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 2fa9_1_B DATA FIRST_RESID 13 DATA SEQUENCE SSVLQFLGLY KKTGKLVFLG LDNAGKTTLL HMLKXXXXXX XXPTLHPTSE DATA SEQUENCE ELTIAGMTFT TFDLGGGIQA RRVWKNYLPA INGIVFLVDC ADHERLLESK DATA SEQUENCE EELDSLMTDE TIANVPILIL GNKIDRPEAI SEERLREMFG LYGQTTGKGS DATA SEQUENCE VSLKELNARP LEVFMCSVLK RQGYGEGFRW MAQYID 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.557 174.600 -0.072 0.000 1.055 13 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 13 S CB 0.000 63.234 63.200 0.057 0.000 0.593 14 S N 0.214 115.888 115.700 -0.042 0.000 2.406 14 S HA 0.029 4.503 4.470 0.006 0.000 0.224 14 S C 1.931 176.552 174.600 0.034 0.000 1.030 14 S CA 1.009 59.187 58.200 -0.037 0.000 0.958 14 S CB -0.459 62.714 63.200 -0.045 0.000 0.811 14 S HN 0.620 nan 8.310 nan 0.000 0.489 15 V N 2.867 122.808 119.914 0.045 0.000 2.231 15 V HA -0.208 3.915 4.120 0.006 0.000 0.248 15 V C 2.238 178.415 176.094 0.138 0.000 1.054 15 V CA 1.698 64.054 62.300 0.093 0.000 1.015 15 V CB -0.874 30.975 31.823 0.044 0.000 0.638 15 V HN 0.432 nan 8.190 nan 0.000 0.444 16 L N -0.566 120.736 121.223 0.133 0.000 2.127 16 L HA -0.258 4.085 4.340 0.006 0.000 0.211 16 L C 2.735 179.706 176.870 0.168 0.000 1.089 16 L CA 1.674 56.624 54.840 0.182 0.000 0.757 16 L CB -0.628 41.582 42.059 0.252 0.000 0.899 16 L HN 0.467 nan 8.230 nan 0.000 0.434 17 Q N -0.801 119.065 119.800 0.111 0.000 2.046 17 Q HA -0.229 4.115 4.340 0.006 0.000 0.200 17 Q C 2.147 178.222 176.000 0.125 0.000 0.975 17 Q CA 1.602 57.453 55.803 0.079 0.000 0.836 17 Q CB -0.280 28.430 28.738 -0.047 0.000 0.896 17 Q HN 0.361 nan 8.270 nan 0.000 0.428 18 F N 1.233 121.177 119.950 -0.009 0.000 2.202 18 F HA -0.150 4.381 4.527 0.005 0.000 0.301 18 F C 1.399 177.206 175.800 0.013 0.000 1.082 18 F CA 1.201 59.193 58.000 -0.012 0.000 1.313 18 F CB 0.045 39.025 39.000 -0.033 0.000 1.024 18 F HN -0.032 nan 8.300 nan 0.000 0.495 19 L N -0.430 120.749 121.223 -0.074 0.000 2.592 19 L HA 0.265 4.609 4.340 0.006 0.000 0.227 19 L C 1.715 178.587 176.870 0.003 0.000 1.127 19 L CA 0.495 55.261 54.840 -0.123 0.000 0.884 19 L CB -0.929 41.089 42.059 -0.069 0.000 1.065 19 L HN 0.314 nan 8.230 nan 0.000 0.457 20 G N 0.824 109.636 108.800 0.020 0.000 2.179 20 G HA2 -0.293 3.670 3.960 0.006 0.000 0.257 20 G HA3 -0.293 3.670 3.960 0.006 0.000 0.257 20 G C 0.585 175.534 174.900 0.082 0.000 1.010 20 G CA 0.403 45.529 45.100 0.044 0.000 0.736 20 G HN 0.394 nan 8.290 nan 0.000 0.513 21 L N -0.988 120.314 121.223 0.132 0.000 2.766 21 L HA 0.317 4.660 4.340 0.006 0.000 0.242 21 L C 1.253 178.224 176.870 0.167 0.000 1.136 21 L CA -0.897 54.030 54.840 0.145 0.000 0.933 21 L CB 0.096 42.274 42.059 0.199 0.000 1.241 21 L HN 0.312 nan 8.230 nan 0.000 0.522 22 Y N 2.636 122.968 120.300 0.053 0.000 2.805 22 Y HA -0.122 4.431 4.550 0.005 0.000 0.337 22 Y C 1.233 177.152 175.900 0.031 0.000 1.252 22 Y CA 0.148 58.275 58.100 0.046 0.000 1.515 22 Y CB 0.360 38.845 38.460 0.041 0.000 1.305 22 Y HN 0.060 nan 8.280 nan 0.000 0.600 23 K N 1.232 121.319 120.400 -0.522 0.000 3.529 23 K HA -0.255 4.068 4.320 0.006 0.000 0.313 23 K C -0.358 176.127 176.600 -0.192 0.000 1.316 23 K CA 1.332 57.330 56.287 -0.482 0.000 0.988 23 K CB -1.133 31.024 32.500 -0.572 0.000 1.252 23 K HN 0.764 nan 8.250 nan 0.000 0.438 24 K N 1.126 121.471 120.400 -0.092 0.000 2.095 24 K HA 0.392 4.715 4.320 0.006 0.000 0.252 24 K C 0.535 177.114 176.600 -0.036 0.000 0.977 24 K CA -0.137 56.121 56.287 -0.048 0.000 0.900 24 K CB 1.453 33.945 32.500 -0.013 0.000 1.060 24 K HN 0.213 nan 8.250 nan 0.000 0.449 25 T N -1.932 112.599 114.554 -0.038 0.000 2.893 25 T HA 0.802 5.155 4.350 0.006 0.000 0.293 25 T C -0.020 174.655 174.700 -0.042 0.000 1.027 25 T CA -0.786 61.290 62.100 -0.041 0.000 0.988 25 T CB 1.975 70.821 68.868 -0.037 0.000 1.043 25 T HN 0.804 nan 8.240 nan 0.000 0.461 26 G N 1.254 110.018 108.800 -0.060 0.000 2.324 26 G HA2 0.473 4.436 3.960 0.006 0.000 0.293 26 G HA3 0.473 4.436 3.960 0.006 0.000 0.293 26 G C -2.231 172.617 174.900 -0.087 0.000 1.297 26 G CA -1.142 43.924 45.100 -0.056 0.000 0.853 26 G HN 0.779 nan 8.290 nan 0.000 0.535 27 K N 0.194 120.560 120.400 -0.056 0.000 2.463 27 K HA 0.647 4.970 4.320 0.006 0.000 0.255 27 K C -0.851 175.759 176.600 0.016 0.000 0.942 27 K CA -0.543 55.720 56.287 -0.039 0.000 0.814 27 K CB 2.337 34.829 32.500 -0.013 0.000 1.122 27 K HN 0.337 nan 8.250 nan 0.000 0.425 28 L N 3.029 124.267 121.223 0.025 0.000 2.346 28 L HA 0.599 4.942 4.340 0.006 0.000 0.274 28 L C -0.332 176.697 176.870 0.265 0.000 1.007 28 L CA -1.386 53.576 54.840 0.204 0.000 0.818 28 L CB 1.931 44.209 42.059 0.365 0.000 1.284 28 L HN 0.360 nan 8.230 nan 0.000 0.424 29 V N -1.409 118.737 119.914 0.387 0.000 2.555 29 V HA 0.573 4.696 4.120 0.006 0.000 0.302 29 V C -0.821 175.598 176.094 0.541 0.000 1.038 29 V CA -0.646 61.900 62.300 0.410 0.000 0.887 29 V CB 1.856 34.037 31.823 0.597 0.000 0.991 29 V HN 0.354 nan 8.190 nan 0.000 0.434 30 F N 4.512 124.563 119.950 0.168 0.000 2.404 30 F HA 0.811 5.342 4.527 0.005 0.000 0.354 30 F C 0.016 175.804 175.800 -0.021 0.000 1.122 30 F CA -1.531 56.512 58.000 0.072 0.000 1.080 30 F CB 0.981 40.006 39.000 0.042 0.000 1.131 30 F HN 0.416 nan 8.300 nan 0.000 0.471 31 L N 1.446 122.714 121.223 0.074 0.000 2.257 31 L HA 1.034 5.377 4.340 0.006 0.000 0.257 31 L C 0.307 176.901 176.870 -0.460 0.000 1.033 31 L CA -0.949 53.793 54.840 -0.164 0.000 0.835 31 L CB 2.360 44.285 42.059 -0.223 0.000 1.398 31 L HN 0.723 nan 8.230 nan 0.000 0.429 32 G N -0.254 108.209 108.800 -0.562 0.000 2.361 32 G HA2 0.130 4.094 3.960 0.006 0.000 0.331 32 G HA3 0.130 4.094 3.960 0.006 0.000 0.331 32 G C -1.488 173.214 174.900 -0.330 0.000 1.324 32 G CA -1.119 43.501 45.100 -0.800 0.000 0.984 32 G HN 0.439 nan 8.290 nan 0.000 0.586 33 L N 0.873 121.962 121.223 -0.223 0.000 2.476 33 L HA 0.320 4.663 4.340 0.006 0.000 0.255 33 L C 0.803 177.621 176.870 -0.087 0.000 1.218 33 L CA -0.609 54.174 54.840 -0.095 0.000 0.819 33 L CB 0.220 42.259 42.059 -0.032 0.000 1.119 33 L HN 0.808 nan 8.230 nan 0.000 0.485 34 D N 0.208 120.573 120.400 -0.059 0.000 2.399 34 D HA -0.013 4.630 4.640 0.006 0.000 0.241 34 D C 0.352 176.626 176.300 -0.043 0.000 1.133 34 D CA -0.288 53.678 54.000 -0.057 0.000 0.890 34 D CB 0.638 41.386 40.800 -0.088 0.000 1.201 34 D HN 0.646 nan 8.370 nan 0.000 0.432 35 N N -0.388 118.298 118.700 -0.023 0.000 2.948 35 N HA -0.226 4.517 4.740 0.006 0.000 0.239 35 N C 0.785 176.287 175.510 -0.014 0.000 0.954 35 N CA 1.358 54.405 53.050 -0.005 0.000 0.941 35 N CB -1.249 37.235 38.487 -0.005 0.000 1.101 35 N HN 0.539 nan 8.380 nan 0.000 0.579 36 A N -0.344 122.453 122.820 -0.040 0.000 2.016 36 A HA 0.517 4.841 4.320 0.006 0.000 0.217 36 A C 1.910 179.464 177.584 -0.051 0.000 1.162 36 A CA 1.880 53.883 52.037 -0.058 0.000 0.662 36 A CB -0.274 18.656 19.000 -0.117 0.000 0.812 36 A HN 1.450 nan 8.150 nan 0.000 0.450 37 G N -0.385 108.388 108.800 -0.045 0.000 2.205 37 G HA2 -0.233 3.731 3.960 0.006 0.000 0.180 37 G HA3 -0.233 3.731 3.960 0.006 0.000 0.180 37 G C 0.953 175.815 174.900 -0.063 0.000 1.004 37 G CA 0.732 45.804 45.100 -0.047 0.000 0.670 37 G HN 0.737 nan 8.290 nan 0.000 0.496 38 K N 0.006 120.378 120.400 -0.047 0.000 2.063 38 K HA -0.090 4.233 4.320 0.006 0.000 0.208 38 K C 2.054 178.660 176.600 0.010 0.000 1.048 38 K CA 2.060 58.363 56.287 0.027 0.000 0.928 38 K CB -0.750 31.796 32.500 0.077 0.000 0.713 38 K HN 0.211 nan 8.250 nan 0.000 0.442 39 T N 1.251 115.748 114.554 -0.095 0.000 2.708 39 T HA -0.124 4.229 4.350 0.006 0.000 0.266 39 T C 1.941 176.391 174.700 -0.417 0.000 1.037 39 T CA 2.109 64.039 62.100 -0.284 0.000 1.146 39 T CB -0.608 68.114 68.868 -0.244 0.000 0.865 39 T HN 0.422 nan 8.240 nan 0.000 0.435 40 T N 2.589 117.015 114.554 -0.214 0.000 2.720 40 T HA -0.087 4.266 4.350 0.006 0.000 0.268 40 T C 1.903 176.531 174.700 -0.120 0.000 1.037 40 T CA 1.098 63.120 62.100 -0.130 0.000 1.144 40 T CB -0.517 68.318 68.868 -0.054 0.000 0.864 40 T HN 0.149 nan 8.240 nan 0.000 0.444 41 L N 0.928 122.071 121.223 -0.135 0.000 2.046 41 L HA 0.076 4.419 4.340 0.006 0.000 0.208 41 L C 2.191 179.007 176.870 -0.090 0.000 1.077 41 L CA 1.472 56.190 54.840 -0.204 0.000 0.747 41 L CB -1.019 40.872 42.059 -0.279 0.000 0.896 41 L HN 0.159 nan 8.230 nan 0.000 0.432 42 L N -0.632 120.607 121.223 0.028 0.000 2.012 42 L HA -0.252 4.092 4.340 0.006 0.000 0.210 42 L C 2.576 179.462 176.870 0.026 0.000 1.073 42 L CA 1.852 56.710 54.840 0.030 0.000 0.748 42 L CB -0.856 41.150 42.059 -0.087 0.000 0.891 42 L HN 0.418 nan 8.230 nan 0.000 0.431 43 H N -1.553 117.489 119.070 -0.046 0.000 2.423 43 H HA -0.056 4.503 4.556 0.005 0.000 0.297 43 H C 2.172 177.463 175.328 -0.061 0.000 1.075 43 H CA 1.322 57.338 56.048 -0.054 0.000 1.342 43 H CB -0.281 29.456 29.762 -0.042 0.000 1.395 43 H HN 0.283 nan 8.280 nan 0.000 0.530 44 M N 0.016 119.638 119.600 0.037 0.000 2.213 44 M HA -0.074 4.410 4.480 0.006 0.000 0.263 44 M C 2.230 178.515 176.300 -0.024 0.000 1.062 44 M CA 0.897 56.200 55.300 0.005 0.000 1.105 44 M CB -0.809 31.776 32.600 -0.025 0.000 1.385 44 M HN 0.238 nan 8.290 nan 0.000 0.417 45 L N -0.707 120.462 121.223 -0.089 0.000 2.291 45 L HA -0.106 4.238 4.340 0.006 0.000 0.214 45 L C 1.223 178.041 176.870 -0.087 0.000 1.120 45 L CA 0.443 55.192 54.840 -0.151 0.000 0.799 45 L CB -0.363 41.477 42.059 -0.366 0.000 0.925 45 L HN 0.251 nan 8.230 nan 0.000 0.446 56 T N -0.968 113.538 114.554 -0.080 0.000 3.118 56 T HA 0.182 4.535 4.350 0.006 0.000 0.260 56 T C 0.473 175.117 174.700 -0.094 0.000 1.139 56 T CA 0.365 62.458 62.100 -0.012 0.000 1.085 56 T CB -0.406 68.476 68.868 0.025 0.000 0.934 56 T HN -0.089 nan 8.240 nan 0.000 0.518 57 L N 2.618 123.691 121.223 -0.249 0.000 2.260 57 L HA 0.410 4.753 4.340 0.006 0.000 0.289 57 L C -0.550 176.065 176.870 -0.424 0.000 1.057 57 L CA -0.223 54.489 54.840 -0.213 0.000 0.811 57 L CB 0.398 42.386 42.059 -0.119 0.000 1.184 57 L HN 0.295 nan 8.230 nan 0.000 0.429 58 H N 2.848 121.923 119.070 0.009 0.000 2.569 58 H HA 0.348 4.907 4.556 0.005 0.000 0.247 58 H C -2.044 173.286 175.328 0.005 0.000 1.346 58 H CA -1.374 54.676 56.048 0.003 0.000 1.502 58 H CB 0.288 30.052 29.762 0.004 0.000 1.512 58 H HN 0.496 nan 8.280 nan 0.000 0.502 59 P HA 0.051 nan 4.420 nan 0.000 0.276 59 P C 1.113 178.444 177.300 0.052 0.000 1.244 59 P CA -0.473 62.654 63.100 0.045 0.000 0.801 59 P CB 1.419 33.123 31.700 0.007 0.000 1.006 60 T N -2.106 112.486 114.554 0.062 0.000 2.822 60 T HA -0.061 4.292 4.350 0.006 0.000 0.270 60 T C 0.932 175.680 174.700 0.080 0.000 1.064 60 T CA 1.112 63.276 62.100 0.107 0.000 1.131 60 T CB -0.622 68.326 68.868 0.134 0.000 0.858 60 T HN 0.759 nan 8.240 nan 0.000 0.483 61 S N -0.458 115.213 115.700 -0.047 0.000 2.565 61 S HA 0.569 5.043 4.470 0.006 0.000 0.269 61 S C -2.194 172.275 174.600 -0.219 0.000 1.153 61 S CA -1.253 56.786 58.200 -0.269 0.000 0.835 61 S CB 2.127 65.048 63.200 -0.465 0.000 1.122 61 S HN 0.426 nan 8.310 nan 0.000 0.462 62 E N 0.546 120.573 120.200 -0.289 0.000 2.265 62 E HA 0.447 4.800 4.350 0.006 0.000 0.262 62 E C -1.319 175.153 176.600 -0.214 0.000 0.889 62 E CA -0.483 55.809 56.400 -0.180 0.000 0.789 62 E CB 2.168 31.792 29.700 -0.127 0.000 1.221 62 E HN 0.694 nan 8.360 nan 0.000 0.414 63 E N 3.897 124.009 120.200 -0.148 0.000 2.207 63 E HA 0.593 4.946 4.350 0.006 0.000 0.270 63 E C -1.507 175.075 176.600 -0.030 0.000 0.927 63 E CA -0.870 55.460 56.400 -0.118 0.000 0.799 63 E CB 1.626 31.254 29.700 -0.119 0.000 1.172 63 E HN 0.443 nan 8.360 nan 0.000 0.404 64 L N 3.188 124.430 121.223 0.032 0.000 2.464 64 L HA 0.554 4.897 4.340 0.006 0.000 0.266 64 L C -1.363 175.626 176.870 0.198 0.000 0.965 64 L CA -0.312 54.593 54.840 0.110 0.000 0.833 64 L CB 2.111 44.242 42.059 0.120 0.000 1.296 64 L HN 0.745 nan 8.230 nan 0.000 0.405 65 T N 2.821 117.458 114.554 0.139 0.000 2.848 65 T HA 0.706 5.059 4.350 0.006 0.000 0.285 65 T C -0.695 174.089 174.700 0.141 0.000 0.995 65 T CA -0.517 61.656 62.100 0.121 0.000 0.970 65 T CB 1.347 70.242 68.868 0.046 0.000 0.976 65 T HN 0.447 nan 8.240 nan 0.000 0.441 66 I N 3.254 123.931 120.570 0.178 0.000 2.447 66 I HA 0.619 4.792 4.170 0.006 0.000 0.287 66 I C 1.040 177.228 176.117 0.117 0.000 1.023 66 I CA -0.804 60.595 61.300 