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 3bd9_1_A DATA FIRST_RESID 85 DATA SEQUENCE SHMQQLPKAI IIGVRKGGTR ALLEMLNLHP AVVKASQEIH FFDNDENYGK DATA SEQUENCE GIEWYRKKMP FSYPQQITIE KSPAYFITEE VPERIYKMNS SIKLLIIVRE DATA SEQUENCE PTTRAISDYT QVLEGKERKN KTYYKFEKLA IDPNTCEVNT KYKAVRTSIY DATA SEQUENCE TKHLERWLKY FPIEQFHVVD GDRLITEPLP ELQLVEKFLN LPPRISQYNL DATA SEQUENCE YFNATRGFYc LRFNEIFNKc LAXXXXRIHP EVDPSVITKL RKFFHPFNQK DATA SEQUENCE FYQITGRTLN WP 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 85 S HA 0.000 nan 4.470 nan 0.000 0.327 85 S C 0.000 174.755 174.600 0.259 0.000 1.055 85 S CA 0.000 58.315 58.200 0.191 0.000 1.107 85 S CB 0.000 63.313 63.200 0.188 0.000 0.593 86 H N 1.684 120.780 119.070 0.044 0.000 2.792 86 H HA 0.680 5.235 4.556 -0.003 0.000 0.298 86 H C -0.874 174.503 175.328 0.081 0.000 1.042 86 H CA -0.438 55.546 56.048 -0.108 0.000 1.300 86 H CB 0.421 30.101 29.762 -0.137 0.000 1.431 86 H HN 0.286 nan 8.280 nan 0.000 0.496 87 M N 2.475 122.111 119.600 0.061 0.000 2.618 87 M HA 0.222 4.701 4.480 -0.003 0.000 0.281 87 M C -0.921 175.222 176.300 -0.263 0.000 1.267 87 M CA -1.009 54.305 55.300 0.024 0.000 0.845 87 M CB 3.177 35.770 32.600 -0.011 0.000 1.732 87 M HN 0.488 nan 8.290 nan 0.000 0.461 88 Q N 1.976 121.460 119.800 -0.527 0.000 2.314 88 Q HA 0.267 4.605 4.340 -0.003 0.000 0.257 88 Q C -1.124 174.660 176.000 -0.359 0.000 0.975 88 Q CA 0.014 55.435 55.803 -0.637 0.000 0.933 88 Q CB 0.938 29.180 28.738 -0.826 0.000 1.195 88 Q HN 0.439 nan 8.270 nan 0.000 0.426 89 Q N 1.970 121.597 119.800 -0.289 0.000 2.301 89 Q HA 0.460 4.798 4.340 -0.003 0.000 0.267 89 Q C -0.598 175.275 176.000 -0.212 0.000 1.035 89 Q CA -0.774 54.912 55.803 -0.195 0.000 0.856 89 Q CB 1.900 30.562 28.738 -0.125 0.000 1.337 89 Q HN 0.490 nan 8.270 nan 0.000 0.450 90 L N 3.359 124.489 121.223 -0.154 0.000 2.461 90 L HA 0.234 4.572 4.340 -0.003 0.000 0.272 90 L C -1.844 174.977 176.870 -0.082 0.000 1.197 90 L CA -1.677 53.081 54.840 -0.137 0.000 0.836 90 L CB -0.029 42.026 42.059 -0.007 0.000 1.105 90 L HN 0.360 nan 8.230 nan 0.000 0.477 91 P HA 0.036 nan 4.420 nan 0.000 0.268 91 P C -0.682 176.640 177.300 0.036 0.000 1.205 91 P CA -0.102 62.995 63.100 -0.004 0.000 0.771 91 P CB 0.807 32.539 31.700 0.052 0.000 0.858 92 K N 0.678 121.081 120.400 0.006 0.000 2.358 92 K HA 0.399 4.718 4.320 -0.003 0.000 0.200 92 K C 0.329 176.924 176.600 -0.009 0.000 1.030 92 K CA -0.012 56.273 56.287 -0.004 0.000 1.097 92 K CB 0.770 33.251 32.500 -0.033 0.000 0.862 92 K HN 0.544 nan 8.250 nan 0.000 0.534 93 A N 1.384 124.212 122.820 0.015 0.000 2.517 93 A HA 0.628 4.947 4.320 -0.003 0.000 0.297 93 A C -1.254 176.365 177.584 0.059 0.000 1.050 93 A CA -0.664 51.389 52.037 0.027 0.000 0.694 93 A CB 1.128 20.142 19.000 0.024 0.000 1.277 93 A HN 0.100 nan 8.150 nan 0.000 0.400 94 I N 2.498 123.106 120.570 0.064 0.000 2.533 94 I HA 0.356 4.525 4.170 -0.003 0.000 0.290 94 I C -0.752 175.391 176.117 0.044 0.000 1.056 94 I CA -0.493 60.865 61.300 0.098 0.000 1.057 94 I CB 2.137 40.256 38.000 0.200 0.000 1.240 94 I HN 0.554 nan 8.210 nan 0.000 0.423 95 I N 6.787 127.373 120.570 0.025 0.000 2.294 95 I HA 0.144 4.312 4.170 -0.003 0.000 0.295 95 I C 1.411 177.505 176.117 -0.038 0.000 1.098 95 I CA -0.017 61.267 61.300 -0.027 0.000 1.277 95 I CB 0.589 38.565 38.000 -0.040 0.000 1.434 95 I HN 0.611 nan 8.210 nan 0.000 0.498 96 I N 2.557 123.091 120.570 -0.059 0.000 3.578 96 I HA 0.468 4.637 4.170 -0.003 0.000 0.295 96 I C 0.813 176.909 176.117 -0.035 0.000 1.280 96 I CA 0.086 61.385 61.300 -0.002 0.000 1.347 96 I CB -0.049 37.859 38.000 -0.154 0.000 1.051 96 I HN 0.570 nan 8.210 nan 0.000 0.460 97 G N 0.287 108.965 108.800 -0.204 0.000 2.315 97 G HA2 0.399 4.357 3.960 -0.003 0.000 0.294 97 G HA3 0.399 4.357 3.960 -0.003 0.000 0.294 97 G C -1.616 173.019 174.900 -0.441 0.000 1.300 97 G CA -0.449 44.442 45.100 -0.348 0.000 0.843 97 G HN -0.079 nan 8.290 nan 0.000 0.527 98 V N 0.586 120.208 119.914 -0.487 0.000 2.547 98 V HA 0.569 4.687 4.120 -0.003 0.000 0.299 98 V C 0.995 176.980 176.094 -0.182 0.000 1.040 98 V CA -0.871 61.168 62.300 -0.435 0.000 0.913 98 V CB 1.645 33.150 31.823 -0.529 0.000 0.992 98 V HN 0.791 nan 8.190 nan 0.000 0.449 99 R N 3.388 123.842 120.500 -0.077 0.000 2.537 99 R HA 0.014 4.353 4.340 -0.003 0.000 0.281 99 R C 0.376 176.663 176.300 -0.022 0.000 0.988 99 R CA 0.351 56.434 56.100 -0.029 0.000 1.077 99 R CB 0.110 30.419 30.300 0.016 0.000 0.932 99 R HN 0.709 nan 8.270 nan 0.000 0.409 100 K N 0.774 121.163 120.400 -0.019 0.000 3.553 100 K HA -0.153 4.165 4.320 -0.003 0.000 0.303 100 K C 0.802 177.398 176.600 -0.006 0.000 1.327 100 K CA 1.358 57.646 56.287 0.002 0.000 0.983 100 K CB -1.891 30.621 32.500 0.020 0.000 1.275 100 K HN 0.878 nan 8.250 nan 0.000 0.453 101 G N 0.138 108.909 108.800 -0.048 0.000 2.880 101 G HA2 0.356 4.315 3.960 -0.003 0.000 0.209 101 G HA3 0.356 4.315 3.960 -0.003 0.000 0.209 101 G C 0.890 175.768 174.900 -0.037 0.000 1.157 101 G CA 0.898 45.960 45.100 -0.064 0.000 0.779 101 G HN 0.973 nan 8.290 nan 0.000 0.539 102 G N -0.049 108.731 108.800 -0.033 0.000 2.237 102 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.153 102 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.153 102 G C 1.045 175.920 174.900 -0.041 0.000 1.039 102 G CA 0.863 45.950 45.100 -0.023 0.000 0.719 102 G HN 0.909 nan 8.290 nan 0.000 0.491 103 T N -1.260 113.259 114.554 -0.059 0.000 2.746 103 T HA -0.148 4.200 4.350 -0.003 0.000 0.267 103 T C 2.189 176.860 174.700 -0.049 0.000 1.039 103 T CA 1.836 63.898 62.100 -0.064 0.000 1.142 103 T CB -0.100 68.721 68.868 -0.079 0.000 0.866 103 T HN 0.608 nan 8.240 nan 0.000 0.444 104 R N 2.064 122.536 120.500 -0.048 0.000 2.073 104 R HA 0.154 4.493 4.340 -0.003 0.000 0.234 104 R C 2.664 178.944 176.300 -0.033 0.000 1.134 104 R CA 1.659 57.734 56.100 -0.042 0.000 0.952 104 R CB -1.128 29.143 30.300 -0.048 0.000 0.850 104 R HN 0.438 nan 8.270 nan 0.000 0.433 105 A N 0.947 123.744 122.820 -0.039 0.000 1.883 105 A HA -0.156 4.162 4.320 -0.003 0.000 0.217 105 A C 2.109 179.685 177.584 -0.013 0.000 1.186 105 A CA 1.623 53.642 52.037 -0.029 0.000 0.624 105 A CB -0.842 18.143 19.000 -0.026 0.000 0.822 105 A HN 0.423 nan 8.150 nan 0.000 0.444 106 L N -0.787 120.427 121.223 -0.014 0.000 2.017 106 L HA -0.127 4.212 4.340 -0.003 0.000 0.208 106 L C 2.251 179.123 176.870 0.003 0.000 1.073 106 L CA 2.167 57.004 54.840 -0.006 0.000 0.745 106 L CB -0.653 41.398 42.059 -0.013 0.000 0.894 106 L HN 0.359 nan 8.230 nan 0.000 0.432 107 L N -0.433 120.788 121.223 -0.003 0.000 2.017 107 L HA -0.161 4.178 4.340 -0.003 0.000 0.208 107 L C 2.449 179.334 176.870 0.025 0.000 1.073 107 L CA 1.747 56.590 54.840 0.005 0.000 0.745 107 L CB -0.912 41.141 42.059 -0.009 0.000 0.894 107 L HN 0.301 nan 8.230 nan 0.000 0.432 108 E N -0.523 119.693 120.200 0.026 0.000 2.077 108 E HA -0.234 4.114 4.350 -0.003 0.000 0.193 108 E C 2.206 178.851 176.600 0.074 0.000 0.989 108 E CA 1.828 58.264 56.400 0.060 0.000 0.800 108 E CB -0.359 29.371 29.700 0.050 0.000 0.746 108 E HN 0.589 nan 8.360 nan 0.000 0.452 109 M N -0.006 119.615 119.600 0.035 0.000 2.156 109 M HA -0.073 4.406 4.480 -0.003 0.000 0.264 109 M C 2.379 178.711 176.300 0.054 0.000 1.067 109 M CA 0.996 56.310 55.300 0.023 0.000 1.131 109 M CB -0.242 32.353 32.600 -0.009 0.000 1.368 109 M HN 0.037 nan 8.290 nan 0.000 0.416 110 L N 0.021 121.277 121.223 0.055 0.000 2.191 110 L HA -0.192 4.146 4.340 -0.003 0.000 0.212 110 L C 1.914 178.848 176.870 0.106 0.000 1.103 110 L CA 0.828 55.711 54.840 0.071 0.000 0.769 110 L CB -0.748 41.337 42.059 0.043 0.000 0.908 110 L HN 0.365 nan 8.230 nan 0.000 0.438 111 N N 0.115 118.877 118.700 0.104 0.000 2.573 111 N HA -0.106 4.633 4.740 -0.003 0.000 0.187 111 N C 1.669 177.286 175.510 0.178 0.000 1.107 111 N CA 0.543 53.667 53.050 0.123 0.000 0.918 111 N CB -0.019 38.533 38.487 0.108 0.000 0.966 111 N HN 0.278 nan 8.380 nan 0.000 0.448 112 L N -0.826 120.510 121.223 0.187 0.000 2.217 112 L HA -0.072 4.266 4.340 -0.003 0.000 0.211 112 L C 0.926 177.891 176.870 0.158 0.000 1.107 112 L CA 0.430 55.387 54.840 0.196 0.000 0.783 112 L CB -0.491 41.630 42.059 0.103 0.000 0.919 112 L HN 0.350 nan 8.230 nan 0.000 0.442 113 H N 2.416 121.530 119.070 0.074 0.000 2.848 113 H HA 0.044 4.598 4.556 -0.003 0.000 0.317 113 H C -1.533 173.830 175.328 0.059 0.000 1.046 113 H CA -1.865 54.218 56.048 0.057 0.000 1.470 113 H CB 1.460 31.246 29.762 0.040 0.000 1.483 113 H HN -0.057 nan 8.280 nan 0.000 0.548 114 P HA -0.135 nan 4.420 nan 0.000 0.220 114 P C 0.736 178.178 177.300 0.235 0.000 1.144 114 P CA 1.385 64.566 63.100 0.136 0.000 0.800 114 P CB 0.201 31.915 31.700 0.023 0.000 0.772 115 A N -0.686 122.406 122.820 0.452 0.000 2.238 115 A HA 0.219 4.537 4.320 -0.003 0.000 0.210 115 A C 1.043 178.685 177.584 0.096 0.000 1.179 115 A CA 0.117 52.284 52.037 0.217 0.000 0.827 115 A CB -0.181 18.907 19.000 0.146 0.000 0.856 115 A HN 