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 1fay_1_H DATA FIRST_RESID 1 DATA SEQUENCE ETQSFNFDHF EENSKELNLQ RQASIKSNGV LELTKLTKNG VPVWKSTGRA DATA SEQUENCE LYAEPIKIWD STTGNVASFE TRFSFNITQP YAYPEPADGL TFFMVPPNSP DATA SEQUENCE QGEDGGNLGV FKPPEGDNAF AVEFDTFQNT WDPQVPHIGI DVNSIVSSKT DATA SEQUENCE LHFQLENGGV ANVVIKYDSP TKILNVVLAF HSVGTVYTLS NIVDLKQEFP DATA SEQUENCE NSEWVNVGLS ATTGYQKNAV ETHEIISWSF TSSLQE 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.601 176.600 0.001 0.000 1.382 1 E CA 0.000 56.403 56.400 0.004 0.000 0.976 1 E CB 0.000 nan 29.700 nan 0.000 0.812 2 T N 0.754 115.316 114.554 0.013 0.000 3.559 2 T HA 0.483 4.836 4.350 0.005 0.000 0.391 2 T C -1.694 173.029 174.700 0.039 0.000 1.522 2 T CA -0.458 61.649 62.100 0.010 0.000 1.159 2 T CB 1.203 70.065 68.868 -0.011 0.000 1.384 2 T HN 0.611 nan 8.240 nan 0.000 0.475 3 Q N 1.598 121.432 119.800 0.057 0.000 2.337 3 Q HA 0.825 5.168 4.340 0.005 0.000 0.270 3 Q C -1.057 174.991 176.000 0.081 0.000 1.043 3 Q CA -0.918 54.950 55.803 0.109 0.000 0.794 3 Q CB 2.454 31.302 28.738 0.185 0.000 1.281 3 Q HN 0.571 nan 8.270 nan 0.000 0.446 4 S N 1.613 117.347 115.700 0.056 0.000 2.618 4 S HA 0.876 5.349 4.470 0.005 0.000 0.277 4 S C -1.338 173.258 174.600 -0.006 0.000 1.138 4 S CA -0.811 57.360 58.200 -0.048 0.000 0.844 4 S CB 1.343 64.483 63.200 -0.099 0.000 1.127 4 S HN 0.599 nan 8.310 nan 0.000 0.474 5 F N -0.185 119.600 119.950 -0.274 0.000 2.690 5 F HA 0.788 5.318 4.527 0.005 0.000 0.311 5 F C -1.568 173.904 175.800 -0.547 0.000 1.111 5 F CA -0.738 56.993 58.000 -0.448 0.000 1.003 5 F CB 1.043 39.639 39.000 -0.674 0.000 1.283 5 F HN 0.550 nan 8.300 nan 0.000 0.442 6 N N 2.036 120.489 118.700 -0.412 0.000 2.336 6 N HA 0.646 5.388 4.740 0.005 0.000 0.290 6 N C -2.332 172.859 175.510 -0.532 0.000 1.058 6 N CA -0.660 52.145 53.050 -0.410 0.000 0.865 6 N CB 1.763 40.115 38.487 -0.224 0.000 1.581 6 N HN 0.608 nan 8.380 nan 0.000 0.480 7 F N 1.244 121.190 119.950 -0.006 0.000 2.532 7 F HA 0.363 4.893 4.527 0.005 0.000 0.365 7 F C 1.320 177.013 175.800 -0.178 0.000 1.112 7 F CA -0.682 57.216 58.000 -0.169 0.000 1.082 7 F CB 1.146 39.875 39.000 -0.451 0.000 1.319 7 F HN 0.703 nan 8.300 nan 0.000 0.457 8 D N 0.027 120.447 120.400 0.034 0.000 2.234 8 D HA 0.217 4.860 4.640 0.005 0.000 0.205 8 D C 0.712 177.025 176.300 0.021 0.000 0.962 8 D CA 1.635 55.654 54.000 0.033 0.000 0.855 8 D CB -0.485 40.333 40.800 0.029 0.000 0.951 8 D HN 0.750 nan 8.370 nan 0.000 0.500 9 H N -2.096 116.966 119.070 -0.014 0.000 3.029 9 H HA 0.619 5.177 4.556 0.005 0.000 0.358 9 H C -1.560 173.742 175.328 -0.044 0.000 1.129 9 H CA -1.154 54.901 56.048 0.011 0.000 1.230 9 H CB 0.689 30.492 29.762 0.069 0.000 1.827 9 H HN 0.139 nan 8.280 nan 0.000 0.530 10 F N 2.052 122.079 119.950 0.129 0.000 2.444 10 F HA 0.513 5.044 4.527 0.005 0.000 0.360 10 F C 0.933 176.765 175.800 0.053 0.000 1.106 10 F CA 0.474 58.511 58.000 0.062 0.000 1.170 10 F CB 1.004 40.007 39.000 0.004 0.000 1.113 10 F HN 0.966 nan 8.300 nan 0.000 0.521 11 E N 1.904 122.227 120.200 0.206 0.000 2.266 11 E HA 0.559 4.912 4.350 0.005 0.000 0.277 11 E C 0.093 176.765 176.600 0.120 0.000 1.018 11 E CA -0.337 56.148 56.400 0.142 0.000 0.840 11 E CB 0.335 30.105 29.700 0.117 0.000 1.082 11 E HN 0.756 nan 8.360 nan 0.000 0.395 12 E N 0.023 120.274 120.200 0.085 0.000 2.392 12 E HA 0.417 4.770 4.350 0.005 0.000 0.264 12 E C 1.064 177.689 176.600 0.042 0.000 1.024 12 E CA 0.562 56.994 56.400 0.054 0.000 0.903 12 E CB -0.872 28.851 29.700 0.039 0.000 0.963 12 E HN 2.261 nan 8.360 nan 0.000 0.432 13 N N -0.618 118.097 118.700 0.025 0.000 2.735 13 N HA 0.073 4.816 4.740 0.005 0.000 0.248 13 N C 0.611 176.136 175.510 0.024 0.000 1.083 13 N CA 1.650 54.709 53.050 0.015 0.000 0.703 13 N CB -2.252 36.242 38.487 0.012 0.000 1.005 13 N HN 2.131 nan 8.380 nan 0.000 0.550 14 S N -0.883 114.839 115.700 0.038 0.000 2.564 14 S HA 0.739 5.212 4.470 0.005 0.000 0.278 14 S C 1.484 176.096 174.600 0.020 0.000 1.333 14 S CA 0.843 59.077 58.200 0.056 0.000 1.048 14 S CB 0.402 63.665 63.200 0.105 0.000 0.900 14 S HN 1.886 nan 8.310 nan 0.000 0.505 15 K N 0.593 121.002 120.400 0.014 0.000 2.458 15 K HA 0.499 4.822 4.320 0.005 0.000 0.194 15 K C 1.383 177.941 176.600 -0.069 0.000 1.024 15 K CA 1.145 57.416 56.287 -0.027 0.000 1.108 15 K CB -1.266 31.219 32.500 -0.024 0.000 0.846 15 K HN 0.947 nan 8.250 nan 0.000 0.518 16 E N -0.381 119.796 120.200 -0.038 0.000 2.067 16 E HA 0.571 4.924 4.350 0.005 0.000 0.194 16 E C 1.480 177.977 176.600 -0.172 0.000 0.950 16 E CA 0.558 56.883 56.400 -0.125 0.000 0.872 16 E CB -0.980 nan 29.700 nan 0.000 0.877 16 E HN 0.993 nan 8.360 nan 0.000 0.470 17 L N 1.786 122.983 121.223 -0.043 0.000 2.490 17 L HA 0.502 4.844 4.340 0.005 0.000 0.274 17 L C 0.348 177.174 176.870 -0.075 0.000 1.201 17 L CA 0.032 54.836 54.840 -0.060 0.000 0.869 17 L CB -0.000 42.006 42.059 -0.088 0.000 1.123 17 L HN 0.510 nan 8.230 nan 0.000 0.484 18 N N 3.232 121.891 118.700 -0.067 0.000 2.564 18 N HA 0.528 5.271 4.740 0.005 0.000 0.248 18 N C -0.917 174.566 175.510 -0.046 0.000 0.986 18 N CA -0.248 52.764 53.050 -0.063 0.000 0.921 18 N CB 1.135 39.580 38.487 -0.071 0.000 1.136 18 N HN 0.700 nan 8.380 nan 0.000 0.509 19 L N 2.092 123.283 121.223 -0.053 0.000 2.395 19 L HA 0.338 4.681 4.340 0.005 0.000 0.269 19 L C 0.466 177.311 176.870 -0.042 0.000 1.133 19 L CA -0.311 54.495 54.840 -0.056 0.000 0.812 19 L CB 0.876 42.892 42.059 -0.072 0.000 1.125 19 L HN 0.286 nan 8.230 nan 0.000 0.452 20 Q N 2.648 122.424 119.800 -0.039 0.000 2.397 20 Q HA 0.544 4.887 4.340 0.005 0.000 0.275 20 Q C -0.648 175.330 176.000 -0.036 0.000 1.090 20 Q CA -0.982 54.802 55.803 -0.032 0.000 0.809 20 Q CB 2.919 31.644 28.738 -0.022 0.000 1.362 20 Q HN 0.477 nan 8.270 nan 0.000 0.431 21 R N 0.341 120.820 120.500 -0.034 0.000 3.650 21 R HA -0.273 4.070 4.340 0.005 0.000 0.550 21 R C 0.987 177.266 176.300 -0.035 0.000 0.241 21 R CA 1.144 57.224 56.100 -0.033 0.000 1.706 21 R CB -0.954 29.328 30.300 -0.030 0.000 0.943 21 R HN 0.803 nan 8.270 nan 0.000 0.591 22 Q N -0.124 119.657 119.800 -0.031 0.000 2.404 22 Q HA -0.115 4.227 4.340 0.005 0.000 0.214 22 Q C 0.684 176.663 176.000 -0.035 0.000 0.992 22 Q CA 1.727 57.512 55.803 -0.030 0.000 0.899 22 Q CB -0.453 28.274 28.738 -0.018 0.000 0.921 22 Q HN 0.482 nan 8.270 nan 0.000 0.453 23 A N 1.884 124.678 122.820 -0.044 0.000 2.491 23 A HA 0.310 4.632 4.320 0.005 0.000 0.261 23 A C 0.490 178.031 177.584 -0.071 0.000 1.101 23 A CA 0.239 52.237 52.037 -0.064 0.000 0.772 23 A CB 0.127 19.078 19.000 -0.080 0.000 1.043 23 A HN 0.320 nan 8.150 nan 0.000 0.501 24 S N 1.943 117.597 115.700 -0.077 0.000 2.806 24 S HA 0.806 5.279 4.470 0.005 0.000 0.306 24 S C -0.664 173.882 174.600 -0.090 0.000 1.167 24 S CA -0.753 57.404 58.200 -0.070 0.000 0.847 24 S CB 1.080 64.253 63.200 -0.045 0.000 1.216 24 S HN 0.567 nan 8.310 nan 0.000 0.532 25 I N 1.347 121.879 120.570 -0.063 0.000 2.411 25 I HA 0.518 4.691 4.170 0.005 0.000 0.284 25 I C 0.614 176.727 176.117 -0.006 0.000 1.012 25 I CA -0.802 60.467 61.300 -0.052 0.000 1.119 25 I CB 1.296 39.280 38.000 -0.028 0.000 1.261 25 I HN 0.975 nan 8.210 nan 0.000 0.448 26 K N 2.993 123.395 120.400 0.005 0.000 2.286 26 K HA 0.453 4.776 4.320 0.005 0.000 0.256 26 K C 1.182 177.808 176.600 0.043 0.000 0.999 26 K CA 0.569 56.870 56.287 0.024 0.000 0.908 26 K CB -0.043 32.475 32.500 0.031 0.000 0.981 26 K HN 0.843 nan 8.250 nan 0.000 0.500 27 S N -0.146 115.578 115.700 0.040 0.000 2.453 27 S HA -0.083 4.390 4.470 0.005 0.000 0.231 27 S C 2.241 176.876 174.600 0.058 0.000 1.005 27 S CA 1.767 59.994 58.200 0.045 0.000 0.949 27 S CB -0.889 62.331 63.200 0.034 0.000 0.774 27 S HN 1.147 nan 8.310 nan 0.000 0.510 28 N N 0.769 119.507 118.700 0.063 0.000 2.520 28 N HA 0.316 5.059 4.740 0.005 0.000 0.185 28 N C 1.564 177.132 175.510 0.097 0.000 1.068 28 N CA 1.183 54.277 53.050 0.073 0.000 0.911 28 N CB -0.715 37.815 38.487 0.072 0.000 0.961 28 N HN 1.558 nan 8.380 nan 0.000 0.446 29 G N -1.811 107.059 108.800 0.118 0.000 2.167 29 G HA2 0.021 3.984 3.960 0.005 0.000 0.194 29 G HA3 0.021 3.984 3.960 