0.165 0.000 1.083 66 I CB 1.315 39.459 38.000 0.240 0.000 1.245 66 I HN 1.177 nan 8.210 nan 0.000 0.434 67 A N 5.026 127.898 122.820 0.088 0.000 5.395 67 A HA -0.275 4.049 4.320 0.006 0.000 0.332 67 A C 1.630 179.234 177.584 0.033 0.000 1.754 67 A CA 1.487 53.563 52.037 0.064 0.000 0.716 67 A CB -1.872 17.181 19.000 0.088 0.000 1.411 67 A HN 1.139 nan 8.150 nan 0.000 0.398 68 G N -1.933 106.876 108.800 0.015 0.000 2.848 68 G HA2 0.381 4.345 3.960 0.006 0.000 0.208 68 G HA3 0.381 4.345 3.960 0.006 0.000 0.208 68 G C 0.495 175.370 174.900 -0.041 0.000 1.152 68 G CA 0.997 46.089 45.100 -0.013 0.000 0.789 68 G HN 0.485 nan 8.290 nan 0.000 0.531 69 M N 0.699 120.268 119.600 -0.051 0.000 2.423 69 M HA 0.462 4.946 4.480 0.006 0.000 0.335 69 M C -0.663 175.463 176.300 -0.291 0.000 1.177 69 M CA -0.167 55.014 55.300 -0.199 0.000 1.038 69 M CB 1.444 33.911 32.600 -0.220 0.000 1.641 69 M HN -0.219 nan 8.290 nan 0.000 0.455 70 T N 2.872 117.143 114.554 -0.471 0.000 2.921 70 T HA 0.711 5.064 4.350 0.006 0.000 0.297 70 T C -1.131 173.230 174.700 -0.565 0.000 1.013 70 T CA -0.374 61.523 62.100 -0.339 0.000 0.990 70 T CB 0.906 69.719 68.868 -0.092 0.000 1.023 70 T HN 0.301 nan 8.240 nan 0.000 0.447 71 F N 1.376 121.289 119.950 -0.063 0.000 2.482 71 F HA 0.661 5.191 4.527 0.005 0.000 0.331 71 F C 0.632 176.223 175.800 -0.349 0.000 1.115 71 F CA -0.777 57.065 58.000 -0.262 0.000 0.955 71 F CB 2.195 40.955 39.000 -0.400 0.000 1.136 71 F HN 0.333 nan 8.300 nan 0.000 0.452 72 T N 0.718 115.125 114.554 -0.246 0.000 2.928 72 T HA 0.450 4.803 4.350 0.006 0.000 0.296 72 T C -0.357 174.101 174.700 -0.404 0.000 1.000 72 T CA -0.936 60.987 62.100 -0.295 0.000 0.989 72 T CB 1.528 70.319 68.868 -0.129 0.000 1.005 72 T HN 0.692 nan 8.240 nan 0.000 0.442 73 T N 0.559 114.810 114.554 -0.505 0.000 2.928 73 T HA 0.842 5.195 4.350 0.006 0.000 0.284 73 T C -0.771 173.559 174.700 -0.617 0.000 1.008 73 T CA -0.639 61.246 62.100 -0.358 0.000 1.057 73 T CB 0.550 69.298 68.868 -0.200 0.000 1.018 73 T HN 0.420 nan 8.240 nan 0.000 0.493 74 F N 0.151 120.068 119.950 -0.055 0.000 2.604 74 F HA 0.343 4.873 4.527 0.004 0.000 0.316 74 F C -0.647 175.070 175.800 -0.139 0.000 1.136 74 F CA -1.184 56.766 58.000 -0.084 0.000 0.989 74 F CB 2.148 41.069 39.000 -0.131 0.000 1.258 74 F HN 0.504 nan 8.300 nan 0.000 0.451 75 D N 3.655 124.110 120.400 0.093 0.000 2.225 75 D HA 0.478 5.121 4.640 0.006 0.000 0.248 75 D C -0.451 175.835 176.300 -0.023 0.000 1.096 75 D CA 0.016 54.017 54.000 0.001 0.000 0.863 75 D CB 1.691 42.497 40.800 0.010 0.000 1.156 75 D HN 0.329 nan 8.370 nan 0.000 0.450 76 L N 0.915 122.091 121.223 -0.079 0.000 2.309 76 L HA 0.614 4.957 4.340 0.006 0.000 0.282 76 L C 0.974 177.837 176.870 -0.011 0.000 1.036 76 L CA -0.611 54.192 54.840 -0.063 0.000 0.806 76 L CB 1.729 43.735 42.059 -0.088 0.000 1.220 76 L HN 0.650 nan 8.230 nan 0.000 0.429 77 G N 1.824 110.635 108.800 0.019 0.000 2.629 77 G HA2 0.001 3.965 3.960 0.006 0.000 0.154 77 G HA3 0.001 3.965 3.960 0.006 0.000 0.154 77 G C 0.127 175.040 174.900 0.022 0.000 1.077 77 G CA -0.268 44.847 45.100 0.024 0.000 0.831 77 G HN 1.016 nan 8.290 nan 0.000 0.495 78 G N -1.117 107.705 108.800 0.036 0.000 4.385 78 G HA2 0.595 4.559 3.960 0.006 0.000 0.283 78 G HA3 0.595 4.559 3.960 0.006 0.000 0.283 78 G C 1.464 176.388 174.900 0.040 0.000 1.020 78 G CA 1.674 46.794 45.100 0.033 0.000 0.790 78 G HN 1.968 nan 8.290 nan 0.000 0.420 79 G N 0.745 109.571 108.800 0.044 0.000 5.359 79 G HA2 -0.298 3.665 3.960 0.006 0.000 0.333 79 G HA3 -0.298 3.665 3.960 0.006 0.000 0.333 79 G C 0.121 175.050 174.900 0.049 0.000 1.365 79 G CA 0.896 46.021 45.100 0.042 0.000 1.008 79 G HN 0.796 nan 8.290 nan 0.000 0.816 80 I N 1.215 121.813 120.570 0.046 0.000 2.608 80 I HA 0.443 4.616 4.170 0.006 0.000 0.280 80 I C 0.303 176.450 176.117 0.050 0.000 1.186 80 I CA 0.077 61.406 61.300 0.048 0.000 1.081 80 I CB 0.989 39.010 38.000 0.035 0.000 1.272 80 I HN 0.768 nan 8.210 nan 0.000 0.460 81 Q N 3.465 123.304 119.800 0.065 0.000 1.917 81 Q HA 0.196 4.539 4.340 0.006 0.000 0.149 81 Q C 0.946 177.004 176.000 0.098 0.000 0.614 81 Q CA 0.512 56.357 55.803 0.069 0.000 0.896 81 Q CB 0.547 29.322 28.738 0.062 0.000 1.060 81 Q HN 0.610 nan 8.270 nan 0.000 0.273 82 A N 0.778 123.669 122.820 0.120 0.000 2.308 82 A HA 0.118 4.441 4.320 0.006 0.000 0.217 82 A C 1.386 179.076 177.584 0.178 0.000 1.216 82 A CA 0.095 52.241 52.037 0.181 0.000 0.864 82 A CB 0.128 19.248 19.000 0.200 0.000 0.902 82 A HN 0.086 nan 8.150 nan 0.000 0.499 83 R N 0.263 120.850 120.500 0.146 0.000 2.140 83 R HA 0.113 4.456 4.340 0.006 0.000 0.213 83 R C 1.689 178.044 176.300 0.091 0.000 1.059 83 R CA 0.752 56.956 56.100 0.175 0.000 1.000 83 R CB -0.481 29.897 30.300 0.129 0.000 0.910 83 R HN 0.531 nan 8.270 nan 0.000 0.455 84 R N 0.353 120.889 120.500 0.061 0.000 2.075 84 R HA 0.041 4.385 4.340 0.006 0.000 0.226 84 R C 2.263 178.565 176.300 0.005 0.000 1.114 84 R CA 1.046 57.157 56.100 0.019 0.000 0.972 84 R CB -0.337 29.981 30.300 0.030 0.000 0.869 84 R HN -0.065 nan 8.270 nan 0.000 0.437 85 V N 0.835 120.778 119.914 0.049 0.000 2.270 85 V HA -0.253 3.871 4.120 0.006 0.000 0.245 85 V C 2.099 178.130 176.094 -0.104 0.000 1.043 85 V CA 1.694 64.031 62.300 0.062 0.000 1.014 85 V CB -0.850 31.113 31.823 0.233 0.000 0.645 85 V HN 0.539 nan 8.190 nan 0.000 0.447 86 W N 1.755 122.728 121.300 -0.545 0.000 2.292 86 W HA -0.321 4.341 4.660 0.004 0.000 0.330 86 W C 2.472 178.778 176.519 -0.355 0.000 1.264 86 W CA 2.243 59.044 57.345 -0.908 0.000 1.235 86 W CB -0.343 28.741 29.460 -0.627 0.000 1.164 86 W HN 0.169 nan 8.180 nan 0.000 0.461 87 K N 0.028 120.007 120.400 -0.702 0.000 2.059 87 K HA -0.250 4.073 4.320 0.006 0.000 0.212 87 K C 1.536 177.866 176.600 -0.450 0.000 1.050 87 K CA 2.104 57.958 56.287 -0.721 0.000 0.927 87 K CB -0.599 31.686 32.500 -0.358 0.000 0.714 87 K HN 0.221 nan 8.250 nan 0.000 0.447 88 N N -0.238 118.322 118.700 -0.234 0.000 2.520 88 N HA -0.149 4.595 4.740 0.006 0.000 0.185 88 N C 1.282 176.762 175.510 -0.050 0.000 1.068 88 N CA 0.894 53.874 53.050 -0.116 0.000 0.911 88 N CB -0.014 38.451 38.487 -0.036 