0.056 nan 8.150 nan 0.000 0.488 116 V N 0.700 120.681 119.914 0.113 0.000 2.481 116 V HA 0.411 4.529 4.120 -0.003 0.000 0.286 116 V C -0.504 175.624 176.094 0.058 0.000 1.042 116 V CA -0.299 62.027 62.300 0.043 0.000 0.928 116 V CB 1.562 33.408 31.823 0.038 0.000 0.986 116 V HN 0.080 nan 8.190 nan 0.000 0.462 117 V N 5.403 125.331 119.914 0.024 0.000 2.525 117 V HA 0.420 4.538 4.120 -0.003 0.000 0.299 117 V C -0.177 175.908 176.094 -0.015 0.000 1.034 117 V CA -1.050 61.257 62.300 0.012 0.000 0.863 117 V CB 1.861 33.686 31.823 0.003 0.000 0.999 117 V HN 0.970 nan 8.190 nan 0.000 0.423 118 K N 3.686 124.077 120.400 -0.015 0.000 2.156 118 K HA 0.855 5.173 4.320 -0.003 0.000 0.271 118 K C -0.082 176.484 176.600 -0.056 0.000 0.995 118 K CA -0.382 55.888 56.287 -0.028 0.000 0.890 118 K CB 1.960 34.453 32.500 -0.012 0.000 1.073 118 K HN 0.672 nan 8.250 nan 0.000 0.454 119 A N 2.212 124.988 122.820 -0.074 0.000 2.450 119 A HA 0.376 4.694 4.320 -0.003 0.000 0.255 119 A C 0.451 177.985 177.584 -0.084 0.000 1.096 119 A CA -0.007 51.966 52.037 -0.107 0.000 0.778 119 A CB -0.378 18.547 19.000 -0.125 0.000 1.031 119 A HN 0.965 nan 8.150 nan 0.000 0.494 120 S N 1.420 117.066 115.700 -0.090 0.000 2.498 120 S HA 0.610 5.078 4.470 -0.003 0.000 0.281 120 S C 0.710 175.271 174.600 -0.064 0.000 1.265 120 S CA 1.029 59.189 58.200 -0.067 0.000 1.071 120 S CB -0.490 62.672 63.200 -0.063 0.000 0.894 120 S HN 2.519 nan 8.310 nan 0.000 0.491 121 Q N 1.149 120.919 119.800 -0.051 0.000 0.344 121 Q HA -0.161 4.177 4.340 -0.003 0.000 0.314 121 Q C -0.217 175.739 176.000 -0.074 0.000 1.090 121 Q CA 1.763 57.536 55.803 -0.049 0.000 0.214 121 Q CB -1.704 27.017 28.738 -0.027 0.000 5.645 121 Q HN 1.017 nan 8.270 nan 0.000 0.301 122 E N -0.330 119.808 120.200 -0.103 0.000 2.259 122 E HA 0.482 4.830 4.350 -0.003 0.000 0.281 122 E C 0.652 177.165 176.600 -0.146 0.000 1.027 122 E CA 0.012 56.286 56.400 -0.210 0.000 0.838 122 E CB 0.577 30.037 29.700 -0.400 0.000 1.066 122 E HN 0.528 nan 8.360 nan 0.000 0.401 123 I N 1.378 121.916 120.570 -0.053 0.000 3.228 123 I HA -0.083 4.086 4.170 -0.003 0.000 0.279 123 I C 0.159 176.472 176.117 0.327 0.000 1.221 123 I CA 0.121 61.507 61.300 0.143 0.000 1.458 123 I CB -0.282 37.832 38.000 0.190 0.000 1.105 123 I HN 0.550 nan 8.210 nan 0.000 0.445 124 H N -0.141 119.111 119.070 0.303 0.000 2.740 124 H HA -0.233 4.321 4.556 -0.003 0.000 0.327 124 H C 0.696 176.266 175.328 0.403 0.000 1.077 124 H CA 0.600 56.856 56.048 0.348 0.000 1.088 124 H CB -1.470 28.432 29.762 0.233 0.000 1.619 124 H HN 0.330 nan 8.280 nan 0.000 0.386 125 F N 0.467 120.587 119.950 0.284 0.000 2.399 125 F HA 0.099 4.625 4.527 -0.003 0.000 0.282 125 F C 1.634 177.313 175.800 -0.202 0.000 1.027 125 F CA 0.469 58.437 58.000 -0.053 0.000 1.333 125 F CB -0.244 38.377 39.000 -0.633 0.000 1.132 125 F HN 0.121 nan 8.300 nan 0.000 0.590 126 F N 1.219 121.032 119.950 -0.228 0.000 2.456 126 F HA 0.016 4.541 4.527 -0.003 0.000 0.298 126 F C 1.716 177.241 175.800 -0.459 0.000 1.104 126 F CA 0.958 58.573 58.000 -0.641 0.000 1.435 126 F CB -0.822 37.715 39.000 -0.771 0.000 1.078 126 F HN 0.143 nan 8.300 nan 0.000 0.546 127 D N -2.116 118.309 120.400 0.041 0.000 2.340 127 D HA 0.009 4.648 4.640 -0.003 0.000 0.217 127 D C 0.068 176.401 176.300 0.054 0.000 1.081 127 D CA 0.081 54.141 54.000 0.100 0.000 0.842 127 D CB -0.456 40.556 40.800 0.353 0.000 0.934 127 D HN 0.035 nan 8.370 nan 0.000 0.511 128 N N 0.830 119.536 118.700 0.010 0.000 2.504 128 N HA 0.060 4.798 4.740 -0.003 0.000 0.280 128 N C -0.145 175.343 175.510 -0.037 0.000 1.052 128 N CA -0.253 52.797 53.050 -0.000 0.000 0.887 128 N CB 1.704 40.224 38.487 0.055 0.000 1.323 128 N HN -0.217 nan 8.380 nan 0.000 0.509 129 D N 2.629 123.008 120.400 -0.035 0.000 2.149 129 D HA -0.197 4.441 4.640 -0.003 0.000 0.198 129 D C 1.656 177.933 176.300 -0.039 0.000 0.990 129 D CA 1.855 55.846 54.000 -0.015 0.000 0.839 129 D CB 0.033 40.822 40.800 -0.018 0.000 0.948 129 D HN 0.839 nan 8.370 nan 0.000 0.460 130 E N 1.993 122.156 120.200 -0.061 0.000 2.038 130 E HA -0.218 4.131 4.350 -0.003 0.000 0.195 130 E C 1.867 178.363 176.600 -0.174 0.000 1.000 130 E CA 1.401 57.741 56.400 -0.100 0.000 0.803 130 E CB -0.867 28.782 29.700 -0.086 0.000 0.750 130 E HN 0.240 nan 8.360 nan 0.000 0.448 131 N N -0.923 117.673 118.700 -0.173 0.000 2.216 131 N HA -0.076 4.663 4.740 -0.003 0.000 0.183 131 N C 1.713 177.109 175.510 -0.189 0.000 1.017 131 N CA 1.349 54.218 53.050 -0.301 0.000 0.861 131 N CB -0.476 37.956 38.487 -0.092 0.000 0.986 131 N HN 0.548 nan 8.380 nan 0.000 0.428 132 Y N 1.754 121.826 120.300 -0.380 0.000 2.403 132 Y HA -0.011 4.538 4.550 -0.003 0.000 0.291 132 Y C 2.184 177.925 175.900 -0.264 0.000 1.143 132 Y CA 1.032 58.761 58.100 -0.617 0.000 1.257 132 Y CB -0.554 37.556 38.460 -0.584 0.000 0.984 132 Y HN 0.014 nan 8.280 nan 0.000 0.550 133 G N -0.336 108.319 108.800 -0.241 0.000 2.448 133 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.218 133 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.218 133 G C 1.614 176.393 174.900 -0.202 0.000 1.135 133 G CA 0.347 45.309 45.100 -0.230 0.000 0.784 133 G HN 0.367 nan 8.290 nan 0.000 0.543 134 K N 0.122 120.398 120.400 -0.207 0.000 2.442 134 K HA 0.247 4.565 4.320 -0.003 0.000 0.198 134 K C 1.204 177.820 176.600 0.026 0.000 1.042 134 K CA 0.314 56.501 56.287 -0.166 0.000 0.958 134 K CB -0.073 32.130 32.500 -0.493 0.000 0.766 134 K HN 0.435 nan 8.250 nan 0.000 0.474 135 G N 0.747 109.579 108.800 0.053 0.000 2.699 135 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.686 135 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.686 135 G C 0.199 175.283 174.900 0.307 0.000 1.301 135 G CA -0.747 44.421 45.100 0.114 0.000 0.816 135 G HN -0.015 nan 8.290 nan 0.000 0.595 136 I N 0.816 121.535 120.570 0.247 0.000 2.335 136 I HA -0.080 4.089 4.170 -0.003 0.000 0.251 136 I C 2.620 178.796 176.117 0.098 0.000 1.129 136 I CA 1.995 63.421 61.300 0.210 0.000 1.402 136 I CB -0.239 37.888 38.000 0.212 0.000 1.069 136 I HN 0.628 nan 8.210 nan 0.000 0.424 137 E N -0.903 119.355 120.200 0.097 0.000 2.110 137 E HA -0.267 4.082 4.350 -0.003 0.000 0.193 137 E C 1.987 178.609 176.600 0.036 0.000 0.988 137 E CA 1.086 57.512 56.400 0.042 0.000 0.804 137 E CB -0.487 29.243 29.700 0.049 0.000 0.745 137 E HN 0.668 nan 8.360 nan 0.000 0.458 138 W N 0.723 121.990 121.300 -0.055 0.000 2.358 138 W HA -0.279 4.380 4.660 -0.003 0.000 0.303 138 W C 2.201 178.647 176.519 -0.121 0.000 1.208 138 W CA 1.634 58.945 57.345 -0.056 0.000 1.274 138 W CB -0.576 28.890 29.460 0.009 0.000 1.138 138 W HN 0.105 nan 8.180 nan 0.000 0.515 139 Y N 1.588 121.682 120.300 -0.344 0.000 2.114 139 Y HA -0.237 4.311 4.550 -0.003 0.000 0.284 139 Y C 2.838 178.387 175.900 -0.586 0.000 1.143 139 Y CA 2.736 60.371 58.100 -0.775 0.000 1.135 139 Y CB -1.189 36.460 38.460 -1.352 0.000 0.980 139 Y HN 0.013 nan 8.280 nan 0.000 0.499 140 R N 0.729 120.977 120.500 -0.420 0.000 2.096 140 R HA -0.194 4.144 4.340 -0.003 0.000 0.240 140 R C 1.805 177.820 176.300 -0.475 0.000 1.139 140 R CA 2.156 57.998 56.100 -0.430 0.000 0.952 140 R CB -0.268 29.892 30.300 -0.232 0.000 0.854 140 R HN 0.308 nan 8.270 nan 0.000 0.436 141 K N -0.253 119.890 120.400 -0.428 0.000 2.551 141 K HA -0.016 4.302 4.320 -0.003 0.000 0.192 141 K C 1.593 177.890 176.600 -0.505 0.000 1.027 141 K CA 1.014 57.044 56.287 -0.429 0.000 1.059 141 K CB 0.380 32.700 32.500 -0.299 0.000 0.831 141 K HN 0.215 nan 8.250 nan 0.000 0.508 142 K N 0.237 120.267 120.400 -0.618 0.000 2.358 142 K HA 0.156 4.474 4.320 -0.003 0.000 0.197 142 K C 0.640 176.952 176.600 -0.481 0.000 1.025 142 K CA 0.403 56.337 56.287 -0.587 0.000 1.104 142 K CB 0.035 32.075 32.500 -0.766 0.000 0.855 142 K HN -0.035 nan 8.250 nan 0.000 0.531 143 M N 1.612 120.898 119.600 -0.523 0.000 2.291 143 M HA 0.335 4.814 4.480 -0.003 0.000 0.324 143 M C -2.391 173.650 176.300 -0.432 0.000 1.148 143 M CA -2.916 52.110 55.300 -0.457 0.000 1.104 143 M CB 1.104 33.415 32.600 -0.483 0.000 1.483 143 M HN -0.022 nan 8.290 nan 0.000 0.467 144 P HA 0.271 nan 4.420 nan 0.000 0.276 144 P C -0.941 176.141 177.300 -0.364 0.000 1.261 144 P CA -0.301 62.643 63.100 -0.260 0.000 0.800 144 P CB 0.462 32.081 31.700 -0.134 0.000 1.066 145 F N 0.587 120.358 119.950 -0.299 0.000 2.412 145 F HA 0.299 4.824 4.527 -0.003 0.000 0.348 145 F C 1.397 176.963 175.800 -0.390 0.000 1.102 145 F CA 1.096 58.802 58.000 -0.490 0.000 1.196 145 F CB 0.757 39.229 39.000 -0.879 0.000 1.144 145 F HN 0.346 nan 8.300 nan 0.000 0.541 146 S N 1.629 117.212 115.700 -0.196 0.000 2.638 146 S HA 0.642 5.111 4.470 -0.003 0.000 0.274 146 S C -1.548 172.923 174.600 -0.215 0.000 1.157 146 S CA -1.042 57.070 58.200 -0.146 0.000 0.826 146 S CB 1.118 64.278 63.200 -0.067 0.000 1.139 146 S HN 0.339 nan 8.310 nan 0.000 0.474 147 Y N 0.831 121.239 120.300 0.180 0.000 2.335 147 Y HA 0.436 4.985 4.550 -0.003 0.000 0.323 147 Y C -1.624 174.313 