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 3ot1_1_B DATA FIRST_RESID 6 DATA SEQUENCE SKRILVPVAH GSEEXETVII VDTLVRAGFQ VTXAAVGDKL QVQGSRGVWL DATA SEQUENCE TAEQTLEACS AEAFDALALP GGVGGAQAFA DSTALLALID AFSQQGKLVA DATA SEQUENCE AIXATPALVF AKQQKFVGAR XTCHPNFFDH IPSERLSRQR VCYYATQHLL DATA SEQUENCE TSQGPGTALE FALAXIALLA GVELAQHVAA PXVLHPQQLT ELSGF 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.574 174.600 -0.043 0.000 1.055 6 S CA 0.000 58.229 58.200 0.048 0.000 1.107 6 S CB 0.000 63.255 63.200 0.092 0.000 0.593 7 K N 1.986 122.274 120.400 -0.187 0.000 2.326 7 K HA 0.367 4.687 4.320 -0.001 0.000 0.275 7 K C -0.097 176.348 176.600 -0.260 0.000 1.018 7 K CA -0.077 55.957 56.287 -0.421 0.000 0.962 7 K CB 0.375 32.254 32.500 -1.036 0.000 0.953 7 K HN 0.507 nan 8.250 nan 0.000 0.475 8 R N 2.244 122.673 120.500 -0.118 0.000 2.343 8 R HA 0.466 4.806 4.340 -0.001 0.000 0.320 8 R C -0.226 176.191 176.300 0.194 0.000 0.956 8 R CA -0.590 55.555 56.100 0.074 0.000 0.836 8 R CB 0.978 31.323 30.300 0.074 0.000 1.151 8 R HN 0.372 nan 8.270 nan 0.000 0.450 9 I N 4.164 124.867 120.570 0.220 0.000 2.465 9 I HA 0.276 4.445 4.170 -0.001 0.000 0.291 9 I C -0.639 175.500 176.117 0.036 0.000 1.014 9 I CA -1.084 60.290 61.300 0.123 0.000 1.093 9 I CB 1.567 39.611 38.000 0.072 0.000 1.267 9 I HN 0.433 nan 8.210 nan 0.000 0.431 10 L N 7.683 128.743 121.223 -0.271 0.000 2.275 10 L HA 0.505 4.844 4.340 -0.001 0.000 0.288 10 L C -0.556 176.135 176.870 -0.298 0.000 1.046 10 L CA -0.177 54.326 54.840 -0.561 0.000 0.805 10 L CB 1.382 42.793 42.059 -1.081 0.000 1.193 10 L HN 0.334 nan 8.230 nan 0.000 0.426 11 V N 7.405 127.217 119.914 -0.170 0.000 2.305 11 V HA 0.409 4.528 4.120 -0.001 0.000 0.275 11 V C -2.183 173.881 176.094 -0.051 0.000 1.020 11 V CA -1.417 60.836 62.300 -0.078 0.000 0.811 11 V CB 1.039 32.864 31.823 0.003 0.000 1.031 11 V HN 0.716 nan 8.190 nan 0.000 0.439 12 P HA 0.332 nan 4.420 nan 0.000 0.271 12 P C -0.606 176.815 177.300 0.202 0.000 1.218 12 P CA 0.021 63.096 63.100 -0.043 0.000 0.780 12 P CB 1.141 32.638 31.700 -0.338 0.000 0.901 13 V N -0.949 119.113 119.914 0.245 0.000 2.962 13 V HA 0.989 5.109 4.120 -0.001 0.000 0.313 13 V C -0.893 175.358 176.094 0.262 0.000 1.099 13 V CA -1.249 61.206 62.300 0.259 0.000 0.971 13 V CB 1.722 33.624 31.823 0.131 0.000 1.028 13 V HN 0.691 nan 8.190 nan 0.000 0.430 14 A N 1.035 123.925 122.820 0.117 0.000 2.594 14 A HA 0.750 5.069 4.320 -0.001 0.000 0.291 14 A C -0.797 176.783 177.584 -0.006 0.000 1.105 14 A CA -0.825 51.255 52.037 0.072 0.000 0.694 14 A CB 1.050 20.052 19.000 0.004 0.000 1.291 14 A HN 1.608 nan 8.150 nan 0.000 0.410 15 H N -0.081 118.959 119.070 -0.051 0.000 3.157 15 H HA 0.334 4.890 4.556 -0.001 0.000 0.299 15 H C 1.442 176.685 175.328 -0.143 0.000 0.961 15 H CA 2.379 58.370 56.048 -0.095 0.000 1.428 15 H CB 0.306 30.029 29.762 -0.065 0.000 1.459 15 H HN 1.966 nan 8.280 nan 0.000 0.566 16 G N 3.083 111.555 108.800 -0.546 0.000 2.176 16 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.253 16 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.253 16 G C 0.398 175.118 174.900 -0.299 0.000 0.979 16 G CA 0.192 45.056 45.100 -0.394 0.000 0.641 16 G HN 0.757 nan 8.290 nan 0.000 0.530 17 S N 0.798 116.330 115.700 -0.280 0.000 2.563 17 S HA 0.314 4.783 4.470 -0.001 0.000 0.284 17 S C 0.493 174.977 174.600 -0.193 0.000 1.331 17 S CA -0.126 57.925 58.200 -0.249 0.000 1.047 17 S CB 1.202 64.298 63.200 -0.172 0.000 0.859 17 S HN 0.347 nan 8.310 nan 0.000 0.514 18 E N 3.451 123.553 120.200 -0.163 0.000 2.166 18 E HA 0.008 4.357 4.350 -0.001 0.000 0.279 18 E C 0.666 177.213 176.600 -0.088 0.000 1.095 18 E CA -0.210 56.114 56.400 -0.126 0.000 0.888 18 E CB 0.209 29.840 29.700 -0.115 0.000 1.041 18 E HN 0.641 nan 8.360 nan 0.000 0.414 22 T N 1.566 116.132 114.554 0.020 0.000 2.652 22 T HA -0.132 4.218 4.350 -0.001 0.000 0.267 22 T C 1.951 176.679 174.700 0.047 0.000 1.039 22 T CA 1.829 63.955 62.100 0.042 0.000 1.153 22 T CB -0.135 68.751 68.868 0.030 0.000 0.863 22 T HN -0.056 nan 8.240 nan 0.000 0.428 23 V N 1.058 120.991 119.914 0.032 0.000 2.453 23 V HA -0.050 4.069 4.120 -0.001 0.000 0.247 23 V C 2.364 178.478 176.094 0.033 0.000 1.048 23 V CA 1.066 63.385 62.300 0.032 0.000 1.049 23 V CB -0.638 31.199 31.823 0.024 0.000 0.672 23 V HN 0.464 nan 8.190 nan 0.000 0.457 24 I N -0.135 120.456 120.570 0.035 0.000 2.163 24 I HA -0.289 3.880 4.170 -0.001 0.000 0.243 24 I C 2.289 178.437 176.117 0.052 0.000 1.085 24 I CA 1.917 63.241 61.300 0.039 0.000 1.347 24 I CB -0.335 37.692 38.000 0.044 0.000 1.044 24 I HN 0.231 nan 8.210 nan 0.000 0.408 25 I N -0.151 120.467 120.570 0.081 0.000 2.142 25 I HA -0.276 3.894 4.170 -0.001 0.000 0.240 25 I C 2.524 178.674 176.117 0.054 0.000 1.078 25 I CA 1.348 62.702 61.300 0.090 0.000 1.343 25 I CB -0.413 37.676 38.000 0.148 0.000 1.046 25 I HN 0.006 nan 8.210 nan 0.000 0.405 26 V N 0.761 120.708 119.914 0.055 0.000 2.261 26 V HA -0.327 3.792 4.120 -0.001 0.000 0.246 26 V C 2.339 178.455 176.094 0.036 0.000 1.047 26 V CA 2.312 64.643 62.300 0.052 0.000 1.015 26 V CB -0.683 31.172 31.823 0.054 0.000 0.642 26 V HN 0.518 nan 8.190 nan 0.000 0.446 27 D N 0.103 120.518 120.400 0.025 0.000 2.104 27 D HA -0.172 4.468 4.640 -0.001 0.000 0.194 27 D C 2.148 178.440 176.300 -0.014 0.000 0.994 27 D CA 2.178 56.184 54.000 0.009 0.000 0.830 27 D CB -0.209 40.597 40.800 0.009 0.000 0.959 27 D HN 0.442 nan 8.370 nan 0.000 0.452 28 T N 0.802 115.345 114.554 -0.019 0.000 2.746 28 T HA -0.080 4.269 4.350 -0.001 0.000 0.267 28 T C 2.163 176.801 174.700 -0.104 0.000 1.039 28 T CA 0.848 62.914 62.100 -0.056 0.000 1.142 28 T CB -0.213 68.628 68.868 -0.044 0.000 0.866 28 T HN 0.175 nan 8.240 nan 0.000 0.444 29 L N 0.647 121.831 121.223 -0.065 0.000 2.093 29 L HA -0.042 4.298 4.340 -0.001 0.000 0.208 29 L C 2.645 179.451 176.870 -0.106 0.000 1.085 29 L CA 0.717 55.506 54.840 -0.085 0.000 0.755 29 L CB -0.653 41.477 42.059 0.118 0.000 0.904 29 L HN 0.136 nan 8.230 nan 0.000 0.435 30 V N -0.098 119.805 119.914 -0.019 0.000 2.407 30 V HA -0.258 3.862 4.120 -0.001 0.000 0.248 30 V C 2.558 178.620 176.094 -0.053 0.000 1.055 30 V CA 1.594 63.894 62.300 -0.000 0.000 