 257 K HN 0.326 nan 8.250 nan 0.000 0.442 258 Y N 0.707 121.020 120.300 0.022 0.000 2.337 258 Y HA -0.056 4.470 4.550 -0.040 0.000 0.293 258 Y C 2.283 178.265 175.900 0.137 0.000 1.123 258 Y CA 0.237 58.326 58.100 -0.018 0.000 1.201 258 Y CB 0.013 38.468 38.460 -0.008 0.000 1.011 258 Y HN -0.025 nan 8.280 nan 0.000 0.545 259 I N 0.442 121.193 120.570 0.302 0.000 2.208 259 I HA -0.313 3.832 4.170 -0.041 0.000 0.245 259 I C 1.947 178.142 176.117 0.130 0.000 1.097 259 I CA 1.690 63.118 61.300 0.214 0.000 1.363 259 I CB -1.186 36.865 38.000 0.086 0.000 1.051 259 I HN 0.394 nan 8.210 nan 0.000 0.413 260 Q N 0.170 119.987 119.800 0.028 0.000 2.119 260 Q HA -0.168 4.147 4.340 -0.041 0.000 0.201 260 Q C 2.125 177.933 176.000 -0.320 0.000 0.972 260 Q CA 0.948 56.656 55.803 -0.158 0.000 0.847 260 Q CB 0.005 28.706 28.738 -0.061 0.000 0.903 260 Q HN 0.420 nan 8.270 nan 0.000 0.433 261 E N 0.391 120.509 120.200 -0.136 0.000 2.077 261 E HA -0.171 4.154 4.350 -0.041 0.000 0.193 261 E C 2.222 178.816 176.600 -0.010 0.000 0.989 261 E CA 1.516 57.868 56.400 -0.080 0.000 0.800 261 E CB -0.212 29.381 29.700 -0.179 0.000 0.746 261 E HN 0.378 nan 8.360 nan 0.000 0.452 262 S N 1.288 117.008 115.700 0.034 0.000 2.353 262 S HA -0.246 4.199 4.470 -0.041 0.000 0.222 262 S C 2.036 176.777 174.600 0.236 0.000 1.035 262 S CA 1.843 60.157 58.200 0.190 0.000 1.025 262 S CB -0.978 62.455 63.200 0.387 0.000 0.902 262 S HN 0.560 nan 8.310 nan 0.000 0.440 263 H N 0.151 119.346 119.070 0.208 0.000 2.495 263 H HA 0.304 4.835 4.556 -0.043 0.000 0.287 263 H C 1.961 177.383 175.328 0.156 0.000 1.033 263 H CA 1.025 57.171 56.048 0.163 0.000 1.307 263 H CB -0.368 29.454 29.762 0.099 0.000 1.401 263 H HN 0.339 nan 8.280 nan 0.000 0.555 264 K N 0.500 120.872 120.400 -0.045 0.000 2.097 264 K HA -0.098 4.198 4.320 -0.041 0.000 0.205 264 K C 1.833 178.548 176.600 0.191 0.000 1.050 264 K CA 1.089 57.421 56.287 0.074 0.000 0.938 264 K CB -0.883 31.624 32.500 0.012 0.000 0.718 264 K HN 0.535 nan 8.250 nan 0.000 0.442 265 F N 0.823 120.846 119.950 0.122 0.000 2.128 265 F HA 0.094 4.597 4.527 -0.040 0.000 0.295 265 F C 1.843 177.793 175.800 0.251 0.000 1.100 265 F CA 1.482 59.601 58.000 0.198 0.000 1.260 265 F CB -0.158 38.957 39.000 0.192 0.000 1.009 265 F HN 0.016 nan 8.300 nan 0.000 0.476 266 L N 0.465 121.857 121.223 0.283 0.000 2.042 266 L HA -0.262 4.054 4.340 -0.041 0.000 0.210 266 L C 2.526 179.417 176.870 0.034 0.000 1.076 266 L CA 2.033 56.986 54.840 0.188 0.000 0.749 266 L CB -0.734 41.467 42.059 0.238 0.000 0.893 266 L HN 0.192 nan 8.230 nan 0.000 0.432 267 K N 0.011 120.451 120.400 0.066 0.000 2.057 267 K HA -0.230 4.065 4.320 -0.041 0.000 0.206 267 K C 2.145 178.754 176.600 0.015 0.000 1.050 267 K CA 1.349 57.655 56.287 0.032 0.000 0.935 267 K CB -0.285 32.261 32.500 0.078 0.000 0.715 267 K HN 0.075 nan 8.250 nan 0.000 0.439 268 F N 1.118 121.001 119.950 -0.111 0.000 2.095 268 F HA -0.171 4.330 4.527 -0.042 0.000 0.298 268 F C 1.857 177.541 175.800 -0.194 0.000 1.104 268 F CA 1.373 59.283 58.000 -0.149 0.000 1.232 268 F CB -0.354 38.532 39.000 -0.191 0.000 0.987 268 F HN 0.056 nan 8.300 nan 0.000 0.475 269 I N 0.628 120.977 120.570 -0.368 0.000 2.614 269 I HA -0.229 3.916 4.170 -0.041 0.000 0.258 269 I C 2.118 178.143 176.117 -0.153 0.000 1.189 269 I CA 1.363 62.423 61.300 -0.400 0.000 1.462 269 I CB -0.555 37.118 38.000 -0.545 0.000 1.092 269 I HN 0.086 nan 8.210 nan 0.000 0.442 270 K N -0.037 120.315 120.400 -0.080 0.000 2.057 270 K HA -0.104 4.191 4.320 -0.041 0.000 0.207 270 K C 2.022 178.567 176.600 -0.092 0.000 1.049 270 K CA 1.681 57.945 56.287 -0.038 0.000 0.931 270 K CB -0.162 32.270 32.500 -0.114 0.000 0.714 270 K HN 0.305 nan 8.250 nan 0.000 0.440 271 I N -0.565 119.900 120.570 -0.176 0.000 2.277 271 I HA -0.239 3.906 4.170 -0.041 0.000 0.243 271 I C 2.213 178.174 176.117 -0.261 0.000 1.094 271 I CA 0.906 62.092 61.300 -0.191 0.000 1.393 271 I CB -0.185 37.701 38.000 -0.191 0.000 1.078 271 I HN 0.113 nan 8.210 nan 0.000 0.417 272 Y N 1.825 121.778 120.300 -0.578 0.000 2.181 272 Y HA -0.278 4.247 4.550 -0.041 0.000 0.288 272 Y C 2.686 178.362 175.900 -0.375 0.000 1.146 272 Y CA 1.983 59.724 58.100 -0.598 0.000 1.164 272 Y CB -0.468 37.406 38.460 -0.976 0.000 0.982 272 Y HN 0.249 nan 8.280 nan 0.000 0.515 273 T N -1.958 112.393 114.554 -0.338 0.000 3.284 273 T HA -0.012 4.313 4.350 -0.041 0.000 0.252 273 T C 1.146 175.724 174.700 -0.204 0.000 1.144 273 T CA 0.620 62.498 62.100 -0.371 0.000 1.021 273 T CB -0.234 68.262 68.868 -0.620 0.000 0.984 273 T HN 0.524 nan 8.240 nan 0.000 0.545 274 Q N 0.016 119.697 119.800 -0.198 0.000 2.319 274 Q HA 0.357 4.673 4.340 -0.041 0.000 0.202 274 Q C 0.200 176.108 176.000 -0.152 0.000 0.896 274 Q CA -0.231 55.500 55.803 -0.119 0.000 0.942 274 Q CB 0.155 28.844 28.738 -0.082 0.000 1.083 274 Q HN 0.608 nan 8.270 nan 0.000 0.510 275 I N 1.975 122.389 120.570 -0.260 0.000 2.710 275 I HA -0.101 4.045 4.170 -0.041 0.000 0.286 275 I C 0.925 176.948 176.117 -0.156 0.000 1.181 275 I CA 0.302 61.457 61.300 -0.241 0.000 1.430 275 I CB 0.408 38.171 38.000 -0.396 0.000 1.367 275 I HN 0.040 nan 8.210 nan 0.000 0.577 276 E N 8.194 128.340 120.200 -0.091 0.000 1.795 276 E HA 0.025 4.350 4.350 -0.041 0.000 0.261 276 E C -0.875 175.713 176.600 -0.021 0.000 1.238 276 E CA 0.201 56.578 56.400 -0.038 0.000 1.001 276 E CB -0.043 29.646 29.700 -0.017 0.000 1.065 276 E HN 0.575 nan 8.360 nan 0.000 0.418 277 N N 3.763 122.453 118.700 -0.018 0.000 2.371 277 N HA 0.060 4.776 4.740 -0.041 0.000 0.280 277 N C 1.059 176.606 175.510 0.062 0.000 1.084 277 N CA -0.348 52.717 53.050 0.025 0.000 0.892 277 N CB 1.194 39.661 38.487 -0.033 0.000 1.653 277 N HN 0.281 nan 8.380 nan 0.000 0.480 278 I N 0.867 121.543 120.570 0.176 0.000 2.614 278 I HA 0.040 4.185 4.170 -0.041 0.000 0.258 278 I C 1.971 178.180 176.117 