0.005 0.000 0.194 29 G C -0.296 174.756 174.900 0.253 0.000 1.027 29 G CA 0.135 45.335 45.100 0.168 0.000 0.717 29 G HN 0.879 nan 8.290 nan 0.000 0.501 30 V N 0.423 120.463 119.914 0.211 0.000 2.769 30 V HA 0.754 4.877 4.120 0.005 0.000 0.312 30 V C 0.146 176.278 176.094 0.064 0.000 1.061 30 V CA -1.023 61.411 62.300 0.223 0.000 0.931 30 V CB 1.932 33.843 31.823 0.147 0.000 1.010 30 V HN 0.512 nan 8.190 nan 0.000 0.433 31 L N 4.028 125.179 121.223 -0.120 0.000 2.260 31 L HA 0.481 4.824 4.340 0.005 0.000 0.289 31 L C 0.085 176.839 176.870 -0.193 0.000 1.057 31 L CA 0.425 55.007 54.840 -0.430 0.000 0.811 31 L CB 0.883 42.274 42.059 -1.113 0.000 1.184 31 L HN 0.788 nan 8.230 nan 0.000 0.429 32 E N 4.703 124.826 120.200 -0.128 0.000 2.055 32 E HA 0.175 4.528 4.350 0.005 0.000 0.274 32 E C 0.411 176.973 176.600 -0.064 0.000 0.949 32 E CA -0.273 56.094 56.400 -0.056 0.000 0.775 32 E CB 0.772 30.456 29.700 -0.026 0.000 1.097 32 E HN 0.869 nan 8.360 nan 0.000 0.404 33 L N 2.998 124.196 121.223 -0.041 0.000 2.093 33 L HA -0.026 4.317 4.340 0.005 0.000 0.208 33 L C 1.190 178.068 176.870 0.013 0.000 1.085 33 L CA 1.106 55.924 54.840 -0.036 0.000 0.755 33 L CB -0.136 41.899 42.059 -0.041 0.000 0.904 33 L HN 0.541 nan 8.230 nan 0.000 0.435 34 T N -2.648 111.943 114.554 0.061 0.000 2.921 34 T HA 0.355 4.708 4.350 0.005 0.000 0.297 34 T C -0.557 174.155 174.700 0.021 0.000 1.013 34 T CA -0.962 61.175 62.100 0.061 0.000 0.990 34 T CB 1.938 70.896 68.868 0.150 0.000 1.023 34 T HN -0.081 nan 8.240 nan 0.000 0.447 35 K N 2.101 122.504 120.400 0.005 0.000 2.298 35 K HA 0.314 4.637 4.320 0.005 0.000 0.280 35 K C 0.426 177.026 176.600 0.001 0.000 1.032 35 K CA -0.707 55.577 56.287 -0.006 0.000 0.958 35 K CB 1.299 33.788 32.500 -0.018 0.000 0.978 35 K HN 0.450 nan 8.250 nan 0.000 0.472 36 L N 2.013 123.238 121.223 0.004 0.000 2.463 36 L HA 0.039 4.382 4.340 0.005 0.000 0.219 36 L C 0.152 177.043 176.870 0.035 0.000 1.088 36 L CA 1.045 55.902 54.840 0.028 0.000 0.849 36 L CB 0.589 42.664 42.059 0.026 0.000 1.012 36 L HN 0.832 nan 8.230 nan 0.000 0.468 37 T N -2.495 112.065 114.554 0.010 0.000 3.172 37 T HA 0.418 4.771 4.350 0.005 0.000 0.320 37 T C -0.825 173.861 174.700 -0.022 0.000 1.085 37 T CA -0.760 61.340 62.100 -0.001 0.000 1.052 37 T CB 1.581 70.458 68.868 0.015 0.000 1.107 37 T HN -0.058 nan 8.240 nan 0.000 0.458 38 K N 2.515 122.888 120.400 -0.045 0.000 2.367 38 K HA 0.643 4.966 4.320 0.005 0.000 0.263 38 K C 0.902 177.474 176.600 -0.047 0.000 1.000 38 K CA 1.053 57.308 56.287 -0.052 0.000 0.891 38 K CB -0.312 32.140 32.500 -0.080 0.000 1.117 38 K HN 1.289 nan 8.250 nan 0.000 0.443 39 N N 2.468 121.148 118.700 -0.033 0.000 2.829 39 N HA -0.156 4.587 4.740 0.005 0.000 0.250 39 N C 1.109 176.607 175.510 -0.020 0.000 1.090 39 N CA 1.330 54.364 53.050 -0.027 0.000 0.781 39 N CB -2.273 nan 38.487 nan 0.000 1.124 39 N HN 1.465 nan 8.380 nan 0.000 0.559 40 G N -3.926 104.866 108.800 -0.013 0.000 2.258 40 G HA2 0.329 4.291 3.960 0.005 0.000 0.233 40 G HA3 0.329 4.291 3.960 0.005 0.000 0.233 40 G C 1.077 175.977 174.900 -0.000 0.000 1.006 40 G CA 1.503 46.600 45.100 -0.004 0.000 0.620 40 G HN 2.286 nan 8.290 nan 0.000 0.511 41 V N 1.861 121.768 119.914 -0.012 0.000 2.481 41 V HA 0.780 4.902 4.120 0.005 0.000 0.286 41 V C -1.511 174.575 176.094 -0.014 0.000 1.042 41 V CA -1.777 60.518 62.300 -0.010 0.000 0.928 41 V CB 1.095 32.901 31.823 -0.028 0.000 0.986 41 V HN 0.152 nan 8.190 nan 0.000 0.462 42 P HA 0.385 nan 4.420 nan 0.000 0.268 42 P C -0.615 176.677 177.300 -0.013 0.000 1.205 42 P CA 0.386 63.517 63.100 0.051 0.000 0.771 42 P CB 1.401 33.176 31.700 0.125 0.000 0.858 43 V N 0.092 119.987 119.914 -0.031 0.000 3.158 43 V HA 0.877 4.999 4.120 0.005 0.000 0.311 43 V C -0.799 175.309 176.094 0.024 0.000 1.181 43 V CA -0.893 61.270 62.300 -0.228 0.000 1.054 43 V CB 1.793 33.444 31.823 -0.287 0.000 1.085 43 V HN 0.848 nan 8.190 nan 0.000 0.446 44 W N -0.947 120.350 121.300 -0.006 0.000 3.179 44 W HA 0.754 5.415 4.660 0.003 0.000 0.372 44 W C 0.245 176.780 176.519 0.027 0.000 1.137 44 W CA -0.930 56.417 57.345 0.004 0.000 1.100 44 W CB 0.825 30.279 29.460 -0.010 0.000 1.503 44 W HN 0.860 nan 8.180 nan 0.000 0.601 45 K N 0.703 121.341 120.400 0.396 0.000 3.071 45 K HA -0.233 4.090 4.320 0.005 0.000 0.262 45 K C -0.270 176.409 176.600 0.131 0.000 0.977 45 K CA 0.983 57.449 56.287 0.298 0.000 0.721 45 K CB -1.033 31.625 32.500 0.263 0.000 1.293 45 K HN 0.594 nan 8.250 nan 0.000 0.475 46 S N 0.289 116.058 115.700 0.115 0.000 2.554 46 S HA 0.511 4.984 4.470 0.005 0.000 0.278 46 S C -0.560 174.084 174.600 0.075 0.000 1.242 46 S CA -0.106 58.131 58.200 0.061 0.000 1.051 46 S CB 1.521 64.750 63.200 0.048 0.000 0.986 46 S HN 0.304 nan 8.310 nan 0.000 0.502 47 T N 3.058 117.636 114.554 0.040 0.000 2.991 47 T HA 0.651 5.004 4.350 0.005 0.000 0.303 47 T C -0.339 174.359 174.700 -0.003 0.000 1.015 47 T CA -0.673 61.442 62.100 0.024 0.000 1.007 47 T CB 1.486 70.364 68.868 0.017 0.000 1.034 47 T HN 0.776 nan 8.240 nan 0.000 0.446 48 G N 2.390 111.182 108.800 -0.013 0.000 2.687 48 G HA2 0.713 4.676 3.960 0.005 0.000 0.301 48 G HA3 0.713 4.676 3.960 0.005 0.000 0.301 48 G C -1.113 173.757 174.900 -0.050 0.000 1.416 48 G CA -0.795 44.286 45.100 -0.032 0.000 1.005 48 G HN 0.575 nan 8.290 nan 0.000 0.509 49 R N 0.205 120.679 120.500 -0.044 0.000 2.807 49 R HA 0.808 5.150 4.340 0.005 0.000 0.276 49 R C -0.895 175.394 176.300 -0.019 0.000 0.979 49 R CA -0.840 55.255 56.100 -0.009 0.000 0.928 49 R CB 2.692 32.996 30.300 0.007 0.000 1.191 49 R HN 0.697 nan 8.270 nan 0.000 0.471 50 A N 2.714 125.525 122.820 -0.014 0.000 2.442 50 A HA 0.541 4.864 4.320 0.005 0.000 0.284 50 A C -1.429 176.151 177.584 -0.005 0.000 1.058 50 A CA -0.564 51.442 52.037 -0.052 0.000 0.738 50 A CB 0.757 19.668 19.000 -0.150 0.000 1.242 50 A HN 0.374 nan 8.150 nan 0.000 0.421 51 L N 0.814 122.056 121.223 0.032 0.000 2.335 51 L HA 0.564 4.907 4.340 0.005 0.000 0.268 51 L C -0.243 176.690 176.870 0.104 0.000 1.016 51 L CA -0.656 54.215 54.840 0.051 0.000 0.805 51 L CB 0.803 42.870 42.059 0.014 0.000 1.311 51 L HN 0.673 nan 8.230 nan 0.000 0.456 52 Y N -0.004 120.255 120.300 -0.068 0.000 2.335 52 Y HA 0.487 5.039 4.550 0.004 0.000 0.339 52 Y C 1.083 176.888 175.900 -0.158 0.000 0.987 52 Y CA -0.417 57.552 58.100 -0.219 0.000 1.140 52 Y CB 1.623 39.738 38.460 -0.575 0.000 1.173 52 Y HN 0.733 nan 8.280 nan 0.000 0.486 53 A N 3.791 126.238 122.820 -0.623 0.000 1.929 53 A HA -0.206 4.116 4.320 0.005 0.000 0.221 53 A C 1.199 178.592 177.584 -0.319 0.000 1.211 53 A CA 2.208 53.981 52.037 -0.441 0.000 0.657 53 A CB -1.401 17.331 19.000 -0.446 0.000 0.827 53 A HN 0.865 nan 8.150 nan 0.000 0.462 54 E N 0.537 120.501 120.200 -0.394 0.000 2.283 54 E HA 0.535 4.887 4.350 0.005 0.000 0.278 54 E C -2.800 173.895 176.600 0.159 0.000 1.027 54 E CA -2.243 54.138 56.400 -0.032 0.000 0.843 54 E CB -0.189 29.574 29.700 0.105 0.000 1.062 54 E HN 0.405 nan 8.360 nan 0.000 0.401 55 P HA 0.256 nan 4.420 nan 0.000 0.276 55 P C -0.565 176.980 177.300 0.409 0.000 1.230 55 P CA -0.453 62.776 63.100 0.214 0.000 0.776 55 P CB 0.915 32.694 31.700 0.132 0.000 0.888 56 I N 3.333 124.061 120.570 0.264 0.000 2.342 56 I HA 0.200 4.373 4.170 0.005 0.000 0.291 56 I C 0.839 176.974 176.117 0.030 0.000 1.010 56 I CA -0.961 60.446 61.300 0.177 0.000 1.308 56 I CB 0.481 38.496 38.000 0.025 0.000 1.400 56 I HN 0.360 nan 8.210 nan 0.000 0.488 57 K N 4.238 124.479 120.400 -0.265 0.000 2.312 57 K HA 0.297 4.620 4.320 0.005 0.000 0.287 57 K C 0.952 177.328 176.600 -0.373 0.000 1.062 57 K CA -0.205 55.590 56.287 -0.820 0.000 0.934 57 K CB 0.880 32.605 32.500 -1.292 0.000 1.027 57 K HN 0.685 nan 8.250 nan 0.000 0.478 58 I N 1.304 121.693 120.570 -0.301 0.000 3.708 58 I HA 0.341 4.513 4.170 0.005 0.000 0.302 58 I C 0.096 176.314 176.117 0.168 0.000 1.255 58 I CA -0.476 60.812 61.300 -0.019 0.000 1.362 58 I CB -1.196 36.816 38.000 0.020 0.000 1.100 58 I HN 0.734 nan 8.210 nan 0.000 0.434 59 W N -0.676 120.514 121.300 -0.182 0.000 3.248 59 W HA 0.636 5.297 4.660 0.003 0.000 0.311 59 W C -2.283 174.152 176.519 -0.140 0.000 