1.049 30 V CB -0.640 31.199 31.823 0.026 0.000 0.662 30 V HN 0.404 nan 8.190 nan 0.000 0.455 31 R N 0.303 120.754 120.500 -0.083 0.000 2.159 31 R HA -0.090 4.250 4.340 -0.001 0.000 0.237 31 R C 2.114 178.335 176.300 -0.131 0.000 1.131 31 R CA 1.349 57.396 56.100 -0.088 0.000 0.982 31 R CB -0.437 29.809 30.300 -0.089 0.000 0.868 31 R HN 0.527 nan 8.270 nan 0.000 0.453 32 A N -0.142 122.504 122.820 -0.290 0.000 2.238 32 A HA 0.207 4.527 4.320 -0.001 0.000 0.208 32 A C 1.405 178.788 177.584 -0.334 0.000 1.177 32 A CA 0.727 52.488 52.037 -0.460 0.000 0.804 32 A CB -0.141 18.223 19.000 -1.061 0.000 0.823 32 A HN 0.436 nan 8.150 nan 0.000 0.482 33 G N -1.755 106.964 108.800 -0.134 0.000 2.143 33 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.249 33 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.249 33 G C -0.068 174.964 174.900 0.219 0.000 0.981 33 G CA 0.159 45.282 45.100 0.039 0.000 0.665 33 G HN 0.256 nan 8.290 nan 0.000 0.528 34 F N 0.691 120.656 119.950 0.024 0.000 2.406 34 F HA 0.498 5.024 4.527 -0.001 0.000 0.327 34 F C 0.989 176.814 175.800 0.041 0.000 1.153 34 F CA -1.261 56.757 58.000 0.030 0.000 1.218 34 F CB 0.621 39.636 39.000 0.025 0.000 1.215 34 F HN 0.011 nan 8.300 nan 0.000 0.570 35 Q N 1.989 121.929 119.800 0.232 0.000 2.390 35 Q HA 0.373 4.713 4.340 -0.001 0.000 0.249 35 Q C -0.816 175.294 176.000 0.183 0.000 0.996 35 Q CA -0.348 55.551 55.803 0.161 0.000 0.899 35 Q CB 1.458 30.261 28.738 0.108 0.000 1.216 35 Q HN 0.293 nan 8.270 nan 0.000 0.465 36 V N 3.041 123.055 119.914 0.168 0.000 2.384 36 V HA 0.459 4.579 4.120 -0.001 0.000 0.287 36 V C 0.349 176.529 176.094 0.143 0.000 1.020 36 V CA -0.381 62.012 62.300 0.155 0.000 0.850 36 V CB 1.666 33.567 31.823 0.129 0.000 0.987 36 V HN 0.676 nan 8.190 nan 0.000 0.436 40 A N 1.665 124.538 122.820 0.087 0.000 2.301 40 A HA 0.661 4.981 4.320 -0.001 0.000 0.298 40 A C 0.130 177.780 177.584 0.111 0.000 1.185 40 A CA -0.366 51.738 52.037 0.111 0.000 0.830 40 A CB 0.442 19.511 19.000 0.113 0.000 1.112 40 A HN 1.621 nan 8.150 nan 0.000 0.508 41 V N 2.749 122.750 119.914 0.146 0.000 2.614 41 V HA 0.566 4.686 4.120 -0.001 0.000 0.291 41 V C 1.134 177.298 176.094 0.116 0.000 1.049 41 V CA 1.369 63.754 62.300 0.140 0.000 1.038 41 V CB -0.027 31.924 31.823 0.214 0.000 0.980 41 V HN 1.959 nan 8.190 nan 0.000 0.481 42 G N 4.698 113.552 108.800 0.091 0.000 2.526 42 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.250 42 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.250 42 G C -0.215 174.725 174.900 0.067 0.000 1.289 42 G CA -0.010 45.134 45.100 0.074 0.000 0.947 42 G HN 0.578 nan 8.290 nan 0.000 0.517 43 D N 0.817 121.252 120.400 0.058 0.000 2.402 43 D HA 0.224 4.863 4.640 -0.001 0.000 0.216 43 D C 0.441 176.774 176.300 0.056 0.000 1.128 43 D CA 0.563 54.593 54.000 0.051 0.000 0.833 43 D CB 0.351 41.174 40.800 0.039 0.000 0.971 43 D HN 0.261 nan 8.370 nan 0.000 0.503 44 K N 0.560 121.004 120.400 0.073 0.000 2.316 44 K HA 0.370 4.690 4.320 -0.001 0.000 0.251 44 K C 1.045 177.703 176.600 0.096 0.000 0.934 44 K CA -0.622 55.714 56.287 0.083 0.000 0.802 44 K CB 2.465 35.030 32.500 0.109 0.000 1.171 44 K HN -0.114 nan 8.250 nan 0.000 0.426 45 L N 0.578 121.851 121.223 0.082 0.000 2.313 45 L HA -0.009 4.331 4.340 -0.001 0.000 0.214 45 L C 0.577 177.518 176.870 0.118 0.000 1.119 45 L CA 1.006 55.898 54.840 0.088 0.000 0.809 45 L CB 0.106 42.203 42.059 0.064 0.000 0.933 45 L HN 0.404 nan 8.230 nan 0.000 0.449 46 Q N 0.909 120.792 119.800 0.139 0.000 2.290 46 Q HA 0.446 4.785 4.340 -0.001 0.000 0.259 46 Q C -0.841 175.399 176.000 0.401 0.000 0.941 46 Q CA -0.381 55.564 55.803 0.237 0.000 0.912 46 Q CB 2.484 31.302 28.738 0.132 0.000 1.244 46 Q HN 0.064 nan 8.270 nan 0.000 0.441 47 V N -0.116 120.033 119.914 0.392 0.000 2.823 47 V HA 0.476 4.596 4.120 -0.001 0.000 0.312 47 V C -0.809 175.305 176.094 0.035 0.000 1.072 47 V CA -1.123 61.343 62.300 0.277 0.000 0.937 47 V CB 1.898 33.816 31.823 0.158 0.000 1.013 47 V HN 0.775 nan 8.190 nan 0.000 0.430 48 Q N 1.985 121.572 119.800 -0.355 0.000 2.279 48 Q HA 0.591 4.930 4.340 -0.001 0.000 0.256 48 Q C 0.548 176.204 176.000 -0.573 0.000 0.937 48 Q CA 0.108 55.417 55.803 -0.823 0.000 0.933 48 Q CB 1.332 29.389 28.738 -1.136 0.000 1.189 48 Q HN 1.228 nan 8.270 nan 0.000 0.417 49 G N 1.100 109.640 108.800 -0.434 0.000 2.667 49 G HA2 0.006 3.966 3.960 -0.001 0.000 0.250 49 G HA3 0.006 3.966 3.960 -0.001 0.000 0.250 49 G C 0.957 175.637 174.900 -0.365 0.000 1.212 49 G CA 0.107 45.008 45.100 -0.330 0.000 0.874 49 G HN 0.853 nan 8.290 nan 0.000 0.561 50 S N -0.174 115.354 115.700 -0.288 0.000 2.387 50 S HA -0.170 4.299 4.470 -0.001 0.000 0.230 50 S C 1.855 176.331 174.600 -0.207 0.000 1.035 50 S CA 1.304 59.355 58.200 -0.249 0.000 1.014 50 S CB -0.106 62.977 63.200 -0.195 0.000 0.836 50 S HN 0.420 nan 8.310 nan 0.000 0.466 51 R N 0.697 121.087 120.500 -0.184 0.000 2.552 51 R HA 0.444 4.784 4.340 -0.001 0.000 0.314 51 R C 1.373 177.579 176.300 -0.156 0.000 1.041 51 R CA 0.438 56.452 56.100 -0.144 0.000 1.076 51 R CB 0.207 30.444 30.300 -0.106 0.000 1.290 51 R HN 0.581 nan 8.270 nan 0.000 0.563 52 G N -0.791 107.870 108.800 -0.232 0.000 2.195 52 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.246 52 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.246 52 G C 0.039 174.743 174.900 -0.327 0.000 0.984 52 G CA 0.037 44.969 45.100 -0.280 0.000 0.633 52 G HN 0.156 nan 8.290 nan 0.000 0.525 53 V N 1.067 120.843 119.914 -0.230 0.000 2.521 53 V HA 0.385 4.505 4.120 -0.001 0.000 0.286 53 V C 0.712 176.702 176.094 -0.174 0.000 1.034 53 V CA -0.232 61.990 62.300 -0.129 0.000 1.045 53 V CB 0.354 32.142 31.823 -0.057 0.000 0.974 53 V HN 0.280 nan 8.190 nan 0.000 0.480 54 W N 5.541 126.835 121.300 -0.011 0.000 2.303 54 W HA 0.459 5.118 4.660 -0.001 0.000 0.318 54 W C -0.048 176.472 176.519 0.002 0.000 1.362 54 W CA -0.300 57.044 57.345 -0.002 0.000 1.234 54 W CB 0.400 29.865 29.460 0.008 0.000 1.248 54 W HN 0.375 nan 8.180 nan 0.000 0.546 55 L N 4.129 125.492 121.223 0.233 0.000 2.287 55 L HA 0.395 4.734 4.340 -0.001 0.000 0.287 55 L C 0.158 177.139 176.870 0.186 0.000 1.022 55 L CA -0.555 54.379 54.840 0.156 0.000 0.814 55 L CB 