175.900 0.062 0.000 1.224 147 Y CA -1.889 56.280 58.100 0.116 0.000 1.241 147 Y CB 0.252 38.745 38.460 0.056 0.000 1.235 147 Y HN 0.428 nan 8.280 nan 0.000 0.492 148 P HA -0.272 nan 4.420 nan 0.000 0.218 148 P C 1.193 178.541 177.300 0.080 0.000 1.154 148 P CA 2.837 65.999 63.100 0.102 0.000 0.872 148 P CB 0.124 31.881 31.700 0.095 0.000 0.790 149 Q N -0.604 119.256 119.800 0.101 0.000 2.373 149 Q HA 0.011 4.350 4.340 -0.003 0.000 0.206 149 Q C 0.847 176.888 176.000 0.067 0.000 0.942 149 Q CA 0.592 56.436 55.803 0.068 0.000 0.953 149 Q CB -0.937 27.836 28.738 0.059 0.000 1.022 149 Q HN 0.468 nan 8.270 nan 0.000 0.502 150 Q N -0.681 119.169 119.800 0.083 0.000 2.257 150 Q HA 0.714 5.053 4.340 -0.003 0.000 0.262 150 Q C -0.884 175.123 176.000 0.013 0.000 0.997 150 Q CA -0.696 55.145 55.803 0.063 0.000 0.873 150 Q CB 2.425 31.227 28.738 0.106 0.000 1.312 150 Q HN 0.607 nan 8.270 nan 0.000 0.450 151 I N 0.721 121.284 120.570 -0.012 0.000 2.378 151 I HA 0.330 4.499 4.170 -0.003 0.000 0.291 151 I C -0.915 175.182 176.117 -0.034 0.000 0.992 151 I CA -0.298 60.981 61.300 -0.036 0.000 1.154 151 I CB 1.654 39.617 38.000 -0.063 0.000 1.315 151 I HN 0.501 nan 8.210 nan 0.000 0.448 152 T N 8.217 122.744 114.554 -0.044 0.000 2.845 152 T HA 0.538 4.887 4.350 -0.003 0.000 0.288 152 T C -0.141 174.537 174.700 -0.036 0.000 0.980 152 T CA -0.166 61.901 62.100 -0.055 0.000 1.071 152 T CB 0.801 69.611 68.868 -0.098 0.000 0.941 152 T HN 0.355 nan 8.240 nan 0.000 0.487 153 I N 2.531 123.084 120.570 -0.028 0.000 2.436 153 I HA 0.394 4.562 4.170 -0.003 0.000 0.289 153 I C 0.185 176.300 176.117 -0.004 0.000 1.010 153 I CA -0.765 60.533 61.300 -0.004 0.000 1.098 153 I CB 1.983 39.984 38.000 0.001 0.000 1.266 153 I HN 0.539 nan 8.210 nan 0.000 0.434 154 E N 6.523 126.742 120.200 0.032 0.000 2.212 154 E HA 0.373 4.721 4.350 -0.003 0.000 0.270 154 E C -1.156 175.456 176.600 0.020 0.000 0.956 154 E CA -0.833 55.590 56.400 0.037 0.000 0.825 154 E CB 2.183 31.966 29.700 0.140 0.000 1.167 154 E HN 0.463 nan 8.360 nan 0.000 0.400 155 K N 1.872 122.252 120.400 -0.035 0.000 2.450 155 K HA 0.336 4.654 4.320 -0.003 0.000 0.257 155 K C -1.668 174.822 176.600 -0.184 0.000 0.953 155 K CA -0.461 55.777 56.287 -0.082 0.000 0.844 155 K CB 1.229 33.685 32.500 -0.073 0.000 1.103 155 K HN 0.297 nan 8.250 nan 0.000 0.429 156 S N 5.892 121.424 115.700 -0.281 0.000 2.381 156 S HA 0.213 4.681 4.470 -0.003 0.000 0.193 156 S C -2.252 172.132 174.600 -0.359 0.000 1.287 156 S CA -0.923 56.952 58.200 -0.543 0.000 1.199 156 S CB 1.547 63.914 63.200 -1.388 0.000 1.214 156 S HN 0.562 nan 8.310 nan 0.000 0.444 157 P HA -0.150 nan 4.420 nan 0.000 0.216 157 P C 1.429 178.786 177.300 0.095 0.000 1.150 157 P CA 1.132 64.212 63.100 -0.034 0.000 0.843 157 P CB 0.202 31.884 31.700 -0.030 0.000 0.787 158 A N -1.817 121.077 122.820 0.124 0.000 2.070 158 A HA -0.201 4.117 4.320 -0.003 0.000 0.220 158 A C 2.048 179.888 177.584 0.427 0.000 1.159 158 A CA 1.079 53.269 52.037 0.255 0.000 0.656 158 A CB -1.794 17.385 19.000 0.298 0.000 0.800 158 A HN 0.250 nan 8.150 nan 0.000 0.453 159 Y N -2.288 118.191 120.300 0.299 0.000 2.207 159 Y HA -0.283 4.265 4.550 -0.003 0.000 0.287 159 Y C 2.241 178.485 175.900 0.573 0.000 1.156 159 Y CA 0.965 59.309 58.100 0.408 0.000 1.182 159 Y CB -0.341 38.378 38.460 0.432 0.000 0.979 159 Y HN 0.440 nan 8.280 nan 0.000 0.521 160 F N 0.731 120.931 119.950 0.418 0.000 2.120 160 F HA -0.291 4.235 4.527 -0.003 0.000 0.300 160 F C 1.862 177.866 175.800 0.341 0.000 1.095 160 F CA 1.355 59.543 58.000 0.313 0.000 1.249 160 F CB -0.238 38.789 39.000 0.045 0.000 0.995 160 F HN -0.070 nan 8.300 nan 0.000 0.480 161 I N -1.064 119.617 120.570 0.185 0.000 3.462 161 I HA 0.011 4.179 4.170 -0.003 0.000 0.290 161 I C 0.600 176.769 176.117 0.087 0.000 1.236 161 I CA 0.479 61.755 61.300 -0.039 0.000 1.418 161 I CB -1.804 36.150 38.000 -0.077 0.000 1.102 161 I HN -0.133 nan 8.210 nan 0.000 0.441 162 T N 2.579 117.229 114.554 0.160 0.000 2.761 162 T HA 0.164 4.512 4.350 -0.003 0.000 0.287 162 T C 1.614 176.327 174.700 0.021 0.000 0.931 162 T CA 0.616 62.775 62.100 0.099 0.000 1.164 162 T CB 0.863 69.812 68.868 0.134 0.000 0.876 162 T HN 0.506 nan 8.240 nan 0.000 0.534 163 E N 3.097 123.291 120.200 -0.010 0.000 2.233 163 E HA -0.241 4.107 4.350 -0.003 0.000 0.199 163 E C 1.870 178.383 176.600 -0.145 0.000 1.004 163 E CA 1.736 58.099 56.400 -0.062 0.000 0.819 163 E CB -0.600 29.081 29.700 -0.032 0.000 0.738 163 E HN 0.965 nan 8.360 nan 0.000 0.478 164 E N -0.277 119.827 120.200 -0.160 0.000 2.400 164 E HA 0.023 4.372 4.350 -0.003 0.000 0.195 164 E C 2.128 178.513 176.600 -0.358 0.000 1.012 164 E CA 0.750 57.008 56.400 -0.237 0.000 0.875 164 E CB -0.037 29.541 29.700 -0.204 0.000 0.859 164 E HN 0.332 nan 8.360 nan 0.000 0.498 165 V N 2.296 122.003 119.914 -0.344 0.000 2.282 165 V HA -0.226 3.892 4.120 -0.003 0.000 0.249 165 V C -0.470 175.242 176.094 -0.638 0.000 1.057 165 V CA 2.502 64.533 62.300 -0.448 0.000 1.032 165 V CB -1.544 30.113 31.823 -0.277 0.000 0.645 165 V HN 0.242 nan 8.190 nan 0.000 0.447 166 P HA -0.236 nan 4.420 nan 0.000 0.215 166 P C 1.725 178.581 177.300 -0.739 0.000 1.163 166 P CA 2.121 64.659 63.100 -0.937 0.000 0.894 166 P CB -0.175 30.923 31.700 -1.004 0.000 0.791 167 E N -0.046 119.579 120.200 -0.958 0.000 2.110 167 E HA -0.199 4.149 4.350 -0.003 0.000 0.193 167 E C 2.034 178.353 176.600 -0.468 0.000 0.988 167 E CA 0.935 56.721 56.400 -1.023 0.000 0.804 167 E CB -0.659 28.571 29.700 -0.783 0.000 0.745 167 E HN 0.214 nan 8.360 nan 0.000 0.458 168 R N 0.549 120.784 120.500 -0.441 0.000 2.075 168 R HA 0.009 4.348 4.340 -0.003 0.000 0.232 168 R C 2.546 178.675 176.300 -0.285 0.000 1.126 168 R CA 1.499 57.411 56.100 -0.313 0.000 0.963 168 R CB -0.330 29.637 30.300 -0.554 0.000 0.858 168 R HN 0.255 nan 8.270 nan 0.000 0.435 169 I N -0.218 120.007 120.570 -0.575 0.000 2.315 169 I HA -0.286 3.882 4.170 -0.003 0.000 0.248 169 I C 2.288 178.407 176.117 0.003 0.000 1.117 169 I CA 1.120 62.102 61.300 -0.532 0.000 1.404 169 I CB -0.297 37.394 38.000 -0.514 0.000 1.071 169 I HN 0.149 nan 8.210 nan 0.000 0.419 170 Y N 2.096 122.364 120.300 -0.053 0.000 2.128 170 Y HA -0.333 4.215 4.550 -0.003 0.000 0.284 170 Y C 2.630 178.505 175.900 -0.040 0.000 1.154 170 Y CA 2.013 60.059 58.100 -0.091 0.000 1.149 170 Y CB -0.214 37.968 38.460 -0.464 0.000 0.976 170 Y HN -0.012 nan 8.280 nan 0.000 0.505 171 K N 0.100 120.498 120.400 -0.003 0.000 2.026 171 K HA -0.273 4.045 4.320 -0.003 0.000 0.208 171 K C 2.397 178.997 176.600 0.000 0.000 1.048 171 K CA 1.933 58.223 56.287 0.004 0.000 0.929 171 K CB -0.410 32.149 32.500 0.098 0.000 0.713 171 K HN 0.491 nan 8.250 nan 0.000 0.439 172 M N 0.318 119.975 119.600 0.095 0.000 2.108 172 M HA -0.180 4.298 4.480 -0.003 0.000 0.261 172 M C -0.247 176.105 176.300 0.087 0.000 1.066 172 M CA 1.616 57.016 55.300 0.167 0.000 1.107 172 M CB 0.152 32.961 32.600 0.348 0.000 1.356 172 M HN 0.075 nan 8.290 nan 0.000 0.406 173 N N -0.218 118.502 118.700 0.034 0.000 2.875 173 N HA 0.084 4.823 4.740 -0.003 0.000 0.253 173 N C -0.042 175.464 175.510 -0.007 0.000 1.296 173 N CA 0.391 53.448 53.050 0.012 0.000 0.816 173 N CB 0.878 39.412 38.487 0.078 0.000 1.504 173 N HN 0.203 nan 8.380 nan 0.000 0.582 174 S N 0.596 116.174 115.700 -0.204 0.000 2.507 174 S HA -0.023 4.446 4.470 -0.003 0.000 0.235 174 S C 0.876 175.543 174.600 0.112 0.000 0.988 174 S CA 0.801 58.835 58.200 -0.276 0.000 0.944 174 S CB -0.019 62.756 63.200 -0.708 0.000 0.762 174 S HN 0.321 nan 8.310 nan 0.000 0.526 175 S N 0.621 116.369 115.700 0.080 0.000 2.557 175 S HA 0.406 4.874 4.470 -0.003 0.000 0.223 175 S C 0.420 175.059 174.600 0.065 0.000 0.969 175 S CA -0.599 57.656 58.200 0.091 0.000 0.927 175 S CB -0.295 62.926 63.200 0.034 0.000 0.806 175 S HN 0.598 nan 8.310 nan 0.000 0.489 176 I N 2.400 123.020 120.570 0.083 0.000 2.813 176 I HA 0.010 4.178 4.170 -0.003 0.000 0.287 176 I C -0.008 176.057 176.117 -0.087 0.000 1.196 176 I CA 0.179 61.481 61.300 0.002 0.000 1.421 176 I CB 0.528 38.538 38.000 0.016 0.000 1.365 176 I HN 0.003 nan 8.210 nan 0.000 0.591 177 K N 7.272 127.620 120.400 -0.087 0.000 2.156 177 K HA 0.541 4.860 4.320 -0.003 0.000 0.271 177 K C -1.288 175.288 176.600 -0.040 0.000 0.995 177 K CA -0.491 55.761 56.287 -0.060 0.000 0.890 177 K CB 1.336 33.757 32.500 -0.133 0.000 1.073 177 K HN 0.471 nan 8.250 nan 0.000 0.454 178 L N 4.337 125.518 121.223 -0.070 0.000 2.362 178 L HA 0.494 4.832 4.340 -0.003 0.000 0.275 178 L C -0.798 176.073 176.870 0.001 0.000 0.998 178 L CA -0.854 53.887 54.840 -0.164 0.000 0.820 178 L CB 1.209 42.923 42.059 -0.575 0.000 1.270 178 L HN 0.384 nan 8.230 nan 0.000 0.415 179 L N 4.609 125.832 121.223 -0.001 0.000 2.322 179 L HA 0.604 4.942 4.340 -0.003 0.000 0.281 179 L C -0.658 176.164 176.870 -0.079 0.000 1.014 179 L CA -0.376 54.458 54.840 -0.010 0.000 0.815 179 L CB 2.084 44.163 42.059 0.034 0.000 1.247 179 L HN 0.485 