0.000 0.961 88 N HN 0.274 nan 8.380 nan 0.000 0.446 89 Y N 0.758 120.905 120.300 -0.256 0.000 2.509 89 Y HA 0.169 4.723 4.550 0.006 0.000 0.270 89 Y C 1.688 177.461 175.900 -0.213 0.000 1.103 89 Y CA -0.097 57.918 58.100 -0.142 0.000 1.278 89 Y CB 0.022 38.494 38.460 0.020 0.000 1.087 89 Y HN -0.197 nan 8.280 nan 0.000 0.542 90 L N 1.559 122.471 121.223 -0.517 0.000 1.997 90 L HA -0.211 4.132 4.340 0.006 0.000 0.216 90 L C -0.370 176.309 176.870 -0.319 0.000 1.074 90 L CA 2.218 56.731 54.840 -0.546 0.000 0.763 90 L CB -2.205 39.442 42.059 -0.686 0.000 0.890 90 L HN 0.131 nan 8.230 nan 0.000 0.434 91 P HA -0.194 nan 4.420 nan 0.000 0.222 91 P C 0.951 178.148 177.300 -0.172 0.000 1.142 91 P CA 1.984 64.978 63.100 -0.177 0.000 0.788 91 P CB -0.000 31.616 31.700 -0.139 0.000 0.767 92 A N -0.271 122.396 122.820 -0.255 0.000 2.252 92 A HA 0.194 4.518 4.320 0.006 0.000 0.213 92 A C 1.376 178.808 177.584 -0.253 0.000 1.188 92 A CA -0.328 51.563 52.037 -0.243 0.000 0.863 92 A CB -0.775 18.067 19.000 -0.263 0.000 0.893 92 A HN 0.275 nan 8.150 nan 0.000 0.495 93 I N -2.783 117.619 120.570 -0.280 0.000 2.836 93 I HA 0.154 4.328 4.170 0.006 0.000 0.285 93 I C 0.208 176.295 176.117 -0.051 0.000 1.174 93 I CA -0.020 61.192 61.300 -0.146 0.000 1.405 93 I CB 0.417 38.402 38.000 -0.025 0.000 1.385 93 I HN 0.012 nan 8.210 nan 0.000 0.594 94 N N 3.289 121.986 118.700 -0.006 0.000 2.171 94 N HA 0.284 5.028 4.740 0.006 0.000 0.212 94 N C 0.177 175.717 175.510 0.049 0.000 1.184 94 N CA 0.146 53.203 53.050 0.011 0.000 0.888 94 N CB 1.524 40.011 38.487 0.000 0.000 1.038 94 N HN 0.914 nan 8.380 nan 0.000 0.517 95 G N 0.531 109.386 108.800 0.092 0.000 2.655 95 G HA2 0.515 4.478 3.960 0.006 0.000 0.296 95 G HA3 0.515 4.478 3.960 0.006 0.000 0.296 95 G C -1.688 173.330 174.900 0.197 0.000 1.485 95 G CA -0.574 44.603 45.100 0.129 0.000 0.869 95 G HN -0.019 nan 8.290 nan 0.000 0.540 96 I N 1.071 121.766 120.570 0.209 0.000 2.433 96 I HA 0.446 4.619 4.170 0.006 0.000 0.292 96 I C -0.381 175.877 176.117 0.234 0.000 1.001 96 I CA -1.183 60.274 61.300 0.262 0.000 1.119 96 I CB 2.336 40.497 38.000 0.269 0.000 1.289 96 I HN 0.168 nan 8.210 nan 0.000 0.438 97 V N 6.791 126.853 119.914 0.245 0.000 2.334 97 V HA 0.300 4.424 4.120 0.006 0.000 0.281 97 V C -0.686 175.498 176.094 0.151 0.000 1.016 97 V CA -0.521 61.834 62.300 0.092 0.000 0.832 97 V CB 1.241 32.987 31.823 -0.128 0.000 0.999 97 V HN 0.424 nan 8.190 nan 0.000 0.439 98 F N 6.374 126.332 119.950 0.015 0.000 2.388 98 F HA 0.698 5.229 4.527 0.005 0.000 0.358 98 F C -0.528 175.275 175.800 0.005 0.000 1.122 98 F CA -0.607 57.412 58.000 0.032 0.000 1.056 98 F CB 1.158 40.202 39.000 0.074 0.000 1.155 98 F HN 0.283 nan 8.300 nan 0.000 0.461 99 L N 6.494 127.543 121.223 -0.290 0.000 2.309 99 L HA 0.632 4.975 4.340 0.006 0.000 0.282 99 L C -0.738 176.020 176.870 -0.185 0.000 1.036 99 L CA -0.676 54.057 54.840 -0.177 0.000 0.806 99 L CB 1.584 43.537 42.059 -0.177 0.000 1.220 99 L HN 0.307 nan 8.230 nan 0.000 0.429 100 V N 0.859 120.753 119.914 -0.033 0.000 2.604 100 V HA 0.333 4.456 4.120 0.006 0.000 0.305 100 V C -0.621 175.456 176.094 -0.027 0.000 1.043 100 V CA -0.730 61.575 62.300 0.009 0.000 0.888 100 V CB 1.969 33.802 31.823 0.016 0.000 0.995 100 V HN 0.669 nan 8.190 nan 0.000 0.429 101 D N 2.606 122.999 120.400 -0.011 0.000 2.453 101 D HA 0.147 4.790 4.640 0.006 0.000 0.223 101 D C 0.923 177.215 176.300 -0.013 0.000 1.183 101 D CA -0.210 53.785 54.000 -0.007 0.000 0.933 101 D CB 0.802 41.606 40.800 0.007 0.000 1.038 101 D HN 0.603 nan 8.370 nan 0.000 0.513 102 C N 2.962 122.238 119.300 -0.039 0.000 2.466 102 C HA 0.069 4.532 4.460 0.006 0.000 0.283 102 C C 2.198 177.169 174.990 -0.031 0.000 1.472 102 C CA 0.662 59.633 59.018 -0.079 0.000 1.765 102 C CB -1.469 26.216 27.740 -0.092 0.000 1.724 102 C HN 0.723 nan 8.230 nan 0.000 0.560 103 A N -0.745 122.099 122.820 0.041 0.000 2.195 103 A HA 0.053 4.377 4.320 0.006 0.000 0.210 103 A C 0.791 178.490 177.584 0.192 0.000 1.165 103 A CA 0.618 52.728 52.037 0.122 0.000 0.806 103 A CB -0.101 18.944 19.000 0.075 0.000 0.847 103 A HN 0.477 nan 8.150 nan 0.000 0.482 104 D N -0.571 119.910 120.400 0.135 0.000 2.493 104 D HA 0.267 4.910 4.640 0.006 0.000 0.235 104 D C 0.330 176.734 176.300 0.173 0.000 1.117 104 D CA -0.321 53.767 54.000 0.146 0.000 0.930 104 D CB 0.158 41.005 40.800 0.079 0.000 1.010 104 D HN 0.320 nan 8.370 nan 0.000 0.514 105 H N 1.428 120.516 119.070 0.029 0.000 2.423 105 H HA -0.044 4.515 4.556 0.005 0.000 0.297 105 H C 1.460 176.815 175.328 0.044 0.000 1.075 105 H CA 1.028 57.098 56.048 0.037 0.000 1.342 105 H CB 0.392 30.171 29.762 0.028 0.000 1.395 105 H HN 0.509 nan 8.280 nan 0.000 0.530 106 E N 0.526 120.826 120.200 0.167 0.000 2.204 106 E HA -0.114 4.239 4.350 0.006 0.000 0.195 106 E C 1.395 178.046 176.600 0.086 0.000 0.990 106 E CA 0.739 57.201 56.400 0.103 0.000 0.821 106 E CB 0.035 29.778 29.700 0.071 0.000 0.750 106 E HN 0.517 nan 8.360 nan 0.000 0.477 107 R N 0.108 120.662 120.500 0.090 0.000 2.397 107 R HA 0.204 4.548 4.340 0.006 0.000 0.241 107 R C 2.122 178.490 176.300 0.114 0.000 0.914 107 R CA -0.190 55.960 56.100 0.083 0.000 1.071 107 R CB 0.163 30.504 30.300 0.068 0.000 1.116 107 R HN 0.074 nan 8.270 nan 0.000 0.524 108 L N 0.582 121.880 121.223 0.125 0.000 1.997 108 L HA -0.277 4.067 4.340 0.006 0.000 0.216 108 L C 2.194 179.203 176.870 0.233 0.000 1.074 108 L CA 1.454 56.414 54.840 0.201 0.000 0.763 108 L CB -0.426 41.713 42.059 0.135 0.000 0.890 108 L HN 0.192 nan 8.230 nan 0.000 0.434 109 L N -0.112 121.189 121.223 0.129 0.000 2.012 109 L HA -0.267 4.076 4.340 0.006 0.000 0.210 109 L C 2.555 179.437 176.870 0.020 0.000 1.073 109 L CA 1.877 56.752 54.840 0.058 0.000 0.748 109 L CB -0.576 41.510 42.059 0.044 0.000 0.891 109 L HN 0.287 nan 8.230 nan 0.000 0.431 110 E N -1.391 118.839 120.200 0.050 0.000 2.070 110 E HA -0.287 4.066 4.350 0.006 0.000 0.197 110 E C 2.289 178.925 176.600 0.060 0.000 1.004 110 E CA 1.530 57.956 56.400 0.044 0.000 0.805 110 E CB -0.198 29.534 29.700 0.053 0.000 0.744 110 E HN 0.537 nan 8.360 nan 0.000 0.451 111 S N 0.224 115.999 115.700 