1.114 43.224 42.059 0.084 0.000 1.217 55 L HN 0.254 nan 8.230 nan 0.000 0.420 56 T N 2.958 117.598 114.554 0.142 0.000 2.781 56 T HA 0.524 4.874 4.350 -0.001 0.000 0.305 56 T C 0.331 175.087 174.700 0.093 0.000 1.001 56 T CA -0.435 61.734 62.100 0.115 0.000 0.950 56 T CB 1.203 70.121 68.868 0.083 0.000 0.955 56 T HN 0.652 nan 8.240 nan 0.000 0.471 57 A N 2.431 125.308 122.820 0.096 0.000 2.304 57 A HA 0.489 4.808 4.320 -0.001 0.000 0.271 57 A C 1.394 179.023 177.584 0.075 0.000 1.091 57 A CA -0.472 51.617 52.037 0.086 0.000 0.812 57 A CB 0.410 19.464 19.000 0.090 0.000 1.056 57 A HN 0.802 nan 8.150 nan 0.000 0.489 58 E N -0.057 120.188 120.200 0.076 0.000 2.170 58 E HA -0.013 4.336 4.350 -0.001 0.000 0.191 58 E C 0.610 177.254 176.600 0.073 0.000 0.981 58 E CA 1.592 58.036 56.400 0.073 0.000 0.830 58 E CB 0.013 29.763 29.700 0.084 0.000 0.775 58 E HN 0.730 nan 8.360 nan 0.000 0.470 59 Q N -1.985 117.863 119.800 0.080 0.000 2.630 59 Q HA 0.275 4.615 4.340 -0.001 0.000 0.295 59 Q C -0.992 175.055 176.000 0.079 0.000 0.944 59 Q CA -0.851 55.000 55.803 0.080 0.000 0.766 59 Q CB 0.770 29.565 28.738 0.096 0.000 1.471 59 Q HN -0.081 nan 8.270 nan 0.000 0.416 60 T N 1.155 115.753 114.554 0.074 0.000 2.884 60 T HA 0.109 4.459 4.350 -0.001 0.000 0.298 60 T C 1.039 175.782 174.700 0.071 0.000 0.998 60 T CA -0.584 61.558 62.100 0.070 0.000 1.124 60 T CB 0.348 69.253 68.868 0.062 0.000 0.931 60 T HN 0.568 nan 8.240 nan 0.000 0.531 61 L N 4.115 125.377 121.223 0.064 0.000 2.083 61 L HA -0.031 4.309 4.340 -0.001 0.000 0.209 61 L C 1.944 178.846 176.870 0.054 0.000 1.083 61 L CA 2.128 56.997 54.840 0.048 0.000 0.752 61 L CB -0.925 41.154 42.059 0.034 0.000 0.899 61 L HN 0.758 nan 8.230 nan 0.000 0.433 62 E N 0.193 120.427 120.200 0.056 0.000 2.268 62 E HA -0.067 4.283 4.350 -0.001 0.000 0.195 62 E C 1.848 178.481 176.600 0.054 0.000 0.995 62 E CA 1.118 57.549 56.400 0.052 0.000 0.836 62 E CB -0.173 29.556 29.700 0.048 0.000 0.763 62 E HN 0.580 nan 8.360 nan 0.000 0.491 63 A N -0.322 122.535 122.820 0.062 0.000 2.308 63 A HA 0.117 4.436 4.320 -0.001 0.000 0.217 63 A C 0.638 178.274 177.584 0.086 0.000 1.216 63 A CA -0.333 51.741 52.037 0.063 0.000 0.864 63 A CB -0.072 18.962 19.000 0.057 0.000 0.902 63 A HN 0.218 nan 8.150 nan 0.000 0.499 64 C N 1.364 120.732 119.300 0.114 0.000 2.652 64 C HA 0.517 4.976 4.460 -0.001 0.000 0.412 64 C C 1.188 176.272 174.990 0.158 0.000 1.294 64 C CA 0.105 59.236 59.018 0.188 0.000 2.127 64 C CB 0.213 28.076 27.740 0.205 0.000 2.691 64 C HN 0.632 nan 8.230 nan 0.000 0.615 65 S N 1.387 117.197 115.700 0.184 0.000 2.536 65 S HA 0.624 5.094 4.470 -0.001 0.000 0.298 65 S C 0.360 175.004 174.600 0.073 0.000 1.083 65 S CA -0.046 58.202 58.200 0.081 0.000 0.995 65 S CB 1.648 64.854 63.200 0.009 0.000 1.058 65 S HN 0.970 nan 8.310 nan 0.000 0.488 66 A N 1.914 124.629 122.820 -0.174 0.000 1.978 66 A HA -0.048 4.272 4.320 -0.001 0.000 0.220 66 A C 1.750 179.097 177.584 -0.394 0.000 1.170 66 A CA 1.833 53.453 52.037 -0.695 0.000 0.636 66 A CB -1.076 17.306 19.000 -1.031 0.000 0.810 66 A HN 0.926 nan 8.150 nan 0.000 0.448 67 E N -0.050 120.018 120.200 -0.220 0.000 2.209 67 E HA -0.067 4.282 4.350 -0.001 0.000 0.196 67 E C 1.828 178.315 176.600 -0.189 0.000 0.993 67 E CA 1.147 57.444 56.400 -0.172 0.000 0.819 67 E CB -0.316 29.310 29.700 -0.123 0.000 0.745 67 E HN 0.622 nan 8.360 nan 0.000 0.477 68 A N -0.486 122.185 122.820 -0.248 0.000 2.251 68 A HA 0.198 4.518 4.320 -0.001 0.000 0.209 68 A C -0.112 176.958 177.584 -0.858 0.000 1.187 68 A CA 0.230 51.946 52.037 -0.536 0.000 0.823 68 A CB -0.043 18.560 19.000 -0.661 0.000 0.846 68 A HN 0.103 nan 8.150 nan 0.000 0.486 69 F N -2.148 117.777 119.950 -0.041 0.000 2.629 69 F HA 0.384 4.911 4.527 -0.001 0.000 0.316 69 F C 0.383 176.218 175.800 0.058 0.000 1.081 69 F CA -1.051 56.987 58.000 0.063 0.000 0.954 69 F CB 1.286 40.452 39.000 0.276 0.000 1.337 69 F HN -0.048 nan 8.300 nan 0.000 0.474 70 D N 0.505 121.066 120.400 0.267 0.000 2.355 70 D HA 0.366 5.006 4.640 -0.001 0.000 0.206 70 D C 0.133 176.566 176.300 0.221 0.000 1.010 70 D CA 0.719 54.806 54.000 0.144 0.000 0.875 70 D CB 0.892 41.683 40.800 -0.015 0.000 0.966 70 D HN 0.445 nan 8.370 nan 0.000 0.512 71 A N 0.359 123.359 122.820 0.299 0.000 2.612 71 A HA 0.542 4.862 4.320 -0.001 0.000 0.293 71 A C -2.095 175.376 177.584 -0.188 0.000 1.075 71 A CA -0.627 51.472 52.037 0.104 0.000 0.680 71 A CB 1.475 20.462 19.000 -0.023 0.000 1.279 71 A HN 0.040 nan 8.150 nan 0.000 0.411 72 L N 1.085 121.965 121.223 -0.572 0.000 2.333 72 L HA 0.871 5.211 4.340 -0.001 0.000 0.280 72 L C -0.073 176.608 176.870 -0.315 0.000 1.004 72 L CA -0.097 54.275 54.840 -0.780 0.000 0.820 72 L CB 1.527 42.777 42.059 -1.349 0.000 1.247 72 L HN 1.316 nan 8.230 nan 0.000 0.416 73 A N 6.398 129.099 122.820 -0.199 0.000 2.311 73 A HA 0.706 5.026 4.320 -0.001 0.000 0.306 73 A C -1.316 176.281 177.584 0.022 0.000 1.189 73 A CA -0.454 51.573 52.037 -0.016 0.000 0.791 73 A CB 0.571 19.578 19.000 0.013 0.000 1.172 73 A HN 0.678 nan 8.150 nan 0.000 0.481 74 L N 5.119 126.400 121.223 0.097 0.000 2.276 74 L HA 0.402 4.741 4.340 -0.001 0.000 0.286 74 L C -2.035 174.936 176.870 0.168 0.000 1.024 74 L CA -1.955 52.951 54.840 0.110 0.000 0.826 74 L CB 1.695 43.793 42.059 0.065 0.000 1.211 74 L HN 0.514 nan 8.230 nan 0.000 0.422 75 P HA 0.126 nan 4.420 nan 0.000 0.273 75 P C 0.050 177.357 177.300 0.012 0.000 1.250 75 P CA -0.137 63.012 63.100 0.083 0.000 0.793 75 P CB 1.246 32.990 31.700 0.074 0.000 1.011 76 G N -1.030 107.713 108.800 -0.095 0.000 2.829 76 G HA2 0.551 4.511 3.960 -0.001 0.000 0.173 76 G HA3 0.551 4.511 3.960 -0.001 0.000 0.173 76 G C 0.058 174.837 174.900 -0.202 0.000 1.476 76 G CA -0.377 44.625 45.100 -0.162 0.000 1.072 76 G HN 0.864 nan 8.290 nan 0.000 0.577 77 G N -2.710 105.979 108.800 -0.185 0.000 3.190 77 G HA2 0.090 4.049 3.960 -0.001 0.000 0.686 77 G HA3 0.090 4.049 3.960 -0.001 0.000 0.686 77 G C 0.495 175.270 174.900 -0.208 0.000 1.033 77 G CA -0.120 44.864 45.100 -0.193 0.000 0.797 77 G HN 1.110 nan 8.290 nan 0.000 0.567 78 V N 2.905 122.731 119.914 -0.147 0.000 2.295 78 V HA -0.049 4.071 4.120 -0.001 0.000 0.246 78 V C 3.142 