0.153 0.000 1.189 278 I CA 1.077 62.530 61.300 0.256 0.000 1.462 278 I CB -0.230 38.033 38.000 0.438 0.000 1.092 278 I HN 0.464 nan 8.210 nan 0.000 0.442 279 A N 2.280 125.039 122.820 -0.102 0.000 2.032 279 A HA -0.206 4.089 4.320 -0.041 0.000 0.221 279 A C 1.850 179.290 177.584 -0.240 0.000 1.165 279 A CA 2.046 53.726 52.037 -0.595 0.000 0.645 279 A CB -0.826 17.640 19.000 -0.889 0.000 0.807 279 A HN 0.618 nan 8.150 nan 0.000 0.453 280 N N 0.736 119.379 118.700 -0.096 0.000 2.398 280 N HA 0.010 4.725 4.740 -0.041 0.000 0.188 280 N C -0.655 174.961 175.510 0.177 0.000 1.122 280 N CA 0.174 53.240 53.050 0.026 0.000 0.866 280 N CB -0.162 38.285 38.487 -0.066 0.000 0.970 280 N HN 0.388 nan 8.380 nan 0.000 0.462 281 D N 0.843 121.313 120.400 0.117 0.000 2.472 281 D HA 0.076 4.691 4.640 -0.041 0.000 0.237 281 D C 0.386 176.735 176.300 0.081 0.000 1.141 281 D CA 0.451 54.531 54.000 0.133 0.000 0.875 281 D CB 1.181 42.105 40.800 0.206 0.000 1.192 281 D HN 0.074 nan 8.370 nan 0.000 0.450 282 I N 2.474 123.069 120.570 0.041 0.000 2.330 282 I HA 0.240 4.386 4.170 -0.041 0.000 0.289 282 I C 0.170 176.327 176.117 0.066 0.000 1.001 282 I CA -0.634 60.630 61.300 -0.061 0.000 1.193 282 I CB 1.063 38.959 38.000 -0.172 0.000 1.345 282 I HN 0.091 nan 8.210 nan 0.000 0.461 283 V N 2.754 122.702 119.914 0.055 0.000 3.158 283 V HA 0.533 4.628 4.120 -0.041 0.000 0.311 283 V C -0.782 175.336 176.094 0.040 0.000 1.181 283 V CA -1.074 61.297 62.300 0.119 0.000 1.054 283 V CB 2.008 33.808 31.823 -0.038 0.000 1.085 283 V HN 0.470 nan 8.190 nan 0.000 0.446 284 F N 1.736 121.529 119.950 -0.262 0.000 2.471 284 F HA 0.624 5.127 4.527 -0.041 0.000 0.365 284 F C 0.176 175.862 175.800 -0.190 0.000 1.095 284 F CA -0.198 57.495 58.000 -0.513 0.000 1.174 284 F CB -0.054 38.594 39.000 -0.587 0.000 1.105 284 F HN 0.683 nan 8.300 nan 0.000 0.535 285 C N 6.185 125.128 119.300 -0.594 0.000 2.454 285 C HA 0.220 4.655 4.460 -0.041 0.000 0.336 285 C C 1.726 176.726 174.990 0.017 0.000 1.189 285 C CA -0.543 58.453 59.018 -0.037 0.000 1.877 285 C CB 1.304 29.019 27.740 -0.043 0.000 2.348 285 C HN 0.903 nan 8.230 nan 0.000 0.508 286 H N 1.818 121.079 119.070 0.319 0.000 2.363 286 H HA -0.050 4.481 4.556 -0.041 0.000 0.301 286 H C 0.889 176.263 175.328 0.077 0.000 1.074 286 H CA 2.073 58.224 56.048 0.171 0.000 1.354 286 H CB 0.191 29.942 29.762 -0.019 0.000 1.397 286 H HN 0.807 nan 8.280 nan 0.000 0.516 287 N N 0.526 119.390 118.700 0.274 0.000 2.900 287 N HA -0.216 4.499 4.740 -0.041 0.000 0.240 287 N C -0.529 175.189 175.510 0.347 0.000 0.953 287 N CA 1.516 54.712 53.050 0.244 0.000 0.950 287 N CB -1.388 37.186 38.487 0.145 0.000 1.102 287 N HN 0.511 nan 8.380 nan 0.000 0.593 288 D N 0.059 120.712 120.400 0.421 0.000 2.992 288 D HA 0.226 4.841 4.640 -0.041 0.000 0.372 288 D C -1.008 175.334 176.300 0.070 0.000 1.374 288 D CA -0.398 53.711 54.000 0.182 0.000 0.769 288 D CB -0.047 40.822 40.800 0.114 0.000 1.215 288 D HN 0.002 nan 8.370 nan 0.000 0.473 289 L N 2.453 123.687 121.223 0.018 0.000 2.360 289 L HA 0.432 4.748 4.340 -0.041 0.000 0.276 289 L C 0.024 176.905 176.870 0.017 0.000 1.121 289 L CA 0.757 55.511 54.840 -0.143 0.000 0.845 289 L CB 0.524 42.558 42.059 -0.042 0.000 1.143 289 L HN 0.399 nan 8.230 nan 0.000 0.452 290 Q N 3.006 122.814 119.800 0.013 0.000 2.776 290 Q HA 0.182 4.498 4.340 -0.041 0.000 0.289 290 Q C -0.029 176.027 176.000 0.094 0.000 0.912 290 Q CA -0.622 55.244 55.803 0.105 0.000 0.789 290 Q CB 0.706 29.466 28.738 0.037 0.000 1.498 290 Q HN 0.551 nan 8.270 nan 0.000 0.408 291 E N 2.138 122.419 120.200 0.137 0.000 2.097 291 E HA -0.230 4.096 4.350 -0.041 0.000 0.196 291 E C 0.556 177.184 176.600 0.046 0.000 1.000 291 E CA 1.910 58.375 56.400 0.109 0.000 0.804 291 E CB -0.470 29.293 29.700 0.105 0.000 0.740 291 E HN 0.697 nan 8.360 nan 0.000 0.454 292 N N 1.179 119.906 118.700 0.044 0.000 2.520 292 N HA -0.050 4.666 4.740 -0.041 0.000 0.185 292 N C 0.545 176.029 175.510 -0.044 0.000 1.068 292 N CA 0.610 53.664 53.050 0.006 0.000 0.911 292 N CB -0.131 38.364 38.487 0.013 0.000 0.961 292 N HN 0.233 nan 8.380 nan 0.000 0.446 293 N N 0.342 118.999 118.700 -0.072 0.000 2.230 293 N HA 0.211 4.926 4.740 -0.041 0.000 0.202 293 N C -0.348 175.067 175.510 -0.158 0.000 1.119 293 N CA 0.074 53.051 53.050 -0.121 0.000 0.851 293 N CB 1.037 39.433 38.487 -0.153 0.000 0.990 293 N HN 0.218 nan 8.380 nan 0.000 0.497 294 I N 1.198 121.702 120.570 -0.110 0.000 2.411 294 I HA 0.277 4.422 4.170 -0.041 0.000 0.284 294 I C -0.319 175.759 176.117 -0.066 0.000 1.012 294 I CA -0.432 60.804 61.300 -0.107 0.000 1.119 294 I CB 1.309 39.251 38.000 -0.098 0.000 1.261 294 I HN -0.283 nan 8.210 nan 0.000 0.448 295 M N 4.723 124.282 119.600 -0.069 0.000 2.180 295 M HA 0.268 4.723 4.480 -0.041 0.000 0.358 295 M C -0.378 175.896 176.300 -0.044 0.000 1.233 295 M CA -0.191 55.071 55.300 -0.064 0.000 1.114 295 M CB 0.925 33.472 32.600 -0.087 0.000 1.594 295 M HN 0.446 nan 8.290 nan 0.000 0.467 296 N N 2.102 120.783 118.700 -0.031 0.000 2.479 296 N HA 0.368 5.083 4.740 -0.041 0.000 0.261 296 N C -1.633 173.875 175.510 -0.004 0.000 0.979 296 N CA -0.245 52.798 53.050 -0.012 0.000 0.930 296 N CB 1.082 39.569 38.487 0.000 0.000 1.172 296 N HN 0.498 nan 8.380 nan 0.000 0.499 297 T N 3.155 117.712 114.554 0.004 0.000 2.821 297 T HA 0.334 4.659 4.350 -0.041 0.000 0.307 297 T C 0.151 174.866 174.700 0.026 0.000 1.034 297 T CA -0.705 61.410 62.100 0.025 0.000 0.953 297 T CB 0.055 68.946 68.868 0.039 0.000 0.968 297 T HN 0.660 nan 8.240 nan 0.000 0.462 298 N N 2.290 121.006 118.700 0.026 0.000 2.714 298 N HA -0.339 4.376 4.740 -0.041 0.000 0.252 298 N C 0.767 176.286 175.510 0.017 0.000 1.014 298 N CA 1.246 54.309 53.050 0.022 0.000 0.735 298 N CB -0.804 37.696 38.487 0.022 0.000 0.924 298 N HN 1.137 nan 8.380 nan 0.000 0.540 299 K N -3.084 117.325 120.400 