1.258 59 W CA -1.146 56.136 57.345 -0.106 0.000 1.191 59 W CB 0.676 30.119 29.460 -0.027 0.000 1.389 59 W HN -0.037 nan 8.180 nan 0.000 0.561 60 D N 1.166 121.583 120.400 0.029 0.000 2.256 60 D HA 0.412 5.055 4.640 0.005 0.000 0.240 60 D C 1.317 177.639 176.300 0.037 0.000 1.062 60 D CA 0.468 54.407 54.000 -0.102 0.000 0.832 60 D CB 2.214 42.992 40.800 -0.037 0.000 1.135 60 D HN 0.578 nan 8.370 nan 0.000 0.484 61 S N 2.358 117.986 115.700 -0.120 0.000 2.423 61 S HA -0.109 4.363 4.470 0.005 0.000 0.231 61 S C 1.668 176.323 174.600 0.092 0.000 1.014 61 S CA 2.153 60.374 58.200 0.034 0.000 0.965 61 S CB -0.382 62.774 63.200 -0.074 0.000 0.785 61 S HN 0.698 nan 8.310 nan 0.000 0.495 62 T N -0.712 113.869 114.554 0.046 0.000 2.983 62 T HA 0.407 4.760 4.350 0.005 0.000 0.250 62 T C 2.194 176.927 174.700 0.056 0.000 1.037 62 T CA 2.062 64.192 62.100 0.049 0.000 1.142 62 T CB -1.114 67.771 68.868 0.028 0.000 0.876 62 T HN 0.435 nan 8.240 nan 0.000 0.455 63 T N 0.144 114.730 114.554 0.054 0.000 2.732 63 T HA 0.395 4.748 4.350 0.005 0.000 0.261 63 T C 2.212 176.958 174.700 0.076 0.000 1.040 63 T CA 1.881 64.013 62.100 0.053 0.000 1.145 63 T CB -0.547 68.345 68.868 0.040 0.000 0.866 63 T HN 1.475 nan 8.240 nan 0.000 0.427 64 G N 0.783 109.655 108.800 0.120 0.000 2.138 64 G HA2 -0.134 3.829 3.960 0.005 0.000 0.193 64 G HA3 -0.134 3.829 3.960 0.005 0.000 0.193 64 G C -0.151 174.823 174.900 0.123 0.000 0.998 64 G CA 0.025 45.207 45.100 0.138 0.000 0.668 64 G HN 0.689 nan 8.290 nan 0.000 0.516 65 N N -0.346 118.434 118.700 0.132 0.000 2.430 65 N HA 0.614 5.357 4.740 0.005 0.000 0.298 65 N C -0.229 175.382 175.510 0.168 0.000 1.130 65 N CA -0.323 52.791 53.050 0.107 0.000 0.894 65 N CB 2.510 41.035 38.487 0.063 0.000 1.209 65 N HN 0.070 nan 8.380 nan 0.000 0.503 66 V N 0.786 120.782 119.914 0.137 0.000 2.581 66 V HA 0.534 4.657 4.120 0.005 0.000 0.303 66 V C 0.532 176.715 176.094 0.148 0.000 1.041 66 V CA -0.971 61.444 62.300 0.190 0.000 0.907 66 V CB 1.408 33.332 31.823 0.168 0.000 0.994 66 V HN 0.789 nan 8.190 nan 0.000 0.442 67 A N 2.608 125.543 122.820 0.192 0.000 2.346 67 A HA 0.801 5.123 4.320 0.005 0.000 0.252 67 A C 0.496 178.203 177.584 0.205 0.000 1.089 67 A CA 0.444 52.578 52.037 0.163 0.000 0.797 67 A CB 0.194 19.295 19.000 0.168 0.000 1.047 67 A HN 1.402 nan 8.150 nan 0.000 0.494 68 S N -0.221 115.549 115.700 0.115 0.000 2.532 68 S HA 0.746 5.219 4.470 0.005 0.000 0.299 68 S C -0.468 174.166 174.600 0.056 0.000 1.105 68 S CA -0.586 57.609 58.200 -0.008 0.000 1.018 68 S CB 0.580 63.678 63.200 -0.170 0.000 1.021 68 S HN 1.549 nan 8.310 nan 0.000 0.483 69 F N -0.180 119.754 119.950 -0.027 0.000 2.629 69 F HA 0.909 5.439 4.527 0.005 0.000 0.316 69 F C -0.587 175.090 175.800 -0.205 0.000 1.081 69 F CA -1.186 56.687 58.000 -0.211 0.000 0.954 69 F CB 1.478 40.331 39.000 -0.244 0.000 1.337 69 F HN 0.548 nan 8.300 nan 0.000 0.474 70 E N 0.662 120.689 120.200 -0.288 0.000 2.304 70 E HA 0.461 4.814 4.350 0.005 0.000 0.277 70 E C -1.938 174.550 176.600 -0.187 0.000 0.898 70 E CA -0.586 55.669 56.400 -0.242 0.000 0.764 70 E CB 2.326 31.890 29.700 -0.226 0.000 1.216 70 E HN 0.942 nan 8.360 nan 0.000 0.419 71 T N 3.345 117.904 114.554 0.008 0.000 2.912 71 T HA 0.628 4.981 4.350 0.005 0.000 0.299 71 T C -1.271 173.542 174.700 0.188 0.000 1.052 71 T CA -0.557 61.645 62.100 0.170 0.000 0.996 71 T CB 0.954 70.148 68.868 0.544 0.000 1.070 71 T HN 0.489 nan 8.240 nan 0.000 0.465 72 R N 2.404 123.064 120.500 0.266 0.000 2.807 72 R HA 0.853 5.196 4.340 0.005 0.000 0.276 72 R C -1.344 175.257 176.300 0.501 0.000 0.979 72 R CA -0.831 55.379 56.100 0.183 0.000 0.928 72 R CB 1.849 32.184 30.300 0.059 0.000 1.191 72 R HN 0.665 nan 8.270 nan 0.000 0.471 73 F N -2.417 117.687 119.950 0.258 0.000 2.725 73 F HA 0.534 5.064 4.527 0.005 0.000 0.309 73 F C -1.431 174.446 175.800 0.129 0.000 1.132 73 F CA -0.963 57.218 58.000 0.303 0.000 0.957 73 F CB 1.439 40.657 39.000 0.362 0.000 1.286 73 F HN 0.260 nan 8.300 nan 0.000 0.440 74 S N 2.122 118.040 115.700 0.364 0.000 2.472 74 S HA 0.844 5.317 4.470 0.005 0.000 0.303 74 S C -1.191 173.585 174.600 0.293 0.000 1.099 74 S CA -0.583 57.690 58.200 0.121 0.000 1.077 74 S CB 1.303 64.560 63.200 0.095 0.000 1.031 74 S HN 0.741 nan 8.310 nan 0.000 0.487 75 F N 0.635 120.665 119.950 0.133 0.000 2.613 75 F HA 0.835 5.366 4.527 0.006 0.000 0.314 75 F C -0.979 174.893 175.800 0.120 0.000 1.075 75 F CA -1.396 56.688 58.000 0.140 0.000 0.945 75 F CB 1.226 40.302 39.000 0.126 0.000 1.310 75 F HN 0.444 nan 8.300 nan 0.000 0.467 76 N N 2.105 121.111 118.700 0.511 0.000 2.461 76 N HA 0.502 5.245 4.740 0.005 0.000 0.284 76 N C -2.078 173.665 175.510 0.388 0.000 1.049 76 N CA -0.447 52.831 53.050 0.380 0.000 0.889 76 N CB 1.283 39.901 38.487 0.218 0.000 1.365 76 N HN 0.769 nan 8.380 nan 0.000 0.499 77 I N 2.506 123.331 120.570 0.425 0.000 2.389 77 I HA 0.323 4.496 4.170 0.005 0.000 0.288 77 I C -0.359 175.869 176.117 0.185 0.000 0.999 77 I CA -0.505 60.975 61.300 0.300 0.000 1.129 77 I CB 1.899 40.120 38.000 0.369 0.000 1.288 77 I HN 0.398 nan 8.210 nan 0.000 0.444 78 T N 5.641 120.248 114.554 0.088 0.000 2.792 78 T HA 0.367 4.720 4.350 0.005 0.000 0.280 78 T C -0.493 174.210 174.700 0.005 0.000 0.990 78 T CA -0.681 61.444 62.100 0.042 0.000 0.960 78 T CB 1.340 70.219 68.868 0.018 0.000 0.939 78 T HN 0.458 nan 8.240 nan 0.000 0.439 79 Q N 3.378 123.184 119.800 0.010 0.000 2.425 79 Q HA 0.244 4.587 4.340 0.005 0.000 0.254 79 Q C -1.865 174.109 176.000 -0.043 0.000 1.032 79 Q CA -2.071 53.738 55.803 0.011 0.000 0.798 79 Q CB 1.555 30.319 28.738 0.043 0.000 1.210 79 Q HN 0.370 nan 8.270 nan 0.000 0.491 80 P HA -0.177 nan 4.420 nan 0.000 0.215 80 P C -0.607 176.452 177.300 -0.401 0.000 1.157 80 P CA 1.446 64.309 63.100 -0.395 0.000 0.863 80 P CB 0.186 31.419 31.700 -0.778 0.000 0.787 81 Y N -2.445 117.853 120.300 -0.003 0.000 2.519 81 Y HA 0.650 5.203 4.550 0.005 0.000 0.324 81 Y C 1.485 177.381 175.900 -0.005 0.000 1.214 81 Y CA -0.993 57.103 58.100 -0.005 0.000 1.260 81 Y CB 0.238 38.691 38.460 -0.010 0.000 1.311 81 Y HN -0.245 nan 8.280 nan 0.000 0.505 82 A N -0.247 122.674 122.820 0.167 0.000 2.167 82 A HA 0.457 4.780 4.320 0.005 0.000 0.208 82 A C -0.008 177.615 177.584 0.065 0.000 1.198 82 A CA 0.827 52.917 52.037 0.088 0.000 0.863 82 A CB -0.419 18.616 19.000 0.057 0.000 0.904 82 A HN 0.903 nan 8.150 nan 0.000 0.484 83 Y N 0.515 120.852 120.300 0.061 0.000 2.441 83 Y HA 0.630 5.183 4.550 0.005 0.000 0.334 83 Y C -3.060 172.808 175.900 -0.053 0.000 1.061 83 Y CA -2.633 55.469 58.100 0.004 0.000 1.032 83 Y CB 0.276 38.736 38.460 -0.001 0.000 1.266 83 Y HN 0.181 nan 8.280 nan 0.000 0.441 84 P HA 0.241 nan 4.420 nan 0.000 0.272 84 P C -0.647 176.619 177.300 -0.057 0.000 1.230 84 P CA -0.005 63.037 63.100 -0.097 0.000 0.788 84 P CB 1.292 32.893 31.700 -0.165 0.000 0.949 85 E N 1.881 122.067 120.200 -0.023 0.000 2.458 85 E HA 0.056 4.408 4.350 0.005 0.000 0.264 85 E C -1.772 174.815 176.600 -0.021 0.000 1.097 85 E CA -0.521 55.895 56.400 0.027 0.000 0.973 85 E CB -0.395 29.378 29.700 0.121 0.000 0.963 85 E HN 0.404 nan 8.360 nan 0.000 0.451 86 P HA 0.398 nan 4.420 nan 0.000 0.282 86 P C -1.536 175.758 177.300 -0.010 0.000 1.259 86 P CA -0.440 62.671 63.100 0.019 0.000 0.826 86 P CB 1.614 33.357 31.700 0.072 0.000 1.064 87 A N 1.143 123.941 122.820 -0.036 0.000 2.601 87 A HA 0.497 4.820 4.320 0.005 0.000 0.291 87 A C -0.549 177.081 177.584 0.077 0.000 1.075 87 A CA -0.343 51.674 52.037 -0.033 0.000 0.671 87 A CB 0.620 19.380 19.000 -0.399 0.000 1.277 87 A HN 0.386 nan 8.150 nan 0.000 0.417 88 D N -0.966 119.517 120.400 0.137 0.000 2.597 88 D HA 0.459 5.102 4.640 0.005 0.000 0.261 88 D C 0.748 177.121 176.300 0.120 0.000 1.023 88 D CA 1.562 55.629 54.000 0.112 0.000 0.927 88 D CB 1.021 41.856 40.800 0.059 0.000 1.168 88 D HN 1.206 nan 8.370 nan 0.000 0.491 89 G N -0.400 108.431 108.800 0.052 0.000 2.324 89 G HA2 0.399 4.362 3.960 0.005 0.000 0.293 89 G HA3 0.399 4.362 3.960 0.005 0.000 0.293 89 G C -2.342 172.367 174.900 -0.319 0.000 1.297 89 G CA -0.802 44.272 45.100 -0.044 0.000 0.853 89 G HN 0.161 nan 