179.146 176.094 -0.151 0.000 1.049 78 V CA 3.327 65.556 62.300 -0.118 0.000 1.024 78 V CB -1.044 30.766 31.823 -0.021 0.000 0.648 78 V HN 1.411 nan 8.190 nan 0.000 0.447 79 G N -0.240 108.473 108.800 -0.145 0.000 2.422 79 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.218 79 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.218 79 G C 1.606 176.386 174.900 -0.199 0.000 1.146 79 G CA 0.931 45.953 45.100 -0.129 0.000 0.769 79 G HN 0.591 nan 8.290 nan 0.000 0.547 80 G N 1.061 109.677 108.800 -0.307 0.000 2.402 80 G HA2 0.072 4.031 3.960 -0.001 0.000 0.216 80 G HA3 0.072 4.031 3.960 -0.001 0.000 0.216 80 G C 2.050 176.488 174.900 -0.770 0.000 1.162 80 G CA 1.458 46.244 45.100 -0.523 0.000 0.777 80 G HN 0.609 nan 8.290 nan 0.000 0.539 81 A N 0.406 122.890 122.820 -0.560 0.000 1.933 81 A HA -0.073 4.247 4.320 -0.001 0.000 0.218 81 A C 2.328 179.786 177.584 -0.209 0.000 1.175 81 A CA 1.915 53.708 52.037 -0.407 0.000 0.628 81 A CB -0.397 18.414 19.000 -0.314 0.000 0.814 81 A HN 0.461 nan 8.150 nan 0.000 0.444 82 Q N -0.639 119.053 119.800 -0.179 0.000 2.084 82 Q HA -0.083 4.256 4.340 -0.001 0.000 0.202 82 Q C 2.421 178.401 176.000 -0.034 0.000 0.978 82 Q CA 1.338 57.093 55.803 -0.081 0.000 0.844 82 Q CB -0.394 28.307 28.738 -0.062 0.000 0.898 82 Q HN 0.687 nan 8.270 nan 0.000 0.426 83 A N 0.608 123.386 122.820 -0.069 0.000 1.902 83 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 83 A C 1.728 179.406 177.584 0.158 0.000 1.181 83 A CA 1.157 53.203 52.037 0.014 0.000 0.623 83 A CB -0.629 18.362 19.000 -0.014 0.000 0.818 83 A HN 0.272 nan 8.150 nan 0.000 0.443 84 F N 0.166 120.109 119.950 -0.012 0.000 2.102 84 F HA -0.105 4.421 4.527 -0.001 0.000 0.298 84 F C 2.853 178.657 175.800 0.007 0.000 1.105 84 F CA 0.437 58.434 58.000 -0.004 0.000 1.239 84 F CB -1.326 37.657 39.000 -0.028 0.000 0.991 84 F HN 0.286 nan 8.300 nan 0.000 0.474 85 A N -0.535 122.397 122.820 0.187 0.000 2.067 85 A HA -0.143 4.177 4.320 -0.001 0.000 0.219 85 A C 1.623 179.260 177.584 0.088 0.000 1.158 85 A CA 1.726 53.830 52.037 0.112 0.000 0.661 85 A CB -0.617 18.419 19.000 0.061 0.000 0.801 85 A HN 0.238 nan 8.150 nan 0.000 0.452 86 D N -0.624 119.827 120.400 0.085 0.000 2.339 86 D HA 0.090 4.730 4.640 -0.001 0.000 0.217 86 D C 0.247 176.591 176.300 0.072 0.000 1.050 86 D CA 0.456 54.495 54.000 0.065 0.000 0.856 86 D CB 0.211 41.041 40.800 0.050 0.000 0.922 86 D HN 0.261 nan 8.370 nan 0.000 0.518 87 S N -0.053 115.703 115.700 0.093 0.000 2.461 87 S HA 0.177 4.647 4.470 -0.001 0.000 0.322 87 S C 1.313 175.951 174.600 0.064 0.000 1.063 87 S CA -0.521 57.729 58.200 0.083 0.000 1.120 87 S CB 0.916 64.181 63.200 0.108 0.000 0.968 87 S HN -0.079 nan 8.310 nan 0.000 0.467 88 T N 4.746 119.330 114.554 0.051 0.000 2.720 88 T HA -0.123 4.227 4.350 -0.001 0.000 0.268 88 T C 2.154 176.878 174.700 0.040 0.000 1.037 88 T CA 1.728 63.853 62.100 0.041 0.000 1.144 88 T CB -0.480 68.408 68.868 0.034 0.000 0.864 88 T HN 0.790 nan 8.240 nan 0.000 0.444 89 A N 1.826 124.670 122.820 0.040 0.000 1.883 89 A HA -0.039 4.280 4.320 -0.001 0.000 0.217 89 A C 2.293 179.897 177.584 0.034 0.000 1.186 89 A CA 1.167 53.227 52.037 0.038 0.000 0.624 89 A CB -0.865 18.159 19.000 0.040 0.000 0.822 89 A HN 0.411 nan 8.150 nan 0.000 0.444 90 L N -0.115 121.121 121.223 0.022 0.000 2.017 90 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 90 L C 2.382 179.264 176.870 0.019 0.000 1.073 90 L CA 1.932 56.761 54.840 -0.020 0.000 0.745 90 L CB -1.004 41.011 42.059 -0.073 0.000 0.894 90 L HN 0.469 nan 8.230 nan 0.000 0.432 91 L N -0.140 121.111 121.223 0.046 0.000 2.046 91 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 91 L C 2.811 179.709 176.870 0.047 0.000 1.077 91 L CA 1.224 56.100 54.840 0.060 0.000 0.747 91 L CB -0.810 41.285 42.059 0.059 0.000 0.896 91 L HN 0.300 nan 8.230 nan 0.000 0.432 92 A N -0.194 122.651 122.820 0.041 0.000 1.969 92 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 92 A C 2.199 179.818 177.584 0.058 0.000 1.169 92 A CA 1.342 53.400 52.037 0.035 0.000 0.635 92 A CB -0.546 18.471 19.000 0.028 0.000 0.810 92 A HN 0.312 nan 8.150 nan 0.000 0.445 93 L N -0.018 121.255 121.223 0.084 0.000 2.093 93 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 93 L C 2.190 179.217 176.870 0.262 0.000 1.085 93 L CA 1.520 56.457 54.840 0.161 0.000 0.755 93 L CB -0.421 41.732 42.059 0.157 0.000 0.904 93 L HN 0.434 nan 8.230 nan 0.000 0.435 94 I N -0.350 120.322 120.570 0.171 0.000 2.151 94 I HA -0.336 3.834 4.170 -0.001 0.000 0.243 94 I C 2.004 178.204 176.117 0.138 0.000 1.080 94 I CA 1.621 63.027 61.300 0.176 0.000 1.339 94 I CB -0.524 37.565 38.000 0.149 0.000 1.039 94 I HN 0.288 nan 8.210 nan 0.000 0.409 95 D N 0.779 121.204 120.400 0.042 0.000 2.144 95 D HA -0.106 4.533 4.640 -0.001 0.000 0.200 95 D C 2.239 178.563 176.300 0.039 0.000 0.978 95 D CA 1.427 55.415 54.000 -0.019 0.000 0.833 95 D CB -0.147 40.623 40.800 -0.050 0.000 0.961 95 D HN 0.360 nan 8.370 nan 0.000 0.470 96 A N 0.318 123.177 122.820 0.066 0.000 1.877 96 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 96 A C 2.098 179.696 177.584 0.024 0.000 1.186 96 A CA 0.979 53.026 52.037 0.017 0.000 0.620 96 A CB -1.036 17.950 19.000 -0.024 0.000 0.822 96 A HN 0.132 nan 8.150 nan 0.000 0.443 97 F N 1.370 121.345 119.950 0.042 0.000 2.095 97 F HA -0.241 4.286 4.527 -0.001 0.000 0.298 97 F C 3.074 178.917 175.800 0.071 0.000 1.104 97 F CA 2.122 60.158 58.000 0.061 0.000 1.232 97 F CB -0.326 38.721 39.000 0.078 0.000 0.987 97 F HN 0.364 nan 8.300 nan 0.000 0.475 98 S N -0.576 115.294 115.700 0.283 0.000 2.383 98 S HA -0.229 4.241 4.470 -0.001 0.000 0.227 98 S C 1.714 176.403 174.600 0.149 0.000 1.026 98 S CA 1.135 59.478 58.200 0.239 0.000 0.981 98 S CB -0.730 62.589 63.200 0.198 0.000 0.818 98 S HN 0.502 nan 8.310 nan 0.000 0.472 99 Q N 0.716 120.564 119.800 0.080 0.000 2.378 99 Q HA 0.110 4.450 4.340 -0.001 0.000 0.205 99 Q C 1.884 177.902 176.000 0.029 0.000 0.954 99 Q CA 0.710 56.539 55.803 0.043 0.000 0.901 99 Q CB -0.157 28.588 28.738 0.012 0.000 0.981 99 Q HN 0.693 nan 8.270 nan 0.000 0.483 100 Q N -0.756 119.055 119.800 0.019 0.000 2.403 100 Q HA 0.086 4.426 4.340 -0.001 0.000 0.203 100 Q C 