0.014 0.000 3.423 299 K HA -0.217 4.078 4.320 -0.041 0.000 0.306 299 K C 0.053 176.657 176.600 0.006 0.000 1.331 299 K CA 1.431 57.724 56.287 0.010 0.000 0.905 299 K CB -2.704 29.801 32.500 0.009 0.000 1.332 299 K HN 0.784 nan 8.250 nan 0.000 0.473 300 C N 1.785 121.090 119.300 0.008 0.000 2.251 300 C HA 0.768 5.204 4.460 -0.041 0.000 0.323 300 C C 0.334 175.324 174.990 -0.000 0.000 1.241 300 C CA -0.975 58.047 59.018 0.007 0.000 1.601 300 C CB -0.649 27.101 27.740 0.016 0.000 2.251 300 C HN 0.577 nan 8.230 nan 0.000 0.488 301 L N 7.402 128.620 121.223 -0.010 0.000 2.292 301 L HA 0.620 4.936 4.340 -0.041 0.000 0.284 301 L C 0.371 177.228 176.870 -0.022 0.000 1.065 301 L CA -0.137 54.689 54.840 -0.024 0.000 0.806 301 L CB 0.525 42.560 42.059 -0.040 0.000 1.175 301 L HN 0.609 nan 8.230 nan 0.000 0.431 302 R N 3.998 124.481 120.500 -0.028 0.000 2.740 302 R HA 0.646 4.961 4.340 -0.041 0.000 0.282 302 R C -0.939 175.337 176.300 -0.042 0.000 0.969 302 R CA -0.908 55.185 56.100 -0.011 0.000 0.918 302 R CB 2.321 32.627 30.300 0.009 0.000 1.175 302 R HN 0.515 nan 8.270 nan 0.000 0.464 303 L N 3.796 125.009 121.223 -0.016 0.000 2.325 303 L HA 0.623 4.938 4.340 -0.041 0.000 0.279 303 L C 0.543 177.421 176.870 0.013 0.000 1.054 303 L CA -0.750 54.039 54.840 -0.085 0.000 0.804 303 L CB 1.126 43.099 42.059 -0.142 0.000 1.200 303 L HN 0.577 nan 8.230 nan 0.000 0.436 304 I N -2.029 118.475 120.570 -0.110 0.000 3.239 304 I HA 0.630 4.775 4.170 -0.041 0.000 0.314 304 I C -1.007 174.957 176.117 -0.255 0.000 1.126 304 I CA -0.808 60.458 61.300 -0.055 0.000 0.973 304 I CB 2.087 40.084 38.000 -0.005 0.000 1.252 304 I HN 0.500 nan 8.210 nan 0.000 0.463 305 D N 1.396 121.705 120.400 -0.151 0.000 3.830 305 D HA -0.190 4.425 4.640 -0.041 0.000 0.247 305 D C -0.914 175.124 176.300 -0.436 0.000 1.073 305 D CA 0.670 54.574 54.000 -0.160 0.000 1.116 305 D CB -0.747 40.005 40.800 -0.080 0.000 0.909 305 D HN 0.580 nan 8.370 nan 0.000 0.418 306 F N 1.213 121.125 119.950 -0.063 0.000 2.730 306 F HA 0.240 4.741 4.527 -0.042 0.000 0.295 306 F C 1.922 177.640 175.800 -0.136 0.000 1.143 306 F CA -0.282 57.625 58.000 -0.154 0.000 1.367 306 F CB 0.367 39.384 39.000 0.028 0.000 0.970 306 F HN 0.165 nan 8.300 nan 0.000 0.514 307 E N -0.646 119.511 120.200 -0.072 0.000 2.153 307 E HA -0.188 4.137 4.350 -0.041 0.000 0.194 307 E C 0.801 177.181 176.600 -0.367 0.000 0.988 307 E CA 1.454 57.714 56.400 -0.232 0.000 0.811 307 E CB -0.037 29.452 29.700 -0.352 0.000 0.746 307 E HN 0.545 nan 8.360 nan 0.000 0.466 308 Y N -0.419 119.886 120.300 0.008 0.000 2.467 308 Y HA 0.252 4.766 4.550 -0.060 0.000 0.250 308 Y C 0.401 176.261 175.900 -0.066 0.000 1.155 308 Y CA -0.484 57.640 58.100 0.040 0.000 1.249 308 Y CB 0.857 39.420 38.460 0.171 0.000 1.146 308 Y HN -0.216 nan 8.280 nan 0.000 0.524 309 S N 0.910 116.591 115.700 -0.032 0.000 2.537 309 S HA 0.481 4.926 4.470 -0.041 0.000 0.286 309 S C 0.618 174.991 174.600 -0.377 0.000 1.299 309 S CA 0.420 58.505 58.200 -0.191 0.000 1.067 309 S CB 0.561 63.767 63.200 0.009 0.000 0.864 309 S HN 0.579 nan 8.310 nan 0.000 0.494 310 G N 1.452 109.860 108.800 -0.653 0.000 2.430 310 G HA2 0.422 4.357 3.960 -0.041 0.000 0.300 310 G HA3 0.422 4.357 3.960 -0.041 0.000 0.300 310 G C -1.898 172.634 174.900 -0.613 0.000 1.330 310 G CA -0.929 43.807 45.100 -0.607 0.000 0.813 310 G HN 0.484 nan 8.290 nan 0.000 0.487 311 Y N 1.027 121.197 120.300 -0.216 0.000 2.620 311 Y HA 0.472 4.997 4.550 -0.042 0.000 0.330 311 Y C 0.887 176.618 175.900 -0.281 0.000 1.186 311 Y CA 0.820 58.817 58.100 -0.171 0.000 1.467 311 Y CB 0.878 39.305 38.460 -0.056 0.000 1.262 311 Y HN 0.565 nan 8.280 nan 0.000 0.550 312 N N 1.028 119.623 118.700 -0.176 0.000 2.927 312 N HA 0.302 5.017 4.740 -0.041 0.000 0.248 312 N C -1.654 173.642 175.510 -0.357 0.000 1.443 312 N CA -1.105 51.745 53.050 -0.332 0.000 0.870 312 N CB 0.770 39.137 38.487 -0.199 0.000 1.444 312 N HN 0.224 nan 8.380 nan 0.000 0.519 313 F N 2.105 121.964 119.950 -0.151 0.000 2.578 313 F HA 0.101 4.603 4.527 -0.042 0.000 0.376 313 F C 2.188 177.879 175.800 -0.182 0.000 1.085 313 F CA -0.162 57.747 58.000 -0.151 0.000 1.260 313 F CB 0.342 39.256 39.000 -0.143 0.000 1.095 313 F HN 0.410 nan 8.300 nan 0.000 0.573 314 L N 1.677 122.850 121.223 -0.082 0.000 2.191 314 L HA -0.177 4.138 4.340 -0.041 0.000 0.212 314 L C 1.981 178.755 176.870 -0.160 0.000 1.103 314 L CA 2.034 56.711 54.840 -0.272 0.000 0.769 314 L CB -0.477 41.353 42.059 -0.382 0.000 0.908 314 L HN 0.715 nan 8.230 nan 0.000 0.438 315 S N 0.023 115.626 115.700 -0.163 0.000 2.453 315 S HA 0.074 4.519 4.470 -0.041 0.000 0.231 315 S C 2.101 176.641 174.600 -0.100 0.000 1.005 315 S CA 0.523 58.590 58.200 -0.221 0.000 0.949 315 S CB -0.303 62.706 63.200 -0.319 0.000 0.774 315 S HN 0.575 nan 8.310 nan 0.000 0.510 316 A N 2.133 124.951 122.820 -0.003 0.000 1.929 316 A HA -0.053 4.242 4.320 -0.041 0.000 0.216 316 A C 1.979 179.591 177.584 0.047 0.000 1.176 316 A CA 1.472 53.530 52.037 0.036 0.000 0.628 316 A CB -0.829 18.226 19.000 0.091 0.000 0.816 316 A HN 0.425 nan 8.150 nan 0.000 0.444 317 D N 0.117 120.564 120.400 0.079 0.000 2.123 317 D HA -0.121 4.495 4.640 -0.041 0.000 0.196 317 D C 1.784 178.139 176.300 0.092 0.000 0.992 317 D CA 1.245 55.341 54.000 0.160 0.000 0.833 317 D CB -0.208 40.804 40.800 0.354 0.000 0.954 317 D HN 0.506 nan 8.370 nan 0.000 0.455 318 I N 0.383 120.946 120.570 -0.012 0.000 2.252 318 I HA -0.201 3.945 4.170 -0.041 0.000 0.245 318 I C 2.429 178.288 176.117 -0.430 0.000 1.102 318 I CA 0.886 62.042 61.300 -0.240 0.000 1.385 318 I CB -0.217 37.559 38.000 -0.373 0.000 1.064 318 I HN -0.060 nan 8.210 nan 0.000 0.414 319 A N 0.877 123.535 122.820 -0.271 0.000 1.908 319 A HA -0.277 4.018 4.320 -0.041 0.000 0.218 319 A C 2.053 179.619 177.584 -0.030 0.000 1.181 319 A CA 2.417 54.360 52.037 -0.157 0.000 0.627 