0.125 0.000 2.368 111 S HA -0.201 4.272 4.470 0.006 0.000 0.225 111 S C 1.971 176.610 174.600 0.064 0.000 1.030 111 S CA 1.676 60.023 58.200 0.245 0.000 0.999 111 S CB -0.228 63.228 63.200 0.427 0.000 0.844 111 S HN 0.247 nan 8.310 nan 0.000 0.459 112 K N 0.521 120.738 120.400 -0.305 0.000 2.097 112 K HA -0.120 4.203 4.320 0.006 0.000 0.206 112 K C 1.909 178.251 176.600 -0.431 0.000 1.049 112 K CA 1.633 57.397 56.287 -0.872 0.000 0.933 112 K CB -0.185 31.808 32.500 -0.845 0.000 0.717 112 K HN 0.546 nan 8.250 nan 0.000 0.442 113 E N 0.275 120.357 120.200 -0.197 0.000 2.106 113 E HA -0.160 4.193 4.350 0.006 0.000 0.192 113 E C 1.931 178.489 176.600 -0.071 0.000 0.984 113 E CA 0.797 57.129 56.400 -0.113 0.000 0.806 113 E CB 0.066 29.737 29.700 -0.048 0.000 0.750 113 E HN 0.313 nan 8.360 nan 0.000 0.458 114 E N 0.854 121.051 120.200 -0.004 0.000 2.072 114 E HA -0.162 4.191 4.350 0.006 0.000 0.191 114 E C 2.203 178.807 176.600 0.007 0.000 0.985 114 E CA 0.554 57.008 56.400 0.089 0.000 0.801 114 E CB -0.212 29.629 29.700 0.235 0.000 0.750 114 E HN 0.161 nan 8.360 nan 0.000 0.452 115 L N 1.945 123.025 121.223 -0.239 0.000 2.027 115 L HA -0.149 4.194 4.340 0.006 0.000 0.206 115 L C 1.622 178.306 176.870 -0.310 0.000 1.074 115 L CA 1.867 56.346 54.840 -0.602 0.000 0.745 115 L CB -0.499 40.972 42.059 -0.980 0.000 0.898 115 L HN -0.087 nan 8.230 nan 0.000 0.433 116 D N -0.974 119.269 120.400 -0.262 0.000 2.123 116 D HA -0.207 4.437 4.640 0.006 0.000 0.196 116 D C 2.286 178.535 176.300 -0.086 0.000 0.992 116 D CA 1.533 55.435 54.000 -0.164 0.000 0.833 116 D CB -0.115 40.598 40.800 -0.146 0.000 0.954 116 D HN 0.397 nan 8.370 nan 0.000 0.455 117 S N -0.177 115.492 115.700 -0.052 0.000 2.356 117 S HA -0.078 4.395 4.470 0.006 0.000 0.223 117 S C 2.160 176.784 174.600 0.041 0.000 1.032 117 S CA 0.593 58.799 58.200 0.009 0.000 1.005 117 S CB -0.196 63.032 63.200 0.048 0.000 0.867 117 S HN 0.184 nan 8.310 nan 0.000 0.449 118 L N 0.710 121.969 121.223 0.059 0.000 2.046 118 L HA -0.112 4.231 4.340 0.006 0.000 0.208 118 L C 2.580 179.481 176.870 0.050 0.000 1.077 118 L CA 1.342 56.252 54.840 0.116 0.000 0.747 118 L CB -0.516 41.636 42.059 0.155 0.000 0.896 118 L HN 0.389 nan 8.230 nan 0.000 0.432 119 M N -0.607 118.987 119.600 -0.010 0.000 2.358 119 M HA -0.134 4.350 4.480 0.006 0.000 0.264 119 M C 2.000 178.292 176.300 -0.013 0.000 1.064 119 M CA 1.941 57.229 55.300 -0.019 0.000 1.093 119 M CB -0.635 31.933 32.600 -0.054 0.000 1.401 119 M HN 0.403 nan 8.290 nan 0.000 0.440 120 T N -3.393 111.155 114.554 -0.011 0.000 3.107 120 T HA 0.024 4.377 4.350 0.006 0.000 0.249 120 T C 0.538 175.234 174.700 -0.007 0.000 1.096 120 T CA -0.187 61.906 62.100 -0.012 0.000 1.012 120 T CB -0.231 68.628 68.868 -0.015 0.000 0.977 120 T HN 0.202 nan 8.240 nan 0.000 0.527 121 D N 2.146 122.547 120.400 0.002 0.000 2.344 121 D HA 0.060 4.703 4.640 0.006 0.000 0.253 121 D C 0.706 176.995 176.300 -0.018 0.000 1.255 121 D CA 0.016 54.011 54.000 -0.008 0.000 0.894 121 D CB 0.880 41.680 40.800 0.001 0.000 1.067 121 D HN 0.413 nan 8.370 nan 0.000 0.492 122 E N 1.566 121.751 120.200 -0.025 0.000 2.333 122 E HA -0.115 4.238 4.350 0.006 0.000 0.198 122 E C 1.352 177.931 176.600 -0.035 0.000 1.007 122 E CA 0.813 57.197 56.400 -0.027 0.000 0.845 122 E CB 0.315 29.999 29.700 -0.027 0.000 0.766 122 E HN 0.483 nan 8.360 nan 0.000 0.507 123 T N 1.207 115.732 114.554 -0.048 0.000 2.904 123 T HA -0.046 4.308 4.350 0.006 0.000 0.267 123 T C 1.705 176.371 174.700 -0.056 0.000 1.059 123 T CA 0.875 62.937 62.100 -0.063 0.000 1.137 123 T CB -0.023 68.788 68.868 -0.096 0.000 0.879 123 T HN 0.326 nan 8.240 nan 0.000 0.467 124 I N -1.579 118.968 120.570 -0.038 0.000 3.762 124 I HA 0.638 4.811 4.170 0.006 0.000 0.333 124 I C 1.779 177.895 176.117 -0.001 0.000 1.566 124 I CA -0.532 60.758 61.300 -0.015 0.000 1.129 124 I CB -0.095 37.913 38.000 0.014 0.000 1.218 124 I HN -0.045 nan 8.210 nan 0.000 0.456 125 A N 1.896 124.709 122.820 -0.012 0.000 2.076 125 A HA -0.122 4.201 4.320 0.006 0.000 0.220 125 A C 1.703 179.279 177.584 -0.013 0.000 1.160 125 A CA 1.602 53.633 52.037 -0.010 0.000 0.653 125 A CB -0.505 18.485 19.000 -0.016 0.000 0.801 125 A HN 0.655 nan 8.150 nan 0.000 0.455 126 N N -0.582 118.107 118.700 -0.018 0.000 2.184 126 N HA 0.129 4.872 4.740 0.006 0.000 0.206 126 N C -0.414 175.079 175.510 -0.029 0.000 1.151 126 N CA 0.075 53.108 53.050 -0.028 0.000 0.878 126 N CB 0.872 39.341 38.487 -0.030 0.000 1.014 126 N HN 0.188 nan 8.380 nan 0.000 0.512 127 V N 3.747 123.658 119.914 -0.006 0.000 2.479 127 V HA 0.142 4.266 4.120 0.006 0.000 0.281 127 V C -1.999 174.108 176.094 0.021 0.000 1.031 127 V CA -1.172 61.136 62.300 0.013 0.000 1.038 127 V CB 0.636 32.486 31.823 0.044 0.000 0.981 127 V HN -0.053 nan 8.190 nan 0.000 0.478 128 P HA 0.160 nan 4.420 nan 0.000 0.265 128 P C -0.499 176.878 177.300 0.129 0.000 1.187 128 P CA 0.362 63.465 63.100 0.004 0.000 0.766 128 P CB 0.407 32.068 31.700 -0.065 0.000 0.820 129 I N 3.248 123.951 120.570 0.222 0.000 2.439 129 I HA 0.251 4.424 4.170 0.006 0.000 0.285 129 I C -0.582 175.737 176.117 0.337 0.000 1.021 129 I CA -0.961 60.481 61.300 0.237 0.000 1.091 129 I CB 1.614 39.699 38.000 0.141 0.000 1.242 129 I HN 0.142 nan 8.210 nan 0.000 0.439 130 L N 8.720 130.131 121.223 0.314 0.000 2.280 130 L HA 0.591 4.934 4.340 0.006 0.000 0.287 130 L C -0.800 176.156 176.870 0.145 0.000 1.023 130 L CA 0.055 55.051 54.840 0.261 0.000 0.819 130 L CB 0.815 42.996 42.059 0.204 0.000 1.212 130 L HN 0.387 nan 8.230 nan 0.000 0.420 131 I N 6.183 126.824 120.570 0.117 0.000 2.331 131 I HA 0.265 4.438 4.170 0.006 0.000 0.292 131 I C -0.474 175.694 176.117 0.086 0.000 0.998 131 I CA -0.391 60.996 61.300 0.146 0.000 1.267 131 I CB 1.163 39.224 38.000 0.102 0.000 1.386 131 I HN 0.498 nan 8.210 nan 0.000 0.476 132 L N 6.192 127.457 121.223 0.069 0.000 2.262 132 L HA 0.399 4.743 4.340 0.006 0.000 0.288 132 L C 0.753 177.626 176.870 0.005 0.000 1.035 132 L CA -0.498 54.360 54.840 0.030 0.000 0.820 132 L CB 1.259 43.307 42.059 -0.018 0.000 1.204 132 L HN 0.703 nan 8.230 nan 0.000 0.424 133 G N 2.304 111.094 