8.290 nan 0.000 0.535 90 L N -0.729 120.365 121.223 -0.215 0.000 2.388 90 L HA 1.064 5.407 4.340 0.005 0.000 0.264 90 L C 0.094 176.993 176.870 0.048 0.000 0.998 90 L CA 0.698 55.377 54.840 -0.268 0.000 0.817 90 L CB 1.969 43.755 42.059 -0.454 0.000 1.338 90 L HN 1.921 nan 8.230 nan 0.000 0.414 91 T N 1.386 115.978 114.554 0.063 0.000 2.957 91 T HA 0.502 4.855 4.350 0.005 0.000 0.336 91 T C -1.276 173.588 174.700 0.273 0.000 1.462 91 T CA -0.345 61.906 62.100 0.252 0.000 1.073 91 T CB 0.429 69.417 68.868 0.200 0.000 1.319 91 T HN 0.719 nan 8.240 nan 0.000 0.485 92 F N 4.170 124.272 119.950 0.254 0.000 2.379 92 F HA 0.848 5.379 4.527 0.006 0.000 0.332 92 F C -0.659 175.332 175.800 0.319 0.000 1.096 92 F CA -0.983 57.126 58.000 0.181 0.000 1.105 92 F CB 0.674 39.888 39.000 0.357 0.000 1.189 92 F HN 0.723 nan 8.300 nan 0.000 0.515 93 F N 3.616 123.160 119.950 -0.677 0.000 2.693 93 F HA 0.717 5.248 4.527 0.007 0.000 0.309 93 F C -2.078 173.500 175.800 -0.369 0.000 1.129 93 F CA -1.582 56.229 58.000 -0.316 0.000 0.948 93 F CB 1.475 40.349 39.000 -0.210 0.000 1.315 93 F HN 0.366 nan 8.300 nan 0.000 0.447 94 M N 3.934 123.615 119.600 0.134 0.000 2.263 94 M HA 0.688 5.171 4.480 0.005 0.000 0.295 94 M C -1.217 175.290 176.300 0.344 0.000 1.028 94 M CA -0.981 54.342 55.300 0.038 0.000 0.921 94 M CB 2.327 34.924 32.600 -0.004 0.000 1.601 94 M HN 0.714 nan 8.290 nan 0.000 0.440 95 V N 0.827 120.894 119.914 0.255 0.000 3.102 95 V HA 0.819 4.942 4.120 0.005 0.000 0.312 95 V C -3.114 173.117 176.094 0.228 0.000 1.135 95 V CA -2.513 59.985 62.300 0.329 0.000 1.022 95 V CB 1.866 33.846 31.823 0.261 0.000 1.056 95 V HN 0.533 nan 8.190 nan 0.000 0.436 96 P HA 0.442 nan 4.420 nan 0.000 0.274 96 P C -2.799 174.578 177.300 0.128 0.000 1.246 96 P CA -1.385 61.836 63.100 0.201 0.000 0.795 96 P CB -0.145 31.694 31.700 0.231 0.000 1.006 97 P HA 0.116 nan 4.420 nan 0.000 0.272 97 P C 0.110 177.435 177.300 0.041 0.000 1.223 97 P CA 0.860 63.991 63.100 0.053 0.000 0.784 97 P CB -0.403 31.309 31.700 0.020 0.000 0.923 98 N N -1.367 117.346 118.700 0.021 0.000 2.696 98 N HA -0.018 4.724 4.740 0.005 0.000 0.256 98 N C 0.091 175.617 175.510 0.026 0.000 1.031 98 N CA 0.922 53.980 53.050 0.013 0.000 0.730 98 N CB -2.401 36.087 38.487 0.002 0.000 0.894 98 N HN 0.850 nan 8.380 nan 0.000 0.544 99 S N 0.344 116.064 115.700 0.032 0.000 2.566 99 S HA 0.934 5.407 4.470 0.005 0.000 0.298 99 S C -1.060 173.545 174.600 0.008 0.000 1.083 99 S CA -0.733 57.486 58.200 0.031 0.000 0.978 99 S CB 0.955 64.187 63.200 0.054 0.000 1.073 99 S HN 0.780 nan 8.310 nan 0.000 0.491 100 P HA 0.503 nan 4.420 nan 0.000 0.272 100 P C -0.369 176.901 177.300 -0.050 0.000 1.240 100 P CA -0.095 62.992 63.100 -0.021 0.000 0.791 100 P CB 0.064 31.754 31.700 -0.016 0.000 0.978 101 Q N 0.633 120.399 119.800 -0.057 0.000 2.259 101 Q HA 0.534 4.876 4.340 0.005 0.000 0.246 101 Q C 0.683 176.622 176.000 -0.101 0.000 0.920 101 Q CA -0.201 55.545 55.803 -0.095 0.000 0.895 101 Q CB 0.334 29.028 28.738 -0.073 0.000 1.220 101 Q HN 0.772 nan 8.270 nan 0.000 0.439 102 G N 0.874 109.578 108.800 -0.161 0.000 2.599 102 G HA2 0.413 4.376 3.960 0.005 0.000 0.264 102 G HA3 0.413 4.376 3.960 0.005 0.000 0.264 102 G C -0.150 174.721 174.900 -0.048 0.000 1.200 102 G CA -0.352 44.676 45.100 -0.120 0.000 0.896 102 G HN 0.671 nan 8.290 nan 0.000 0.536 103 E N 0.044 120.251 120.200 0.011 0.000 2.392 103 E HA 0.061 4.414 4.350 0.005 0.000 0.256 103 E C 0.449 177.096 176.600 0.078 0.000 1.145 103 E CA -0.188 56.249 56.400 0.062 0.000 0.929 103 E CB 0.660 30.425 29.700 0.108 0.000 0.998 103 E HN 0.487 nan 8.360 nan 0.000 0.442 104 D N -0.012 120.472 120.400 0.140 0.000 2.325 104 D HA 0.166 4.809 4.640 0.005 0.000 0.262 104 D C 1.175 177.552 176.300 0.128 0.000 1.263 104 D CA 0.295 54.392 54.000 0.162 0.000 1.020 104 D CB -0.118 40.836 40.800 0.255 0.000 1.117 104 D HN 0.584 nan 8.370 nan 0.000 0.545 105 G N -0.153 108.694 108.800 0.079 0.000 2.698 105 G HA2 -0.390 3.573 3.960 0.005 0.000 0.337 105 G HA3 -0.390 3.573 3.960 0.005 0.000 0.337 105 G C 1.251 176.114 174.900 -0.062 0.000 1.286 105 G CA 1.531 46.540 45.100 -0.151 0.000 1.000 105 G HN 0.689 nan 8.290 nan 0.000 0.547 106 G N 0.132 108.879 108.800 -0.089 0.000 2.550 106 G HA2 -0.288 3.675 3.960 0.005 0.000 0.222 106 G HA3 -0.288 3.675 3.960 0.005 0.000 0.222 106 G C 1.356 176.415 174.900 0.265 0.000 1.113 106 G CA 1.494 46.700 45.100 0.177 0.000 0.748 106 G HN 0.725 nan 8.290 nan 0.000 0.585 107 N N 0.490 119.297 118.700 0.179 0.000 2.449 107 N HA 0.100 4.843 4.740 0.005 0.000 0.191 107 N C 0.735 176.330 175.510 0.142 0.000 1.161 107 N CA 0.282 53.432 53.050 0.167 0.000 0.863 107 N CB 0.250 38.817 38.487 0.132 0.000 0.980 107 N HN 0.314 nan 8.380 nan 0.000 0.458 108 L N -0.524 120.753 121.223 0.090 0.000 4.137 108 L HA -0.285 4.058 4.340 0.005 0.000 0.421 108 L C 0.895 177.725 176.870 -0.067 0.000 1.162 108 L CA 0.536 55.390 54.840 0.022 0.000 0.978 108 L CB -2.412 39.679 42.059 0.053 0.000 1.957 108 L HN 0.332 nan 8.230 nan 0.000 0.978 109 G N -1.854 106.911 108.800 -0.059 0.000 2.249 109 G HA2 -0.231 3.732 3.960 0.005 0.000 0.273 109 G HA3 -0.231 3.732 3.960 0.005 0.000 0.273 109 G C 0.453 175.168 174.900 -0.308 0.000 1.036 109 G CA 0.346 45.364 45.100 -0.137 0.000 0.824 109 G HN 0.368 nan 8.290 nan 0.000 0.504 110 V N -1.895 117.831 119.914 -0.313 0.000 3.102 110 V HA 0.448 4.570 4.120 0.005 0.000 0.225 110 V C 0.881 176.614 176.094 -0.602 0.000 1.301 110 V CA 0.893 62.815 62.300 -0.631 0.000 1.308 110 V CB -0.096 31.227 31.823 -0.834 0.000 1.129 110 V HN 0.204 nan 8.190 nan 0.000 0.502 111 F N 1.083 120.940 119.950 -0.154 0.000 2.440 111 F HA 0.769 5.297 4.527 0.002 0.000 0.328 111 F C 0.400 176.141 175.800 -0.099 0.000 1.070 111 F CA -0.501 57.423 58.000 -0.126 0.000 1.011 111 F CB 0.785 39.693 39.000 -0.154 0.000 1.226 111 F HN -0.018 nan 8.300 nan 0.000 0.491 112 K N 0.694 121.162 120.400 0.113 0.000 2.385 112 K HA 0.620 4.943 4.320 0.005 0.000 0.248 112 K C -2.528 174.088 176.600 0.026 0.000 0.955 112 K CA -1.696 54.621 56.287 0.050 0.000 0.816 112 K CB 0.532 33.047 32.500 0.025 0.000 1.250 112 K HN 0.386 nan 8.250 nan 0.000 0.434 113 P HA 0.016 nan 4.420 nan 0.000 0.211 113 P C -1.254 176.038 177.300 -0.013 0.000 1.179 113 P CA 1.614 64.707 63.100 -0.011 0.000 0.910 113 P CB -0.987 30.726 31.700 0.022 0.000 0.785 114 P HA 0.260 nan 4.420 nan 0.000 0.264 114 P C 0.166 177.465 177.300 -0.001 0.000 1.193 114 P CA 0.412 63.513 63.100 0.001 0.000 0.763 114 P CB -0.552 31.153 31.700 0.008 0.000 0.810 115 E N 1.885 122.080 120.200 -0.008 0.000 3.400 115 E HA 0.262 4.615 4.350 0.005 0.000 0.290 115 E C 1.497 178.100 176.600 0.005 0.000 1.464 115 E CA 0.670 57.066 56.400 -0.008 0.000 1.555 115 E CB -1.150 nan 29.700 nan 0.000 1.262 115 E HN 0.810 nan 8.360 nan 0.000 0.452 116 G N -0.565 108.242 108.800 0.012 0.000 2.559 116 G HA2 0.284 4.246 3.960 0.005 0.000 0.209 116 G HA3 0.284 4.246 3.960 0.005 0.000 0.209 116 G C 0.906 175.818 174.900 0.020 0.000 1.151 116 G CA 0.684 45.793 45.100 0.015 0.000 0.824 116 G HN 0.841 nan 8.290 nan 0.000 0.543 117 D N 0.321 120.735 120.400 0.024 0.000 2.414 117 D HA 0.415 5.058 4.640 0.005 0.000 0.242 117 D C -0.252 176.066 176.300 0.029 0.000 1.129 117 D CA -0.270 53.741 54.000 0.018 0.000 0.885 117 D CB 0.502 41.296 40.800 -0.009 0.000 1.198 117 D HN 0.286 nan 8.370 nan 0.000 0.437 118 N N 0.072 118.784 118.700 0.021 0.000 2.476 118 N HA 0.587 5.330 4.740 0.005 0.000 0.257 118 N C -0.926 174.588 175.510 0.008 0.000 0.970 118 N CA 0.105 53.150 53.050 -0.008 0.000 0.938 118 N CB 1.231 39.721 38.487 0.005 0.000 1.144 118 N HN 0.838 nan 8.380 nan 0.000 0.500 119 A N 2.462 125.276 122.820 -0.011 0.000 2.610 119 A HA 0.691 5.014 4.320 0.005 0.000 0.291 119 A C -1.985 175.745 177.584 0.244 0.000 1.086 119 A CA -0.719 51.373 52.037 0.093 0.000 0.677 119 A CB 0.762 19.656 19.000 -0.176 0.000 1.278 119 A HN 0.562 nan 8.150 nan 0.000 0.414 120 F N 0.317 120.451 119.950 0.305 0.000 2.576 120 F HA 0.833 5.363 4.527 0.004 0.000 0.313 120 F C -0.236 175.802 175.800 0.396 0.000 1.078 120 F CA 0.256 58.484 58.000 