nan 8.230 nan 0.000 0.421 180 I N 4.583 125.086 120.570 -0.112 0.000 2.447 180 I HA 0.436 4.605 4.170 -0.003 0.000 0.287 180 I C -0.704 175.284 176.117 -0.215 0.000 1.023 180 I CA -0.419 60.754 61.300 -0.213 0.000 1.083 180 I CB 2.495 40.380 38.000 -0.192 0.000 1.245 180 I HN 0.495 nan 8.210 nan 0.000 0.434 181 I N 8.205 128.624 120.570 -0.252 0.000 2.378 181 I HA 0.628 4.796 4.170 -0.003 0.000 0.291 181 I C -0.806 175.146 176.117 -0.276 0.000 0.992 181 I CA -0.565 60.620 61.300 -0.193 0.000 1.154 181 I CB 1.259 39.187 38.000 -0.120 0.000 1.315 181 I HN 0.430 nan 8.210 nan 0.000 0.448 182 V N 4.989 124.771 119.914 -0.219 0.000 3.040 182 V HA 0.758 4.877 4.120 -0.003 0.000 0.312 182 V C -0.840 175.261 176.094 0.010 0.000 1.115 182 V CA -0.758 61.359 62.300 -0.304 0.000 0.998 182 V CB 1.949 33.374 31.823 -0.662 0.000 1.042 182 V HN 0.936 nan 8.190 nan 0.000 0.433 183 R N 0.393 120.890 120.500 -0.006 0.000 2.869 183 R HA 0.576 4.914 4.340 -0.003 0.000 0.263 183 R C -0.521 175.590 176.300 -0.316 0.000 1.066 183 R CA -0.803 55.345 56.100 0.079 0.000 0.960 183 R CB 1.074 31.411 30.300 0.061 0.000 1.221 183 R HN 0.719 nan 8.270 nan 0.000 0.474 184 E N 1.542 121.474 120.200 -0.447 0.000 3.131 184 E HA -0.091 4.257 4.350 -0.003 0.000 0.258 184 E C -1.579 174.564 176.600 -0.762 0.000 0.901 184 E CA -0.507 55.323 56.400 -0.949 0.000 0.964 184 E CB 0.585 30.104 29.700 -0.302 0.000 0.903 184 E HN 0.305 nan 8.360 nan 0.000 0.537 185 P HA -0.172 nan 4.420 nan 0.000 0.215 185 P C 1.208 178.084 177.300 -0.707 0.000 1.163 185 P CA 1.842 64.251 63.100 -1.151 0.000 0.894 185 P CB 0.093 30.674 31.700 -1.865 0.000 0.791 186 T N -1.133 113.202 114.554 -0.366 0.000 2.708 186 T HA -0.136 4.212 4.350 -0.003 0.000 0.266 186 T C 1.784 176.445 174.700 -0.065 0.000 1.037 186 T CA 2.114 64.234 62.100 0.033 0.000 1.146 186 T CB -1.358 67.608 68.868 0.164 0.000 0.865 186 T HN 0.203 nan 8.240 nan 0.000 0.435 187 T N 1.563 116.054 114.554 -0.105 0.000 2.708 187 T HA -0.093 4.256 4.350 -0.003 0.000 0.266 187 T C 2.049 176.716 174.700 -0.055 0.000 1.037 187 T CA 0.962 63.031 62.100 -0.052 0.000 1.146 187 T CB -0.186 68.674 68.868 -0.015 0.000 0.865 187 T HN 0.256 nan 8.240 nan 0.000 0.435 188 R N 0.830 121.267 120.500 -0.106 0.000 2.096 188 R HA -0.044 4.295 4.340 -0.003 0.000 0.235 188 R C 2.557 178.825 176.300 -0.052 0.000 1.127 188 R CA 1.419 57.480 56.100 -0.065 0.000 0.968 188 R CB -0.439 29.814 30.300 -0.077 0.000 0.861 188 R HN 0.398 nan 8.270 nan 0.000 0.440 189 A N 0.957 123.742 122.820 -0.059 0.000 1.930 189 A HA -0.105 4.213 4.320 -0.003 0.000 0.217 189 A C 2.138 179.739 177.584 0.028 0.000 1.175 189 A CA 1.134 53.206 52.037 0.057 0.000 0.627 189 A CB -0.364 18.781 19.000 0.241 0.000 0.815 189 A HN 0.321 nan 8.150 nan 0.000 0.443 190 I N -0.897 119.528 120.570 -0.241 0.000 2.315 190 I HA -0.168 4.001 4.170 -0.003 0.000 0.248 190 I C 2.756 178.687 176.117 -0.310 0.000 1.117 190 I CA 1.336 62.345 61.300 -0.485 0.000 1.404 190 I CB -0.199 37.446 38.000 -0.591 0.000 1.071 190 I HN 0.390 nan 8.210 nan 0.000 0.419 191 S N 0.390 115.920 115.700 -0.283 0.000 2.383 191 S HA -0.231 4.237 4.470 -0.003 0.000 0.227 191 S C 1.909 176.470 174.600 -0.064 0.000 1.026 191 S CA 1.655 59.707 58.200 -0.247 0.000 0.981 191 S CB -0.263 62.960 63.200 0.039 0.000 0.818 191 S HN 0.428 nan 8.310 nan 0.000 0.472 192 D N -0.104 120.300 120.400 0.008 0.000 2.084 192 D HA -0.177 4.461 4.640 -0.003 0.000 0.194 192 D C 1.849 178.221 176.300 0.121 0.000 0.990 192 D CA 1.538 55.573 54.000 0.057 0.000 0.826 192 D CB -0.604 40.231 40.800 0.058 0.000 0.971 192 D HN 0.577 nan 8.370 nan 0.000 0.453 193 Y N 1.410 121.782 120.300 0.119 0.000 2.151 193 Y HA -0.243 4.306 4.550 -0.002 0.000 0.284 193 Y C 2.363 178.374 175.900 0.184 0.000 1.166 193 Y CA 2.617 60.889 58.100 0.286 0.000 1.163 193 Y CB -0.764 37.989 38.460 0.488 0.000 0.974 193 Y HN -0.056 nan 8.280 nan 0.000 0.511 194 T N 0.478 114.976 114.554 -0.093 0.000 2.720 194 T HA -0.292 4.057 4.350 -0.003 0.000 0.268 194 T C 1.779 176.388 174.700 -0.152 0.000 1.037 194 T CA 1.779 63.764 62.100 -0.190 0.000 1.144 194 T CB -0.338 68.448 68.868 -0.135 0.000 0.864 194 T HN 0.553 nan 8.240 nan 0.000 0.444 195 Q N 0.380 120.130 119.800 -0.084 0.000 2.079 195 Q HA -0.087 4.252 4.340 -0.003 0.000 0.200 195 Q C 2.324 178.266 176.000 -0.098 0.000 0.974 195 Q CA 1.138 56.905 55.803 -0.060 0.000 0.840 195 Q CB -0.145 28.581 28.738 -0.021 0.000 0.898 195 Q HN 0.354 nan 8.270 nan 0.000 0.430 196 V N 1.236 121.084 119.914 -0.109 0.000 2.407 196 V HA -0.250 3.868 4.120 -0.003 0.000 0.248 196 V C 2.293 178.205 176.094 -0.303 0.000 1.055 196 V CA 1.473 63.675 62.300 -0.163 0.000 1.049 196 V CB -0.659 31.120 31.823 -0.073 0.000 0.662 196 V HN 0.434 nan 8.190 nan 0.000 0.455 197 L N 1.529 122.559 121.223 -0.322 0.000 1.994 197 L HA -0.125 4.213 4.340 -0.003 0.000 0.208 197 L C 2.643 179.411 176.870 -0.169 0.000 1.071 197 L CA 2.827 57.504 54.840 -0.271 0.000 0.745 197 L CB -1.194 40.661 42.059 -0.340 0.000 0.892 197 L HN 0.427 nan 8.230 nan 0.000 0.431 198 E N -0.389 119.732 120.200 -0.131 0.000 2.160 198 E HA -0.125 4.224 4.350 -0.003 0.000 0.195 198 E C 2.158 178.710 176.600 -0.081 0.000 0.991 198 E CA 1.307 57.662 56.400 -0.075 0.000 0.810 198 E CB -1.745 27.926 29.700 -0.048 0.000 0.742 198 E HN 0.710 nan 8.360 nan 0.000 0.466 199 G N 0.317 109.051 108.800 -0.110 0.000 2.422 199 G HA2 -0.219 3.740 3.960 -0.003 0.000 0.218 199 G HA3 -0.219 3.740 3.960 -0.003 0.000 0.218 199 G C 1.875 176.706 174.900 -0.116 0.000 1.140 199 G CA 1.045 46.084 45.100 -0.101 0.000 0.775 199 G HN 0.501 nan 8.290 nan 0.000 0.545 200 K N 0.166 120.467 120.400 -0.165 0.000 2.137 200 K HA 0.049 4.368 4.320 -0.003 0.000 0.202 200 K C 2.356 178.905 176.600 -0.085 0.000 1.052 200 K CA 0.790 56.983 56.287 -0.156 0.000 0.961 200 K CB -0.010 32.335 32.500 -0.259 0.000 0.741 200 K HN 0.330 nan 8.250 nan 0.000 0.452 201 E N 0.538 120.699 120.200 -0.065 0.000 2.150 201 E HA -0.198 4.151 4.350 -0.003 0.000 0.193 201 E C 2.431 179.016 176.600 -0.024 0.000 0.985 201 E CA 1.156 57.540 56.400 -0.027 0.000 0.814 201 E CB -0.131 29.563 29.700 -0.011 0.000 0.752 201 E HN 0.280 nan 8.360 nan 0.000 0.466 202 R N 1.375 121.855 120.500 -0.034 0.000 2.091 202 R HA -0.107 4.232 4.340 -0.003 0.000 0.238 202 R C 2.226 178.511 176.300 -0.024 0.000 1.136 202 R CA 2.153 58.238 56.100 -0.025 0.000 0.959 202 R CB -1.697 28.585 30.300 -0.029 0.000 0.856 202 R HN 0.257 nan 8.270 nan 0.000 0.437 203 K N 1.366 121.745 120.400 -0.034 0.000 2.476 203 K HA 0.127 4.446 4.320 -0.003 0.000 0.196 203 K C 0.567 177.152 176.600 -0.024 0.000 1.025 203 K CA 0.175 56.444 56.287 -0.030 0.000 1.138 203 K CB -0.857 31.619 32.500 -0.039 0.000 0.860 203 K HN 0.683 nan 8.250 nan 0.000 0.515 204 N N -0.170 118.518 118.700 -0.020 0.000 2.671 204 N HA -0.154 4.584 4.740 -0.003 0.000 0.261 204 N C -0.143 175.359 175.510 -0.013 0.000 1.053 204 N CA 1.390 54.433 53.050 -0.011 0.000 0.732 204 N CB -1.652 36.832 38.487 -0.005 0.000 0.887 204 N HN 0.912 nan 8.380 nan 0.000 0.546 205 K N -0.696 119.692 120.400 -0.020 0.000 2.349 205 K HA 0.813 5.132 4.320 -0.003 0.000 0.243 205 K C 0.553 177.152 176.600 -0.000 0.000 1.058 205 K CA 0.009 56.283 56.287 -0.021 0.000 0.871 205 K CB 0.722 33.193 32.500 -0.048 0.000 1.337 205 K HN 0.265 nan 8.250 nan 0.000 0.469 206 T N -2.007 112.552 114.554 0.007 0.000 2.943 206 T HA 0.753 5.102 4.350 -0.003 0.000 0.284 206 T C -0.817 173.947 174.700 0.106 0.000 1.015 206 T CA -0.606 61.520 62.100 0.044 0.000 1.042 206 T CB 0.867 69.746 68.868 0.019 0.000 1.055 206 T HN 0.758 nan 8.240 nan 0.000 0.500 207 Y N -0.268 119.988 120.300 -0.074 0.000 2.677 207 Y HA 0.500 5.048 4.550 -0.002 0.000 0.334 207 Y C -1.961 173.969 175.900 0.050 0.000 1.196 207 Y CA -2.224 55.821 58.100 -0.092 0.000 1.059 207 Y CB 1.111 39.566 38.460 -0.009 0.000 1.315 207 Y HN 0.740 nan 8.280 nan 0.000 0.455 208 Y N 1.800 121.919 120.300 -0.303 0.000 2.458 208 Y HA 0.475 5.024 4.550 -0.002 0.000 0.322 208 Y C 0.381 176.187 175.900 -0.156 0.000 1.259 208 Y CA -1.510 56.456 58.100 -0.224 0.000 1.302 208 Y CB 0.729 39.014 38.460 -0.290 0.000 1.314 208 Y HN 0.334 nan 8.280 nan 0.000 0.509 209 K N 0.698 121.145 120.400 0.079 0.000 2.276 209 K HA -0.014 4.305 4.320 -0.003 0.000 0.259 209 K C 0.821 177.279 176.600 -0.235 0.000 1.001 209 K CA -0.147 56.150 56.287 0.015 0.000 0.927 209 K CB 0.336 32.825 32.500 -0.019 0.000 0.969 209 K HN 0.595 nan 8.250 nan 0.000 0.490 210 F N 2.335 121.887 119.950 -0.664 0.000 2.091 210 F HA -0.258 4.267 4.527 -0.003 0.000 0.299 210 F C 1.672 177.209 175.800 -0.438 0.000 1.103 210 F CA 1.961 59.411 58.000 -0.917 0.000 1.228 210 F CB -0.026 38.468 39.000 -0.844 0.000 0.984 210 F HN 0.643 nan 8.300 nan 0.000 0.477 211 E N 0.432 120.468 120.200 -0.274 0.000 2.070 211 E HA -0.248 4.100 4.350 -0.003 0.000 0.197 211 E C 2.063 178.449 176.600 -0.356 0.000 1.004 211 E CA 2.013 58.248 