108.800 -0.017 0.000 2.508 133 G HA2 0.067 4.031 3.960 0.006 0.000 0.301 133 G HA3 0.067 4.031 3.960 0.006 0.000 0.301 133 G C -0.180 174.706 174.900 -0.022 0.000 0.965 133 G CA -0.213 44.849 45.100 -0.062 0.000 1.339 133 G HN 0.564 nan 8.290 nan 0.000 0.455 134 N N 1.143 119.831 118.700 -0.020 0.000 2.482 134 N HA 0.334 5.077 4.740 0.006 0.000 0.279 134 N C 0.504 176.016 175.510 0.003 0.000 1.182 134 N CA -0.611 52.440 53.050 0.002 0.000 0.969 134 N CB 0.598 39.082 38.487 -0.005 0.000 1.201 134 N HN 0.460 nan 8.380 nan 0.000 0.523 135 K N 0.432 120.845 120.400 0.020 0.000 3.161 135 K HA -0.126 4.197 4.320 0.006 0.000 0.270 135 K C 0.708 177.321 176.600 0.022 0.000 1.115 135 K CA 0.717 57.018 56.287 0.023 0.000 0.789 135 K CB -1.916 30.596 32.500 0.020 0.000 1.256 135 K HN 0.629 nan 8.250 nan 0.000 0.492 136 I N -1.921 118.663 120.570 0.023 0.000 3.111 136 I HA -0.116 4.057 4.170 0.006 0.000 0.272 136 I C 1.688 177.818 176.117 0.022 0.000 1.268 136 I CA 1.065 62.376 61.300 0.018 0.000 1.467 136 I CB -0.213 37.795 38.000 0.014 0.000 1.087 136 I HN 0.153 nan 8.210 nan 0.000 0.467 137 D N 1.417 121.833 120.400 0.026 0.000 2.348 137 D HA -0.115 4.528 4.640 0.006 0.000 0.216 137 D C 0.699 177.013 176.300 0.023 0.000 0.970 137 D CA 0.281 54.296 54.000 0.024 0.000 0.889 137 D CB -0.209 40.607 40.800 0.027 0.000 0.912 137 D HN 0.383 nan 8.370 nan 0.000 0.524 138 R N 1.851 122.367 120.500 0.026 0.000 2.298 138 R HA 0.143 4.486 4.340 0.006 0.000 0.310 138 R C -1.315 175.004 176.300 0.031 0.000 1.068 138 R CA -1.357 54.761 56.100 0.029 0.000 0.957 138 R CB 0.895 31.216 30.300 0.035 0.000 1.003 138 R HN 0.064 nan 8.270 nan 0.000 0.454 139 P HA -0.212 nan 4.420 nan 0.000 0.217 139 P C 0.674 177.995 177.300 0.036 0.000 1.148 139 P CA 1.436 64.551 63.100 0.024 0.000 0.828 139 P CB 0.302 32.011 31.700 0.015 0.000 0.783 140 E N 0.022 120.250 120.200 0.046 0.000 2.489 140 E HA 0.119 4.473 4.350 0.006 0.000 0.193 140 E C 0.584 177.295 176.600 0.185 0.000 1.057 140 E CA -0.181 56.266 56.400 0.078 0.000 0.866 140 E CB -0.599 29.112 29.700 0.019 0.000 0.916 140 E HN 0.059 nan 8.360 nan 0.000 0.500 141 A N 2.819 125.706 122.820 0.112 0.000 2.520 141 A HA 0.308 4.631 4.320 0.006 0.000 0.245 141 A C 0.957 178.570 177.584 0.048 0.000 1.072 141 A CA -0.424 51.660 52.037 0.079 0.000 0.761 141 A CB -0.399 18.620 19.000 0.032 0.000 1.004 141 A HN 0.494 nan 8.150 nan 0.000 0.499 142 I N 1.176 121.727 120.570 -0.032 0.000 3.194 142 I HA 0.386 4.560 4.170 0.006 0.000 0.283 142 I C 0.716 176.799 176.117 -0.056 0.000 1.199 142 I CA -0.127 61.132 61.300 -0.069 0.000 1.328 142 I CB 0.540 38.423 38.000 -0.195 0.000 1.404 142 I HN 0.677 nan 8.210 nan 0.000 0.618 143 S N 1.817 117.490 115.700 -0.046 0.000 2.681 143 S HA 0.200 4.673 4.470 0.006 0.000 0.270 143 S C 0.788 175.341 174.600 -0.079 0.000 1.209 143 S CA -0.272 57.900 58.200 -0.046 0.000 0.988 143 S CB 1.626 64.811 63.200 -0.024 0.000 1.006 143 S HN 0.861 nan 8.310 nan 0.000 0.558 144 E N 0.363 120.511 120.200 -0.085 0.000 2.051 144 E HA -0.207 4.146 4.350 0.006 0.000 0.192 144 E C 1.948 178.474 176.600 -0.122 0.000 0.991 144 E CA 1.276 57.599 56.400 -0.129 0.000 0.799 144 E CB -0.262 29.355 29.700 -0.140 0.000 0.748 144 E HN 0.857 nan 8.360 nan 0.000 0.449 145 E N 0.449 120.613 120.200 -0.060 0.000 2.097 145 E HA -0.279 4.075 4.350 0.006 0.000 0.196 145 E C 2.232 178.873 176.600 0.069 0.000 1.000 145 E CA 1.285 57.701 56.400 0.027 0.000 0.804 145 E CB -0.047 29.690 29.700 0.062 0.000 0.740 145 E HN 0.089 nan 8.360 nan 0.000 0.454 146 R N 0.027 120.533 120.500 0.011 0.000 2.090 146 R HA -0.115 4.228 4.340 0.006 0.000 0.228 146 R C 2.510 178.791 176.300 -0.032 0.000 1.110 146 R CA 0.852 56.959 56.100 0.011 0.000 0.973 146 R CB -0.201 30.089 30.300 -0.016 0.000 0.869 146 R HN 0.220 nan 8.270 nan 0.000 0.440 147 L N 1.264 122.416 121.223 -0.118 0.000 2.046 147 L HA -0.119 4.225 4.340 0.006 0.000 0.208 147 L C 2.095 178.839 176.870 -0.209 0.000 1.077 147 L CA 1.758 56.453 54.840 -0.241 0.000 0.747 147 L CB -0.316 41.554 42.059 -0.314 0.000 0.896 147 L HN 0.086 nan 8.230 nan 0.000 0.432 148 R N -0.503 119.893 120.500 -0.172 0.000 2.081 148 R HA -0.132 4.211 4.340 0.006 0.000 0.235 148 R C 2.139 178.494 176.300 0.091 0.000 1.131 148 R CA 1.690 57.664 56.100 -0.211 0.000 0.960 148 R CB -0.348 29.566 30.300 -0.644 0.000 0.856 148 R HN 0.540 nan 8.270 nan 0.000 0.436 149 E N 0.483 120.867 120.200 0.308 0.000 2.031 149 E HA -0.198 4.156 4.350 0.006 0.000 0.193 149 E C 2.056 178.777 176.600 0.201 0.000 0.994 149 E CA 1.374 57.977 56.400 0.338 0.000 0.800 149 E CB -0.115 29.706 29.700 0.202 0.000 0.752 149 E HN 0.304 nan 8.360 nan 0.000 0.447 150 M N -0.218 119.481 119.600 0.166 0.000 2.213 150 M HA -0.112 4.371 4.480 0.006 0.000 0.263 150 M C 1.635 178.143 176.300 0.346 0.000 1.062 150 M CA 1.438 56.862 55.300 0.207 0.000 1.105 150 M CB -0.057 32.654 32.600 0.185 0.000 1.385 150 M HN 0.075 nan 8.290 nan 0.000 0.417 151 F N -0.295 119.655 119.950 -0.000 0.000 2.765 151 F HA 0.200 4.731 4.527 0.005 0.000 0.302 151 F C 1.427 177.217 175.800 -0.017 0.000 1.111 151 F CA -0.183 57.802 58.000 -0.025 0.000 1.359 151 F CB 0.214 39.179 39.000 -0.059 0.000 1.097 151 F HN 0.317 nan 8.300 nan 0.000 0.577 152 G N 1.743 110.662 108.800 0.198 0.000 2.338 152 G HA2 -0.297 3.667 3.960 0.006 0.000 0.296 152 G HA3 -0.297 3.667 3.960 0.006 0.000 0.296 152 G C 0.511 175.483 174.900 0.119 0.000 1.040 152 G CA 0.139 45.329 45.100 0.151 0.000 1.004 152 G HN 0.471 nan 8.290 nan 0.000 0.509 153 L N -1.297 119.978 121.223 0.087 0.000 2.585 153 L HA 0.254 4.597 4.340 0.006 0.000 0.226 153 L C 1.198 178.028 176.870 -0.066 0.000 1.113 153 L CA -0.618 54.209 54.840 -0.021 0.000 0.876 153 L CB -0.005 41.999 42.059 -0.092 0.000 1.072 153 L HN 0.313 nan 8.230 nan 0.000 0.468 154 Y N 1.082 121.370 120.300 -0.021 0.000 2.895 154 Y HA 0.068 4.621 4.550 0.005 0.000 0.334 154 Y C 1.735 177.620 175.900 -0.025 0.000 1.261 154 Y CA 1.303 59.385 58.100 -0.030 0.000 1.560 154 Y CB 0.000 38.446 38.460 -0.025 0.000 1.253 154 Y HN 0.264 nan 8.280 nan 0.000 0.582 155 G N 2.037 110.888 108.800 