0.381 0.000 0.921 120 F CB 2.076 41.392 39.000 0.527 0.000 1.232 120 F HN 1.367 nan 8.300 nan 0.000 0.459 121 A N 3.714 126.235 122.820 -0.498 0.000 2.594 121 A HA 0.630 4.953 4.320 0.005 0.000 0.296 121 A C -2.280 175.170 177.584 -0.224 0.000 1.056 121 A CA -0.682 51.297 52.037 -0.096 0.000 0.693 121 A CB 1.262 20.376 19.000 0.191 0.000 1.278 121 A HN 0.672 nan 8.150 nan 0.000 0.408 122 V N 2.716 122.714 119.914 0.141 0.000 2.347 122 V HA 0.474 4.597 4.120 0.005 0.000 0.280 122 V C 0.112 176.272 176.094 0.111 0.000 1.021 122 V CA -0.120 62.237 62.300 0.096 0.000 0.847 122 V CB 1.093 33.078 31.823 0.270 0.000 0.990 122 V HN 0.995 nan 8.190 nan 0.000 0.444 123 E N 4.193 124.351 120.200 -0.069 0.000 2.212 123 E HA 0.645 4.998 4.350 0.005 0.000 0.270 123 E C -1.541 174.850 176.600 -0.349 0.000 0.956 123 E CA -0.767 55.612 56.400 -0.035 0.000 0.825 123 E CB 1.827 31.566 29.700 0.066 0.000 1.167 123 E HN 0.400 nan 8.360 nan 0.000 0.400 124 F N 1.254 121.268 119.950 0.107 0.000 2.449 124 F HA 0.211 4.740 4.527 0.004 0.000 0.344 124 F C -0.241 175.595 175.800 0.059 0.000 1.180 124 F CA -0.952 57.136 58.000 0.146 0.000 1.209 124 F CB 0.928 39.960 39.000 0.053 0.000 1.440 124 F HN 0.435 nan 8.300 nan 0.000 0.526 125 D N 1.392 121.804 120.400 0.020 0.000 2.401 125 D HA 0.059 4.702 4.640 0.005 0.000 0.254 125 D C 1.132 177.305 176.300 -0.211 0.000 1.192 125 D CA 0.444 54.346 54.000 -0.163 0.000 0.885 125 D CB 1.257 41.763 40.800 -0.491 0.000 1.147 125 D HN 0.530 nan 8.370 nan 0.000 0.478 126 T N 0.876 115.406 114.554 -0.040 0.000 3.054 126 T HA 0.161 4.514 4.350 0.005 0.000 0.255 126 T C 0.308 175.045 174.700 0.061 0.000 1.035 126 T CA -0.458 61.635 62.100 -0.011 0.000 0.941 126 T CB 0.068 68.995 68.868 0.099 0.000 1.026 126 T HN 0.225 nan 8.240 nan 0.000 0.533 127 F N 2.274 122.150 119.950 -0.124 0.000 2.547 127 F HA 0.512 5.041 4.527 0.003 0.000 0.316 127 F C -0.519 175.201 175.800 -0.133 0.000 1.121 127 F CA -1.657 56.276 58.000 -0.111 0.000 0.911 127 F CB 2.251 41.195 39.000 -0.093 0.000 1.179 127 F HN -0.051 nan 8.300 nan 0.000 0.443 128 Q N 5.114 124.275 119.800 -1.066 0.000 2.423 128 Q HA 0.271 4.614 4.340 0.005 0.000 0.235 128 Q C -0.758 174.580 176.000 -1.103 0.000 1.100 128 Q CA -0.280 55.022 55.803 -0.835 0.000 0.908 128 Q CB 0.061 28.501 28.738 -0.496 0.000 1.312 128 Q HN 0.753 nan 8.270 nan 0.000 0.497 129 N N 0.382 118.520 118.700 -0.937 0.000 2.332 129 N HA 0.046 4.788 4.740 0.005 0.000 0.282 129 N C 1.114 176.113 175.510 -0.851 0.000 1.288 129 N CA 0.561 53.022 53.050 -0.983 0.000 0.949 129 N CB 0.331 37.901 38.487 -1.528 0.000 1.108 129 N HN 0.610 nan 8.380 nan 0.000 0.542 130 T N -3.172 110.900 114.554 -0.803 0.000 2.962 130 T HA -0.108 4.245 4.350 0.005 0.000 0.270 130 T C 1.154 175.700 174.700 -0.256 0.000 1.088 130 T CA 1.046 62.906 62.100 -0.399 0.000 1.127 130 T CB -0.451 68.304 68.868 -0.188 0.000 0.883 130 T HN 0.760 nan 8.240 nan 0.000 0.493 131 W N 0.856 122.116 121.300 -0.067 0.000 3.220 131 W HA 0.539 5.202 4.660 0.004 0.000 0.328 131 W C -0.617 175.855 176.519 -0.079 0.000 1.205 131 W CA -1.357 55.946 57.345 -0.071 0.000 1.773 131 W CB -0.114 29.302 29.460 -0.073 0.000 1.086 131 W HN -0.106 nan 8.180 nan 0.000 0.622 132 D N 1.646 121.916 120.400 -0.217 0.000 2.294 132 D HA 0.318 4.961 4.640 0.005 0.000 0.250 132 D C -2.130 174.122 176.300 -0.080 0.000 1.058 132 D CA -1.334 52.638 54.000 -0.047 0.000 0.950 132 D CB 1.658 42.438 40.800 -0.034 0.000 1.158 132 D HN -0.183 nan 8.370 nan 0.000 0.453 133 P HA 0.215 nan 4.420 nan 0.000 0.301 133 P C -0.603 176.713 177.300 0.027 0.000 1.309 133 P CA -0.632 62.418 63.100 -0.083 0.000 0.782 133 P CB 0.729 32.330 31.700 -0.165 0.000 1.282 134 Q N -0.539 119.285 119.800 0.041 0.000 2.414 134 Q HA 0.230 4.573 4.340 0.005 0.000 0.288 134 Q C -0.102 176.048 176.000 0.251 0.000 1.086 134 Q CA 0.135 55.995 55.803 0.094 0.000 0.943 134 Q CB -0.066 28.707 28.738 0.059 0.000 1.282 134 Q HN 0.222 nan 8.270 nan 0.000 0.438 135 V N -1.333 118.650 119.914 0.116 0.000 3.019 135 V HA 0.686 4.809 4.120 0.005 0.000 0.317 135 V C -2.333 173.667 176.094 -0.158 0.000 1.094 135 V CA -2.400 59.872 62.300 -0.046 0.000 1.000 135 V CB 1.266 32.979 31.823 -0.184 0.000 1.060 135 V HN 0.726 nan 8.190 nan 0.000 0.443 136 P HA 0.438 nan 4.420 nan 0.000 0.278 136 P C -1.217 175.659 177.300 -0.707 0.000 1.258 136 P CA 0.132 62.847 63.100 -0.641 0.000 0.811 136 P CB 0.764 31.975 31.700 -0.815 0.000 1.063 137 H N -1.123 117.804 119.070 -0.239 0.000 3.008 137 H HA 0.559 5.118 4.556 0.004 0.000 0.354 137 H C -0.993 174.500 175.328 0.275 0.000 1.252 137 H CA -1.137 54.933 56.048 0.037 0.000 1.117 137 H CB 0.965 30.741 29.762 0.023 0.000 1.857 137 H HN 0.191 nan 8.280 nan 0.000 0.547 138 I N 1.126 121.931 120.570 0.392 0.000 2.392 138 I HA 0.475 4.648 4.170 0.005 0.000 0.295 138 I C 0.422 176.570 176.117 0.051 0.000 0.985 138 I CA -0.389 60.917 61.300 0.010 0.000 1.221 138 I CB 1.789 39.730 38.000 -0.098 0.000 1.366 138 I HN 0.752 nan 8.210 nan 0.000 0.467 139 G N 6.248 115.020 108.800 -0.046 0.000 2.620 139 G HA2 0.710 4.673 3.960 0.005 0.000 0.301 139 G HA3 0.710 4.673 3.960 0.005 0.000 0.301 139 G C -1.037 173.825 174.900 -0.063 0.000 1.347 139 G CA -0.493 44.606 45.100 -0.002 0.000 0.971 139 G HN 0.477 nan 8.290 nan 0.000 0.488 140 I N 2.144 122.685 120.570 -0.048 0.000 2.337 140 I HA 0.203 4.376 4.170 0.005 0.000 0.285 140 I C -0.936 175.114 176.117 -0.113 0.000 1.041 140 I CA -0.740 60.520 61.300 -0.068 0.000 1.199 140 I CB 1.439 39.461 38.000 0.036 0.000 1.370 140 I HN 0.230 nan 8.210 nan 0.000 0.470 141 D N 6.925 127.202 120.400 -0.204 0.000 2.359 141 D HA 0.237 4.879 4.640 0.005 0.000 0.230 141 D C -0.208 176.024 176.300 -0.113 0.000 1.118 141 D CA -0.127 53.772 54.000 -0.169 0.000 0.844 141 D CB 2.260 42.984 40.800 -0.125 0.000 1.059 141 D HN 0.070 nan 8.370 nan 0.000 0.493 142 V N 3.963 123.870 119.914 -0.013 0.000 2.257 142 V HA 0.173 4.295 4.120 0.005 0.000 0.269 142 V C 0.387 176.519 176.094 0.064 0.000 1.040 142 V CA -0.832 61.551 62.300 0.138 0.000 0.813 142 V CB 0.013 31.939 31.823 0.172 0.000 1.065 142 V HN 0.539 nan 8.190 nan 0.000 0.457 143 N N 1.732 120.526 118.700 0.156 0.000 2.776 143 N HA -0.176 4.567 4.740 0.005 0.000 0.250 143 N C -0.029 175.481 175.510 -0.001 0.000 1.112 143 N CA 1.505 54.634 53.050 0.132 0.000 0.733 143 N CB -0.748 37.740 38.487 0.002 0.000 1.097 143 N HN 0.836 nan 8.380 nan 0.000 0.558 144 S N -1.523 113.997 115.700 -0.300 0.000 2.580 144 S HA 0.410 4.883 4.470 0.005 0.000 0.281 144 S C 0.840 174.691 174.600 -1.250 0.000 1.129 144 S CA -0.213 57.587 58.200 -0.667 0.000 0.862 144 S CB 0.586 63.558 63.200 -0.380 0.000 1.090 144 S HN 0.080 nan 8.310 nan 0.000 0.451 145 I N 1.775 121.559 120.570 -1.311 0.000 3.176 145 I HA 0.152 4.325 4.170 0.005 0.000 0.275 145 I C 0.842 176.519 176.117 -0.733 0.000 1.298 145 I CA 0.223 60.846 61.300 -1.128 0.000 1.445 145 I CB -1.308 36.102 38.000 -0.983 0.000 1.075 145 I HN 0.529 nan 8.210 nan 0.000 0.482 146 V N 2.262 121.798 119.914 -0.631 0.000 2.372 146 V HA 0.236 4.358 4.120 0.005 0.000 0.261 146 V C 0.737 176.694 176.094 -0.229 0.000 1.055 146 V CA -0.380 61.716 62.300 -0.341 0.000 0.930 146 V CB 0.146 31.815 31.823 -0.256 0.000 1.031 146 V HN 0.498 nan 8.190 nan 0.000 0.479 147 S N 3.478 119.093 115.700 -0.142 0.000 2.549 147 S HA 0.026 4.499 4.470 0.005 0.000 0.286 147 S C 1.446 175.999 174.600 -0.078 0.000 1.314 147 S CA 0.076 58.212 58.200 -0.106 0.000 1.062 147 S CB 0.967 64.126 63.200 -0.069 0.000 0.865 147 S HN 1.004 nan 8.310 nan 0.000 0.498 148 S N 1.087 116.755 115.700 -0.053 0.000 2.489 148 S HA 0.148 4.621 4.470 0.005 0.000 0.228 148 S C 0.448 175.041 174.600 -0.011 0.000 0.995 148 S CA 0.386 58.571 58.200 -0.025 0.000 0.934 148 S CB -0.025 63.177 63.200 0.004 0.000 0.771 148 S HN 0.516 nan 8.310 nan 0.000 0.522 149 K N 1.442 121.834 120.400 -0.013 0.000 2.543 149 K HA 0.427 4.750 4.320 0.005 0.000 0.255 149 K C -1.254 175.335 176.600 -0.018 0.000 0.934 149 K CA -0.007 56.278 56.287 -0.003 0.000 0.810 149 K CB 2.267 34.783 32.500 0.026 0.000 1.315 149 K HN 0.393 nan 8.250 nan 