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 1bln_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVILVESGGG LVKPGGSLKL ScAASGFTFS SYTMSWVRQT PEKRLEWVAT DATA SEQUENCE ISGGGNTYYP DSVKGRFTIS RDNAKNNLYL QLRSEDTALY YcARYYRYEF DATA SEQUENCE ASWGQGTLVT VSAAKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIXXEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.633 176.600 0.054 0.000 1.382 1 E CA 0.000 56.419 56.400 0.032 0.000 0.976 1 E CB 0.000 29.713 29.700 0.022 0.000 0.812 2 V N 1.613 121.557 119.914 0.050 0.000 2.425 2 V HA 0.223 4.348 4.120 0.008 0.000 0.276 2 V C 0.324 176.461 176.094 0.071 0.000 1.017 2 V CA 0.419 62.769 62.300 0.083 0.000 1.062 2 V CB -0.852 30.905 31.823 -0.109 0.000 0.997 2 V HN 0.346 nan 8.190 nan 0.000 0.476 3 I N 6.372 127.015 120.570 0.122 0.000 2.498 3 I HA 0.511 4.686 4.170 0.008 0.000 0.290 3 I C -0.623 175.549 176.117 0.092 0.000 1.032 3 I CA -0.506 60.839 61.300 0.075 0.000 1.073 3 I CB 2.126 40.148 38.000 0.037 0.000 1.251 3 I HN 0.368 nan 8.210 nan 0.000 0.426 4 L N 6.793 128.058 121.223 0.069 0.000 2.381 4 L HA 0.631 4.976 4.340 0.008 0.000 0.274 4 L C -1.013 175.882 176.870 0.041 0.000 0.988 4 L CA -0.926 53.946 54.840 0.052 0.000 0.824 4 L CB 2.127 44.217 42.059 0.052 0.000 1.263 4 L HN 0.279 nan 8.230 nan 0.000 0.410 5 V N 0.568 120.490 119.914 0.013 0.000 2.398 5 V HA 0.369 4.494 4.120 0.008 0.000 0.282 5 V C -0.508 175.617 176.094 0.051 0.000 1.014 5 V CA -0.909 61.410 62.300 0.033 0.000 0.838 5 V CB 1.012 32.845 31.823 0.016 0.000 1.018 5 V HN 0.649 nan 8.190 nan 0.000 0.432 6 E N 2.243 122.501 120.200 0.097 0.000 2.338 6 E HA 0.679 5.034 4.350 0.008 0.000 0.272 6 E C -0.046 176.640 176.600 0.143 0.000 1.029 6 E CA 0.130 56.635 56.400 0.176 0.000 0.872 6 E CB 1.188 31.044 29.700 0.259 0.000 1.015 6 E HN 0.758 nan 8.360 nan 0.000 0.417 7 S N 0.663 116.458 115.700 0.157 0.000 2.618 7 S HA 0.727 5.202 4.470 0.008 0.000 0.277 7 S C 0.556 175.200 174.600 0.073 0.000 1.138 7 S CA -0.442 57.813 58.200 0.091 0.000 0.844 7 S CB 1.934 65.175 63.200 0.068 0.000 1.127 7 S HN 0.792 nan 8.310 nan 0.000 0.474 8 G N 0.345 109.159 108.800 0.023 0.000 2.195 8 G HA2 -0.111 3.854 3.960 0.008 0.000 0.224 8 G HA3 -0.111 3.854 3.960 0.008 0.000 0.224 8 G C 0.463 175.335 174.900 -0.046 0.000 0.990 8 G CA -0.191 44.899 45.100 -0.017 0.000 0.639 8 G HN 1.201 nan 8.290 nan 0.000 0.514 9 G N 0.085 108.869 108.800 -0.026 0.000 2.559 9 G HA2 0.663 4.628 3.960 0.008 0.000 0.235 9 G HA3 0.663 4.628 3.960 0.008 0.000 0.235 9 G C 0.569 175.442 174.900 -0.044 0.000 1.266 9 G CA 0.997 46.077 45.100 -0.033 0.000 0.847 9 G HN 1.676 nan 8.290 nan 0.000 0.583 10 G N -0.385 108.387 108.800 -0.047 