0.593 176.589 176.000 -0.006 0.000 0.932 100 Q CA 0.408 56.203 55.803 -0.014 0.000 0.945 100 Q CB 0.660 29.355 28.738 -0.071 0.000 1.045 100 Q HN 0.497 nan 8.270 nan 0.000 0.511 101 G N 1.451 110.266 108.800 0.026 0.000 2.136 101 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.242 101 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.242 101 G C -0.200 174.563 174.900 -0.228 0.000 0.989 101 G CA -0.040 45.029 45.100 -0.052 0.000 0.682 101 G HN 0.196 nan 8.290 nan 0.000 0.522 102 K N -0.551 119.836 120.400 -0.022 0.000 2.118 102 K HA 0.658 4.978 4.320 -0.001 0.000 0.254 102 K C 0.242 176.919 176.600 0.128 0.000 0.961 102 K CA -1.176 55.137 56.287 0.044 0.000 0.876 102 K CB 1.849 34.496 32.500 0.245 0.000 1.077 102 K HN 0.125 nan 8.250 nan 0.000 0.440 103 L N 2.585 123.870 121.223 0.103 0.000 2.559 103 L HA 0.046 4.386 4.340 -0.001 0.000 0.274 103 L C -1.003 175.927 176.870 0.099 0.000 1.205 103 L CA 0.443 55.372 54.840 0.148 0.000 0.907 103 L CB 0.463 42.570 42.059 0.080 0.000 1.153 103 L HN 0.273 nan 8.230 nan 0.000 0.490 104 V N 5.762 125.742 119.914 0.111 0.000 2.448 104 V HA 0.832 4.951 4.120 -0.001 0.000 0.295 104 V C 0.132 176.263 176.094 0.062 0.000 1.025 104 V CA -0.203 62.122 62.300 0.042 0.000 0.859 104 V CB 1.138 33.043 31.823 0.137 0.000 0.988 104 V HN 1.028 nan 8.190 nan 0.000 0.431 105 A N 3.992 126.877 122.820 0.107 0.000 2.386 105 A HA 1.027 5.346 4.320 -0.001 0.000 0.311 105 A C -0.412 177.411 177.584 0.398 0.000 1.068 105 A CA -0.204 51.983 52.037 0.251 0.000 0.743 105 A CB 1.847 20.885 19.000 0.063 0.000 1.258 105 A HN 1.532 nan 8.150 nan 0.000 0.429 106 A N 1.517 124.597 122.820 0.433 0.000 2.594 106 A HA 0.809 5.128 4.320 -0.001 0.000 0.295 106 A C -1.048 176.414 177.584 -0.204 0.000 1.071 106 A CA -0.279 51.833 52.037 0.125 0.000 0.685 106 A CB 0.903 19.859 19.000 -0.072 0.000 1.285 106 A HN 1.542 nan 8.150 nan 0.000 0.405 110 T N 1.938 116.294 114.554 -0.329 0.000 2.777 110 T HA -0.030 4.320 4.350 -0.001 0.000 0.266 110 T C -0.620 173.751 174.700 -0.548 0.000 1.040 110 T CA 2.128 64.007 62.100 -0.369 0.000 1.141 110 T CB -0.883 67.836 68.868 -0.248 0.000 0.868 110 T HN 0.386 nan 8.240 nan 0.000 0.444 111 P HA 0.044 nan 4.420 nan 0.000 0.218 111 P C 1.289 178.489 177.300 -0.166 0.000 1.149 111 P CA 0.957 63.805 63.100 -0.421 0.000 0.817 111 P CB -0.100 31.547 31.700 -0.089 0.000 0.785 112 A N -0.638 122.047 122.820 -0.226 0.000 1.855 112 A HA -0.037 4.282 4.320 -0.001 0.000 0.213 112 A C 2.094 179.566 177.584 -0.187 0.000 1.195 112 A CA 1.072 52.995 52.037 -0.190 0.000 0.610 112 A CB -1.407 17.316 19.000 -0.462 0.000 0.837 112 A HN 0.079 nan 8.150 nan 0.000 0.444 113 L N -0.454 120.535 121.223 -0.390 0.000 2.395 113 L HA -0.036 4.303 4.340 -0.001 0.000 0.218 113 L C 1.968 178.775 176.870 -0.105 0.000 1.130 113 L CA 0.388 55.071 54.840 -0.262 0.000 0.826 113 L CB -0.109 41.715 42.059 -0.390 0.000 0.941 113 L HN 0.258 nan 8.230 nan 0.000 0.451 114 V N -1.672 118.171 119.914 -0.118 0.000 2.735 114 V HA -0.006 4.114 4.120 -0.001 0.000 0.234 114 V C 2.016 178.219 176.094 0.182 0.000 1.121 114 V CA 0.605 62.912 62.300 0.011 0.000 1.160 114 V CB -0.415 31.396 31.823 -0.021 0.000 0.908 114 V HN 0.051 nan 8.190 nan 0.000 0.495 115 F N 1.661 121.671 119.950 0.100 0.000 2.084 115 F HA 0.033 4.560 4.527 -0.001 0.000 0.296 115 F C 2.551 178.416 175.800 0.109 0.000 1.111 115 F CA 1.131 59.222 58.000 0.151 0.000 1.224 115 F CB -1.625 37.517 39.000 0.238 0.000 0.991 115 F HN 0.122 nan 8.300 nan 0.000 0.471 116 A N 0.202 123.189 122.820 0.279 0.000 1.873 116 A HA -0.154 4.165 4.320 -0.001 0.000 0.215 116 A C 2.364 180.034 177.584 0.143 0.000 1.186 116 A CA 1.970 54.123 52.037 0.193 0.000 0.616 116 A CB -0.831 18.282 19.000 0.189 0.000 0.823 116 A HN 0.239 nan 8.150 nan 0.000 0.442 117 K N -0.641 119.838 120.400 0.132 0.000 2.148 117 K HA -0.004 4.315 4.320 -0.001 0.000 0.204 117 K C 1.697 178.347 176.600 0.083 0.000 1.050 117 K CA 1.302 57.646 56.287 0.095 0.000 0.942 117 K CB -0.267 32.284 32.500 0.086 0.000 0.724 117 K HN 0.654 nan 8.250 nan 0.000 0.446 118 Q N 0.100 119.964 119.800 0.106 0.000 2.220 118 Q HA 0.179 4.519 4.340 -0.001 0.000 0.205 118 Q C -0.535 175.510 176.000 0.076 0.000 0.865 118 Q CA 0.028 55.885 55.803 0.089 0.000 0.960 118 Q CB 0.913 29.713 28.738 0.103 0.000 1.097 118 Q HN 0.372 nan 8.270 nan 0.000 0.493 119 Q N 0.685 120.535 119.800 0.082 0.000 2.460 119 Q HA -0.154 4.185 4.340 -0.001 0.000 0.311 119 Q C -0.674 175.327 176.000 0.002 0.000 1.396 119 Q CA 0.891 56.722 55.803 0.047 0.000 0.838 119 Q CB -1.091 27.659 28.738 0.021 0.000 1.140 119 Q HN 0.220 nan 8.270 nan 0.000 0.415 120 K N -0.050 120.369 120.400 0.030 0.000 2.164 120 K HA 0.496 4.815 4.320 -0.001 0.000 0.258 120 K C 0.581 177.106 176.600 -0.125 0.000 0.951 120 K CA -1.015 55.162 56.287 -0.182 0.000 0.844 120 K CB 0.475 32.869 32.500 -0.177 0.000 1.099 120 K HN 0.185 nan 8.250 nan 0.000 0.435 121 F N -0.869 118.992 119.950 -0.149 0.000 3.074 121 F HA -0.229 4.297 4.527 -0.001 0.000 0.287 121 F C 0.328 176.072 175.800 -0.093 0.000 0.932 121 F CA -0.151 57.759 58.000 -0.149 0.000 0.995 121 F CB -2.136 36.708 39.000 -0.260 0.000 0.966 121 F HN 0.156 nan 8.300 nan 0.000 0.721 122 V N 0.540 120.463 119.914 0.015 0.000 2.617 122 V HA 0.321 4.440 4.120 -0.001 0.000 0.304 122 V C 1.478 177.574 176.094 0.004 0.000 1.040 122 V CA 1.481 63.787 62.300 0.009 0.000 1.149 122 V CB 0.629 32.446 31.823 -0.010 0.000 0.914 122 V HN 1.106 nan 8.190 nan 0.000 0.487 123 G N 3.560 112.345 108.800 -0.025 0.000 2.217 123 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.246 123 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.246 123 G C 0.380 175.154 174.900 -0.210 0.000 0.990 123 G CA 0.178 45.245 45.100 -0.055 0.000 0.627 123 G HN 1.526 nan 8.290 nan 0.000 0.522 124 A N 0.594 123.248 122.820 -0.276 0.000 2.327 124 A HA 0.795 5.114 4.320 -0.001 0.000 0.283 124 A C 0.876 178.057 177.584 -0.672 0.000 1.127 124 A CA -0.140 51.429 52.037 -0.780 0.000 0.810 124 A CB 0.484 19.274 19.000 -0.349 0.000 1.066 124 A HN 0.491 nan 8.150 nan 0.000 0.492 128 C N 0.363 119.809 119.300 0.243 0.000 3.260 128 C HA 0.675 5.135 4.460 -0.001 0.000 0.366 