319 A CB -0.928 18.035 19.000 -0.062 0.000 0.818 319 A HN 0.450 nan 8.150 nan 0.000 0.445 320 N N -1.279 117.432 118.700 0.019 0.000 2.084 320 N HA -0.164 4.552 4.740 -0.041 0.000 0.190 320 N C 1.403 176.960 175.510 0.078 0.000 1.030 320 N CA 1.767 54.862 53.050 0.075 0.000 0.849 320 N CB -0.372 38.193 38.487 0.130 0.000 1.012 320 N HN 0.415 nan 8.380 nan 0.000 0.423 321 F N 0.480 120.397 119.950 -0.055 0.000 2.065 321 F HA -0.192 4.309 4.527 -0.043 0.000 0.298 321 F C 1.781 177.627 175.800 0.077 0.000 1.112 321 F CA 1.358 59.339 58.000 -0.033 0.000 1.212 321 F CB -0.645 38.306 39.000 -0.082 0.000 0.975 321 F HN 0.010 nan 8.300 nan 0.000 0.476 322 F N 0.697 120.425 119.950 -0.371 0.000 2.120 322 F HA -0.227 4.275 4.527 -0.041 0.000 0.300 322 F C 2.481 178.142 175.800 -0.232 0.000 1.095 322 F CA 1.243 58.969 58.000 -0.458 0.000 1.249 322 F CB -1.551 37.311 39.000 -0.230 0.000 0.995 322 F HN 0.038 nan 8.300 nan 0.000 0.480 323 I N -0.267 120.412 120.570 0.180 0.000 2.286 323 I HA -0.230 3.915 4.170 -0.041 0.000 0.248 323 I C 2.155 178.304 176.117 0.053 0.000 1.115 323 I CA 1.193 62.611 61.300 0.197 0.000 1.392 323 I CB -0.375 37.711 38.000 0.144 0.000 1.065 323 I HN 0.012 nan 8.210 nan 0.000 0.418 324 E N 0.377 120.538 120.200 -0.065 0.000 2.478 324 E HA -0.130 4.196 4.350 -0.041 0.000 0.198 324 E C 2.140 178.635 176.600 -0.176 0.000 1.046 324 E CA 1.381 57.722 56.400 -0.097 0.000 0.870 324 E CB -0.276 29.389 29.700 -0.058 0.000 0.818 324 E HN 0.598 nan 8.360 nan 0.000 0.527 325 T N -1.687 112.707 114.554 -0.268 0.000 3.007 325 T HA -0.102 4.223 4.350 -0.041 0.000 0.270 325 T C 1.835 176.454 174.700 -0.135 0.000 1.107 325 T CA 1.545 63.489 62.100 -0.261 0.000 1.118 325 T CB -0.351 68.285 68.868 -0.387 0.000 0.889 325 T HN 0.136 nan 8.240 nan 0.000 0.506 326 T N -0.727 113.785 114.554 -0.069 0.000 3.054 326 T HA 0.459 4.784 4.350 -0.041 0.000 0.255 326 T C 0.335 174.990 174.700 -0.074 0.000 1.035 326 T CA -0.618 61.457 62.100 -0.042 0.000 0.941 326 T CB -0.473 68.403 68.868 0.014 0.000 1.026 326 T HN 0.495 nan 8.240 nan 0.000 0.533 327 I N 1.871 122.365 120.570 -0.126 0.000 2.410 327 I HA 0.460 4.605 4.170 -0.041 0.000 0.286 327 I C -1.255 174.643 176.117 -0.365 0.000 1.009 327 I CA -0.979 60.182 61.300 -0.232 0.000 1.111 327 I CB 1.789 39.614 38.000 -0.291 0.000 1.262 327 I HN -0.035 nan 8.210 nan 0.000 0.443 328 D N 5.280 125.517 120.400 -0.273 0.000 2.349 328 D HA 0.256 4.872 4.640 -0.041 0.000 0.232 328 D C -0.185 176.034 176.300 -0.134 0.000 1.071 328 D CA -0.230 53.669 54.000 -0.167 0.000 0.832 328 D CB 0.855 41.619 40.800 -0.060 0.000 1.086 328 D HN 0.333 nan 8.370 nan 0.000 0.504 329 Y N 1.227 121.625 120.300 0.162 0.000 2.457 329 Y HA 0.065 4.593 4.550 -0.037 0.000 0.263 329 Y C 2.174 178.196 175.900 0.203 0.000 1.164 329 Y CA 0.088 58.319 58.100 0.218 0.000 1.274 329 Y CB 0.176 38.712 38.460 0.127 0.000 1.097 329 Y HN 0.398 nan 8.280 nan 0.000 0.523 330 S N -1.591 114.265 115.700 0.261 0.000 2.605 330 S HA 0.009 4.454 4.470 -0.041 0.000 0.217 330 S C 0.129 174.847 174.600 0.196 0.000 0.958 330 S CA -0.412 57.909 58.200 0.201 0.000 0.919 330 S CB -0.804 62.478 63.200 0.137 0.000 0.780 330 S HN 0.302 nan 8.310 nan 0.000 0.507 331 Y N 2.935 123.279 120.300 0.074 0.000 2.442 331 Y HA 0.391 4.915 4.550 -0.043 0.000 0.330 331 Y C 0.840 176.742 175.900 0.004 0.000 1.129 331 Y CA -0.505 57.588 58.100 -0.010 0.000 1.365 331 Y CB 0.643 39.044 38.460 -0.097 0.000 1.233 331 Y HN 0.238 nan 8.280 nan 0.000 0.529 332 N N 3.194 121.548 118.700 -0.577 0.000 2.235 332 N HA 0.378 5.093 4.740 -0.041 0.000 0.231 332 N C -1.224 173.955 175.510 -0.552 0.000 1.177 332 N CA 0.296 53.178 53.050 -0.280 0.000 0.874 332 N CB 0.338 38.754 38.487 -0.119 0.000 1.097 332 N HN 0.648 nan 8.380 nan 0.000 0.518 333 A N -0.680 121.426 122.820 -1.190 0.000 2.483 333 A HA 0.406 4.701 4.320 -0.041 0.000 0.286 333 A C -1.332 175.359 177.584 -1.488 0.000 1.207 333 A CA -0.716 50.623 52.037 -1.163 0.000 0.764 333 A CB 0.143 18.771 19.000 -0.621 0.000 1.341 333 A HN 0.282 nan 8.150 nan 0.000 0.428 334 Y N 1.481 121.148 120.300 -1.055 0.000 2.811 334 Y HA 0.250 4.775 4.550 -0.042 0.000 0.334 334 Y C -1.309 174.403 175.900 -0.314 0.000 1.247 334 Y CA -0.252 57.507 58.100 -0.568 0.000 1.526 334 Y CB 0.830 39.198 38.460 -0.153 0.000 1.284 334 Y HN 0.426 nan 8.280 nan 0.000 0.586 335 P HA 0.121 nan 4.420 nan 0.000 0.261 335 P C -0.598 176.418 177.300 -0.473 0.000 1.352 335 P CA 0.143 62.386 63.100 -1.429 0.000 0.891 335 P CB -0.330 30.474 31.700 -1.493 0.000 1.383 336 F N -1.991 117.794 119.950 -0.275 0.000 2.965 336 F HA -0.221 4.283 4.527 -0.037 0.000 0.287 336 F C 0.159 176.100 175.800 0.235 0.000 0.790 336 F CA 0.532 58.551 58.000 0.031 0.000 1.279 336 F CB -2.773 36.281 39.000 0.090 0.000 1.409 336 F HN 0.104 nan 8.300 nan 0.000 0.446 337 F N -1.690 118.297 119.950 0.062 0.000 2.719 337 F HA 0.852 5.356 4.527 -0.038 0.000 0.309 337 F C -1.320 174.401 175.800 -0.131 0.000 1.138 337 F CA -2.048 55.983 58.000 0.052 0.000 0.943 337 F CB 1.266 40.345 39.000 0.131 0.000 1.304 337 F HN -0.191 nan 8.300 nan 0.000 0.445 338 I N 3.490 124.015 120.570 -0.074 0.000 2.619 338 I HA 0.402 4.547 4.170 -0.041 0.000 0.292 338 I C -1.198 174.895 176.117 -0.039 0.000 1.100 338 I CA -0.931 60.219 61.300 -0.250 0.000 1.043 338 I CB 2.167 39.959 38.000 -0.347 0.000 1.239 338 I HN 0.454 nan 8.210 nan 0.000 0.420 339 I N 5.316 125.867 120.570 -0.033 0.000 2.321 339 I HA 0.317 4.463 4.170 -0.041 0.000 0.291 339 I C -0.486 175.589 176.117 -0.069 0.000 0.998 339 I CA -0.439 60.856 61.300 -0.007 0.000 1.227 339 I CB 0.998 39.015 38.000 0.028 0.000 1.368 339 I HN 0.510 nan 8.210 nan 0.000 0.466 340 N N 7.127 125.786 118.700 -0.068 0.000 2.626 340 N HA 0.163 4.878 4.740 -0.041 0.000 0.249 340 N C 0.903 176.381 175.510 -0.054 0.000 1.021 340 N CA -0.368 