0.000 2.322 10 G HA2 0.488 4.453 3.960 0.008 0.000 0.295 10 G HA3 0.488 4.453 3.960 0.008 0.000 0.295 10 G C -1.550 173.327 174.900 -0.039 0.000 1.369 10 G CA -0.863 44.205 45.100 -0.053 0.000 0.821 10 G HN 1.016 nan 8.290 nan 0.000 0.536 11 L N 0.579 121.783 121.223 -0.033 0.000 2.380 11 L HA 0.765 5.110 4.340 0.008 0.000 0.273 11 L C 0.042 176.923 176.870 0.017 0.000 1.138 11 L CA -0.413 54.432 54.840 0.008 0.000 0.832 11 L CB 1.195 43.279 42.059 0.041 0.000 1.124 11 L HN 1.001 nan 8.230 nan 0.000 0.454 12 V N 5.632 125.567 119.914 0.034 0.000 2.851 12 V HA 0.399 4.524 4.120 0.008 0.000 0.307 12 V C -0.439 175.676 176.094 0.035 0.000 1.129 12 V CA -0.974 61.335 62.300 0.014 0.000 0.932 12 V CB 1.904 33.711 31.823 -0.027 0.000 1.024 12 V HN 0.913 nan 8.190 nan 0.000 0.426 13 K N 5.774 126.188 120.400 0.024 0.000 2.355 13 K HA 0.379 4.704 4.320 0.008 0.000 0.270 13 K C -2.434 174.176 176.600 0.017 0.000 1.003 13 K CA -1.291 55.013 56.287 0.027 0.000 0.957 13 K CB 0.895 33.403 32.500 0.014 0.000 0.939 13 K HN 0.499 nan 8.250 nan 0.000 0.482 14 P HA -0.021 nan 4.420 nan 0.000 0.266 14 P C 0.145 177.448 177.300 0.004 0.000 1.195 14 P CA 0.893 64.005 63.100 0.019 0.000 0.768 14 P CB 0.672 32.386 31.700 0.024 0.000 0.838 15 G N 1.647 110.447 108.800 -0.000 0.000 2.267 15 G HA2 -0.207 3.758 3.960 0.008 0.000 0.257 15 G HA3 -0.207 3.758 3.960 0.008 0.000 0.257 15 G C 0.736 175.617 174.900 -0.030 0.000 0.998 15 G CA -0.001 45.092 45.100 -0.012 0.000 0.620 15 G HN 0.892 nan 8.290 nan 0.000 0.529 16 G N -0.278 108.503 108.800 -0.032 0.000 2.684 16 G HA2 0.517 4.482 3.960 0.008 0.000 0.255 16 G HA3 0.517 4.482 3.960 0.008 0.000 0.255 16 G C 0.080 174.929 174.900 -0.085 0.000 1.219 16 G CA 0.938 46.008 45.100 -0.050 0.000 0.901 16 G HN 1.026 nan 8.290 nan 0.000 0.548 17 S N -1.034 114.605 115.700 -0.102 0.000 2.542 17 S HA 0.684 5.159 4.470 0.008 0.000 0.293 17 S C -0.936 173.568 174.600 -0.160 0.000 1.089 17 S CA -0.456 57.655 58.200 -0.149 0.000 0.961 17 S CB 1.853 64.971 63.200 -0.137 0.000 1.062 17 S HN 0.658 nan 8.310 nan 0.000 0.483 18 L N 1.422 122.512 121.223 -0.220 0.000 2.397 18 L HA 0.731 5.076 4.340 0.008 0.000 0.251 18 L C -1.708 175.004 176.870 -0.263 0.000 1.064 18 L CA -0.434 54.276 54.840 -0.216 0.000 0.859 18 L CB 1.851 43.776 42.059 -0.225 0.000 1.468 18 L HN 0.620 nan 8.230 nan 0.000 0.411 19 K N 2.480 122.744 120.400 -0.226 0.000 2.601 19 K HA 0.493 4.818 4.320 0.008 0.000 0.249 19 K C -1.997 174.504 176.600 -0.164 0.000 0.966 19 K CA -0.548 55.608 56.287 -0.217 0.000 0.827 19 K CB 1.325 33.722 32.500 -0.172 0.000 1.178 19 K HN 0.511 nan 8.250 nan 0.000 0.437 20 L N 1.907 122.996 121.223 -0.224 0.000 2.379 20 L