128 C C -0.208 174.883 174.990 0.168 0.000 1.537 128 C CA -0.963 58.158 59.018 0.173 0.000 1.160 128 C CB 0.290 28.128 27.740 0.163 0.000 1.760 128 C HN 1.114 nan 8.230 nan 0.000 0.432 129 H N 1.772 120.863 119.070 0.036 0.000 2.897 129 H HA 0.167 4.722 4.556 -0.001 0.000 0.347 129 H C -1.660 173.408 175.328 -0.432 0.000 1.068 129 H CA 0.120 56.108 56.048 -0.102 0.000 1.426 129 H CB 1.398 31.150 29.762 -0.017 0.000 1.410 129 H HN 0.394 nan 8.280 nan 0.000 0.597 130 P HA -0.154 nan 4.420 nan 0.000 0.217 130 P C 0.879 177.689 177.300 -0.816 0.000 1.148 130 P CA 1.249 63.333 63.100 -1.692 0.000 0.828 130 P CB 0.323 31.371 31.700 -1.087 0.000 0.783 131 N N -1.887 116.679 118.700 -0.223 0.000 2.550 131 N HA -0.023 4.717 4.740 -0.001 0.000 0.186 131 N C 0.510 175.715 175.510 -0.508 0.000 1.110 131 N CA 0.794 53.653 53.050 -0.319 0.000 0.912 131 N CB -0.369 37.888 38.487 -0.383 0.000 0.968 131 N HN 0.238 nan 8.380 nan 0.000 0.448 132 F N -1.367 118.521 119.950 -0.104 0.000 2.688 132 F HA 0.284 4.810 4.527 -0.000 0.000 0.310 132 F C 1.122 176.996 175.800 0.123 0.000 1.098 132 F CA -0.687 57.245 58.000 -0.112 0.000 1.228 132 F CB -0.033 38.798 39.000 -0.282 0.000 1.042 132 F HN -0.180 nan 8.300 nan 0.000 0.557 133 F N 1.516 121.561 119.950 0.157 0.000 2.192 133 F HA -0.238 4.289 4.527 -0.001 0.000 0.301 133 F C 2.340 178.234 175.800 0.157 0.000 1.079 133 F CA 1.459 59.532 58.000 0.122 0.000 1.303 133 F CB -1.015 38.020 39.000 0.059 0.000 1.024 133 F HN 0.152 nan 8.300 nan 0.000 0.494 134 D N -1.589 119.039 120.400 0.379 0.000 2.350 134 D HA -0.192 4.447 4.640 -0.001 0.000 0.216 134 D C 1.437 177.909 176.300 0.286 0.000 0.968 134 D CA 1.109 55.275 54.000 0.277 0.000 0.894 134 D CB -1.022 39.902 40.800 0.207 0.000 0.909 134 D HN 0.260 nan 8.370 nan 0.000 0.520 135 H N -0.462 118.720 119.070 0.187 0.000 2.548 135 H HA 0.248 4.804 4.556 -0.001 0.000 0.268 135 H C 0.253 175.648 175.328 0.112 0.000 0.975 135 H CA 0.094 56.229 56.048 0.145 0.000 1.195 135 H CB 0.262 30.117 29.762 0.155 0.000 1.397 135 H HN 0.159 nan 8.280 nan 0.000 0.572 136 I N 2.015 122.726 120.570 0.235 0.000 2.336 136 I HA 0.247 4.416 4.170 -0.001 0.000 0.292 136 I C -2.212 173.952 176.117 0.080 0.000 0.991 136 I CA -3.360 58.026 61.300 0.144 0.000 1.227 136 I CB 1.106 39.181 38.000 0.126 0.000 1.366 136 I HN -0.172 nan 8.210 nan 0.000 0.466 137 P HA 0.016 nan 4.420 nan 0.000 0.262 137 P C 1.044 178.345 177.300 0.002 0.000 1.182 137 P CA 0.202 63.316 63.100 0.022 0.000 0.761 137 P CB 0.514 32.221 31.700 0.011 0.000 0.795 138 S N 2.673 118.372 115.700 -0.002 0.000 2.400 138 S HA -0.212 4.257 4.470 -0.001 0.000 0.232 138 S C 1.429 176.008 174.600 -0.034 0.000 1.025 138 S CA 1.163 59.350 58.200 -0.021 0.000 0.993 138 S CB -0.707 62.485 63.200 -0.013 0.000 0.808 138 S HN 0.628 nan 8.310 nan 0.000 0.478 139 E N 1.496 121.681 120.200 -0.026 0.000 2.427 139 E HA -0.066 4.283 4.350 -0.001 0.000 0.196 139 E C 1.456 178.030 176.600 -0.043 0.000 1.028 139 E CA 0.372 56.754 56.400 -0.030 0.000 0.864 139 E CB -0.215 29.473 29.700 -0.020 0.000 0.813 139 E HN 0.508 nan 8.360 nan 0.000 0.514 140 R N 0.319 120.788 120.500 -0.051 0.000 2.307 140 R HA 0.230 4.570 4.340 -0.001 0.000 0.200 140 R C 0.647 176.901 176.300 -0.077 0.000 0.893 140 R CA -0.386 55.667 56.100 -0.077 0.000 1.042 140 R CB -0.189 30.067 30.300 -0.073 0.000 1.059 140 R HN 0.132 nan 8.270 nan 0.000 0.530 141 L N 2.039 123.218 121.223 -0.074 0.000 2.360 141 L HA 0.171 4.510 4.340 -0.001 0.000 0.276 141 L C 0.008 176.794 176.870 -0.139 0.000 1.121 141 L CA 0.146 54.920 54.840 -0.110 0.000 0.845 141 L CB 1.195 43.158 42.059 -0.159 0.000 1.143 141 L HN -0.093 nan 8.230 nan 0.000 0.452 142 S N 4.856 120.484 115.700 -0.119 0.000 2.489 142 S HA 0.488 4.957 4.470 -0.001 0.000 0.291 142 S C 0.738 175.226 174.600 -0.186 0.000 1.151 142 S CA -0.612 57.526 58.200 -0.103 0.000 1.082 142 S CB 0.757 63.949 63.200 -0.013 0.000 1.019 142 S HN 0.806 nan 8.310 nan 0.000 0.492 143 R N 1.864 122.251 120.500 -0.189 0.000 2.427 143 R HA 0.206 4.546 4.340 -0.001 0.000 0.262 143 R C 0.046 176.351 176.300 0.009 0.000 0.943 143 R CA -0.311 55.684 56.100 -0.175 0.000 1.081 143 R CB 0.302 30.462 30.300 -0.233 0.000 1.166 143 R HN 0.579 nan 8.270 nan 0.000 0.534 144 Q N 0.624 120.440 119.800 0.027 0.000 2.368 144 Q HA 0.119 4.458 4.340 -0.001 0.000 0.237 144 Q C 0.974 177.038 176.000 0.105 0.000 0.987 144 Q CA 0.183 56.029 55.803 0.071 0.000 0.896 144 Q CB 0.880 29.667 28.738 0.082 0.000 1.241 144 Q HN 0.106 nan 8.270 nan 0.000 0.485 145 R N -0.145 120.420 120.500 0.108 0.000 2.096 145 R HA -0.011 4.328 4.340 -0.001 0.000 0.235 145 R C 0.247 176.626 176.300 0.131 0.000 1.127 145 R CA 0.830 56.992 56.100 0.103 0.000 0.968 145 R CB 0.227 30.579 30.300 0.087 0.000 0.861 145 R HN 0.241 nan 8.270 nan 0.000 0.440 146 V N -0.125 119.904 119.914 0.192 0.000 2.638 146 V HA 0.241 4.361 4.120 -0.001 0.000 0.306 146 V C -0.930 175.353 176.094 0.316 0.000 1.052 146 V CA -1.086 61.368 62.300 0.256 0.000 0.885 146 V CB 2.036 34.017 31.823 0.264 0.000 0.999 146 V HN 0.206 nan 8.190 nan 0.000 0.424 147 C N 6.181 125.664 119.300 0.304 0.000 2.364 147 C HA 0.716 5.175 4.460 -0.001 0.000 0.324 147 C C -1.064 174.162 174.990 0.393 0.000 1.234 147 C CA -0.599 58.595 59.018 0.294 0.000 1.417 147 C CB 0.355 28.205 27.740 0.183 0.000 2.101 147 C HN 0.863 nan 8.230 nan 0.000 0.466 148 Y N 5.308 125.782 120.300 0.290 0.000 2.331 148 Y HA 0.551 5.100 4.550 -0.001 0.000 0.338 148 Y C -1.181 174.849 175.900 0.217 0.000 0.992 148 Y CA -0.903 57.354 58.100 0.261 0.000 1.121 148 Y CB 0.904 39.572 38.460 0.347 0.000 1.184 148 Y HN 0.745 nan 8.280 nan 0.000 0.469 149 Y N 6.000 126.000 120.300 -0.501 0.000 2.575 149 Y HA 0.541 5.091 4.550 -0.001 0.000 0.326 149 Y C 0.560 175.985 175.900 -0.792 0.000 0.979 149 Y CA -0.566 57.247 58.100 -0.478 0.000 1.286 149 Y CB 0.955 39.271 38.460 -0.240 0.000 1.093 149 Y HN 0.790 nan 8.280 nan 0.000 0.501 150 A N 2.765 124.911 122.820 -1.124 0.000 1.930 150 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 150 A C 2.064 179.212 177.584 -0.728 0.000 1.175 150 A CA 2.204 53.689 52.037 -0.920 0.000 0.627 150 A CB -0.671 18.089 19.000 -0.400 