56.400 -0.275 0.000 0.805 211 E CB -0.323 29.305 29.700 -0.120 0.000 0.744 211 E HN 0.413 nan 8.360 nan 0.000 0.451 212 K N 0.034 120.237 120.400 -0.329 0.000 2.209 212 K HA -0.083 4.235 4.320 -0.003 0.000 0.204 212 K C 1.918 178.290 176.600 -0.380 0.000 1.048 212 K CA 0.876 56.963 56.287 -0.333 0.000 0.940 212 K CB -0.023 32.255 32.500 -0.369 0.000 0.729 212 K HN 0.152 nan 8.250 nan 0.000 0.451 213 L N -0.674 120.221 121.223 -0.546 0.000 2.253 213 L HA 0.074 4.412 4.340 -0.003 0.000 0.205 213 L C 2.281 178.648 176.870 -0.837 0.000 1.078 213 L CA 0.422 54.798 54.840 -0.774 0.000 0.805 213 L CB -0.164 41.218 42.059 -1.129 0.000 0.963 213 L HN 0.072 nan 8.230 nan 0.000 0.459 214 A N -0.428 121.912 122.820 -0.800 0.000 2.132 214 A HA 0.187 4.505 4.320 -0.003 0.000 0.213 214 A C 0.922 178.287 177.584 -0.364 0.000 1.154 214 A CA 0.481 52.198 52.037 -0.534 0.000 0.753 214 A CB 0.118 18.610 19.000 -0.846 0.000 0.826 214 A HN 0.154 nan 8.150 nan 0.000 0.469 215 I N 0.394 120.757 120.570 -0.345 0.000 2.465 215 I HA 0.225 4.394 4.170 -0.003 0.000 0.291 215 I C -1.084 174.905 176.117 -0.213 0.000 1.014 215 I CA -0.960 60.191 61.300 -0.249 0.000 1.093 215 I CB 1.318 39.195 38.000 -0.204 0.000 1.267 215 I HN 0.097 nan 8.210 nan 0.000 0.431 216 D N 8.120 128.414 120.400 -0.177 0.000 2.401 216 D HA 0.156 4.794 4.640 -0.003 0.000 0.254 216 D C -1.644 174.580 176.300 -0.127 0.000 1.192 216 D CA -0.973 52.942 54.000 -0.141 0.000 0.885 216 D CB 1.438 42.168 40.800 -0.116 0.000 1.147 216 D HN 0.229 nan 8.370 nan 0.000 0.478 217 P HA -0.143 nan 4.420 nan 0.000 0.215 217 P C 1.126 178.373 177.300 -0.088 0.000 1.153 217 P CA 1.739 64.771 63.100 -0.114 0.000 0.853 217 P CB -0.071 31.558 31.700 -0.118 0.000 0.788 218 N N -0.581 118.073 118.700 -0.077 0.000 2.047 218 N HA -0.169 4.569 4.740 -0.003 0.000 0.193 218 N C 1.885 177.360 175.510 -0.057 0.000 1.055 218 N CA 2.657 55.671 53.050 -0.060 0.000 0.847 218 N CB -2.122 36.334 38.487 -0.052 0.000 1.038 218 N HN 0.328 nan 8.380 nan 0.000 0.427 219 T N -4.239 110.279 114.554 -0.059 0.000 2.962 219 T HA 0.043 4.391 4.350 -0.003 0.000 0.270 219 T C 1.341 176.005 174.700 -0.059 0.000 1.088 219 T CA 1.255 63.323 62.100 -0.053 0.000 1.127 219 T CB -1.145 67.692 68.868 -0.052 0.000 0.883 219 T HN 0.958 nan 8.240 nan 0.000 0.493 220 C N 1.665 120.921 119.300 -0.075 0.000 4.456 220 C HA -0.086 4.372 4.460 -0.003 0.000 0.288 220 C C 0.339 175.278 174.990 -0.085 0.000 1.374 220 C CA 0.290 59.260 59.018 -0.079 0.000 1.956 220 C CB -2.228 25.476 27.740 -0.061 0.000 1.255 220 C HN 0.685 nan 8.230 nan 0.000 0.788 221 E N -0.495 119.645 120.200 -0.099 0.000 2.259 221 E HA 0.595 4.944 4.350 -0.003 0.000 0.257 221 E C 0.152 176.639 176.600 -0.189 0.000 0.998 221 E CA -0.550 55.780 56.400 -0.117 0.000 0.866 221 E CB 0.911 30.557 29.700 -0.090 0.000 1.220 221 E HN 0.156 nan 8.360 nan 0.000 0.415 222 V N 2.543 122.287 119.914 -0.283 0.000 2.585 222 V HA -0.049 4.069 4.120 -0.003 0.000 0.296 222 V C 0.699 176.554 176.094 -0.398 0.000 1.035 222 V CA -0.167 61.860 62.300 -0.455 0.000 1.084 222 V CB 0.151 31.410 31.823 -0.940 0.000 0.953 222 V HN 0.464 nan 8.190 nan 0.000 0.483 223 N N 3.821 122.334 118.700 -0.312 0.000 2.482 223 N HA 0.070 4.809 4.740 -0.003 0.000 0.242 223 N C 1.012 176.420 175.510 -0.170 0.000 1.100 223 N CA 0.060 52.990 53.050 -0.201 0.000 0.946 223 N CB 1.100 39.489 38.487 -0.162 0.000 1.227 223 N HN 0.711 nan 8.380 nan 0.000 0.508 224 T N 2.543 116.993 114.554 -0.173 0.000 3.051 224 T HA -0.028 4.321 4.350 -0.003 0.000 0.269 224 T C 1.338 176.036 174.700 -0.004 0.000 1.127 224 T CA 0.951 62.991 62.100 -0.101 0.000 1.107 224 T CB 0.227 69.071 68.868 -0.040 0.000 0.898 224 T HN 0.512 nan 8.240 nan 0.000 0.517 225 K N 0.181 120.590 120.400 0.014 0.000 2.365 225 K HA 0.060 4.379 4.320 -0.003 0.000 0.197 225 K C 0.313 176.991 176.600 0.129 0.000 1.042 225 K CA 0.017 56.336 56.287 0.055 0.000 0.987 225 K CB 0.062 32.584 32.500 0.036 0.000 0.779 225 K HN 0.288 nan 8.250 nan 0.000 0.484 226 Y N 2.612 122.891 120.300 -0.034 0.000 2.537 226 Y HA 0.017 4.566 4.550 -0.002 0.000 0.339 226 Y C 1.316 177.244 175.900 0.047 0.000 1.066 226 Y CA -0.513 57.583 58.100 -0.007 0.000 1.357 226 Y CB 0.278 38.696 38.460 -0.071 0.000 1.175 226 Y HN 0.002 nan 8.280 nan 0.000 0.525 227 K N 4.988 125.374 120.400 -0.024 0.000 2.074 227 K HA -0.160 4.159 4.320 -0.003 0.000 0.209 227 K C 2.175 178.630 176.600 -0.242 0.000 1.048 227 K CA 1.806 58.040 56.287 -0.088 0.000 0.926 227 K CB -1.332 31.170 32.500 0.003 0.000 0.713 227 K HN 0.885 nan 8.250 nan 0.000 0.444 228 A N 0.348 122.768 122.820 -0.666 0.000 1.978 228 A HA 0.015 4.333 4.320 -0.003 0.000 0.220 228 A C 2.591 180.064 177.584 -0.184 0.000 1.170 228 A CA 1.872 53.643 52.037 -0.443 0.000 0.636 228 A CB -0.387 18.267 19.000 -0.576 0.000 0.810 228 A HN 0.346 nan 8.150 nan 0.000 0.448 229 V N -0.416 119.376 119.914 -0.203 0.000 2.346 229 V HA -0.151 3.967 4.120 -0.003 0.000 0.244 229 V C 2.596 178.797 176.094 0.179 0.000 1.037 229 V CA 1.913 64.287 62.300 0.124 0.000 1.029 229 V CB -0.684 31.174 31.823 0.057 0.000 0.663 229 V HN 0.685 nan 8.190 nan 0.000 0.454 230 R N 0.057 120.607 120.500 0.084 0.000 2.105 230 R HA -0.177 4.161 4.340 -0.003 0.000 0.239 230 R C 2.213 178.658 176.300 0.240 0.000 1.135 230 R CA 2.131 58.309 56.100 0.130 0.000 0.967 230 R CB -0.460 29.907 30.300 0.111 0.000 0.861 230 R HN 0.501 nan 8.270 nan 0.000 0.442 231 T N -0.034 114.629 114.554 0.180 0.000 2.833 231 T HA -0.054 4.294 4.350 -0.003 0.000 0.269 231 T C 1.686 176.496 174.700 0.183 0.000 1.054 231 T CA 1.544 63.770 62.100 0.211 0.000 1.135 231 T CB -0.055 68.872 68.868 0.099 0.000 0.869 231 T HN 0.221 nan 8.240 nan 0.000 0.466 232 S N 0.641 116.311 115.700 -0.050 0.000 2.561 232 S HA 0.225 4.694 4.470 -0.003 0.000 0.225 232 S C 0.866 174.974 174.600 -0.821 0.000 0.977 232 S CA 0.167 58.000 58.200 -0.611 0.000 0.926 232 S CB -0.271 62.511 63.200 -0.696 0.000 0.769 232 S HN 0.477 nan 8.310 nan 0.000 0.533 233 I N 2.406 122.851 120.570 -0.209 0.000 2.204 233 I HA 0.096 4.264 4.170 -0.003 0.000 0.291 233 I C 0.607 176.670 176.117 -0.089 0.000 1.153 233 I CA -0.138 61.019 61.300 -0.240 0.000 1.546 233 I CB -0.427 37.358 38.000 -0.357 0.000 1.490 233 I HN 0.294 nan 8.210 nan 0.000 0.697 234 Y N 1.626 121.934 120.300 0.012 0.000 2.139 234 Y HA -0.340 4.209 4.550 -0.002 0.000 0.282 234 Y C 2.844 178.900 175.900 0.261 0.000 1.179 234 Y CA 1.308 59.489 58.100 0.135 0.000 1.161 234 Y CB -0.423 37.778 38.460 -0.432 0.000 0.970 234 Y HN 0.411 nan 8.280 nan 0.000 0.511 235 T N -0.071 114.707 114.554 0.373 0.000 2.720 235 T HA -0.251 4.097 4.350 -0.003 0.000 0.268 235 T C 2.282 177.071 174.700 0.150 0.000 1.037 235 T CA 2.255 64.573 62.100 0.362 0.000 1.144 235 T CB -0.354 68.719 68.868 0.342 0.000 0.864 235 T HN 0.510 nan 8.240 nan 0.000 0.444 236 K N 1.075 121.447 120.400 -0.048 0.000 2.063 236 K HA -0.188 4.131 4.320 -0.003 0.000 0.208 236 K C 2.015 178.473 176.600 -0.237 0.000 1.048 236 K CA 2.081 58.241 56.287 -0.212 0.000 0.928 236 K CB -1.355 30.884 32.500 -0.436 0.000 0.713 236 K HN 0.668 nan 8.250 nan 0.000 0.442 237 H N -0.585 118.480 119.070 -0.008 0.000 2.333 237 H HA 0.013 4.567 4.556 -0.003 0.000 0.302 237 H C 2.237 177.589 175.328 0.040 0.000 1.075 237 H CA 1.361 57.319 56.048 -0.149 0.000 1.348 237 H CB -0.432 28.896 29.762 -0.723 0.000 1.393 237 H HN 0.275 nan 8.280 nan 0.000 0.509 238 L N 1.955 123.309 121.223 0.218 0.000 2.081 238 L HA -0.167 4.171 4.340 -0.003 0.000 0.212 238 L C 2.124 179.114 176.870 0.200 0.000 1.080 238 L CA 1.594 56.575 54.840 0.235 0.000 0.754 238 L CB -0.450 41.743 42.059 0.224 0.000 0.893 238 L HN 0.093 nan 8.230 nan 0.000 0.433 239 E N -0.063 120.223 120.200 0.143 0.000 2.097 239 E HA -0.252 4.097 4.350 -0.003 0.000 0.196 239 E C 2.266 178.941 176.600 0.125 0.000 1.000 239 E CA 1.471 57.932 56.400 0.101 0.000 0.804 239 E CB -0.336 29.399 29.700 0.058 0.000 0.740 239 E HN 0.606 nan 8.360 nan 0.000 0.454 240 R N -0.317 120.269 120.500 0.144 0.000 2.073 240 R HA -0.146 4.193 4.340 -0.003 0.000 0.234 240 R C 2.320 178.718 176.300 0.163 0.000 1.134 240 R CA 1.506 57.664 56.100 0.098 0.000 0.952 240 R CB -0.478 29.846 30.300 0.039 0.000 0.850 240 R HN 0.247 nan 8.270 nan 0.000 0.433 241 W N 1.176 122.611 121.300 0.225 0.000 2.374 241 W HA -0.031 4.627 4.660 -0.003 0.000 0.288 241 W C 1.869 178.704 176.519 0.526 0.000 1.218 241 W CA 0.634 58.253 57.345 0.457 0.000 1.245 241 W CB -0.298 29.501 29.460 0.565 0.000 1.126 241 W HN 0.020 nan 8.180 nan 0.000 0.545 242 L N 0.288 121.790 121.223 0.466 0.000 2.465 242 L HA -0.126 4.212 4.340 -0.003 0.000 0.224 242 L C 1.987 178.956 176.870 0.164 0.000 1.145 242 L CA 1.001 56.040 54.840 0.331 0.000 0.834 242 L CB -0.546 41.602 42.059 0.149 0.000 0.944 242 L HN -0.023 nan 8.230 nan 0.000 0.451 243 K N -1.010 119.425 120.400 0.058 0.000 2.365 243 K HA -0.117 4.201 4.320 -0.003 0.000 0.199 243 K