52.641 53.050 -0.069 0.000 0.886 340 N CB 1.676 40.119 38.487 -0.073 0.000 1.149 340 N HN 0.547 nan 8.380 nan 0.000 0.517 341 K N 1.027 121.392 120.400 -0.058 0.000 2.288 341 K HA -0.116 4.179 4.320 -0.041 0.000 0.201 341 K C 1.413 177.991 176.600 -0.038 0.000 1.048 341 K CA 0.820 57.073 56.287 -0.057 0.000 0.956 341 K CB 0.127 32.572 32.500 -0.093 0.000 0.746 341 K HN 0.318 nan 8.250 nan 0.000 0.461 342 K N 0.860 121.235 120.400 -0.042 0.000 2.280 342 K HA -0.058 4.237 4.320 -0.041 0.000 0.202 342 K C 1.126 177.715 176.600 -0.019 0.000 1.047 342 K CA 1.329 57.596 56.287 -0.033 0.000 0.942 342 K CB -0.137 32.340 32.500 -0.039 0.000 0.739 342 K HN -0.013 nan 8.250 nan 0.000 0.457 343 N N 0.315 119.002 118.700 -0.023 0.000 2.398 343 N HA -0.053 4.663 4.740 -0.041 0.000 0.188 343 N C -0.678 174.807 175.510 -0.042 0.000 1.122 343 N CA -0.025 53.001 53.050 -0.040 0.000 0.866 343 N CB -0.242 38.210 38.487 -0.059 0.000 0.970 343 N HN 0.258 nan 8.380 nan 0.000 0.462 344 Y N 2.183 122.401 120.300 -0.136 0.000 2.805 344 Y HA -0.093 4.432 4.550 -0.042 0.000 0.331 344 Y C 0.995 176.781 175.900 -0.189 0.000 1.241 344 Y CA -0.299 57.702 58.100 -0.165 0.000 1.546 344 Y CB 0.161 38.525 38.460 -0.159 0.000 1.248 344 Y HN 0.080 nan 8.280 nan 0.000 0.559 345 I N 6.551 126.618 120.570 -0.838 0.000 2.906 345 I HA -0.099 4.047 4.170 -0.041 0.000 0.302 345 I C 0.423 176.228 176.117 -0.521 0.000 1.220 345 I CA 0.515 61.394 61.300 -0.702 0.000 1.441 345 I CB 0.269 37.685 38.000 -0.974 0.000 1.336 345 I HN 0.844 nan 8.210 nan 0.000 0.565 346 S N 6.544 122.085 115.700 -0.265 0.000 2.600 346 S HA 0.003 4.448 4.470 -0.041 0.000 0.265 346 S C 0.810 175.378 174.600 -0.054 0.000 1.325 346 S CA -0.238 57.906 58.200 -0.094 0.000 1.002 346 S CB 0.750 63.927 63.200 -0.039 0.000 0.921 346 S HN 0.757 nan 8.310 nan 0.000 0.554 347 Y N 1.647 121.916 120.300 -0.052 0.000 2.128 347 Y HA -0.134 4.391 4.550 -0.042 0.000 0.284 347 Y C 2.118 178.014 175.900 -0.007 0.000 1.154 347 Y CA 2.435 60.533 58.100 -0.003 0.000 1.149 347 Y CB -0.825 37.661 38.460 0.044 0.000 0.976 347 Y HN 0.820 nan 8.280 nan 0.000 0.505 348 E N -0.412 119.731 120.200 -0.094 0.000 2.077 348 E HA -0.156 4.170 4.350 -0.041 0.000 0.193 348 E C 2.435 178.958 176.600 -0.129 0.000 0.989 348 E CA 1.631 57.941 56.400 -0.150 0.000 0.800 348 E CB -0.451 29.227 29.700 -0.036 0.000 0.746 348 E HN 0.340 nan 8.360 nan 0.000 0.452 349 S N 0.197 115.832 115.700 -0.110 0.000 2.382 349 S HA -0.105 4.340 4.470 -0.041 0.000 0.228 349 S C 1.822 176.364 174.600 -0.095 0.000 1.027 349 S CA 0.916 59.061 58.200 -0.092 0.000 0.991 349 S CB -0.120 63.002 63.200 -0.132 0.000 0.823 349 S HN 0.191 nan 8.310 nan 0.000 0.469 350 R N 0.539 120.909 120.500 -0.217 0.000 2.081 350 R HA 0.016 4.331 4.340 -0.041 0.000 0.235 350 R C 2.182 178.515 176.300 0.054 0.000 1.131 350 R CA 1.328 57.318 56.100 -0.185 0.000 0.960 350 R CB -0.458 29.707 30.300 -0.225 0.000 0.856 350 R HN 0.387 nan 8.270 nan 0.000 0.436 351 I N 0.567 121.079 120.570 -0.098 0.000 2.226 351 I HA -0.280 3.866 4.170 -0.041 0.000 0.245 351 I C 2.337 178.465 176.117 0.018 0.000 1.100 351 I CA 0.814 62.072 61.300 -0.070 0.000 1.374 351 I CB -0.199 37.669 38.000 -0.219 0.000 1.057 351 I HN 0.156 nan 8.210 nan 0.000 0.413 352 L N 0.328 121.561 121.223 0.016 0.000 2.046 352 L HA -0.239 4.076 4.340 -0.041 0.000 0.208 352 L C 2.292 179.236 176.870 0.123 0.000 1.077 352 L CA 1.815 56.684 54.840 0.048 0.000 0.747 352 L CB -0.747 41.331 42.059 0.033 0.000 0.896 352 L HN 0.166 nan 8.230 nan 0.000 0.432 353 F N -0.975 119.013 119.950 0.063 0.000 2.102 353 F HA -0.185 4.317 4.527 -0.041 0.000 0.298 353 F C 2.136 178.044 175.800 0.179 0.000 1.105 353 F CA 1.919 60.014 58.000 0.159 0.000 1.239 353 F CB -0.186 38.982 39.000 0.280 0.000 0.991 353 F HN -0.093 nan 8.300 nan 0.000 0.474 354 V N -0.457 119.716 119.914 0.432 0.000 2.427 354 V HA -0.272 3.824 4.120 -0.041 0.000 0.248 354 V C 2.282 178.400 176.094 0.040 0.000 1.051 354 V CA 2.315 64.752 62.300 0.227 0.000 1.048 354 V CB -0.866 31.055 31.823 0.163 0.000 0.666 354 V HN 0.411 nan 8.190 nan 0.000 0.456 355 T N -0.429 114.146 114.554 0.034 0.000 2.777 355 T HA -0.176 4.149 4.350 -0.041 0.000 0.266 355 T C 1.974 176.665 174.700 -0.015 0.000 1.040 355 T CA 2.121 64.218 62.100 -0.005 0.000 1.141 355 T CB -0.290 68.577 68.868 -0.002 0.000 0.868 355 T HN 0.549 nan 8.240 nan 0.000 0.444 356 T N 0.863 115.399 114.554 -0.030 0.000 2.737 356 T HA -0.080 4.246 4.350 -0.041 0.000 0.265 356 T C 1.596 176.238 174.700 -0.096 0.000 1.038 356 T CA 1.165 63.218 62.100 -0.079 0.000 1.144 356 T CB -0.542 68.250 68.868 -0.127 0.000 0.866 356 T HN 0.488 nan 8.240 nan 0.000 0.434 357 Y N 1.787 121.942 120.300 -0.243 0.000 2.114 357 Y HA -0.150 4.375 4.550 -0.041 0.000 0.282 357 Y C 1.975 177.850 175.900 -0.042 0.000 1.165 357 Y CA 1.346 59.335 58.100 -0.186 0.000 1.148 357 Y CB -0.456 37.907 38.460 -0.161 0.000 0.972 357 Y HN 0.118 nan 8.280 nan 0.000 0.504 358 L N -0.108 121.155 121.223 0.068 0.000 2.291 358 L HA -0.145 4.170 4.340 -0.041 0.000 0.214 358 L C 2.642 179.495 176.870 -0.028 0.000 1.120 358 L CA 1.229 56.095 54.840 0.044 0.000 0.799 358 L CB -0.680 41.382 42.059 0.004 0.000 0.925 358 L HN 0.398 nan 8.230 nan 0.000 0.446 359 S N -0.847 114.820 115.700 -0.055 0.000 2.447 359 S HA -0.089 4.357 4.470 -0.041 0.000 0.233 359 S C 1.877 176.426 174.600 -0.085 0.000 1.006 359 S CA 0.530 58.694 58.200 -0.060 0.000 0.957 359 S CB 0.012 63.181 63.200 -0.053 0.000 0.773 359 S HN 0.291 nan 8.310 nan 0.000 0.507 360 K N -0.076 120.247 120.400 -0.129 0.000 2.244 360 K HA 0.208 4.504 4.320 -0.041 0.000 0.200 360 K C 1.754 178.273 176.600 -0.134 0.000 1.052 360 K CA 0.632 56.839 56.287 -0.133 0.000 0.980 360 K CB -0.779 31.634 32.500 -0.144 0.000 0.838 360 K HN 0.513 nan 8.250 nan 0.000 0.481 361 Y N 1.965 122.060 