0.086 0.000 2.284 155 G HA2 -0.427 3.536 3.960 0.006 0.000 0.268 155 G HA3 -0.427 3.536 3.960 0.006 0.000 0.268 155 G C 1.155 176.068 174.900 0.021 0.000 0.980 155 G CA 0.996 46.127 45.100 0.051 0.000 0.631 155 G HN 0.665 nan 8.290 nan 0.000 0.548 156 Q N 0.382 120.187 119.800 0.009 0.000 2.302 156 Q HA 0.137 4.480 4.340 0.006 0.000 0.202 156 Q C 1.871 177.856 176.000 -0.025 0.000 0.936 156 Q CA 1.159 56.960 55.803 -0.004 0.000 0.886 156 Q CB 0.112 28.850 28.738 0.000 0.000 0.986 156 Q HN 0.748 nan 8.270 nan 0.000 0.487 157 T N -2.267 112.250 114.554 -0.062 0.000 2.828 157 T HA 0.124 4.477 4.350 0.006 0.000 0.290 157 T C 0.926 175.603 174.700 -0.038 0.000 1.019 157 T CA 0.071 62.123 62.100 -0.081 0.000 1.031 157 T CB 1.424 70.185 68.868 -0.179 0.000 1.001 157 T HN 0.180 nan 8.240 nan 0.000 0.531 158 T N -2.919 111.637 114.554 0.003 0.000 3.092 158 T HA 0.529 4.882 4.350 0.006 0.000 0.258 158 T C 0.941 175.707 174.700 0.111 0.000 1.031 158 T CA 0.065 62.210 62.100 0.075 0.000 0.925 158 T CB -0.687 68.264 68.868 0.138 0.000 1.036 158 T HN 1.864 nan 8.240 nan 0.000 0.544 159 G N 1.694 110.506 108.800 0.021 0.000 3.355 159 G HA2 -0.105 3.858 3.960 0.006 0.000 0.686 159 G HA3 -0.105 3.858 3.960 0.006 0.000 0.686 159 G C 0.052 175.007 174.900 0.091 0.000 1.097 159 G CA -0.471 44.651 45.100 0.037 0.000 0.881 159 G HN 0.252 nan 8.290 nan 0.000 0.550 160 K N 1.012 121.361 120.400 -0.085 0.000 2.362 160 K HA 0.045 4.368 4.320 0.006 0.000 0.200 160 K C 2.144 178.942 176.600 0.330 0.000 1.046 160 K CA 0.841 57.105 56.287 -0.038 0.000 0.952 160 K CB 0.125 32.486 32.500 -0.231 0.000 0.753 160 K HN 0.721 nan 8.250 nan 0.000 0.466 161 G N 0.800 109.745 108.800 0.243 0.000 2.468 161 G HA2 0.015 3.978 3.960 0.006 0.000 0.264 161 G HA3 0.015 3.978 3.960 0.006 0.000 0.264 161 G C -0.567 174.497 174.900 0.273 0.000 1.460 161 G CA -0.606 44.629 45.100 0.226 0.000 1.060 161 G HN 0.070 nan 8.290 nan 0.000 0.543 162 S N -0.078 115.714 115.700 0.153 0.000 2.404 162 S HA 0.444 4.917 4.470 0.006 0.000 0.309 162 S C -0.377 174.282 174.600 0.098 0.000 1.076 162 S CA -0.504 57.744 58.200 0.080 0.000 1.095 162 S CB 1.050 64.265 63.200 0.025 0.000 0.972 162 S HN 0.604 nan 8.310 nan 0.000 0.484 163 V N 1.855 121.857 119.914 0.146 0.000 2.357 163 V HA 0.414 4.538 4.120 0.006 0.000 0.281 163 V C 0.464 176.687 176.094 0.214 0.000 1.015 163 V CA -1.145 61.265 62.300 0.185 0.000 0.827 163 V CB 0.606 32.580 31.823 0.252 0.000 1.018 163 V HN 0.867 nan 8.190 nan 0.000 0.432 164 S N 4.835 120.606 115.700 0.120 0.000 2.558 164 S HA 0.122 4.595 4.470 0.006 0.000 0.287 164 S C 1.301 176.015 174.600 0.190 0.000 1.321 164 S CA 0.094 58.368 58.200 0.123 0.000 1.048 164 S CB 0.585 63.821 63.200 0.059 0.000 0.844 164 S HN 1.123 nan 8.310 nan 0.000 0.512 165 L N -0.186 121.169 121.223 0.221 0.000 2.549 165 L HA -0.010 4.333 4.340 0.006 0.000 0.230 165 L C 2.137 179.046 176.870 0.065 0.000 1.162 165 L CA 1.439 56.353 54.840 0.124 0.000 0.834 165 L CB -0.470 41.640 42.059 0.085 0.000 0.947 165 L HN 0.828 nan 8.230 nan 0.000 0.452 166 K N 0.719 121.159 120.400 0.066 0.000 2.044 166 K HA -0.131 4.193 4.320 0.006 0.000 0.204 166 K C 1.873 178.498 176.600 0.041 0.000 1.049 166 K CA 1.342 57.654 56.287 0.042 0.000 0.945 166 K CB 0.025 32.546 32.500 0.035 0.000 0.724 166 K HN 0.472 nan 8.250 nan 0.000 0.440 167 E N 0.389 120.622 120.200 0.055 0.000 2.017 167 E HA -0.154 4.199 4.350 0.006 0.000 0.193 167 E C 0.180 176.810 176.600 0.049 0.000 0.997 167 E CA 0.515 56.946 56.400 0.052 0.000 0.804 167 E CB -0.054 29.685 29.700 0.065 0.000 0.757 167 E HN 0.063 nan 8.360 nan 0.000 0.448 168 L N 1.676 122.937 121.223 0.062 0.000 2.499 168 L HA -0.072 4.271 4.340 0.006 0.000 0.281 168 L C 1.111 177.994 176.870 0.022 0.000 1.234 168 L CA 0.821 55.689 54.840 0.046 0.000 0.839 168 L CB 0.281 42.368 42.059 0.046 0.000 1.104 168 L HN 0.092 nan 8.230 nan 0.000 0.500 169 N N 0.628 119.336 118.700 0.013 0.000 2.273 169 N HA 0.219 4.962 4.740 0.006 0.000 0.192 169 N C -0.097 175.409 175.510 -0.006 0.000 1.132 169 N CA 0.297 53.350 53.050 0.005 0.000 0.887 169 N CB 0.781 39.272 38.487 0.007 0.000 1.048 169 N HN 0.663 nan 8.380 nan 0.000 0.490 170 A N 0.809 123.624 122.820 -0.008 0.000 2.282 170 A HA 0.494 4.817 4.320 0.006 0.000 0.324 170 A C 0.327 177.886 177.584 -0.041 0.000 1.119 170 A CA -0.609 51.418 52.037 -0.017 0.000 0.880 170 A CB 1.079 20.076 19.000 -0.006 0.000 1.294 170 A HN 0.180 nan 8.150 nan 0.000 0.493 171 R N 1.074 121.549 120.500 -0.042 0.000 2.537 171 R HA 0.173 4.516 4.340 0.006 0.000 0.280 171 R C -2.401 173.856 176.300 -0.072 0.000 1.058 171 R CA -0.851 55.208 56.100 -0.069 0.000 1.057 171 R CB 0.127 30.406 30.300 -0.034 0.000 0.973 171 R HN 0.415 nan 8.270 nan 0.000 0.438 172 P HA 0.010 nan 4.420 nan 0.000 0.267 172 P C -1.105 176.337 177.300 0.236 0.000 1.205 172 P CA -0.045 62.986 63.100 -0.115 0.000 0.765 172 P CB 0.723 31.890 31.700 -0.889 0.000 0.828 173 L N 3.163 124.593 121.223 0.344 0.000 2.493 173 L HA 0.600 4.943 4.340 0.006 0.000 0.265 173 L C -1.043 175.781 176.870 -0.076 0.000 0.954 173 L CA -0.126 54.829 54.840 0.192 0.000 0.844 173 L CB 2.026 44.121 42.059 0.059 0.000 1.302 173 L HN 0.227 nan 8.230 nan 0.000 0.405 174 E N 2.810 122.825 120.200 -0.308 0.000 2.407 174 E HA 0.572 4.925 4.350 0.006 0.000 0.279 174 E C -1.740 174.653 176.600 -0.346 0.000 1.012 174 E CA -0.486 55.571 56.400 -0.571 0.000 0.800 174 E CB 2.684 31.615 29.700 -1.281 0.000 1.276 174 E HN 0.332 nan 8.360 nan 0.000 0.452 175 V N 2.320 121.979 119.914 -0.425 0.000 2.495 175 V HA 0.573 4.697 4.120 0.006 0.000 0.298 175 V C -0.905 174.921 176.094 -0.446 0.000 1.031 175 V CA -0.567 61.564 62.300 -0.282 0.000 0.871 175 V CB 0.944 32.595 31.823 -0.286 0.000 0.988 175 V HN 0.468 nan 8.190 nan 0.000 0.432 176 F N 4.089 123.923 119.950 -0.192 0.000 2.539 176 F HA 0.624 5.154 4.527 0.005 0.000 0.318 176 F C 0.060 175.805 175.800 -0.093 0.000 1.135 176 F CA -0.862 57.054 58.000 -0.140 0.000 0.915 176 F CB 2.037 40.971 39.000 -0.111 0.000 1.176 176 F HN 0.229 nan 8.300 nan 0.000 0.440 177 M N 3.503 123.140 119.600 0.062 0.000 2.250 177 M