0.000 0.815 150 A HN 0.738 nan 8.150 nan 0.000 0.443 151 T N 0.192 114.261 114.554 -0.808 0.000 2.778 151 T HA -0.169 4.180 4.350 -0.001 0.000 0.269 151 T C 1.487 175.948 174.700 -0.397 0.000 1.050 151 T CA 1.865 63.631 62.100 -0.556 0.000 1.137 151 T CB -0.181 68.373 68.868 -0.525 0.000 0.860 151 T HN 0.682 nan 8.240 nan 0.000 0.468 152 Q N -0.726 118.910 119.800 -0.273 0.000 2.155 152 Q HA 0.196 4.535 4.340 -0.001 0.000 0.220 152 Q C -0.731 175.305 176.000 0.061 0.000 0.819 152 Q CA -0.252 55.565 55.803 0.024 0.000 1.032 152 Q CB 0.366 29.311 28.738 0.345 0.000 1.151 152 Q HN 0.667 nan 8.270 nan 0.000 0.487 153 H N 0.013 119.092 119.070 0.015 0.000 2.604 153 H HA -0.190 4.366 4.556 -0.001 0.000 0.321 153 H C -1.013 174.385 175.328 0.117 0.000 1.132 153 H CA 0.212 56.332 56.048 0.121 0.000 1.129 153 H CB -1.214 28.653 29.762 0.176 0.000 1.526 153 H HN 0.155 nan 8.280 nan 0.000 0.415 154 L N 1.084 122.333 121.223 0.044 0.000 2.349 154 L HA 0.560 4.900 4.340 -0.001 0.000 0.278 154 L C -1.203 175.765 176.870 0.163 0.000 0.996 154 L CA -0.932 53.856 54.840 -0.085 0.000 0.825 154 L CB 1.430 43.239 42.059 -0.416 0.000 1.243 154 L HN 0.279 nan 8.230 nan 0.000 0.412 155 L N 5.145 126.513 121.223 0.242 0.000 2.333 155 L HA 0.845 5.184 4.340 -0.001 0.000 0.280 155 L C -0.333 176.754 176.870 0.361 0.000 1.004 155 L CA 0.275 55.329 54.840 0.357 0.000 0.820 155 L CB 1.863 44.072 42.059 0.250 0.000 1.247 155 L HN 0.843 nan 8.230 nan 0.000 0.416 156 T N 0.851 115.600 114.554 0.325 0.000 2.916 156 T HA 0.876 5.226 4.350 -0.001 0.000 0.292 156 T C -0.476 174.326 174.700 0.169 0.000 1.055 156 T CA -0.708 61.532 62.100 0.233 0.000 1.009 156 T CB 1.800 70.764 68.868 0.160 0.000 1.118 156 T HN 0.624 nan 8.240 nan 0.000 0.497 157 S N -0.708 114.958 115.700 -0.057 0.000 2.643 157 S HA 0.380 4.850 4.470 -0.001 0.000 0.270 157 S C -0.042 174.483 174.600 -0.124 0.000 1.166 157 S CA -0.622 57.527 58.200 -0.085 0.000 0.815 157 S CB 1.855 64.952 63.200 -0.172 0.000 1.139 157 S HN 0.824 nan 8.310 nan 0.000 0.472 158 Q N -0.116 119.643 119.800 -0.070 0.000 2.324 158 Q HA 0.363 4.703 4.340 -0.001 0.000 0.207 158 Q C 0.806 176.786 176.000 -0.034 0.000 0.928 158 Q CA 0.431 56.209 55.803 -0.043 0.000 0.890 158 Q CB 0.635 29.349 28.738 -0.041 0.000 1.001 158 Q HN 0.778 nan 8.270 nan 0.000 0.517 159 G N -0.567 108.206 108.800 -0.045 0.000 2.430 159 G HA2 0.179 4.139 3.960 -0.001 0.000 0.300 159 G HA3 0.179 4.139 3.960 -0.001 0.000 0.300 159 G C -2.676 172.214 174.900 -0.017 0.000 1.330 159 G CA -0.888 44.227 45.100 0.025 0.000 0.813 159 G HN -0.326 nan 8.290 nan 0.000 0.487 160 P HA -0.045 nan 4.420 nan 0.000 0.216 160 P C 1.909 179.207 177.300 -0.002 0.000 1.153 160 P CA 2.057 65.150 63.100 -0.011 0.000 0.858 160 P CB 0.120 31.812 31.700 -0.012 0.000 0.789 161 G N -1.530 107.269 108.800 -0.001 0.000 2.744 161 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.211 161 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.211 161 G C 1.111 176.016 174.900 0.008 0.000 1.143 161 G CA 1.191 46.291 45.100 0.001 0.000 0.788 161 G HN 0.403 nan 8.290 nan 0.000 0.534 162 T N -3.536 111.021 114.554 0.006 0.000 3.044 162 T HA 0.547 4.897 4.350 -0.001 0.000 0.260 162 T C 2.182 176.915 174.700 0.055 0.000 1.019 162 T CA 0.942 63.058 62.100 0.026 0.000 0.921 162 T CB 0.705 69.582 68.868 0.015 0.000 1.053 162 T HN 0.136 nan 8.240 nan 0.000 0.533 163 A N 1.795 124.641 122.820 0.044 0.000 1.930 163 A HA 0.236 4.555 4.320 -0.001 0.000 0.217 163 A C 2.191 179.870 177.584 0.158 0.000 1.175 163 A CA 0.953 53.050 52.037 0.101 0.000 0.627 163 A CB -0.773 18.262 19.000 0.057 0.000 0.815 163 A HN 0.523 nan 8.150 nan 0.000 0.443 164 L N -0.696 120.579 121.223 0.086 0.000 2.017 164 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 164 L C 2.609 179.510 176.870 0.052 0.000 1.073 164 L CA 1.787 56.662 54.840 0.057 0.000 0.745 164 L CB -0.574 41.506 42.059 0.034 0.000 0.894 164 L HN 0.453 nan 8.230 nan 0.000 0.432 165 E N -0.481 119.759 120.200 0.067 0.000 2.085 165 E HA -0.284 4.065 4.350 -0.001 0.000 0.194 165 E C 1.948 178.566 176.600 0.031 0.000 0.994 165 E CA 1.681 58.112 56.400 0.051 0.000 0.801 165 E CB -0.246 29.500 29.700 0.078 0.000 0.743 165 E HN 0.391 nan 8.360 nan 0.000 0.453 166 F N 1.340 121.242 119.950 -0.079 0.000 2.102 166 F HA -0.165 4.362 4.527 -0.001 0.000 0.298 166 F C 2.169 177.896 175.800 -0.121 0.000 1.105 166 F CA 1.547 59.484 58.000 -0.106 0.000 1.239 166 F CB -0.432 38.541 39.000 -0.046 0.000 0.991 166 F HN -0.038 nan 8.300 nan 0.000 0.474 167 A N 0.738 123.497 122.820 -0.101 0.000 1.930 167 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 167 A C 2.295 179.753 177.584 -0.209 0.000 1.175 167 A CA 1.703 53.607 52.037 -0.222 0.000 0.627 167 A CB -1.210 17.758 19.000 -0.052 0.000 0.815 167 A HN 0.517 nan 8.150 nan 0.000 0.443 168 L N -0.516 120.618 121.223 -0.150 0.000 2.083 168 L HA -0.067 4.273 4.340 -0.001 0.000 0.209 168 L C 2.048 178.786 176.870 -0.220 0.000 1.083 168 L CA 0.412 55.166 54.840 -0.142 0.000 0.752 168 L CB -0.807 41.203 42.059 -0.082 0.000 0.899 168 L HN 0.447 nan 8.230 nan 0.000 0.433 172 A N 1.527 124.335 122.820 -0.020 0.000 1.908 172 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 172 A C 2.114 179.706 177.584 0.012 0.000 1.181 172 A CA 1.807 53.853 52.037 0.015 0.000 0.627 172 A CB -0.715 18.309 19.000 0.041 0.000 0.818 172 A HN 0.394 nan 8.150 nan 0.000 0.445 173 L N -1.004 120.186 121.223 -0.055 0.000 2.093 173 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 173 L C 2.492 179.344 176.870 -0.030 0.000 1.085 173 L CA 0.997 55.785 54.840 -0.088 0.000 0.755 173 L CB -0.364 41.553 42.059 -0.236 0.000 0.904 173 L HN 0.367 nan 8.230 nan 0.000 0.435 174 L N -1.182 120.039 121.223 -0.002 0.000 2.209 174 L HA 0.022 4.361 4.340 -0.001 0.000 0.207 174 L C 1.885 178.773 176.870 0.030 0.000 1.094 174 L CA 0.897 55.729 54.840 -0.013 0.000 0.790 174 L CB -0.182 41.830 42.059 -0.079 0.000 0.932 174 L HN 0.206 nan 8.230 nan 0.000 0.447 175 A N -0.970 121.920 122.820 0.116 0.000 2.653 175 A HA 0.554 4.874 4.320 -0.001 0.000 0.248 175 A C 0.645 178.288 177.584 0.097 0.000 1.211 175 A CA 0.383 52.505 52.037 0.141 0.000 0.991 