0.000 0.433 150 T N -0.530 114.008 114.554 -0.027 0.000 2.883 150 T HA 0.756 5.109 4.350 0.005 0.000 0.301 150 T C -1.285 173.430 174.700 0.025 0.000 1.158 150 T CA -0.900 61.176 62.100 -0.039 0.000 1.007 150 T CB 1.737 70.489 68.868 -0.194 0.000 1.186 150 T HN 0.308 nan 8.240 nan 0.000 0.499 151 L N 1.947 123.225 121.223 0.093 0.000 2.516 151 L HA 0.434 4.777 4.340 0.005 0.000 0.267 151 L C -0.729 176.293 176.870 0.255 0.000 0.957 151 L CA -0.499 54.441 54.840 0.166 0.000 0.860 151 L CB 1.829 43.992 42.059 0.173 0.000 1.265 151 L HN 1.038 nan 8.230 nan 0.000 0.403 152 H N 5.041 124.197 119.070 0.144 0.000 2.803 152 H HA 0.376 4.934 4.556 0.005 0.000 0.330 152 H C -1.545 173.843 175.328 0.099 0.000 1.057 152 H CA 0.226 56.337 56.048 0.105 0.000 1.458 152 H CB 0.723 30.515 29.762 0.049 0.000 1.470 152 H HN 0.577 nan 8.280 nan 0.000 0.560 153 F N 2.235 121.810 119.950 -0.624 0.000 2.588 153 F HA 0.307 4.837 4.527 0.004 0.000 0.310 153 F C -0.803 174.660 175.800 -0.561 0.000 1.082 153 F CA -1.225 56.312 58.000 -0.771 0.000 0.929 153 F CB 1.328 39.668 39.000 -1.100 0.000 1.254 153 F HN 0.409 nan 8.300 nan 0.000 0.455 154 Q N 3.774 123.526 119.800 -0.080 0.000 2.344 154 Q HA 0.342 4.684 4.340 0.005 0.000 0.253 154 Q C -1.013 175.032 176.000 0.075 0.000 1.050 154 Q CA -0.864 54.937 55.803 -0.002 0.000 0.912 154 Q CB 1.056 29.904 28.738 0.182 0.000 1.258 154 Q HN 0.869 nan 8.270 nan 0.000 0.443 155 L N 3.951 125.139 121.223 -0.058 0.000 2.416 155 L HA 0.140 4.483 4.340 0.005 0.000 0.272 155 L C -0.463 176.281 176.870 -0.211 0.000 1.161 155 L CA 0.393 55.259 54.840 0.044 0.000 0.845 155 L CB 0.833 42.965 42.059 0.123 0.000 1.119 155 L HN 0.474 nan 8.230 nan 0.000 0.464 156 E N 4.494 124.349 120.200 -0.576 0.000 2.081 156 E HA 0.134 4.487 4.350 0.005 0.000 0.281 156 E C -0.614 175.891 176.600 -0.158 0.000 0.986 156 E CA -0.113 56.029 56.400 -0.431 0.000 0.796 156 E CB 0.517 29.820 29.700 -0.662 0.000 1.085 156 E HN 0.639 nan 8.360 nan 0.000 0.398 157 N N 0.958 119.619 118.700 -0.065 0.000 2.447 157 N HA 0.045 4.788 4.740 0.005 0.000 0.263 157 N C 1.023 176.545 175.510 0.019 0.000 1.226 157 N CA 0.762 53.815 53.050 0.004 0.000 0.906 157 N CB 0.286 38.771 38.487 -0.003 0.000 1.060 157 N HN 0.663 nan 8.380 nan 0.000 0.468 158 G N 2.025 110.862 108.800 0.063 0.000 2.166 158 G HA2 -0.231 3.731 3.960 0.005 0.000 0.260 158 G HA3 -0.231 3.731 3.960 0.005 0.000 0.260 158 G C 0.370 175.320 174.900 0.082 0.000 0.986 158 G CA 0.206 45.348 45.100 0.069 0.000 0.683 158 G HN 0.834 nan 8.290 nan 0.000 0.527 159 G N -1.364 107.492 108.800 0.093 0.000 2.462 159 G HA2 0.654 4.616 3.960 0.005 0.000 0.319 159 G HA3 0.654 4.616 3.960 0.005 0.000 0.319 159 G C -0.058 174.954 174.900 0.186 0.000 1.171 159 G CA -0.066 45.104 45.100 0.115 0.000 0.920 159 G HN 0.900 nan 8.290 nan 0.000 0.499 160 V N 0.876 120.882 119.914 0.153 0.000 2.432 160 V HA 0.535 4.658 4.120 0.005 0.000 0.271 160 V C 0.787 176.852 176.094 -0.049 0.000 1.046 160 V CA -0.598 61.741 62.300 0.065 0.000 0.945 160 V CB 0.492 32.347 31.823 0.054 0.000 0.992 160 V HN 0.952 nan 8.190 nan 0.000 0.471 161 A N 5.064 127.635 122.820 -0.415 0.000 2.306 161 A HA 0.634 4.957 4.320 0.005 0.000 0.314 161 A C 0.000 177.073 177.584 -0.851 0.000 1.164 161 A CA -0.719 50.706 52.037 -1.019 0.000 0.822 161 A CB 0.489 18.324 19.000 -1.943 0.000 1.130 161 A HN 0.793 nan 8.150 nan 0.000 0.496 162 N N 1.290 119.515 118.700 -0.790 0.000 2.443 162 N HA 0.444 5.187 4.740 0.005 0.000 0.269 162 N C -1.336 173.836 175.510 -0.564 0.000 0.985 162 N CA -0.158 52.572 53.050 -0.532 0.000 0.921 162 N CB 1.999 40.248 38.487 -0.397 0.000 1.195 162 N HN 0.343 nan 8.380 nan 0.000 0.492 163 V N 2.230 121.791 119.914 -0.588 0.000 2.667 163 V HA 0.539 4.661 4.120 0.005 0.000 0.308 163 V C -0.031 175.814 176.094 -0.416 0.000 1.048 163 V CA -0.662 61.286 62.300 -0.586 0.000 0.928 163 V CB 2.229 33.432 31.823 -1.034 0.000 1.004 163 V HN 0.269 nan 8.190 nan 0.000 0.444 164 V N 5.428 125.200 119.914 -0.237 0.000 2.623 164 V HA 0.540 4.663 4.120 0.005 0.000 0.304 164 V C -0.681 175.370 176.094 -0.072 0.000 1.054 164 V CA -0.330 61.889 62.300 -0.135 0.000 0.882 164 V CB 1.880 33.644 31.823 -0.098 0.000 1.002 164 V HN 0.689 nan 8.190 nan 0.000 0.424 165 I N 4.367 124.909 120.570 -0.047 0.000 2.439 165 I HA 0.516 4.689 4.170 0.005 0.000 0.283 165 I C -0.369 175.704 176.117 -0.074 0.000 1.023 165 I CA -0.461 60.836 61.300 -0.005 0.000 1.100 165 I CB 1.734 39.749 38.000 0.025 0.000 1.238 165 I HN 0.502 nan 8.210 nan 0.000 0.445 166 K N 5.643 125.978 120.400 -0.108 0.000 2.292 166 K HA 0.461 4.784 4.320 0.005 0.000 0.257 166 K C -1.796 174.662 176.600 -0.236 0.000 0.940 166 K CA -0.674 55.482 56.287 -0.219 0.000 0.811 166 K CB 1.855 34.264 32.500 -0.152 0.000 1.120 166 K HN 0.437 nan 8.250 nan 0.000 0.428 167 Y N 3.191 123.093 120.300 -0.663 0.000 2.338 167 Y HA 0.327 4.881 4.550 0.006 0.000 0.333 167 Y C -1.334 174.339 175.900 -0.378 0.000 0.968 167 Y CA -1.161 56.602 58.100 -0.561 0.000 1.123 167 Y CB 1.417 39.336 38.460 -0.903 0.000 1.165 167 Y HN 0.574 nan 8.280 nan 0.000 0.452 168 D N 5.340 125.285 120.400 -0.758 0.000 2.443 168 D HA 0.252 4.894 4.640 0.005 0.000 0.221 168 D C 1.218 177.043 176.300 -0.792 0.000 1.097 168 D CA 0.624 54.252 54.000 -0.620 0.000 0.865 168 D CB 1.681 42.281 40.800 -0.333 0.000 1.034 168 D HN 0.971 nan 8.370 nan 0.000 0.511 169 S N 5.295 120.575 115.700 -0.700 0.000 2.378 169 S HA -0.184 4.289 4.470 0.005 0.000 0.229 169 S C 0.082 174.536 174.600 -0.244 0.000 1.052 169 S CA 1.525 59.469 58.200 -0.428 0.000 1.084 169 S CB -1.102 62.002 63.200 -0.159 0.000 0.950 169 S HN 0.379 nan 8.310 nan 0.000 0.440 170 P HA -0.093 nan 4.420 nan 0.000 0.215 170 P C 1.317 178.554 177.300 -0.105 0.000 1.153 170 P CA 2.241 65.271 63.100 -0.117 0.000 0.853 170 P CB -0.492 31.146 31.700 -0.102 0.000 0.788 171 T N -4.743 109.728 114.554 -0.138 0.000 3.040 171 T HA 0.212 4.564 4.350 0.005 0.000 0.250 171 T C 0.817 175.476 174.700 -0.068 0.000 1.058 171 T CA -0.326 61.720 62.100 -0.090 0.000 0.988 171 T CB -0.563 68.255 68.868 -0.083 0.000 0.993 171 T HN 0.062 nan 8.240 nan 0.000 0.519 172 K N 0.868 121.193 120.400 -0.124 0.000 3.069 172 K HA -0.132 4.191 4.320 0.005 0.000 0.267 172 K C -0.604 176.090 176.600 0.156 0.000 1.082 172 K CA 0.360 56.670 56.287 0.038 0.000 0.782 172 K CB -1.979 30.590 32.500 0.116 0.000 1.230 172 K HN 0.573 nan 8.250 nan 0.000 0.488 173 I N 1.750 122.325 120.570 0.009 0.000 2.297 173 I HA 0.145 4.317 4.170 0.005 0.000 0.291 173 I C 0.079 176.304 176.117 0.179 0.000 1.033 173 I CA -0.922 60.425 61.300 0.079 0.000 1.253 173 I CB 0.740 38.737 38.000 -0.005 0.000 1.396 173 I HN 0.045 nan 8.210 nan 0.000 0.476 174 L N 7.876 129.258 121.223 0.264 0.000 2.275 174 L HA 0.450 4.793 4.340 0.005 0.000 0.288 174 L C -0.492 176.468 176.870 0.150 0.000 1.046 174 L CA 0.175 55.174 54.840 0.265 0.000 0.805 174 L CB 1.025 43.252 42.059 0.280 0.000 1.193 174 L HN 0.546 nan 8.230 nan 0.000 0.426 175 N N 3.423 122.179 118.700 0.094 0.000 2.238 175 N HA 0.705 5.448 4.740 0.005 0.000 0.302 175 N C -1.895 173.649 175.510 0.057 0.000 1.072 175 N CA -0.511 52.575 53.050 0.059 0.000 0.792 175 N CB 2.125 40.620 38.487 0.014 0.000 1.425 175 N HN 0.325 nan 8.380 nan 0.000 0.478 176 V N 2.505 122.453 119.914 0.057 0.000 2.525 176 V HA 0.499 4.621 4.120 0.005 0.000 0.299 176 V C -0.768 175.349 176.094 0.038 0.000 1.034 176 V CA -0.771 61.561 62.300 0.054 0.000 0.863 176 V CB 1.621 33.482 31.823 0.063 0.000 0.999 176 V HN 0.477 nan 8.190 nan 0.000 0.423 177 V N 5.997 125.915 119.914 0.007 0.000 2.409 177 V HA 0.547 4.670 4.120 0.005 0.000 0.291 177 V C -0.641 175.418 176.094 -0.058 0.000 1.020 177 V CA -0.595 61.697 62.300 -0.014 0.000 0.848 177 V CB 1.782 33.580 31.823 -0.042 0.000 0.990 177 V HN 0.668 nan 8.190 nan 0.000 0.430 178 L N 5.149 126.350 121.223 -0.037 0.000 2.333 178 L HA 0.975 5.318 4.340 0.005 0.000 0.280 178 L C -0.163 176.583 176.870 -0.206 0.000 1.004 178 L CA -0.358 54.383 54.840 -0.165 0.000 0.820 178 L CB 1.283 43.273 42.059 -0.116 0.000 1.247 178 L HN 0.768 nan 8.230 nan 0.000 0.416 