HA 0.531 5.014 4.480 0.006 0.000 0.344 177 M C 0.020 176.368 176.300 0.080 0.000 1.150 177 M CA -0.386 54.933 55.300 0.031 0.000 1.147 177 M CB 0.678 33.269 32.600 -0.014 0.000 1.498 177 M HN 0.860 nan 8.290 nan 0.000 0.461 178 C N -0.329 119.013 119.300 0.071 0.000 3.295 178 C HA 0.821 5.284 4.460 0.006 0.000 0.341 178 C C -0.424 174.622 174.990 0.094 0.000 1.418 178 C CA -0.982 58.098 59.018 0.104 0.000 1.240 178 C CB 1.714 29.561 27.740 0.179 0.000 1.562 178 C HN 0.906 nan 8.230 nan 0.000 0.457 179 S N 0.555 116.328 115.700 0.122 0.000 2.652 179 S HA 0.485 4.958 4.470 0.006 0.000 0.252 179 S C 0.461 175.169 174.600 0.179 0.000 1.219 179 S CA -0.235 58.029 58.200 0.108 0.000 1.151 179 S CB 0.839 64.082 63.200 0.071 0.000 1.080 179 S HN 1.093 nan 8.310 nan 0.000 0.481 180 V N 5.358 125.380 119.914 0.180 0.000 2.287 180 V HA -0.141 3.983 4.120 0.006 0.000 0.248 180 V C 2.374 178.568 176.094 0.168 0.000 1.053 180 V CA 1.803 64.226 62.300 0.204 0.000 1.027 180 V CB -0.691 31.144 31.823 0.020 0.000 0.646 180 V HN 0.767 nan 8.190 nan 0.000 0.447 181 L N 0.069 121.349 121.223 0.096 0.000 2.043 181 L HA -0.189 4.154 4.340 0.006 0.000 0.212 181 L C 2.226 179.141 176.870 0.076 0.000 1.075 181 L CA 1.986 56.868 54.840 0.070 0.000 0.752 181 L CB -0.640 41.448 42.059 0.047 0.000 0.891 181 L HN 0.268 nan 8.230 nan 0.000 0.432 182 K N -0.979 119.469 120.400 0.079 0.000 2.404 182 K HA 0.135 4.458 4.320 0.006 0.000 0.194 182 K C 0.051 176.686 176.600 0.057 0.000 1.023 182 K CA -0.124 56.196 56.287 0.055 0.000 1.094 182 K CB 0.264 32.787 32.500 0.038 0.000 0.841 182 K HN 0.143 nan 8.250 nan 0.000 0.523 183 R N 1.471 122.050 120.500 0.130 0.000 3.332 183 R HA -0.179 4.164 4.340 0.006 0.000 0.263 183 R C -1.118 175.128 176.300 -0.089 0.000 1.053 183 R CA 0.565 56.725 56.100 0.099 0.000 0.705 183 R CB -1.760 28.557 30.300 0.028 0.000 1.166 183 R HN 0.351 nan 8.270 nan 0.000 0.427 184 Q N -0.905 118.877 119.800 -0.030 0.000 2.340 184 Q HA 0.524 4.867 4.340 0.006 0.000 0.268 184 Q C 1.120 177.099 176.000 -0.036 0.000 1.031 184 Q CA -0.224 55.551 55.803 -0.046 0.000 0.804 184 Q CB 2.147 30.889 28.738 0.007 0.000 1.286 184 Q HN 0.274 nan 8.270 nan 0.000 0.448 185 G N 1.752 110.519 108.800 -0.056 0.000 2.550 185 G HA2 -0.457 3.506 3.960 0.006 0.000 0.233 185 G HA3 -0.457 3.506 3.960 0.006 0.000 0.233 185 G C 0.745 175.652 174.900 0.011 0.000 1.170 185 G CA 0.868 45.972 45.100 0.007 0.000 0.693 185 G HN 0.830 nan 8.290 nan 0.000 0.512 186 Y N 1.080 121.437 120.300 0.095 0.000 2.315 186 Y HA 0.206 4.760 4.550 0.006 0.000 0.288 186 Y C 2.454 178.429 175.900 0.126 0.000 1.154 186 Y CA 1.328 59.489 58.100 0.102 0.000 1.229 186 Y CB -1.275 37.280 38.460 0.158 0.000 0.980 186 Y HN 0.432 nan 8.280 nan 0.000 0.540 187 G N 0.335 109.000 108.800 -0.226 0.000 2.422 187 G HA2 -0.299 3.664 3.960 0.006 0.000 0.218 187 G HA3 -0.299 3.664 3.960 0.006 0.000 0.218 187 G C 1.563 176.257 174.900 -0.344 0.000 1.146 187 G CA 0.865 45.678 45.100 -0.477 0.000 0.769 187 G HN 0.576 nan 8.290 nan 0.000 0.547 188 E N 0.147 120.213 120.200 -0.224 0.000 2.072 188 E HA -0.025 4.328 4.350 0.006 0.000 0.191 188 E C 2.676 178.984 176.600 -0.487 0.000 0.985 188 E CA 0.931 57.207 56.400 -0.206 0.000 0.801 188 E CB -0.462 29.226 29.700 -0.020 0.000 0.750 188 E HN 0.314 nan 8.360 nan 0.000 0.452 189 G N 0.097 108.454 108.800 -0.738 0.000 2.421 189 G HA2 -0.259 3.704 3.960 0.006 0.000 0.216 189 G HA3 -0.259 3.704 3.960 0.006 0.000 0.216 189 G C 1.270 175.937 174.900 -0.388 0.000 1.171 189 G CA 0.655 45.060 45.100 -1.158 0.000 0.775 189 G HN 0.249 nan 8.290 nan 0.000 0.543 190 F N 0.721 120.557 119.950 -0.190 0.000 2.171 190 F HA 0.049 4.579 4.527 0.005 0.000 0.300 190 F C 2.954 178.711 175.800 -0.071 0.000 1.090 190 F CA 1.224 59.193 58.000 -0.053 0.000 1.293 190 F CB -0.023 38.966 39.000 -0.018 0.000 1.013 190 F HN -0.019 nan 8.300 nan 0.000 0.486 191 R N -1.313 119.209 120.500 0.037 0.000 2.115 191 R HA -0.206 4.138 4.340 0.006 0.000 0.230 191 R C 1.998 178.294 176.300 -0.006 0.000 1.111 191 R CA 1.530 57.623 56.100 -0.013 0.000 0.976 191 R CB -0.663 29.597 30.300 -0.066 0.000 0.870 191 R HN 0.461 nan 8.270 nan 0.000 0.445 192 W N 1.192 122.391 121.300 -0.168 0.000 2.378 192 W HA -0.174 4.489 4.660 0.005 0.000 0.313 192 W C 2.008 178.510 176.519 -0.028 0.000 1.197 192 W CA 1.298 58.597 57.345 -0.076 0.000 1.304 192 W CB -0.289 29.148 29.460 -0.037 0.000 1.148 192 W HN -0.073 nan 8.180 nan 0.000 0.494 193 M N 0.868 120.338 119.600 -0.217 0.000 2.229 193 M HA -0.077 4.406 4.480 0.006 0.000 0.264 193 M C 2.111 178.237 176.300 -0.290 0.000 1.063 193 M CA 2.081 57.118 55.300 -0.438 0.000 1.114 193 M CB -0.414 32.152 32.600 -0.057 0.000 1.387 193 M HN 0.119 nan 8.290 nan 0.000 0.420 194 A N 1.139 123.861 122.820 -0.163 0.000 1.986 194 A HA -0.285 4.038 4.320 0.006 0.000 0.220 194 A C 1.988 179.429 177.584 -0.239 0.000 1.171 194 A CA 2.059 54.032 52.037 -0.108 0.000 0.640 194 A CB -1.088 17.894 19.000 -0.030 0.000 0.811 194 A HN 0.841 nan 8.150 nan 0.000 0.451 195 Q N -1.674 117.850 119.800 -0.460 0.000 2.234 195 Q HA -0.187 4.157 4.340 0.006 0.000 0.206 195 Q C 0.832 176.453 176.000 -0.632 0.000 0.980 195 Q CA 1.784 57.235 55.803 -0.586 0.000 0.869 195 Q CB -0.556 27.692 28.738 -0.817 0.000 0.912 195 Q HN 0.805 nan 8.270 nan 0.000 0.436 196 Y N 0.542 120.698 120.300 -0.241 0.000 2.625 196 Y HA 0.358 4.911 4.550 0.005 0.000 0.285 196 Y C 0.207 176.033 175.900 -0.123 0.000 1.168 196 Y CA -0.887 57.099 58.100 -0.190 0.000 1.250 196 Y CB 0.685 38.989 38.460 -0.259 0.000 1.130 196 Y HN 0.058 nan 8.280 nan 0.000 0.526 197 I N 0.501 121.057 120.570 -0.023 0.000 2.603 197 I HA 0.201 4.374 4.170 0.006 0.000 0.300 197 I C 0.363 176.470 176.117 -0.016 0.000 1.017 197 I CA -0.878 60.422 61.300 -0.001 0.000 1.098 197 I CB 1.301 39.308 38.000 0.011 0.000 1.279 197 I HN 0.213 nan 8.210 nan 0.000 0.437 198 D N 0.000 120.393 120.400 -0.011 0.000 6.856 198 D HA 0.000 4.643 4.640 0.006 0.000 0.175 198 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 198 D CB 0.000 40.783 40.800 -0.029 0.000 0.688 198 D HN 0.000 nan 8.370 nan 0.000 0.683