120.300 -0.342 0.000 2.200 361 Y HA 0.007 4.533 4.550 -0.040 0.000 0.290 361 Y C 0.565 176.406 175.900 -0.099 0.000 1.137 361 Y CA 0.810 58.750 58.100 -0.267 0.000 1.163 361 Y CB -0.022 38.185 38.460 -0.423 0.000 0.988 361 Y HN -0.172 nan 8.280 nan 0.000 0.518 362 L N 1.847 122.958 121.223 -0.187 0.000 2.326 362 L HA 0.164 4.480 4.340 -0.041 0.000 0.278 362 L C -0.039 176.728 176.870 -0.173 0.000 1.092 362 L CA -0.828 53.882 54.840 -0.216 0.000 0.810 362 L CB 0.356 42.389 42.059 -0.045 0.000 1.153 362 L HN 0.075 nan 8.230 nan 0.000 0.439 363 D N 1.525 121.819 120.400 -0.176 0.000 2.419 363 D HA -0.071 4.544 4.640 -0.041 0.000 0.236 363 D C 0.705 176.961 176.300 -0.074 0.000 1.165 363 D CA -0.019 53.912 54.000 -0.114 0.000 0.882 363 D CB 0.740 41.479 40.800 -0.100 0.000 1.201 363 D HN 0.459 nan 8.370 nan 0.000 0.443 364 D N -0.183 120.182 120.400 -0.058 0.000 2.149 364 D HA -0.141 4.474 4.640 -0.041 0.000 0.198 364 D C 1.449 177.730 176.300 -0.032 0.000 0.990 364 D CA 1.236 55.211 54.000 -0.040 0.000 0.839 364 D CB -0.111 40.668 40.800 -0.035 0.000 0.948 364 D HN 0.358 nan 8.370 nan 0.000 0.460 365 S N -0.819 114.860 115.700 -0.035 0.000 2.660 365 S HA 0.063 4.509 4.470 -0.041 0.000 0.227 365 S C 0.778 175.363 174.600 -0.026 0.000 0.948 365 S CA -0.427 57.757 58.200 -0.027 0.000 0.948 365 S CB -0.097 63.087 63.200 -0.027 0.000 0.779 365 S HN -0.002 nan 8.310 nan 0.000 0.487 366 T N 1.601 116.137 114.554 -0.030 0.000 2.946 366 T HA 0.355 4.680 4.350 -0.041 0.000 0.311 366 T C 1.245 175.943 174.700 -0.002 0.000 1.063 366 T CA 0.361 62.447 62.100 -0.023 0.000 1.139 366 T CB 0.418 69.272 68.868 -0.024 0.000 0.994 366 T HN 0.498 nan 8.240 nan 0.000 0.547 367 A N 4.485 127.308 122.820 0.006 0.000 2.235 367 A HA 0.521 4.816 4.320 -0.041 0.000 0.208 367 A C 1.523 179.124 177.584 0.028 0.000 1.172 367 A CA 0.754 52.800 52.037 0.015 0.000 0.786 367 A CB -1.270 17.738 19.000 0.014 0.000 0.804 367 A HN 1.521 nan 8.150 nan 0.000 0.479 371 Q N 1.316 121.146 119.800 0.050 0.000 2.112 371 Q HA -0.191 4.124 4.340 -0.041 0.000 0.206 371 Q C 0.770 176.810 176.000 0.068 0.000 0.987 371 Q CA 2.490 58.325 55.803 0.053 0.000 0.858 371 Q CB -0.199 28.567 28.738 0.047 0.000 0.905 371 Q HN 0.626 nan 8.270 nan 0.000 0.420 372 D N 0.006 120.451 120.400 0.075 0.000 2.434 372 D HA 0.198 4.813 4.640 -0.041 0.000 0.232 372 D C 1.382 177.756 176.300 0.123 0.000 1.166 372 D CA -0.022 54.035 54.000 0.095 0.000 0.830 372 D CB -0.521 40.331 40.800 0.087 0.000 0.960 372 D HN 0.389 nan 8.370 nan 0.000 0.497 373 I N 0.136 120.779 120.570 0.122 0.000 2.151 373 I HA -0.238 3.908 4.170 -0.041 0.000 0.243 373 I C 2.145 178.392 176.117 0.215 0.000 1.080 373 I CA 1.080 62.479 61.300 0.164 0.000 1.339 373 I CB -0.111 37.967 38.000 0.131 0.000 1.039 373 I HN 0.306 nan 8.210 nan 0.000 0.409 374 I N 0.398 121.063 120.570 0.157 0.000 2.286 374 I HA -0.207 3.939 4.170 -0.041 0.000 0.245 374 I C 2.150 178.412 176.117 0.241 0.000 1.104 374 I CA 1.426 62.830 61.300 0.173 0.000 1.397 374 I CB -1.492 36.568 38.000 0.100 0.000 1.072 374 I HN 0.204 nan 8.210 nan 0.000 0.417 375 D N 1.097 121.618 120.400 0.202 0.000 2.092 375 D HA -0.205 4.411 4.640 -0.041 0.000 0.193 375 D C 2.291 178.725 176.300 0.223 0.000 0.994 375 D CA 1.309 55.434 54.000 0.209 0.000 0.828 375 D CB -0.294 40.602 40.800 0.161 0.000 0.963 375 D HN 0.407 nan 8.370 nan 0.000 0.450 376 Q N -0.771 119.153 119.800 0.206 0.000 2.061 376 Q HA -0.150 4.166 4.340 -0.041 0.000 0.204 376 Q C 2.198 178.329 176.000 0.218 0.000 0.984 376 Q CA 0.901 56.815 55.803 0.184 0.000 0.846 376 Q CB -0.264 28.557 28.738 0.138 0.000 0.902 376 Q HN 0.282 nan 8.270 nan 0.000 0.421 377 F N 0.915 120.939 119.950 0.124 0.000 2.095 377 F HA -0.226 4.277 4.527 -0.040 0.000 0.298 377 F C 1.917 177.802 175.800 0.142 0.000 1.104 377 F CA 1.218 59.291 58.000 0.120 0.000 1.232 377 F CB 0.022 39.096 39.000 0.123 0.000 0.987 377 F HN -0.007 nan 8.300 nan 0.000 0.475 378 L N -0.179 121.305 121.223 0.435 0.000 2.093 378 L HA -0.212 4.104 4.340 -0.041 0.000 0.208 378 L C 2.455 179.498 176.870 0.288 0.000 1.085 378 L CA 1.628 56.699 54.840 0.383 0.000 0.755 378 L CB -0.712 41.580 42.059 0.387 0.000 0.904 378 L HN 0.223 nan 8.230 nan 0.000 0.435 379 E N 0.428 120.771 120.200 0.238 0.000 2.077 379 E HA -0.248 4.077 4.350 -0.041 0.000 0.193 379 E C 2.208 178.906 176.600 0.163 0.000 0.989 379 E CA 1.209 57.722 56.400 0.188 0.000 0.800 379 E CB 0.033 29.848 29.700 0.191 0.000 0.746 379 E HN 0.465 nan 8.360 nan 0.000 0.452 380 A N 1.055 123.975 122.820 0.167 0.000 1.933 380 A HA -0.140 4.156 4.320 -0.041 0.000 0.218 380 A C 2.138 179.734 177.584 0.021 0.000 1.175 380 A CA 1.125 53.250 52.037 0.147 0.000 0.628 380 A CB -0.561 18.455 19.000 0.026 0.000 0.814 380 A HN 0.310 nan 8.150 nan 0.000 0.444 381 I N -0.255 120.309 120.570 -0.010 0.000 2.163 381 I HA -0.239 3.907 4.170 -0.041 0.000 0.243 381 I C 2.430 178.593 176.117 0.076 0.000 1.085 381 I CA 1.376 62.668 61.300 -0.015 0.000 1.347 381 I CB -0.348 37.641 38.000 -0.018 0.000 1.044 381 I HN 0.271 nan 8.210 nan 0.000 0.408 382 E N 0.482 120.776 120.200 0.156 0.000 2.106 382 E HA -0.134 4.192 4.350 -0.041 0.000 0.192 382 E C 2.464 179.118 176.600 0.090 0.000 0.984 382 E CA 0.987 57.495 56.400 0.180 0.000 0.806 382 E CB -0.504 29.359 29.700 0.273 0.000 0.750 382 E HN 0.323 nan 8.360 nan 0.000 0.458 383 V N 1.980 121.917 119.914 0.040 0.000 2.255 383 V HA -0.269 3.826 4.120 -0.041 0.000 0.247 383 V C 2.451 178.641 176.094 0.160 0.000 1.051 383 V CA 1.744 64.057 62.300 0.021 0.000 1.018 383 V CB -0.475 31.212 31.823 -0.226 0.000 0.641 383 V HN 0.234 nan 8.190 nan 0.000 0.445 384 Q N -0.407 119.459 119.800 0.109 0.000 2.170 384 Q HA -0.135 4.180 4.340 -0.041 0.000 0.203 384 Q C 2.417 178.425 176.000 0.013 0.000 0.976 384 Q CA 1.726 57.609 55.803 0.134 0.000 0.858 384 Q CB -0.685 