C 1.198 177.456 176.600 -0.570 0.000 1.045 243 K CA 1.169 57.314 56.287 -0.237 0.000 0.962 243 K CB 0.122 32.444 32.500 -0.298 0.000 0.759 243 K HN 0.269 nan 8.250 nan 0.000 0.469 244 Y N -1.677 118.525 120.300 -0.163 0.000 2.589 244 Y HA 0.224 4.772 4.550 -0.003 0.000 0.271 244 Y C 0.187 175.766 175.900 -0.535 0.000 1.107 244 Y CA -0.391 57.371 58.100 -0.563 0.000 1.273 244 Y CB 0.779 38.770 38.460 -0.780 0.000 1.266 244 Y HN -0.203 nan 8.280 nan 0.000 0.504 245 F N 0.785 120.962 119.950 0.379 0.000 2.532 245 F HA 0.544 5.070 4.527 -0.003 0.000 0.321 245 F C -2.491 173.559 175.800 0.417 0.000 1.089 245 F CA -3.197 55.036 58.000 0.388 0.000 0.926 245 F CB 1.055 40.239 39.000 0.306 0.000 1.168 245 F HN -0.289 nan 8.300 nan 0.000 0.459 246 P HA 0.110 nan 4.420 nan 0.000 0.272 246 P C 0.874 178.475 177.300 0.502 0.000 1.223 246 P CA -0.213 63.107 63.100 0.367 0.000 0.784 246 P CB 0.881 32.738 31.700 0.262 0.000 0.923 247 I N 2.080 122.875 120.570 0.375 0.000 2.423 247 I HA -0.255 3.913 4.170 -0.003 0.000 0.254 247 I C 1.452 177.817 176.117 0.414 0.000 1.151 247 I CA 1.800 63.325 61.300 0.376 0.000 1.421 247 I CB -0.609 37.472 38.000 0.135 0.000 1.079 247 I HN 0.297 nan 8.210 nan 0.000 0.431 248 E N 0.260 120.648 120.200 0.313 0.000 2.209 248 E HA -0.237 4.111 4.350 -0.003 0.000 0.196 248 E C 1.944 178.764 176.600 0.367 0.000 0.993 248 E CA 1.095 57.667 56.400 0.286 0.000 0.819 248 E CB -0.318 29.506 29.700 0.207 0.000 0.745 248 E HN 0.644 nan 8.360 nan 0.000 0.477 249 Q N -0.893 119.112 119.800 0.343 0.000 2.403 249 Q HA 0.115 4.453 4.340 -0.003 0.000 0.203 249 Q C -0.443 175.681 176.000 0.207 0.000 0.932 249 Q CA -0.002 55.938 55.803 0.229 0.000 0.945 249 Q CB 0.273 29.051 28.738 0.067 0.000 1.045 249 Q HN 0.207 nan 8.270 nan 0.000 0.511 250 F N -0.683 119.416 119.950 0.248 0.000 2.470 250 F HA 0.386 4.911 4.527 -0.003 0.000 0.329 250 F C 0.020 175.652 175.800 -0.279 0.000 1.072 250 F CA -1.086 56.934 58.000 0.033 0.000 0.989 250 F CB 1.321 40.314 39.000 -0.011 0.000 1.193 250 F HN -0.078 nan 8.300 nan 0.000 0.481 251 H N 0.700 119.502 119.070 -0.445 0.000 2.782 251 H HA 0.616 5.170 4.556 -0.003 0.000 0.347 251 H C -1.772 173.356 175.328 -0.332 0.000 1.038 251 H CA -0.672 54.939 56.048 -0.728 0.000 1.255 251 H CB 1.453 30.266 29.762 -1.582 0.000 1.623 251 H HN 0.367 nan 8.280 nan 0.000 0.525 252 V N 6.323 125.751 119.914 -0.809 0.000 2.383 252 V HA 0.269 4.387 4.120 -0.003 0.000 0.275 252 V C -0.172 175.592 176.094 -0.551 0.000 1.036 252 V CA -0.706 61.306 62.300 -0.481 0.000 0.889 252 V CB 1.253 32.914 31.823 -0.270 0.000 0.985 252 V HN 0.591 nan 8.190 nan 0.000 0.459 253 V N 3.946 123.698 119.914 -0.270 0.000 2.439 253 V HA 0.264 4.382 4.120 -0.003 0.000 0.282 253 V C 0.230 176.284 176.094 -0.067 0.000 1.039 253 V CA -0.549 61.675 62.300 -0.127 0.000 0.913 253 V CB 1.749 33.550 31.823 -0.036 0.000 0.983 253 V HN 0.877 nan 8.190 nan 0.000 0.460 254 D N 3.960 124.337 120.400 -0.039 0.000 2.359 254 D HA 0.155 4.794 4.640 -0.003 0.000 0.250 254 D C 1.221 177.546 176.300 0.041 0.000 1.264 254 D CA 0.396 54.403 54.000 0.012 0.000 0.911 254 D CB 1.573 42.361 40.800 -0.020 0.000 1.056 254 D HN 0.649 nan 8.370 nan 0.000 0.499 255 G N 3.533 112.375 108.800 0.070 0.000 2.443 255 G HA2 -0.224 3.735 3.960 -0.003 0.000 0.219 255 G HA3 -0.224 3.735 3.960 -0.003 0.000 0.219 255 G C 1.157 176.114 174.900 0.095 0.000 1.131 255 G CA 0.179 45.317 45.100 0.063 0.000 0.775 255 G HN 0.450 nan 8.290 nan 0.000 0.547 256 D N 0.446 120.929 120.400 0.138 0.000 2.123 256 D HA -0.034 4.604 4.640 -0.003 0.000 0.200 256 D C 2.577 178.928 176.300 0.086 0.000 0.976 256 D CA 0.471 54.550 54.000 0.133 0.000 0.831 256 D CB -0.058 40.859 40.800 0.195 0.000 0.974 256 D HN 0.082 nan 8.370 nan 0.000 0.469 257 R N 0.374 120.910 120.500 0.061 0.000 2.148 257 R HA 0.000 4.339 4.340 -0.003 0.000 0.223 257 R C 2.223 178.531 176.300 0.013 0.000 1.088 257 R CA 0.056 56.170 56.100 0.023 0.000 0.985 257 R CB -0.797 29.500 30.300 -0.004 0.000 0.880 257 R HN 0.211 nan 8.270 nan 0.000 0.451 258 L N 0.829 122.067 121.223 0.025 0.000 2.191 258 L HA -0.046 4.292 4.340 -0.003 0.000 0.212 258 L C 1.948 178.849 176.870 0.052 0.000 1.103 258 L CA 1.376 56.222 54.840 0.011 0.000 0.769 258 L CB -0.121 41.952 42.059 0.023 0.000 0.908 258 L HN 0.038 nan 8.230 nan 0.000 0.438 259 I N -1.514 119.121 120.570 0.109 0.000 2.400 259 I HA -0.189 3.979 4.170 -0.003 0.000 0.248 259 I C 2.306 178.555 176.117 0.221 0.000 1.109 259 I CA 1.413 62.833 61.300 0.200 0.000 1.425 259 I CB -0.461 37.645 38.000 0.176 0.000 1.094 259 I HN 0.400 nan 8.210 nan 0.000 0.425 260 T N -2.264 112.359 114.554 0.115 0.000 2.939 260 T HA -0.030 4.318 4.350 -0.003 0.000 0.254 260 T C 0.845 175.608 174.700 0.104 0.000 1.041 260 T CA 0.575 62.732 62.100 0.096 0.000 1.142 260 T CB 0.079 68.956 68.868 0.015 0.000 0.874 260 T HN 0.057 nan 8.240 nan 0.000 0.452 261 E N 1.472 121.661 120.200 -0.018 0.000 2.908 261 E HA 0.390 4.738 4.350 -0.003 0.000 0.291 261 E C -2.446 174.052 176.600 -0.170 0.000 1.154 261 E CA -2.172 54.162 56.400 -0.111 0.000 0.784 261 E CB 1.617 31.285 29.700 -0.054 0.000 1.500 261 E HN 0.072 nan 8.360 nan 0.000 0.382 262 P HA -0.146 nan 4.420 nan 0.000 0.213 262 P C 1.398 178.604 177.300 -0.157 0.000 1.170 262 P CA 0.348 63.301 63.100 -0.245 0.000 0.893 262 P CB 0.225 31.695 31.700 -0.382 0.000 0.784 263 L N 0.140 121.260 121.223 -0.171 0.000 2.030 263 L HA -0.185 4.153 4.340 -0.003 0.000 0.222 263 L C -0.753 176.088 176.870 -0.049 0.000 1.082 263 L CA 2.983 57.768 54.840 -0.091 0.000 0.785 263 L CB -2.300 39.715 42.059 -0.073 0.000 0.895 263 L HN 0.044 nan 8.230 nan 0.000 0.439 264 P HA -0.154 nan 4.420 nan 0.000 0.215 264 P C 1.434 178.730 177.300 -0.007 0.000 1.153 264 P CA 1.405 64.492 63.100 -0.023 0.000 0.853 264 P CB -0.064 31.620 31.700 -0.027 0.000 0.788 265 E N -0.555 119.638 120.200 -0.012 0.000 2.072 265 E HA -0.093 4.256 4.350 -0.003 0.000 0.191 265 E C 2.094 178.712 176.600 0.029 0.000 0.985 265 E CA 0.984 57.395 56.400 0.018 0.000 0.801 265 E CB -0.797 28.906 29.700 0.005 0.000 0.750 265 E HN 0.318 nan 8.360 nan 0.000 0.452 266 L N 0.634 121.859 121.223 0.003 0.000 2.141 266 L HA -0.170 4.168 4.340 -0.003 0.000 0.209 266 L C 2.515 179.395 176.870 0.017 0.000 1.094 266 L CA 0.955 55.802 54.840 0.011 0.000 0.763 266 L CB -0.349 41.710 42.059 0.001 0.000 0.908 266 L HN 0.107 nan 8.230 nan 0.000 0.437 267 Q N -0.124 119.683 119.800 0.012 0.000 2.167 267 Q HA -0.130 4.208 4.340 -0.003 0.000 0.202 267 Q C 2.360 178.363 176.000 0.004 0.000 0.970 267 Q CA 1.061 56.874 55.803 0.016 0.000 0.855 267 Q CB 0.004 28.750 28.738 0.013 0.000 0.911 267 Q HN 0.536 nan 8.270 nan 0.000 0.438 268 L N -0.268 120.954 121.223 -0.001 0.000 2.056 268 L HA -0.145 4.194 4.340 -0.003 0.000 0.207 268 L C 2.265 179.026 176.870 -0.181 0.000 1.078 268 L CA 0.662 55.479 54.840 -0.037 0.000 0.749 268 L CB -0.385 41.709 42.059 0.059 0.000 0.901 268 L HN 0.094 nan 8.230 nan 0.000 0.433 269 V N -0.097 119.722 119.914 -0.158 0.000 2.407 269 V HA -0.263 3.856 4.120 -0.003 0.000 0.248 269 V C 2.335 178.403 176.094 -0.042 0.000 1.055 269 V CA 1.660 63.862 62.300 -0.164 0.000 1.049 269 V CB -0.521 31.287 31.823 -0.026 0.000 0.662 269 V HN 0.461 nan 8.190 nan 0.000 0.455 270 E N 0.082 120.271 120.200 -0.019 0.000 2.077 270 E HA -0.246 4.102 4.350 -0.003 0.000 0.193 270 E C 2.313 178.902 176.600 -0.018 0.000 0.989 270 E CA 1.332 57.728 56.400 -0.006 0.000 0.800 270 E CB -0.148 29.588 29.700 0.060 0.000 0.746 270 E HN 0.574 nan 8.360 nan 0.000 0.452 271 K N 0.046 120.441 120.400 -0.007 0.000 2.097 271 K HA -0.116 4.202 4.320 -0.003 0.000 0.205 271 K C 1.954 178.556 176.600 0.004 0.000 1.050 271 K CA 0.841 57.127 56.287 -0.001 0.000 0.938 271 K CB -0.186 32.322 32.500 0.013 0.000 0.718 271 K HN 0.056 nan 8.250 nan 0.000 0.442 272 F N 1.580 121.424 119.950 -0.177 0.000 2.171 272 F HA -0.114 4.412 4.527 -0.003 0.000 0.300 272 F C 1.337 177.068 175.800 -0.114 0.000 1.090 272 F CA 1.307 59.202 58.000 -0.175 0.000 1.293 272 F CB -0.007 38.781 39.000 -0.353 0.000 1.013 272 F HN -0.110 nan 8.300 nan 0.000 0.486 273 L N 0.316 121.428 121.223 -0.186 0.000 2.612 273 L HA 0.092 4.430 4.340 -0.003 0.000 0.230 273 L C 0.148 176.902 176.870 -0.195 0.000 1.140 273 L CA 0.391 55.079 54.840 -0.253 0.000 0.896 273 L CB -1.186 40.785 42.059 -0.147 0.000 1.065 273 L HN 0.237 nan 8.230 nan 0.000 0.447 274 N N 0.070 118.680 118.700 -0.151 0.000 2.735 274 N HA -0.183 4.555 4.740 -0.003 0.000 0.248 274 N C -0.524 174.942 175.510 -0.073 0.000 1.083 274 N CA 0.107 53.099 53.050 -0.098 0.000 0.703 274 N CB -1.159 37.264 38.487 -0.105 0.000 1.005 274 N HN 0.277 nan 8.380 nan 0.000 0.550 275 L N 0.689 121.866 121.223 -0.076 0.000 2.325 275 L HA 0.581 4.919 4.340 -0.003 0.000 0.278 275 L C -1.705 175.204 176.870 0.066 0.000 1.023 275 L CA -1.861 52.944 54.840 -0.058 0.000 0.811 275 L CB 1.053 42.946 42.059 -0.277 0.000 