175 A CB 0.495 19.689 19.000 0.323 0.000 1.252 175 A HN 0.316 nan 8.150 nan 0.000 0.593 176 G N -1.505 107.338 108.800 0.072 0.000 2.650 176 G HA2 0.092 4.051 3.960 -0.001 0.000 0.686 176 G HA3 0.092 4.051 3.960 -0.001 0.000 0.686 176 G C 0.419 175.350 174.900 0.052 0.000 1.205 176 G CA -0.396 44.736 45.100 0.053 0.000 0.781 176 G HN 0.686 nan 8.290 nan 0.000 0.648 177 V N 1.095 121.039 119.914 0.050 0.000 2.490 177 V HA -0.138 3.982 4.120 -0.001 0.000 0.250 177 V C 2.647 178.769 176.094 0.046 0.000 1.061 177 V CA 2.939 65.272 62.300 0.054 0.000 1.064 177 V CB -0.571 31.287 31.823 0.058 0.000 0.670 177 V HN 0.826 nan 8.190 nan 0.000 0.461 178 E N -0.322 119.901 120.200 0.040 0.000 2.058 178 E HA -0.268 4.082 4.350 -0.001 0.000 0.194 178 E C 2.164 178.792 176.600 0.048 0.000 0.997 178 E CA 1.536 57.959 56.400 0.037 0.000 0.801 178 E CB -0.237 29.476 29.700 0.022 0.000 0.746 178 E HN 0.419 nan 8.360 nan 0.000 0.450 179 L N 0.982 122.228 121.223 0.037 0.000 2.046 179 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 179 L C 2.209 179.105 176.870 0.044 0.000 1.077 179 L CA 2.025 56.888 54.840 0.038 0.000 0.747 179 L CB -0.643 41.430 42.059 0.022 0.000 0.896 179 L HN 0.031 nan 8.230 nan 0.000 0.432 180 A N -1.224 121.609 122.820 0.021 0.000 1.902 180 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 180 A C 2.157 179.748 177.584 0.010 0.000 1.181 180 A CA 1.678 53.712 52.037 -0.005 0.000 0.623 180 A CB -0.542 18.456 19.000 -0.003 0.000 0.818 180 A HN 0.615 nan 8.150 nan 0.000 0.443 181 Q N -1.142 118.681 119.800 0.038 0.000 2.119 181 Q HA -0.204 4.136 4.340 -0.001 0.000 0.201 181 Q C 1.948 177.973 176.000 0.043 0.000 0.972 181 Q CA 1.920 57.745 55.803 0.037 0.000 0.847 181 Q CB -0.516 28.249 28.738 0.045 0.000 0.903 181 Q HN 0.987 nan 8.270 nan 0.000 0.433 182 H N 0.503 119.558 119.070 -0.024 0.000 2.353 182 H HA -0.063 4.493 4.556 -0.001 0.000 0.300 182 H C 1.937 177.241 175.328 -0.041 0.000 1.090 182 H CA 1.620 57.651 56.048 -0.028 0.000 1.327 182 H CB 0.045 29.789 29.762 -0.029 0.000 1.383 182 H HN -0.046 nan 8.280 nan 0.000 0.508 183 V N 0.747 120.614 119.914 -0.079 0.000 2.343 183 V HA -0.233 3.886 4.120 -0.001 0.000 0.247 183 V C 2.712 178.719 176.094 -0.146 0.000 1.051 183 V CA 1.659 63.867 62.300 -0.153 0.000 1.036 183 V CB -1.165 30.597 31.823 -0.102 0.000 0.654 183 V HN 0.718 nan 8.190 nan 0.000 0.451 184 A N -0.163 122.602 122.820 -0.091 0.000 1.969 184 A HA -0.016 4.304 4.320 -0.001 0.000 0.218 184 A C 2.443 179.982 177.584 -0.075 0.000 1.169 184 A CA 1.688 53.686 52.037 -0.065 0.000 0.635 184 A CB -0.678 18.304 19.000 -0.030 0.000 0.810 184 A HN 0.550 nan 8.150 nan 0.000 0.445 185 A N 0.358 123.119 122.820 -0.097 0.000 1.884 185 A HA -0.027 4.293 4.320 -0.001 0.000 0.219 185 A C -0.033 177.502 177.584 -0.083 0.000 1.197 185 A CA 1.587 53.575 52.037 -0.083 0.000 0.637 185 A CB -1.773 17.172 19.000 -0.091 0.000 0.827 185 A HN 0.586 nan 8.150 nan 0.000 0.450 189 L N 1.088 122.312 121.223 0.002 0.000 2.476 189 L HA 0.365 4.705 4.340 -0.001 0.000 0.264 189 L C 1.117 178.015 176.870 0.045 0.000 1.224 189 L CA 0.545 55.406 54.840 0.036 0.000 0.821 189 L CB -0.019 42.066 42.059 0.042 0.000 1.101 189 L HN 0.433 nan 8.230 nan 0.000 0.488 190 H N 2.887 121.960 119.070 0.005 0.000 2.848 190 H HA 0.031 4.587 4.556 -0.001 0.000 0.341 190 H C -1.770 173.564 175.328 0.010 0.000 1.060 190 H CA -1.253 54.800 56.048 0.007 0.000 1.444 190 H CB 1.319 31.086 29.762 0.009 0.000 1.446 190 H HN 0.350 nan 8.280 nan 0.000 0.583 191 P HA -0.183 nan 4.420 nan 0.000 0.217 191 P C 1.197 178.577 177.300 0.133 0.000 1.151 191 P CA 1.244 64.334 63.100 -0.016 0.000 0.849 191 P CB 0.380 32.020 31.700 -0.099 0.000 0.787 192 Q N -0.895 119.113 119.800 0.347 0.000 2.378 192 Q HA -0.054 4.285 4.340 -0.001 0.000 0.205 192 Q C 1.935 178.022 176.000 0.145 0.000 0.954 192 Q CA 1.026 56.962 55.803 0.220 0.000 0.901 192 Q CB -0.497 28.356 28.738 0.191 0.000 0.981 192 Q HN 0.514 nan 8.270 nan 0.000 0.483 193 Q N -0.290 119.607 119.800 0.161 0.000 2.435 193 Q HA 0.064 4.404 4.340 -0.001 0.000 0.207 193 Q C 1.501 177.558 176.000 0.094 0.000 0.956 193 Q CA 0.448 56.314 55.803 0.105 0.000 0.917 193 Q CB 0.307 29.105 28.738 0.100 0.000 0.997 193 Q HN 0.322 nan 8.270 nan 0.000 0.497 194 L N -0.985 120.292 121.223 0.090 0.000 2.590 194 L HA 0.055 4.395 4.340 -0.001 0.000 0.227 194 L C 1.788 178.704 176.870 0.078 0.000 1.099 194 L CA 0.273 55.158 54.840 0.075 0.000 0.872 194 L CB 0.092 42.182 42.059 0.052 0.000 1.088 194 L HN 0.112 nan 8.230 nan 0.000 0.479 195 T N 0.067 114.667 114.554 0.077 0.000 2.803 195 T HA -0.192 4.157 4.350 -0.001 0.000 0.269 195 T C 1.912 176.653 174.700 0.068 0.000 1.052 195 T CA 1.903 64.042 62.100 0.065 0.000 1.136 195 T CB -0.121 68.782 68.868 0.059 0.000 0.864 195 T HN 0.611 nan 8.240 nan 0.000 0.467 196 E N 0.655 120.913 120.200 0.096 0.000 2.476 196 E HA 0.373 4.722 4.350 -0.001 0.000 0.199 196 E C 1.770 178.481 176.600 0.185 0.000 1.021 196 E CA 0.031 56.490 56.400 0.097 0.000 0.907 196 E CB -0.588 29.172 29.700 0.101 0.000 0.974 196 E HN 0.371 nan 8.360 nan 0.000 0.489 197 L N 0.591 121.947 121.223 0.222 0.000 2.189 197 L HA 0.095 4.435 4.340 -0.001 0.000 0.214 197 L C 1.729 178.749 176.870 0.249 0.000 1.097 197 L CA 1.848 56.862 54.840 0.290 0.000 0.764 197 L CB -0.736 41.409 42.059 0.143 0.000 0.900 197 L HN 0.246 nan 8.230 nan 0.000 0.436 198 S N -0.164 115.613 115.700 0.129 0.000 2.700 198 S HA 0.505 4.974 4.470 -0.001 0.000 0.321 198 S C 0.962 175.568 174.600 0.010 0.000 1.161 198 S CA 0.006 58.247 58.200 0.069 0.000 1.078 198 S CB -1.013 62.213 63.200 0.044 0.000 1.302 198 S HN 0.892 nan 8.310 nan 0.000 0.540 199 G N 1.556 110.352 108.800 -0.008 0.000 2.223 199 G HA2 0.054 4.013 3.960 -0.001 0.000 0.200 199 G HA3 0.054 4.013 3.960 -0.001 0.000 0.200 199 G C -0.333 174.390 174.900 -0.295 0.000 1.061 199 G CA -0.695 44.328 45.100 -0.129 0.000 0.790 199 G HN 0.462 nan 8.290 nan 0.000 0.498 200 F N 0.000 119.944 119.950 -0.011 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 200 F CA 0.000 57.965 58.000 -0.058 0.000 1.383 200 F CB 0.000 38.944 39.000 -0.093 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574