HA 0.458 4.803 4.340 0.008 0.000 0.269 20 L C 0.037 177.030 176.870 0.205 0.000 1.084 20 L CA -0.017 54.756 54.840 -0.112 0.000 0.802 20 L CB 1.650 43.438 42.059 -0.452 0.000 1.175 20 L HN 0.557 nan 8.230 nan 0.000 0.448 21 S N 0.044 115.950 115.700 0.343 0.000 2.536 21 S HA 0.551 5.026 4.470 0.008 0.000 0.287 21 S C -1.222 173.574 174.600 0.326 0.000 1.101 21 S CA -0.630 57.819 58.200 0.416 0.000 0.950 21 S CB 1.837 65.247 63.200 0.350 0.000 1.056 21 S HN 0.693 nan 8.310 nan 0.000 0.481 22 c N 3.400 122.084 118.600 0.140 0.000 2.534 22 c HA 0.763 5.338 4.570 0.008 0.000 0.309 22 c C 0.231 174.213 174.090 -0.180 0.000 1.072 22 c CA -0.516 55.800 56.329 -0.022 0.000 1.441 22 c CB -1.432 40.960 42.510 -0.196 0.000 1.906 22 c HN 0.969 nan 8.230 nan 0.000 0.429 23 A N 4.696 127.428 122.820 -0.148 0.000 2.350 23 A HA 0.672 4.997 4.320 0.008 0.000 0.293 23 A C 0.508 177.948 177.584 -0.240 0.000 1.231 23 A CA 0.292 52.188 52.037 -0.236 0.000 0.883 23 A CB 0.144 19.060 19.000 -0.140 0.000 1.133 23 A HN 1.673 nan 8.150 nan 0.000 0.533 24 A N 3.162 125.724 122.820 -0.429 0.000 2.290 24 A HA 0.758 5.083 4.320 0.008 0.000 0.310 24 A C 0.401 177.757 177.584 -0.381 0.000 1.202 24 A CA 0.165 52.013 52.037 -0.314 0.000 0.837 24 A CB 0.479 19.267 19.000 -0.353 0.000 1.139 24 A HN 1.880 nan 8.150 nan 0.000 0.509 25 S N 0.616 116.206 115.700 -0.184 0.000 2.618 25 S HA 0.756 5.231 4.470 0.008 0.000 0.277 25 S C 0.424 175.018 174.600 -0.010 0.000 1.138 25 S CA 0.082 58.176 58.200 -0.176 0.000 0.844 25 S CB 1.276 64.415 63.200 -0.102 0.000 1.127 25 S HN 2.573 nan 8.310 nan 0.000 0.474 26 G N 0.161 108.947 108.800 -0.023 0.000 2.157 26 G HA2 -0.040 3.925 3.960 0.008 0.000 0.248 26 G HA3 -0.040 3.925 3.960 0.008 0.000 0.248 26 G C -0.215 174.798 174.900 0.188 0.000 0.979 26 G CA 0.545 45.696 45.100 0.085 0.000 0.650 26 G HN 2.079 nan 8.290 nan 0.000 0.529 27 F N -2.628 117.268 119.950 -0.090 0.000 2.770 27 F HA 0.664 5.197 4.527 0.009 0.000 0.313 27 F C -0.253 175.534 175.800 -0.022 0.000 1.154 27 F CA -0.910 57.024 58.000 -0.110 0.000 0.923 27 F CB 0.446 39.239 39.000 -0.346 0.000 1.301 27 F HN 0.011 nan 8.300 nan 0.000 0.449 28 T N 3.666 118.282 114.554 0.104 0.000 2.961 28 T HA 0.063 4.418 4.350 0.008 0.000 0.270 28 T C 0.821 175.602 174.700 0.135 0.000 0.926 28 T CA 0.135 62.288 62.100 0.088 0.000 1.112 28 T CB -0.663 68.311 68.868 0.177 0.000 0.926 28 T HN 0.569 nan 8.240 nan 0.000 0.612 29 F N 3.410 123.148 119.950 -0.355 0.000 2.184 29 F HA -0.240 4.291 4.527 0.008 0.000 0.301 29 F C 2.463 178.280 175.800 0.028 0.000 1.076 29 F CA 1.984 59.825 58.000 -0.265 0.000 1.295 29 F CB -0.319 38.469 39.000 -0.354 0.000 1.026 29 F HN 0.572 nan 