1.249 275 L HN -0.129 nan 8.230 nan 0.000 0.431 276 P HA 0.158 nan 4.420 nan 0.000 0.274 276 P C -2.663 174.749 177.300 0.187 0.000 1.231 276 P CA -1.542 61.635 63.100 0.128 0.000 0.790 276 P CB 0.038 31.796 31.700 0.097 0.000 0.951 277 P HA 0.114 nan 4.420 nan 0.000 0.266 277 P C 0.176 177.479 177.300 0.005 0.000 1.215 277 P CA 0.166 63.309 63.100 0.071 0.000 0.763 277 P CB 0.714 32.438 31.700 0.041 0.000 0.806 278 R N 2.134 122.598 120.500 -0.060 0.000 2.676 278 R HA 0.319 4.657 4.340 -0.003 0.000 0.241 278 R C 0.739 176.977 176.300 -0.103 0.000 0.964 278 R CA -0.095 55.898 56.100 -0.178 0.000 1.054 278 R CB 0.100 30.088 30.300 -0.521 0.000 1.603 278 R HN 0.451 nan 8.270 nan 0.000 0.577 279 I N 2.891 123.436 120.570 -0.042 0.000 2.471 279 I HA 0.053 4.221 4.170 -0.003 0.000 0.286 279 I C 0.711 176.837 176.117 0.015 0.000 1.079 279 I CA 0.152 61.453 61.300 0.002 0.000 1.398 279 I CB 0.999 39.020 38.000 0.035 0.000 1.403 279 I HN 0.046 nan 8.210 nan 0.000 0.530 280 S N 4.189 119.908 115.700 0.032 0.000 2.715 280 S HA 0.340 4.808 4.470 -0.003 0.000 0.307 280 S C 0.409 175.040 174.600 0.051 0.000 1.119 280 S CA -0.881 57.352 58.200 0.056 0.000 0.937 280 S CB 1.740 65.004 63.200 0.107 0.000 1.150 280 S HN 0.637 nan 8.310 nan 0.000 0.521 281 Q N -0.473 119.369 119.800 0.070 0.000 2.291 281 Q HA -0.142 4.197 4.340 -0.003 0.000 0.206 281 Q C 1.472 177.543 176.000 0.120 0.000 0.976 281 Q CA 1.514 57.361 55.803 0.072 0.000 0.875 281 Q CB -0.556 28.229 28.738 0.079 0.000 0.927 281 Q HN 0.847 nan 8.270 nan 0.000 0.450 282 Y N 1.946 122.269 120.300 0.039 0.000 2.293 282 Y HA -0.143 4.405 4.550 -0.003 0.000 0.291 282 Y C 1.086 177.018 175.900 0.055 0.000 1.137 282 Y CA 1.492 59.620 58.100 0.046 0.000 1.202 282 Y CB -0.360 38.117 38.460 0.028 0.000 0.990 282 Y HN 0.090 nan 8.280 nan 0.000 0.537 283 N N -0.017 118.496 118.700 -0.312 0.000 2.459 283 N HA 0.036 4.774 4.740 -0.003 0.000 0.181 283 N C -0.655 174.718 175.510 -0.227 0.000 1.046 283 N CA 0.452 53.262 53.050 -0.400 0.000 0.904 283 N CB 0.070 38.434 38.487 -0.204 0.000 0.964 283 N HN 0.219 nan 8.380 nan 0.000 0.444 284 L N 0.799 121.978 121.223 -0.074 0.000 2.362 284 L HA 0.460 4.798 4.340 -0.003 0.000 0.275 284 L C -1.272 175.748 176.870 0.250 0.000 0.998 284 L CA -1.308 53.552 54.840 0.033 0.000 0.820 284 L CB 1.110 43.138 42.059 -0.051 0.000 1.270 284 L HN 0.071 nan 8.230 nan 0.000 0.415 285 Y N 1.293 121.716 120.300 0.205 0.000 2.492 285 Y HA 0.601 5.149 4.550 -0.003 0.000 0.346 285 Y C -1.288 174.703 175.900 0.153 0.000 0.997 285 Y CA -1.500 56.715 58.100 0.192 0.000 1.025 285 Y CB 1.250 39.744 38.460 0.056 0.000 1.263 285 Y HN 0.378 nan 8.280 nan 0.000 0.454 286 F N 4.888 124.757 119.950 -0.133 0.000 2.438 286 F HA 0.352 4.877 4.527 -0.003 0.000 0.356 286 F C -0.128 175.554 175.800 -0.195 0.000 1.099 286 F CA -0.410 57.279 58.000 -0.518 0.000 1.185 286 F CB 0.653 39.271 39.000 -0.636 0.000 1.115 286 F HN 0.743 nan 8.300 nan 0.000 0.526 287 N N 5.104 123.204 118.700 -0.999 0.000 2.589 287 N HA 0.250 4.989 4.740 -0.003 0.000 0.232 287 N C 0.569 175.503 175.510 -0.961 0.000 1.015 287 N CA 0.297 52.962 53.050 -0.643 0.000 0.931 287 N CB 1.418 39.673 38.487 -0.387 0.000 1.150 287 N HN 0.812 nan 8.380 nan 0.000 0.512 288 A N 2.959 125.373 122.820 -0.678 0.000 1.978 288 A HA -0.139 4.179 4.320 -0.003 0.000 0.220 288 A C 1.940 179.372 177.584 -0.254 0.000 1.170 288 A CA 1.809 53.595 52.037 -0.419 0.000 0.636 288 A CB -0.486 18.461 19.000 -0.087 0.000 0.810 288 A HN 0.645 nan 8.150 nan 0.000 0.448 289 T N -0.201 114.238 114.554 -0.193 0.000 2.614 289 T HA -0.095 4.253 4.350 -0.003 0.000 0.263 289 T C 2.537 177.182 174.700 -0.093 0.000 1.055 289 T CA 2.583 64.621 62.100 -0.104 0.000 1.162 289 T CB -0.488 68.341 68.868 -0.065 0.000 0.863 289 T HN 0.666 nan 8.240 nan 0.000 0.414 290 R N 0.586 121.024 120.500 -0.104 0.000 2.148 290 R HA 0.281 4.619 4.340 -0.003 0.000 0.227 290 R C 2.271 178.613 176.300 0.070 0.000 1.103 290 R CA 1.867 57.971 56.100 0.007 0.000 0.983 290 R CB -1.537 28.772 30.300 0.015 0.000 0.874 290 R HN 0.817 nan 8.270 nan 0.000 0.451 291 G N -2.480 106.209 108.800 -0.186 0.000 2.176 291 G HA2 -0.146 3.813 3.960 -0.003 0.000 0.253 291 G HA3 -0.146 3.813 3.960 -0.003 0.000 0.253 291 G C 0.131 174.769 174.900 -0.436 0.000 0.979 291 G CA 0.418 45.340 45.100 -0.297 0.000 0.641 291 G HN 0.589 nan 8.290 nan 0.000 0.530 292 F N -1.499 118.311 119.950 -0.234 0.000 2.691 292 F HA 0.773 5.298 4.527 -0.003 0.000 0.334 292 F C 0.256 175.923 175.800 -0.221 0.000 1.107 292 F CA -1.821 56.151 58.000 -0.046 0.000 0.991 292 F CB 0.660 39.650 39.000 -0.017 0.000 1.400 292 F HN -0.051 nan 8.300 nan 0.000 0.503 293 Y N 0.226 120.645 120.300 0.199 0.000 2.301 293 Y HA 0.468 5.016 4.550 -0.003 0.000 0.325 293 Y C 0.106 175.871 175.900 -0.226 0.000 1.203 293 Y CA -0.196 57.894 58.100 -0.017 0.000 1.255 293 Y CB 1.009 39.500 38.460 0.050 0.000 1.232 293 Y HN 0.426 nan 8.280 nan 0.000 0.501 294 c N 3.292 121.644 118.600 -0.413 0.000 2.719 294 c HA 0.596 5.164 4.570 -0.003 0.000 0.327 294 c C -0.425 173.415 174.090 -0.416 0.000 1.238 294 c CA -1.377 54.669 56.329 -0.470 0.000 1.727 294 c CB 1.118 43.245 42.510 -0.639 0.000 2.256 294 c HN 0.618 nan 8.230 nan 0.000 0.489 295 L N 1.755 122.814 121.223 -0.274 0.000 2.312 295 L HA 0.580 4.919 4.340 -0.003 0.000 0.281 295 L C 0.237 176.877 176.870 -0.383 0.000 1.070 295 L CA -0.158 54.450 54.840 -0.386 0.000 0.805 295 L CB 0.424 42.126 42.059 -0.594 0.000 1.174 295 L HN 0.614 nan 8.230 nan 0.000 0.434 296 R N 1.633 121.885 120.500 -0.414 0.000 2.371 296 R HA 0.360 4.698 4.340 -0.003 0.000 0.312 296 R C -0.313 175.685 176.300 -0.504 0.000 0.980 296 R CA -0.346 55.548 56.100 -0.342 0.000 0.867 296 R CB 0.814 30.968 30.300 -0.244 0.000 1.163 296 R HN 0.431 nan 8.270 nan 0.000 0.492 297 F N 1.235 121.149 119.950 -0.060 0.000 2.140 297 F HA 0.193 4.718 4.527 -0.003 0.000 0.278 297 F C 2.038 177.867 175.800 0.049 0.000 1.121 297 F CA 1.298 59.283 58.000 -0.025 0.000 1.139 297 F CB -0.919 38.090 39.000 0.014 0.000 1.062 297 F HN 0.620 nan 8.300 nan 0.000 0.501 298 N N 0.076 118.964 118.700 0.312 0.000 2.669 298 N HA 0.487 5.225 4.740 -0.003 0.000 0.306 298 N C 1.307 176.965 175.510 0.246 0.000 1.352 298 N CA 0.441 53.640 53.050 0.248 0.000 0.886 298 N CB -1.028 37.559 38.487 0.166 0.000 1.107 298 N HN 0.264 nan 8.380 nan 0.000 0.534 299 E N -1.661 118.638 120.200 0.166 0.000 2.170 299 E HA 0.412 4.761 4.350 -0.003 0.000 0.191 299 E C 1.301 177.953 176.600 0.086 0.000 0.981 299 E CA 1.435 57.910 56.400 0.126 0.000 0.830 299 E CB -0.587 29.154 29.700 0.069 0.000 0.775 299 E HN 1.620 nan 8.360 nan 0.000 0.470 300 I N -1.485 119.132 120.570 0.080 0.000 3.176 300 I HA 0.702 4.871 4.170 -0.003 0.000 0.339 300 I C 0.220 176.382 176.117 0.075 0.000 1.505 300 I CA -0.043 61.290 61.300 0.056 0.000 0.969 300 I CB -0.266 37.758 38.000 0.039 0.000 1.636 300 I HN 0.695 nan 8.210 nan 0.000 0.523 301 F N 0.477 120.493 119.950 0.111 0.000 2.659 301 F HA 0.821 5.346 4.527 -0.003 0.000 0.342 301 F C -0.664 175.248 175.800 0.187 0.000 1.168 301 F CA -1.116 56.988 58.000 0.173 0.000 1.003 301 F CB 0.485 39.627 39.000 0.236 0.000 1.267 301 F HN 0.383 nan 8.300 nan 0.000 0.463 302 N N 2.200 120.989 118.700 0.148 0.000 2.269 302 N HA 0.640 5.378 4.740 -0.003 0.000 0.304 302 N C -1.196 174.413 175.510 0.164 0.000 1.072 302 N CA -0.802 52.324 53.050 0.128 0.000 0.802 302 N CB 2.625 41.175 38.487 0.105 0.000 1.348 302 N HN 0.800 nan 8.380 nan 0.000 0.484 303 K N 1.547 122.009 120.400 0.103 0.000 2.565 303 K HA 0.547 4.865 4.320 -0.003 0.000 0.249 303 K C -1.498 175.112 176.600 0.018 0.000 0.958 303 K CA -0.444 55.913 56.287 0.117 0.000 0.806 303 K CB 0.830 33.510 32.500 0.300 0.000 1.194 303 K HN 0.593 nan 8.250 nan 0.000 0.434 304 c N 3.533 122.142 118.600 0.015 0.000 2.349 304 c HA 0.549 5.118 4.570 -0.003 0.000 0.361 304 c C 0.035 174.100 174.090 -0.042 0.000 1.189 304 c CA -0.933 55.367 56.329 -0.047 0.000 2.155 304 c CB 0.381 42.861 42.510 -0.049 0.000 2.336 304 c HN 0.731 nan 8.230 nan 0.000 0.540 305 L N 2.110 123.279 121.223 -0.088 0.000 2.375 305 L HA 0.504 4.842 4.340 -0.003 0.000 0.271 305 L C 0.987 177.792 176.870 -0.107 0.000 1.107 305 L CA -0.240 54.544 54.840 -0.094 0.000 0.806 305 L CB 0.234 42.214 42.059 -0.133 0.000 1.146 305 L HN 0.894 nan 8.230 nan 0.000 0.447 312 I N 2.964 123.616 120.570 0.136 0.000 2.483 312 I HA 0.445 4.613 4.170 -0.003 0.000 0.291 312 I C 0.494 176.754 176.117 0.238 0.000 1.112 312 I CA -0.056 61.324 61.300 0.134 0.000 1.350 312 I CB -1.348 36.708 38.000 0.093 0.000 1.419 312 I HN 0.776 nan 8.210 nan 0.000 0.523 313 H N 6.843 125.947 119.070 0.058 0.000 2.615 313 H HA 0.460 5.014 4.556 -0.003 0.000 0.363 313 H C -1.812 173.555 175.328 0.066 0.000 1.148 313 H CA -1.201 54.883 56.048 0.060 0.000 1.401 313 H CB 1.052 30.836 29.762 0.037 0.000 1.461 313 H HN 0.765 nan 8.280 nan 0.000 0.588 314 P HA 0.069 