28.086 28.738 0.056 0.000 0.907 384 Q HN 0.676 nan 8.270 nan 0.000 0.433 385 A N 0.998 123.803 122.820 -0.024 0.000 1.908 385 A HA -0.193 4.102 4.320 -0.041 0.000 0.218 385 A C 2.161 179.577 177.584 -0.279 0.000 1.181 385 A CA 1.355 53.303 52.037 -0.149 0.000 0.627 385 A CB -0.727 18.250 19.000 -0.040 0.000 0.818 385 A HN 0.328 nan 8.150 nan 0.000 0.445 386 L N 0.112 121.264 121.223 -0.118 0.000 1.990 386 L HA -0.150 4.166 4.340 -0.041 0.000 0.213 386 L C 2.485 179.170 176.870 -0.308 0.000 1.072 386 L CA 2.501 57.271 54.840 -0.117 0.000 0.755 386 L CB -1.066 40.952 42.059 -0.068 0.000 0.889 386 L HN 0.340 nan 8.230 nan 0.000 0.432 387 G N -1.115 107.186 108.800 -0.832 0.000 2.432 387 G HA2 -0.210 3.725 3.960 -0.041 0.000 0.219 387 G HA3 -0.210 3.725 3.960 -0.041 0.000 0.219 387 G C 1.627 176.252 174.900 -0.458 0.000 1.135 387 G CA 0.899 45.316 45.100 -1.138 0.000 0.767 387 G HN 0.425 nan 8.290 nan 0.000 0.550 388 L N -0.262 120.775 121.223 -0.310 0.000 2.093 388 L HA -0.075 4.241 4.340 -0.041 0.000 0.208 388 L C 2.784 179.612 176.870 -0.070 0.000 1.085 388 L CA 0.851 55.585 54.840 -0.178 0.000 0.755 388 L CB -0.485 41.532 42.059 -0.070 0.000 0.904 388 L HN 0.213 nan 8.230 nan 0.000 0.435 389 H N 0.080 119.145 119.070 -0.009 0.000 2.352 389 H HA -0.144 4.386 4.556 -0.043 0.000 0.299 389 H C 2.360 177.590 175.328 -0.163 0.000 1.097 389 H CA 1.368 57.407 56.048 -0.015 0.000 1.311 389 H CB -0.366 29.406 29.762 0.017 0.000 1.377 389 H HN 0.298 nan 8.280 nan 0.000 0.504 390 L N -0.120 120.986 121.223 -0.196 0.000 2.017 390 L HA -0.157 4.159 4.340 -0.041 0.000 0.208 390 L C 2.644 179.123 176.870 -0.652 0.000 1.073 390 L CA 1.016 55.487 54.840 -0.614 0.000 0.745 390 L CB -0.493 41.190 42.059 -0.626 0.000 0.894 390 L HN 0.153 nan 8.230 nan 0.000 0.432 391 I N -1.120 119.244 120.570 -0.344 0.000 2.099 391 I HA -0.316 3.829 4.170 -0.041 0.000 0.239 391 I C 2.352 178.425 176.117 -0.075 0.000 1.066 391 I CA 2.010 63.188 61.300 -0.203 0.000 1.324 391 I CB -0.326 37.416 38.000 -0.430 0.000 1.037 391 I HN 0.287 nan 8.210 nan 0.000 0.401 392 W N 0.290 121.666 121.300 0.126 0.000 2.402 392 W HA -0.079 4.549 4.660 -0.054 0.000 0.286 392 W C 2.677 179.355 176.519 0.265 0.000 1.221 392 W CA 0.663 58.119 57.345 0.185 0.000 1.257 392 W CB -0.388 29.134 29.460 0.104 0.000 1.120 392 W HN 0.087 nan 8.180 nan 0.000 0.551 393 A N 0.255 123.218 122.820 0.238 0.000 1.877 393 A HA -0.186 4.110 4.320 -0.041 0.000 0.216 393 A C 1.702 179.479 177.584 0.321 0.000 1.186 393 A CA 1.445 53.579 52.037 0.160 0.000 0.620 393 A CB -1.131 17.801 19.000 -0.113 0.000 0.822 393 A HN 0.223 nan 8.150 nan 0.000 0.443 394 F N -1.828 118.260 119.950 0.229 0.000 2.102 394 F HA -0.099 4.400 4.527 -0.046 0.000 0.298 394 F C 2.065 177.941 175.800 0.127 0.000 1.105 394 F CA 0.086 58.211 58.000 0.208 0.000 1.239 394 F CB -1.545 37.605 39.000 0.249 0.000 0.991 394 F HN 0.565 nan 8.300 nan 0.000 0.474 395 W N 0.844 122.177 121.300 0.055 0.000 2.304 395 W HA -0.323 4.363 4.660 0.043 0.000 0.315 395 W C 2.803 179.236 176.519 -0.142 0.000 1.233 395 W CA 2.836 59.934 57.345 -0.411 0.000 1.261 395 W CB -0.664 28.538 29.460 -0.431 0.000 1.150 395 W HN -0.017 nan 8.180 nan 0.000 0.494 396 S N -0.237 115.647 115.700 0.307 0.000 2.387 396 S HA -0.156 4.289 4.470 -0.041 0.000 0.226 396 S C 1.864 176.462 174.600 -0.003 0.000 1.026 396 S CA 1.538 59.854 58.200 0.194 0.000 0.972 396 S CB -0.506 63.137 63.200 0.738 0.000 0.814 396 S HN 0.327 nan 8.310 nan 0.000 0.477 397 I N 1.331 122.014 120.570 0.189 0.000 2.163 397 I HA -0.202 3.943 4.170 -0.041 0.000 0.243 397 I C 2.090 178.296 176.117 0.148 0.000 1.085 397 I CA 1.361 62.850 61.300 0.316 0.000 1.347 397 I CB -0.392 37.881 38.000 0.456 0.000 1.044 397 I HN 0.329 nan 8.210 nan 0.000 0.408 398 I N 0.190 120.758 120.570 -0.004 0.000 2.208 398 I HA -0.291 3.854 4.170 -0.041 0.000 0.245 398 I C 2.709 178.619 176.117 -0.345 0.000 1.097 398 I CA 1.382 62.636 61.300 -0.076 0.000 1.363 398 I CB -0.469 37.419 38.000 -0.187 0.000 1.051 398 I HN 0.170 nan 8.210 nan 0.000 0.413 399 R N 0.711 120.772 120.500 -0.732 0.000 2.092 399 R HA -0.068 4.247 4.340 -0.041 0.000 0.231 399 R C 2.423 178.118 176.300 -1.008 0.000 1.119 399 R CA 1.337 56.782 56.100 -1.090 0.000 0.970 399 R CB -0.731 28.447 30.300 -1.870 0.000 0.864 399 R HN 0.462 nan 8.270 nan 0.000 0.440 400 G N 0.363 108.654 108.800 -0.850 0.000 2.459 400 G HA2 -0.288 3.648 3.960 -0.041 0.000 0.217 400 G HA3 -0.288 3.648 3.960 -0.041 0.000 0.217 400 G C 1.096 175.738 174.900 -0.431 0.000 1.183 400 G CA 0.719 45.252 45.100 -0.944 0.000 0.776 400 G HN 0.272 nan 8.290 nan 0.000 0.552 401 Y N 1.280 121.422 120.300 -0.263 0.000 2.293 401 Y HA -0.101 4.408 4.550 -0.068 0.000 0.291 401 Y C 3.128 178.929 175.900 -0.165 0.000 1.137 401 Y CA 1.790 59.777 58.100 -0.188 0.000 1.202 401 Y CB 0.004 38.079 38.460 -0.642 0.000 0.990 401 Y HN 0.468 nan 8.280 nan 0.000 0.537 402 Q N 0.276 120.027 119.800 -0.080 0.000 2.392 402 Q HA 0.068 4.384 4.340 -0.041 0.000 0.203 402 Q C 0.494 176.421 176.000 -0.122 0.000 0.917 402 Q CA 0.625 56.379 55.803 -0.081 0.000 0.939 402 Q CB -0.176 28.510 28.738 -0.088 0.000 1.063 402 Q HN 0.331 nan 8.270 nan 0.000 0.516 410 D N 5.573 125.662 120.400 -0.517 0.000 2.422 410 D HA 0.164 4.780 4.640 -0.041 0.000 0.227 410 D C 0.867 177.052 176.300 -0.191 0.000 1.190 410 D CA 0.147 54.018 54.000 -0.216 0.000 0.905 410 D CB 0.257 41.007 40.800 -0.084 0.000 1.034 410 D HN 0.380 nan 8.370 nan 0.000 0.507 411 F N 2.186 122.167 119.950 0.052 0.000 2.234 411 F HA -0.099 4.445 4.527 0.028 0.000 0.299 411 F C 1.787 177.615 175.800 0.047 0.000 1.087 411 F CA 0.637 58.665 58.000 0.046 0.000 1.340 411 F CB -0.319 38.517 39.000 -0.274 0.000 1.031 411 F HN 0.359 nan 8.300 nan 0.000 0.500 412 F N -0.878 119.265 119.950 0.323 0.000 2.234 412 F HA -0.057 4.445 4.527 -0.042 