179 A N 4.556 127.094 122.820 -0.470 0.000 2.422 179 A HA 0.756 5.079 4.320 0.005 0.000 0.302 179 A C -1.594 175.552 177.584 -0.731 0.000 1.041 179 A CA -0.338 51.419 52.037 -0.466 0.000 0.708 179 A CB 0.806 19.546 19.000 -0.434 0.000 1.257 179 A HN 0.565 nan 8.150 nan 0.000 0.414 180 F N 1.934 121.750 119.950 -0.224 0.000 2.311 180 F HA 0.330 4.859 4.527 0.004 0.000 0.371 180 F C 1.197 176.923 175.800 -0.124 0.000 1.083 180 F CA 0.034 57.932 58.000 -0.170 0.000 1.113 180 F CB 1.167 40.161 39.000 -0.011 0.000 1.349 180 F HN 0.891 nan 8.300 nan 0.000 0.470 181 H N 0.039 119.160 119.070 0.085 0.000 2.357 181 H HA -0.155 4.404 4.556 0.005 0.000 0.301 181 H C 2.206 177.576 175.328 0.069 0.000 1.082 181 H CA 1.531 57.609 56.048 0.050 0.000 1.342 181 H CB 0.218 29.984 29.762 0.006 0.000 1.389 181 H HN 0.560 nan 8.280 nan 0.000 0.511 182 S N 0.262 116.086 115.700 0.205 0.000 2.520 182 S HA -0.101 4.372 4.470 0.005 0.000 0.249 182 S C 1.614 176.278 174.600 0.106 0.000 0.983 182 S CA 1.266 59.546 58.200 0.133 0.000 0.958 182 S CB -0.241 63.027 63.200 0.113 0.000 0.750 182 S HN 0.194 nan 8.310 nan 0.000 0.527 183 V N -0.710 119.280 119.914 0.127 0.000 3.497 183 V HA 0.510 4.633 4.120 0.005 0.000 0.272 183 V C 1.389 177.536 176.094 0.089 0.000 1.474 183 V CA 0.073 62.429 62.300 0.092 0.000 1.025 183 V CB -0.151 31.720 31.823 0.079 0.000 0.820 183 V HN 0.621 nan 8.190 nan 0.000 0.437 184 G N 2.485 111.351 108.800 0.111 0.000 2.203 184 G HA2 -0.186 3.777 3.960 0.005 0.000 0.231 184 G HA3 -0.186 3.777 3.960 0.005 0.000 0.231 184 G C 0.155 175.084 174.900 0.048 0.000 1.058 184 G CA 0.339 45.487 45.100 0.081 0.000 0.781 184 G HN 0.790 nan 8.290 nan 0.000 0.496 185 T N -2.578 112.014 114.554 0.063 0.000 2.856 185 T HA 0.791 5.144 4.350 0.005 0.000 0.283 185 T C -0.415 174.197 174.700 -0.147 0.000 1.008 185 T CA -0.742 61.335 62.100 -0.038 0.000 0.997 185 T CB 3.232 72.151 68.868 0.086 0.000 0.992 185 T HN 0.964 nan 8.240 nan 0.000 0.454 186 V N 2.705 122.400 119.914 -0.365 0.000 2.760 186 V HA 0.527 4.650 4.120 0.005 0.000 0.309 186 V C -1.593 174.187 176.094 -0.524 0.000 1.077 186 V CA -1.013 61.097 62.300 -0.315 0.000 0.910 186 V CB 1.637 33.369 31.823 -0.151 0.000 1.008 186 V HN 0.950 nan 8.190 nan 0.000 0.424 187 Y N 1.427 121.729 120.300 0.004 0.000 2.391 187 Y HA 0.689 5.242 4.550 0.005 0.000 0.341 187 Y C 0.297 176.202 175.900 0.008 0.000 0.965 187 Y CA -0.614 57.508 58.100 0.037 0.000 1.067 187 Y CB 2.389 40.883 38.460 0.057 0.000 1.199 187 Y HN 0.574 nan 8.280 nan 0.000 0.450 188 T N 4.786 119.433 114.554 0.155 0.000 2.879 188 T HA 0.657 5.010 4.350 0.005 0.000 0.290 188 T C -1.997 172.764 174.700 0.100 0.000 0.993 188 T CA -0.506 61.649 62.100 0.093 0.000 0.975 188 T CB 0.491 69.387 68.868 0.046 0.000 0.981 188 T HN 0.529 nan 8.240 nan 0.000 0.439 189 L N 4.783 126.056 121.223 0.083 0.000 2.410 189 L HA 0.879 5.222 4.340 0.005 0.000 0.270 189 L C -1.107 175.803 176.870 0.067 0.000 0.983 189 L CA -0.027 54.859 54.840 0.077 0.000 0.822 189 L CB 2.232 44.335 42.059 0.073 0.000 1.285 189 L HN 0.718 nan 8.230 nan 0.000 0.409 190 S N 4.242 119.981 115.700 0.065 0.000 2.540 190 S HA 0.680 5.153 4.470 0.005 0.000 0.275 190 S C -1.158 173.486 174.600 0.074 0.000 1.123 190 S CA -0.896 57.346 58.200 0.071 0.000 0.907 190 S CB 1.719 64.951 63.200 0.054 0.000 1.081 190 S HN 0.786 nan 8.310 nan 0.000 0.476 191 N N 0.968 119.726 118.700 0.097 0.000 2.610 191 N HA 0.463 5.206 4.740 0.005 0.000 0.264 191 N C -1.522 174.060 175.510 0.120 0.000 1.348 191 N CA -0.651 52.455 53.050 0.094 0.000 0.819 191 N CB 1.714 40.256 38.487 0.093 0.000 1.521 191 N HN 0.649 nan 8.380 nan 0.000 0.497 192 I N 1.845 122.477 120.570 0.103 0.000 2.441 192 I HA 0.232 4.405 4.170 0.005 0.000 0.287 192 I C -0.377 175.823 176.117 0.138 0.000 1.049 192 I CA -0.393 60.978 61.300 0.118 0.000 1.381 192 I CB 1.253 39.302 38.000 0.081 0.000 1.409 192 I HN 0.122 nan 8.210 nan 0.000 0.523 193 V N 5.388 125.409 119.914 0.179 0.000 2.623 193 V HA 0.174 4.297 4.120 0.005 0.000 0.304 193 V C -0.511 175.663 176.094 0.134 0.000 1.054 193 V CA -0.650 61.731 62.300 0.135 0.000 0.882 193 V CB 2.058 33.934 31.823 0.089 0.000 1.002 193 V HN 0.619 nan 8.190 nan 0.000 0.424 194 D N 4.459 124.910 120.400 0.085 0.000 2.564 194 D HA 0.269 4.912 4.640 0.005 0.000 0.226 194 D C 1.325 177.646 176.300 0.034 0.000 1.149 194 D CA -0.068 53.978 54.000 0.078 0.000 0.994 194 D CB 0.635 41.454 40.800 0.030 0.000 1.029 194 D HN 0.482 nan 8.370 nan 0.000 0.517 195 L N 1.993 123.240 121.223 0.040 0.000 2.054 195 L HA -0.364 3.979 4.340 0.005 0.000 0.220 195 L C 2.765 179.637 176.870 0.003 0.000 1.081 195 L CA 2.398 57.265 54.840 0.045 0.000 0.780 195 L CB -0.687 41.392 42.059 0.034 0.000 0.893 195 L HN 0.400 nan 8.230 nan 0.000 0.438 196 K N -0.119 120.172 120.400 -0.181 0.000 2.032 196 K HA -0.275 4.048 4.320 0.005 0.000 0.209 196 K C 1.871 178.166 176.600 -0.508 0.000 1.048 196 K CA 1.984 57.883 56.287 -0.647 0.000 0.927 196 K CB -1.027 31.134 32.500 -0.565 0.000 0.712 196 K HN 0.568 nan 8.250 nan 0.000 0.441 197 Q N -0.465 119.187 119.800 -0.248 0.000 2.297 197 Q HA -0.126 4.217 4.340 0.005 0.000 0.204 197 Q C 1.210 177.151 176.000 -0.100 0.000 0.962 197 Q CA 1.188 56.895 55.803 -0.160 0.000 0.879 197 Q CB 0.249 28.930 28.738 -0.094 0.000 0.947 197 Q HN 0.641 nan 8.270 nan 0.000 0.462 198 E N -0.761 119.400 120.200 -0.066 0.000 2.474 198 E HA 0.018 4.371 4.350 0.005 0.000 0.194 198 E C -0.389 176.054 176.600 -0.260 0.000 1.041 198 E CA 0.281 56.606 56.400 -0.125 0.000 0.874 198 E CB 0.478 30.112 29.700 -0.110 0.000 0.914 198 E HN 0.280 nan 8.360 nan 0.000 0.498 199 F N 0.869 120.827 119.950 0.013 0.000 2.576 199 F HA 0.210 4.740 4.527 0.005 0.000 0.365 199 F C -1.727 174.210 175.800 0.229 0.000 1.506 199 F CA -1.405 56.679 58.000 0.140 0.000 1.113 199 F CB 1.501 40.630 39.000 0.215 0.000 1.293 199 F HN -0.126 nan 8.300 nan 0.000 0.540 200 P HA -0.059 nan 4.420 nan 0.000 0.239 200 P C 0.329 177.868 177.300 0.398 0.000 1.184 200 P CA 1.110 64.368 63.100 0.264 0.000 0.760 200 P CB 0.383 32.131 31.700 0.080 0.000 0.884 201 N N -0.421 118.493 118.700 0.357 0.000 2.282 201 N HA 0.083 4.826 4.740 0.005 0.000 0.185 201 N C 0.765 176.441 175.510 0.277 0.000 1.099 201 N CA 0.486 53.702 53.050 0.276 0.000 0.878 201 N CB 0.630 39.233 38.487 0.193 0.000 0.993 201 N HN 0.186 nan 8.380 nan 0.000 0.481 202 S N 0.261 116.177 115.700 0.360 0.000 2.668 202 S HA 0.386 4.859 4.470 0.005 0.000 0.277 202 S C 0.393 175.076 174.600 0.138 0.000 1.170 202 S CA -0.618 57.729 58.200 0.245 0.000 0.994 202 S CB 1.169 64.518 63.200 0.249 0.000 1.051 202 S HN -0.043 nan 8.310 nan 0.000 0.484 203 E N 0.707 120.750 120.200 -0.261 0.000 2.418 203 E HA 0.014 4.367 4.350 0.005 0.000 0.197 203 E C -0.755 175.440 176.600 -0.675 0.000 1.026 203 E CA 0.677 56.489 56.400 -0.981 0.000 0.862 203 E CB 0.121 29.152 29.700 -1.115 0.000 0.799 203 E HN 0.761 nan 8.360 nan 0.000 0.518 204 W N 0.599 121.787 121.300 -0.188 0.000 2.627 204 W HA 0.442 5.104 4.660 0.004 0.000 0.339 204 W C -0.412 176.049 176.519 -0.096 0.000 1.058 204 W CA -0.890 56.382 57.345 -0.122 0.000 1.223 204 W CB 1.308 30.713 29.460 -0.092 0.000 1.389 204 W HN -0.311 nan 8.180 nan 0.000 0.541 205 V N -0.011 119.961 119.914 0.096 0.000 3.087 205 V HA 0.565 4.688 4.120 0.005 0.000 0.306 205 V C -0.876 175.210 176.094 -0.013 0.000 1.187 205 V CA -1.212 61.075 62.300 -0.023 0.000 0.999 205 V CB 1.842 33.490 31.823 -0.291 0.000 1.049 205 V HN 0.576 nan 8.190 nan 0.000 0.431 206 N N 1.254 119.943 118.700 -0.018 0.000 2.498 206 N HA 0.652 5.395 4.740 0.005 0.000 0.287 206 N C -0.876 174.515 175.510 -0.198 0.000 1.097 206 N CA -0.164 52.856 53.050 -0.049 0.000 0.973 206 N CB 2.056 40.543 38.487 -0.000 0.000 1.153 206 N HN 0.679 nan 8.380 nan 0.000 0.472 207 V N 0.661 120.429 119.914 -0.243 0.000 2.513 207 V HA 0.853 4.976 4.120 0.005 0.000 0.299 207 V C 0.625 176.477 176.094 -0.403 0.000 1.035 207 V CA -0.441 61.606 62.300 -0.421 0.000 0.889 207 V CB 1.515 33.112 31.823 -0.376 0.000 0.988 207 V HN 0.845 nan 8.190 nan 0.000 0.440 208 G N 3.343 111.567 108.800 -0.960 0.000 2.559 208 G HA2 0.634 4.597 3.960 0.005 0.000 0.291 208 G HA3 0.634 4.597 3.960 0.005 0.000 0.291 208 G C -1.965 172.347 174.900 -0.980 0.000 1.424 208 G CA -0.750 43.873 45.100 -0.795 0.000 0.786 208 G HN 0.577 nan 8.290 nan 0.000 0.485 209 L N 0.325 121.196 121.223 -0.588 0.000 2.330 209 L HA 0.862 5.205 4.340 0.005 0.000 0.271 209 L C 0.294 177.151 176.870 -0.022 0.000 1.013 209 L CA -0.916 53.675 54.840 -0.415 0.000 0.816 209 L CB 2.117 43.737 42.059 -0.730 0.000 1.287 209 L HN 0.636 nan 8.230 nan 0.000 0.435 210 S N 0.789 116.486 115.700 -0.004 0.000 2.547 210 S HA 0.913 5.386 4.470 0.005 0.000 0.270 210 S C -1.607 172.920 174.600 -0.123 0.000 1.150 210 S CA -0.096 58.083 58.200 -0.034 0.000 0.850 210 S CB 1.971 65.128 63.200 -0.071 0.000 1.118 210 S HN 0.883 nan 8.310 nan 0.000 0.461 211 A N 1.533 124.271 122.820 -0.137 0.000 2.609 211 A HA 0.969 5.292 4.320 0.005 0.000 0.291 211 A C -0.599 176.937 177.584 -0.080 0.000 1.096 211 A CA -0.282 51.615 52.037 -0.233 0.000 0.684 211 A CB 1.397 20.177 19.000 -0.367 0.000 1.282 211 A HN 1.743 nan 8.150 nan 0.000 0.412 212 T N -1.611 112.921 114.554 -0.036 0.000 2.942 212 T HA 0.733 5.086 4.350 0.005 0.000 0.327 212 T C -0.358 174.470 174.700 0.213 0.000 1.360 212 T CA 0.027 62.185 62.100 0.097 0.000 1.055 212 T CB 1.123 70.020 68.868 0.048 0.000 1.261 212 T HN 1.706 nan 8.240 nan 0.000 0.485 213 T N -0.390 114.273 114.554 0.181 0.000 2.952 213 T HA 0.784 5.137 4.350 0.005 0.000 0.286 213 T C 1.091 175.860 174.700 0.114 0.000 1.024 213 T CA -0.364 61.829 62.100 0.155 0.000 1.029 213 T CB 1.004 69.950 68.868 0.131 0.000 1.094 213 T HN 1.209 nan 8.240 nan 0.000 0.515 214 G N -0.387 108.437 108.800 0.041 0.000 2.945 214 G HA2 0.107 4.070 3.960 0.005 0.000 0.248 214 G HA3 0.107 4.070 3.960 0.005 0.000 0.248 214 G C -0.202 174.810 174.900 0.186 0.000 1.250 214 G CA -0.092 44.986 45.100 -0.038 0.000 0.886 214 G HN 0.733 nan 8.290 nan 0.000 0.609 215 Y N -0.308 119.932 120.300 -0.101 0.000 2.509 215 Y HA 0.275 4.827 4.550 0.003 0.000 0.270 215 Y C 2.230 177.998 175.900 -0.220 0.000 1.103 215 Y CA 0.632 58.707 58.100 -0.042 0.000 1.278 215 Y CB -0.611 37.818 38.460 -0.052 0.000 1.087 215 Y HN 0.719 nan 8.280 nan 0.000 0.542 216 Q N 1.254 120.920 119.800 -0.223 0.000 2.270 216 Q HA 0.728 5.071 4.340 0.005 0.000 0.167 216 Q C 0.309 175.715 176.000 -0.991 0.000 1.023 216 Q CA -0.057 55.437 55.803 -0.515 0.000 1.070 216 Q CB -0.425 28.102 28.738 -0.351 0.000 1.504 216 Q HN 0.277 nan 8.270 nan 0.000 0.536 217 K N 0.154 119.956 120.400 -0.996 0.000 2.123 217 K HA 0.569 4.891 4.320 0.005 0.000 0.248 217 K C 0.472 176.794 176.600 -0.463 0.000 0.969 217 K CA 0.018 55.675 56.287 -1.049 0.000 0.882 217 K CB 0.587 32.450 32.500 -1.061 0.000 1.080 217 K HN 0.953 nan 8.250 nan 0.000 0.441 218 N N -1.577 116.961 118.700 -0.269 0.000 2.809 218 N HA -0.181 4.562 4.740 0.005 0.000 0.244 218 N C 0.253 175.609 175.510 -0.257 0.000 1.018 218 N CA 1.580 54.392 53.050 -0.397 0.000 0.917 218 N CB -1.390 36.696 38.487 -0.669 0.000 1.130 218 N HN 1.168 nan 8.380 nan 0.000 0.591 219 A N 0.087 122.792 122.820 -0.191 0.000 3.126 219 A HA 0.524 4.847 4.320 0.005 0.000 0.268 219 A C 0.617 178.168 177.584 -0.055 0.000 1.605 219 A CA 0.117 52.059 52.037 -0.157 0.000 1.305 219 A CB -0.283 18.562 19.000 -0.258 0.000 1.160 219 A HN 0.337 nan 8.150 nan 0.000 0.609 220 V N -1.694 118.236 119.914 0.025 0.000 3.165 220 V HA 0.972 5.095 4.120 0.005 0.000 0.309 220 V C -0.874 175.254 176.094 0.055 0.000 1.267 220 V CA -0.764 61.573 62.300 0.061 0.000 1.067 220 V CB 1.851 33.740 31.823 0.110 0.000 1.082 220 V HN 0.778 nan 8.190 nan 0.000 0.451 221 E N -0.458 119.710 120.200 -0.054 0.000 2.409 221 E HA 0.492 4.845 4.350 0.005 0.000 0.280 221 E C -1.204 175.170 176.600 -0.377 0.000 1.079 221 E CA -0.584 55.728 56.400 -0.147 0.000 0.840 221 E CB 1.716 31.348 29.700 -0.113 0.000 1.309 221 E HN 1.021 nan 8.360 nan 0.000 0.447 222 T N -0.986 113.401 114.554 -0.279 0.000 2.909 222 T HA 0.426 4.779 4.350 0.005 0.000 0.289 222 T C -0.510 173.995 174.700 -0.324 0.000 1.005 222 T CA -0.465 61.489 62.100 -0.243 0.000 1.084 222 T CB 0.436 69.265 68.868 -0.064 0.000 0.975 222 T HN 0.548 nan 8.240 nan 0.000 0.509 223 H N 0.755 119.844 119.070 0.033 0.000 2.854 223 H HA 0.385 4.944 4.556 0.005 0.000 0.275 223 H C -0.625 174.710 175.328 0.012 0.000 1.198 223 H CA -0.654 55.401 56.048 0.012 0.000 1.489 223 H CB 0.807 30.553 29.762 -0.026 0.000 1.519 223 H HN 0.660 nan 8.280 nan 0.000 0.503 224 E N 3.013 123.315 120.200 0.169 0.000 2.171 224 E HA 0.330 4.683 4.350 0.005 0.000 0.271 224 E C -0.466 176.243 176.600 0.181 0.000 0.916 224 E CA -0.894 55.584 56.400 0.130 0.000 0.774 224 E CB 2.111 31.886 29.700 0.125 0.000 1.128 224 E HN 0.346 nan 8.360 nan 0.000 0.403 225 I N 4.322 124.965 120.570 0.122 0.000 2.354 225 I HA 0.201 4.374 4.170 0.005 0.000 0.292 225 I C 0.938 177.263 176.117 0.347 0.000 0.989 225 I CA -0.080 61.352 61.300 0.219 0.000 1.188 225 I CB 1.177 39.220 38.000 0.072 0.000 1.342 225 I HN 0.694 nan 8.210 nan 0.000 0.457 226 I N 3.339 124.143 120.570 0.391 0.000 2.731 226 I HA -0.033 4.140 4.170 0.005 0.000 0.260 226 I C 0.873 177.242 176.117 0.420 0.000 1.138 226 I CA 0.661 62.184 61.300 0.370 0.000 1.461 226 I CB 0.210 38.356 38.000 0.244 0.000 1.128 226 I HN 0.696 nan 8.210 nan 0.000 0.438 227 S N -1.265 114.704 115.700 0.450 0.000 2.638 227 S HA 0.538 5.011 4.470 0.005 0.000 0.274 227 S C -1.908 173.078 174.600 0.644 0.000 1.157 227 S CA -0.609 57.816 58.200 0.375 0.000 0.826 227 S CB 2.617 65.965 63.200 0.248 0.000 1.139 227 S HN 0.241 nan 8.310 nan 0.000 0.474 228 W N 2.074 123.594 121.300 0.367 0.000 3.662 228 W HA 0.520 5.183 4.660 0.005 0.000 0.308 228 W C -1.379 175.402 176.519 0.437 0.000 1.128 228 W CA -0.329 57.330 57.345 0.524 0.000 1.305 228 W CB 0.783 30.667 29.460 0.707 0.000 1.097 228 W HN 1.118 nan 8.180 nan 0.000 0.393 229 S N 4.305 120.099 115.700 0.156 0.000 2.578 229 S HA 0.902 5.375 4.470 0.005 0.000 0.301 229 S C -1.211 173.103 174.600 -0.477 0.000 1.091 229 S CA -0.573 57.445 58.200 -0.303 0.000 1.032 229 S CB 2.791 65.891 63.200 -0.166 0.000 1.064 229 S HN 0.631 nan 8.310 nan 0.000 0.508 230 F N 0.439 119.689 119.950 -1.168 0.000 2.643 230 F HA 0.741 5.271 4.527 0.005 0.000 0.314 230 F C -0.933 174.475 175.800 -0.653 0.000 1.096 230 F CA -0.063 57.382 58.000 -0.926 0.000 0.953 230 F CB 2.218 40.331 39.000 -1.480 0.000 1.345 230 F HN 0.901 nan 8.300 nan 0.000 0.468 231 T N 2.603 116.437 114.554 -1.200 0.000 4.266 231 T HA 0.419 4.772 4.350 0.005 0.000 0.368 231 T C -1.479 172.821 174.700 -0.668 0.000 0.992 231 T CA -0.148 61.546 62.100 -0.677 0.000 1.044 231 T CB -0.055 68.588 68.868 -0.374 0.000 1.150 231 T HN 1.091 nan 8.240 nan 0.000 0.470 232 S N 3.337 118.828 115.700 -0.348 0.000 2.687 232 S HA 0.873 5.346 4.470 0.005 0.000 0.283 232 S C -0.332 174.244 174.600 -0.041 0.000 1.170 232 S CA -0.619 57.534 58.200 -0.078 0.000 1.008 232 S CB 1.811 65.104 63.200 0.155 0.000 1.026 232 S HN 0.732 nan 8.310 nan 0.000 0.541 233 S N 1.522 117.218 115.700 -0.006 0.000 2.571 233 S HA 0.326 4.799 4.470 0.005 0.000 0.238 233 S C -1.411 173.187 174.600 -0.005 0.000 1.153 233 S CA -0.563 57.624 58.200 -0.022 0.000 1.141 233 S CB 0.658 63.825 63.200 -0.054 0.000 1.133 233 S HN 0.734 nan 8.310 nan 0.000 0.464 234 L N 3.994 125.216 121.223 -0.002 0.000 2.255 234 L HA 0.650 4.993 4.340 0.005 0.000 0.289 234 L C 0.390 177.255 176.870 -0.009 0.000 1.046 234 L CA 0.302 55.141 54.840 -0.002 0.000 0.816 234 L CB 0.372 42.418 42.059 -0.023 0.000 1.197 234 L HN 0.702 nan 8.230 nan 0.000 0.427 235 Q N 3.154 122.950 119.800 -0.006 0.000 2.382 235 Q HA 0.767 5.110 4.340 0.005 0.000 0.229 235 Q C 0.457 176.457 176.000 -0.001 0.000 1.006 235 Q CA 0.644 56.443 55.803 -0.008 0.000 0.916 235 Q CB 0.223 28.953 28.738 -0.013 0.000 1.235 235 Q HN 1.617 nan 8.270 nan 0.000 0.512 236 E N 0.000 120.199 120.200 -0.001 0.000 2.725 236 E HA 0.000 4.353 4.350 0.005 0.000 0.291 236 E CA 0.000 56.402 56.400 0.003 0.000 0.976 236 E CB 0.000 nan 29.700 nan 0.000 0.812 236 E HN 0.000 nan 8.360 nan 0.000 0.440