nan 4.420 nan 0.000 0.282 314 P C -0.736 176.621 177.300 0.095 0.000 1.249 314 P CA -0.584 62.602 63.100 0.145 0.000 0.806 314 P CB 1.300 33.122 31.700 0.203 0.000 0.984 315 E N 1.433 121.681 120.200 0.080 0.000 2.290 315 E HA 0.265 4.613 4.350 -0.003 0.000 0.277 315 E C -0.958 175.669 176.600 0.044 0.000 1.035 315 E CA -0.553 55.881 56.400 0.056 0.000 0.873 315 E CB 0.646 30.377 29.700 0.051 0.000 1.029 315 E HN 0.132 nan 8.360 nan 0.000 0.419 316 V N 4.358 124.289 119.914 0.029 0.000 2.547 316 V HA 0.045 4.163 4.120 -0.003 0.000 0.299 316 V C 0.050 176.171 176.094 0.045 0.000 1.040 316 V CA -0.880 61.443 62.300 0.039 0.000 0.913 316 V CB 1.658 33.492 31.823 0.017 0.000 0.992 316 V HN 0.796 nan 8.190 nan 0.000 0.449 317 D N 5.931 126.359 120.400 0.047 0.000 2.502 317 D HA 0.015 4.653 4.640 -0.003 0.000 0.249 317 D C -1.519 174.805 176.300 0.040 0.000 1.188 317 D CA -1.185 52.835 54.000 0.034 0.000 0.890 317 D CB 1.552 42.364 40.800 0.020 0.000 1.140 317 D HN 0.229 nan 8.370 nan 0.000 0.505 318 P HA -0.173 nan 4.420 nan 0.000 0.218 318 P C 1.351 178.674 177.300 0.037 0.000 1.146 318 P CA 0.993 64.115 63.100 0.036 0.000 0.820 318 P CB 0.234 31.951 31.700 0.029 0.000 0.778 319 S N -1.333 114.384 115.700 0.027 0.000 2.371 319 S HA -0.093 4.375 4.470 -0.003 0.000 0.224 319 S C 1.819 176.435 174.600 0.026 0.000 1.029 319 S CA 1.075 59.287 58.200 0.021 0.000 0.978 319 S CB -0.904 62.300 63.200 0.006 0.000 0.833 319 S HN -0.125 nan 8.310 nan 0.000 0.466 320 V N 2.209 122.144 119.914 0.034 0.000 2.358 320 V HA -0.105 4.013 4.120 -0.003 0.000 0.246 320 V C 2.249 178.396 176.094 0.088 0.000 1.047 320 V CA 1.654 63.981 62.300 0.046 0.000 1.035 320 V CB -0.630 31.231 31.823 0.063 0.000 0.658 320 V HN 0.503 nan 8.190 nan 0.000 0.452 321 I N 0.168 120.797 120.570 0.098 0.000 2.264 321 I HA -0.272 3.897 4.170 -0.003 0.000 0.248 321 I C 2.521 178.704 176.117 0.110 0.000 1.111 321 I CA 1.902 63.271 61.300 0.114 0.000 1.382 321 I CB -0.624 37.427 38.000 0.085 0.000 1.060 321 I HN 0.335 nan 8.210 nan 0.000 0.418 322 T N 0.505 115.107 114.554 0.080 0.000 2.777 322 T HA -0.143 4.205 4.350 -0.003 0.000 0.266 322 T C 1.915 176.660 174.700 0.075 0.000 1.040 322 T CA 1.170 63.314 62.100 0.073 0.000 1.141 322 T CB -0.059 68.838 68.868 0.048 0.000 0.868 322 T HN 0.310 nan 8.240 nan 0.000 0.444 323 K N 0.696 121.129 120.400 0.055 0.000 2.057 323 K HA 0.055 4.373 4.320 -0.003 0.000 0.207 323 K C 2.262 178.900 176.600 0.064 0.000 1.049 323 K CA 0.965 57.276 56.287 0.040 0.000 0.931 323 K CB -0.340 32.157 32.500 -0.006 0.000 0.714 323 K HN 0.270 nan 8.250 nan 0.000 0.440 324 L N 0.709 121.977 121.223 0.075 0.000 2.012 324 L HA -0.210 4.129 4.340 -0.003 0.000 0.210 324 L C 2.561 179.562 176.870 0.217 0.000 1.073 324 L CA 1.357 56.249 54.840 0.086 0.000 0.748 324 L CB -0.380 41.808 42.059 0.216 0.000 0.891 324 L HN 0.173 nan 8.230 nan 0.000 0.431 325 R N 0.008 120.663 120.500 0.258 0.000 2.083 325 R HA -0.227 4.111 4.340 -0.003 0.000 0.237 325 R C 2.353 178.815 176.300 0.269 0.000 1.137 325 R CA 1.673 57.955 56.100 0.303 0.000 0.951 325 R CB -0.318 30.112 30.300 0.217 0.000 0.851 325 R HN 0.278 nan 8.270 nan 0.000 0.434 326 K N 0.219 120.724 120.400 0.175 0.000 2.057 326 K HA -0.180 4.139 4.320 -0.003 0.000 0.207 326 K C 1.957 178.652 176.600 0.158 0.000 1.049 326 K CA 1.302 57.667 56.287 0.130 0.000 0.931 326 K CB -0.188 32.354 32.500 0.070 0.000 0.714 326 K HN 0.044 nan 8.250 nan 0.000 0.440 327 F N 0.868 120.808 119.950 -0.016 0.000 2.069 327 F HA -0.204 4.321 4.527 -0.002 0.000 0.298 327 F C 1.535 177.362 175.800 0.044 0.000 1.113 327 F CA 1.572 59.524 58.000 -0.079 0.000 1.214 327 F CB -0.434 38.388 39.000 -0.297 0.000 0.978 327 F HN -0.036 nan 8.300 nan 0.000 0.474 328 F N -0.010 119.963 119.950 0.039 0.000 2.234 328 F HA -0.130 4.396 4.527 -0.002 0.000 0.299 328 F C 2.742 178.550 175.800 0.014 0.000 1.087 328 F CA 1.488 59.477 58.000 -0.019 0.000 1.340 328 F CB -1.550 37.469 39.000 0.031 0.000 1.031 328 F HN 0.193 nan 8.300 nan 0.000 0.500 329 H N 1.575 120.737 119.070 0.153 0.000 2.278 329 H HA -0.201 4.354 4.556 -0.003 0.000 0.287 329 H C -0.682 174.616 175.328 -0.052 0.000 1.107 329 H CA 2.792 58.887 56.048 0.079 0.000 1.192 329 H CB -1.384 28.414 29.762 0.060 0.000 1.346 329 H HN 0.097 nan 8.280 nan 0.000 0.478 330 P HA -0.126 nan 4.420 nan 0.000 0.219 330 P C 1.454 178.485 177.300 -0.448 0.000 1.150 330 P CA 1.196 64.074 63.100 -0.369 0.000 0.814 330 P CB -0.458 30.974 31.700 -0.447 0.000 0.787 331 F N 0.856 120.717 119.950 -0.149 0.000 2.259 331 F HA -0.059 4.466 4.527 -0.003 0.000 0.298 331 F C 2.211 177.959 175.800 -0.086 0.000 1.088 331 F CA 0.987 58.924 58.000 -0.105 0.000 1.358 331 F CB -1.497 37.435 39.000 -0.113 0.000 1.040 331 F HN -0.101 nan 8.300 nan 0.000 0.505 332 N N 0.083 118.785 118.700 0.004 0.000 2.120 332 N HA -0.145 4.593 4.740 -0.003 0.000 0.188 332 N C 1.823 176.885 175.510 -0.747 0.000 1.024 332 N CA 1.019 53.970 53.050 -0.166 0.000 0.852 332 N CB -0.546 37.935 38.487 -0.011 0.000 1.003 332 N HN 0.250 nan 8.380 nan 0.000 0.424 333 Q N 0.782 120.225 119.800 -0.595 0.000 2.124 333 Q HA -0.097 4.242 4.340 -0.003 0.000 0.202 333 Q C 1.951 177.805 176.000 -0.244 0.000 0.977 333 Q CA 1.062 56.578 55.803 -0.479 0.000 0.850 333 Q CB -0.284 28.280 28.738 -0.291 0.000 0.901 333 Q HN 0.290 nan 8.270 nan 0.000 0.429 334 K N 0.416 120.730 120.400 -0.144 0.000 2.057 334 K HA -0.109 4.209 4.320 -0.003 0.000 0.206 334 K C 1.777 178.403 176.600 0.043 0.000 1.050 334 K CA 0.730 57.003 56.287 -0.023 0.000 0.935 334 K CB -0.516 32.003 32.500 0.032 0.000 0.715 334 K HN 0.071 nan 8.250 nan 0.000 0.439 335 F N 0.232 120.133 119.950 -0.083 0.000 2.095 335 F HA -0.234 4.291 4.527 -0.003 0.000 0.298 335 F C 1.486 177.318 175.800 0.054 0.000 1.104 335 F CA 1.639 59.649 58.000 0.017 0.000 1.232 335 F CB -0.419 38.656 39.000 0.126 0.000 0.987 335 F HN 0.075 nan 8.300 nan 0.000 0.475 336 Y N 0.429 120.758 120.300 0.050 0.000 2.165 336 Y HA -0.259 4.289 4.550 -0.003 0.000 0.286 336 Y C 2.713 178.528 175.900 -0.142 0.000 1.155 336 Y CA 1.347 59.382 58.100 -0.108 0.000 1.164 336 Y CB -1.685 36.726 38.460 -0.081 0.000 0.978 336 Y HN 0.272 nan 8.280 nan 0.000 0.513 337 Q N 0.330 120.167 119.800 0.061 0.000 2.084 337 Q HA -0.163 4.175 4.340 -0.003 0.000 0.202 337 Q C 2.139 178.110 176.000 -0.048 0.000 0.978 337 Q CA 1.864 57.670 55.803 0.004 0.000 0.844 337 Q CB -0.284 28.454 28.738 -0.000 0.000 0.898 337 Q HN 0.526 nan 8.270 nan 0.000 0.426 338 I N 0.564 121.081 120.570 -0.088 0.000 2.286 338 I HA -0.220 3.948 4.170 -0.003 0.000 0.245 338 I C 2.503 178.509 176.117 -0.186 0.000 1.104 338 I CA 1.640 62.868 61.300 -0.121 0.000 1.397 338 I CB -0.273 37.653 38.000 -0.123 0.000 1.072 338 I HN 0.389 nan 8.210 nan 0.000 0.417 339 T N -2.372 111.993 114.554 -0.315 0.000 3.014 339 T HA 0.169 4.517 4.350 -0.003 0.000 0.263 339 T C 1.694 176.273 174.700 -0.201 0.000 1.078 339 T CA 0.714 62.609 62.100 -0.340 0.000 1.135 339 T CB 0.269 68.777 68.868 -0.600 0.000 0.895 339 T HN 0.522 nan 8.240 nan 0.000 0.480 340 G N 1.572 110.284 108.800 -0.147 0.000 2.175 340 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.244 340 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.244 340 G C 0.167 174.996 174.900 -0.118 0.000 0.982 340 G CA -0.132 44.910 45.100 -0.097 0.000 0.641 340 G HN 0.666 nan 8.290 nan 0.000 0.527 341 R N 0.936 121.339 120.500 -0.163 0.000 2.265 341 R HA 0.497 4.835 4.340 -0.003 0.000 0.328 341 R C -0.703 175.433 176.300 -0.274 0.000 0.969 341 R CA -0.346 55.637 56.100 -0.196 0.000 0.832 341 R CB 1.262 31.436 30.300 -0.210 0.000 1.139 341 R HN 0.130 nan 8.270 nan 0.000 0.457 342 T N 4.519 118.835 114.554 -0.396 0.000 2.743 342 T HA 0.223 4.572 4.350 -0.003 0.000 0.293 342 T C 1.359 175.553 174.700 -0.842 0.000 0.945 342 T CA -0.269 61.340 62.100 -0.818 0.000 1.030 342 T CB 0.639 69.177 68.868 -0.551 0.000 0.912 342 T HN 0.407 nan 8.240 nan 0.000 0.483 343 L N 2.773 123.232 121.223 -1.273 0.000 2.640 343 L HA 0.255 4.594 4.340 -0.003 0.000 0.230 343 L C 0.586 176.978 176.870 -0.796 0.000 1.123 343 L CA -0.251 54.020 54.840 -0.948 0.000 0.900 343 L CB -0.177 41.140 42.059 -1.237 0.000 1.146 343 L HN 0.690 nan 8.230 nan 0.000 0.484 344 N N 0.102 118.390 118.700 -0.686 0.000 2.696 344 N HA -0.180 4.558 4.740 -0.003 0.000 0.256 344 N C -1.043 174.476 175.510 0.014 0.000 1.031 344 N CA 0.726 53.633 53.050 -0.239 0.000 0.730 344 N CB -0.833 37.558 38.487 -0.160 0.000 0.894 344 N HN 0.307 nan 8.380 nan 0.000 0.544 345 W N 1.449 122.869 121.300 0.200 0.000 2.376 345 W HA 0.383 5.042 4.660 -0.003 0.000 0.322 345 W C -0.879 175.756 176.519 0.193 0.000 1.160 345 W CA -1.420 56.038 57.345 0.188 0.000 1.218 345 W CB -0.581 29.008 29.460 0.215 0.000 1.205 345 W HN 0.127 nan 8.180 nan 0.000 0.559 346 P HA 0.000 nan 4.420 nan 0.000 0.216 346 P CA 0.000 63.265 63.100 0.275 0.000 0.800 346 P CB 0.000 31.819 31.700 0.198 0.000 0.726