0.000 0.296 412 F C 2.211 178.132 175.800 0.201 0.000 1.089 412 F CA 0.473 58.609 58.000 0.227 0.000 1.343 412 F CB -1.183 37.903 39.000 0.144 0.000 1.040 412 F HN -0.107 nan 8.300 nan 0.000 0.498 413 L N -1.003 120.443 121.223 0.373 0.000 2.093 413 L HA -0.224 4.091 4.340 -0.041 0.000 0.208 413 L C 2.294 179.349 176.870 0.308 0.000 1.085 413 L CA 1.669 56.693 54.840 0.307 0.000 0.755 413 L CB -0.998 41.227 42.059 0.276 0.000 0.904 413 L HN 0.207 nan 8.230 nan 0.000 0.435 414 Y N 0.011 120.384 120.300 0.122 0.000 2.181 414 Y HA -0.210 4.313 4.550 -0.045 0.000 0.288 414 Y C 2.396 178.321 175.900 0.041 0.000 1.146 414 Y CA 1.685 59.700 58.100 -0.140 0.000 1.164 414 Y CB -0.535 37.755 38.460 -0.284 0.000 0.982 414 Y HN 0.258 nan 8.280 nan 0.000 0.515 415 A N 0.291 123.253 122.820 0.237 0.000 1.883 415 A HA -0.283 4.012 4.320 -0.041 0.000 0.217 415 A C 2.268 179.855 177.584 0.005 0.000 1.186 415 A CA 2.180 54.313 52.037 0.160 0.000 0.624 415 A CB -0.842 18.349 19.000 0.318 0.000 0.822 415 A HN 0.516 nan 8.150 nan 0.000 0.444 416 K N -0.650 119.789 120.400 0.066 0.000 2.032 416 K HA -0.194 4.101 4.320 -0.041 0.000 0.209 416 K C 2.041 178.596 176.600 -0.075 0.000 1.048 416 K CA 1.688 57.981 56.287 0.009 0.000 0.927 416 K CB -0.116 32.433 32.500 0.082 0.000 0.712 416 K HN 0.451 nan 8.250 nan 0.000 0.441 417 E N 0.343 120.495 120.200 -0.080 0.000 2.085 417 E HA -0.186 4.140 4.350 -0.041 0.000 0.194 417 E C 2.037 178.476 176.600 -0.268 0.000 0.994 417 E CA 1.012 57.326 56.400 -0.144 0.000 0.801 417 E CB -0.076 29.564 29.700 -0.099 0.000 0.743 417 E HN 0.262 nan 8.360 nan 0.000 0.453 418 R N 0.462 120.746 120.500 -0.360 0.000 2.148 418 R HA -0.008 4.308 4.340 -0.041 0.000 0.227 418 R C 2.544 178.680 176.300 -0.274 0.000 1.103 418 R CA 0.464 56.372 56.100 -0.320 0.000 0.983 418 R CB -0.706 29.455 30.300 -0.231 0.000 0.874 418 R HN 0.266 nan 8.270 nan 0.000 0.451 419 L N 0.895 121.943 121.223 -0.291 0.000 2.109 419 L HA -0.104 4.211 4.340 -0.041 0.000 0.207 419 L C 3.013 179.761 176.870 -0.204 0.000 1.086 419 L CA 1.740 56.327 54.840 -0.422 0.000 0.760 419 L CB -0.748 40.834 42.059 -0.794 0.000 0.910 419 L HN 0.176 nan 8.230 nan 0.000 0.437 420 K N 0.192 120.499 120.400 -0.156 0.000 2.097 420 K HA -0.168 4.127 4.320 -0.041 0.000 0.206 420 K C 1.801 178.320 176.600 -0.135 0.000 1.049 420 K CA 1.853 58.092 56.287 -0.080 0.000 0.933 420 K CB -0.835 31.620 32.500 -0.074 0.000 0.717 420 K HN 0.291 nan 8.250 nan 0.000 0.442 421 M N -1.286 118.146 119.600 -0.280 0.000 2.117 421 M HA -0.046 4.410 4.480 -0.041 0.000 0.262 421 M C 2.388 178.444 176.300 -0.406 0.000 1.065 421 M CA 1.957 56.960 55.300 -0.495 0.000 1.114 421 M CB -0.359 31.660 32.600 -0.969 0.000 1.361 421 M HN 0.549 nan 8.290 nan 0.000 0.408 422 Y N 1.857 121.949 120.300 -0.347 0.000 2.069 422 Y HA -0.363 4.164 4.550 -0.038 0.000 0.278 422 Y C 2.010 177.907 175.900 -0.004 0.000 1.175 422 Y CA 2.141 60.202 58.100 -0.064 0.000 1.134 422 Y CB -0.439 38.019 38.460 -0.003 0.000 0.965 422 Y HN 0.266 nan 8.280 nan 0.000 0.498 423 D N 0.066 120.541 120.400 0.126 0.000 2.104 423 D HA -0.193 4.423 4.640 -0.041 0.000 0.194 423 D C 2.046 178.300 176.300 -0.078 0.000 0.994 423 D CA 1.922 55.960 54.000 0.063 0.000 0.830 423 D CB -0.365 40.525 40.800 0.151 0.000 0.959 423 D HN 0.559 nan 8.370 nan 0.000 0.452 424 E N 0.057 120.201 120.200 -0.094 0.000 2.077 424 E HA -0.209 4.116 4.350 -0.041 0.000 0.193 424 E C 2.028 178.562 176.600 -0.111 0.000 0.989 424 E CA 0.980 57.315 56.400 -0.109 0.000 0.800 424 E CB 0.018 29.633 29.700 -0.142 0.000 0.746 424 E HN 0.063 nan 8.360 nan 0.000 0.452 425 Q N 1.155 120.869 119.800 -0.143 0.000 2.079 425 Q HA -0.168 4.147 4.340 -0.041 0.000 0.200 425 Q C 1.853 177.798 176.000 -0.092 0.000 0.974 425 Q CA 1.688 57.446 55.803 -0.075 0.000 0.840 425 Q CB -0.011 28.716 28.738 -0.017 0.000 0.898 425 Q HN 0.052 nan 8.270 nan 0.000 0.430 426 K N -0.320 119.921 120.400 -0.266 0.000 2.057 426 K HA -0.239 4.056 4.320 -0.041 0.000 0.207 426 K C 2.162 178.670 176.600 -0.153 0.000 1.049 426 K CA 1.575 57.686 56.287 -0.294 0.000 0.931 426 K CB -0.142 32.079 32.500 -0.464 0.000 0.714 426 K HN 0.399 nan 8.250 nan 0.000 0.440 427 Q N -0.486 119.255 119.800 -0.099 0.000 2.061 427 Q HA -0.269 4.046 4.340 -0.041 0.000 0.204 427 Q C 2.019 178.013 176.000 -0.010 0.000 0.984 427 Q CA 1.833 57.606 55.803 -0.050 0.000 0.846 427 Q CB -0.407 28.312 28.738 -0.032 0.000 0.902 427 Q HN 0.441 nan 8.270 nan 0.000 0.421 428 Y N 1.043 121.271 120.300 -0.119 0.000 2.081 428 Y HA -0.287 4.238 4.550 -0.042 0.000 0.280 428 Y C 1.838 177.683 175.900 -0.091 0.000 1.163 428 Y CA 2.038 60.077 58.100 -0.102 0.000 1.135 428 Y CB -0.519 37.872 38.460 -0.116 0.000 0.970 428 Y HN 0.165 nan 8.280 nan 0.000 0.498 429 L N -0.618 120.484 121.223 -0.203 0.000 1.994 429 L HA -0.301 4.015 4.340 -0.041 0.000 0.208 429 L C 2.599 179.323 176.870 -0.243 0.000 1.071 429 L CA 1.971 56.636 54.840 -0.291 0.000 0.745 429 L CB -0.543 41.400 42.059 -0.193 0.000 0.892 429 L HN 0.292 nan 8.230 nan 0.000 0.431 430 M N -1.142 118.350 119.600 -0.181 0.000 2.374 430 M HA -0.138 4.318 4.480 -0.041 0.000 0.264 430 M C 2.319 178.546 176.300 -0.123 0.000 1.067 430 M CA 0.905 56.118 55.300 -0.144 0.000 1.103 430 M CB -0.311 32.216 32.600 -0.123 0.000 1.402 430 M HN 0.210 nan 8.290 nan 0.000 0.444 431 S N 0.759 116.378 115.700 -0.136 0.000 2.354 431 S HA -0.078 4.368 4.470 -0.041 0.000 0.219 431 S C 1.010 175.532 174.600 -0.130 0.000 1.035 431 S CA 1.227 59.358 58.200 -0.116 0.000 1.037 431 S CB -0.128 63.009 63.200 -0.106 0.000 0.956 431 S HN 0.416 nan 8.310 nan 0.000 0.428 432 K N 0.000 120.280 120.400 -0.200 0.000 2.780 432 K HA 0.000 4.295 4.320 -0.041 0.000 0.191 432 K CA 0.000 56.190 56.287 -0.162 0.000 0.838 432 K CB 0.000 32.372 32.500 -0.213 0.000 1.064 432 K HN 0.000 nan 8.250 nan 0.000 0.543