8.300 nan 0.000 0.494 30 S N -2.128 113.585 115.700 0.021 0.000 2.461 30 S HA -0.066 4.409 4.470 0.008 0.000 0.228 30 S C 1.859 176.443 174.600 -0.025 0.000 1.005 30 S CA 0.955 59.130 58.200 -0.041 0.000 0.942 30 S CB -0.495 62.714 63.200 0.015 0.000 0.776 30 S HN 0.273 nan 8.310 nan 0.000 0.514 31 S N -0.005 115.736 115.700 0.068 0.000 2.548 31 S HA 0.320 4.795 4.470 0.008 0.000 0.215 31 S C -0.565 173.964 174.600 -0.119 0.000 0.976 31 S CA -0.206 57.983 58.200 -0.019 0.000 0.908 31 S CB -0.149 63.041 63.200 -0.016 0.000 0.781 31 S HN 0.591 nan 8.310 nan 0.000 0.519 32 Y N 1.349 121.606 120.300 -0.073 0.000 2.377 32 Y HA 0.418 4.973 4.550 0.008 0.000 0.339 32 Y C 0.728 176.528 175.900 -0.167 0.000 1.011 32 Y CA -0.903 57.150 58.100 -0.079 0.000 1.093 32 Y CB 0.941 39.439 38.460 0.064 0.000 1.201 32 Y HN -0.188 nan 8.280 nan 0.000 0.455 33 T N 5.040 119.574 114.554 -0.032 0.000 2.913 33 T HA 0.371 4.726 4.350 0.008 0.000 0.297 33 T C -0.136 174.569 174.700 0.008 0.000 1.029 33 T CA -0.206 61.836 62.100 -0.096 0.000 1.104 33 T CB 0.150 68.854 68.868 -0.273 0.000 0.964 33 T HN 0.326 nan 8.240 nan 0.000 0.532 34 M N 1.803 121.399 119.600 -0.005 0.000 2.591 34 M HA 0.561 5.046 4.480 0.008 0.000 0.306 34 M C -0.369 175.989 176.300 0.097 0.000 1.190 34 M CA -0.653 54.664 55.300 0.029 0.000 0.889 34 M CB 2.204 34.792 32.600 -0.020 0.000 1.728 34 M HN 0.550 nan 8.290 nan 0.000 0.458 35 S N 0.013 115.750 115.700 0.062 0.000 2.685 35 S HA 0.726 5.201 4.470 0.008 0.000 0.282 35 S C -1.992 172.592 174.600 -0.027 0.000 1.159 35 S CA -0.705 57.605 58.200 0.183 0.000 0.833 35 S CB 1.889 65.331 63.200 0.403 0.000 1.151 35 S HN 0.656 nan 8.310 nan 0.000 0.485 36 W N 0.999 122.427 121.300 0.214 0.000 2.683 36 W HA 0.683 5.348 4.660 0.008 0.000 0.329 36 W C -1.298 175.303 176.519 0.136 0.000 1.037 36 W CA -0.494 56.963 57.345 0.187 0.000 1.232 36 W CB 1.583 31.188 29.460 0.243 0.000 1.390 36 W HN 0.342 nan 8.180 nan 0.000 0.465 37 V N 4.454 124.574 119.914 0.342 0.000 2.577 37 V HA 0.550 4.675 4.120 0.008 0.000 0.303 37 V C -0.164 176.144 176.094 0.357 0.000 1.042 37 V CA -1.234 61.200 62.300 0.224 0.000 0.872 37 V CB 1.579 33.337 31.823 -0.108 0.000 0.998 37 V HN 0.587 nan 8.190 nan 0.000 0.423 38 R N 3.171 123.778 120.500 0.178 0.000 2.758 38 R HA 0.810 5.155 4.340 0.008 0.000 0.265 38 R C -0.638 175.697 176.300 0.059 0.000 1.016 38 R CA -0.856 55.219 56.100 -0.043 0.000 1.040 38 R CB 1.710 31.759 30.300 -0.417 0.000 1.152 38 R HN 0.646 nan 8.270 nan 0.000 0.503 39 Q N 1.643 121.440 119.800 -0.005 0.000 2.303 39 Q HA 0.208 4.553 4.340 0.008 0.000 0.267 39 Q C -0.989 174.999 176.000 -0.019 0.000 1.011 39 Q CA -0.672 55.165 55.803 0.056 0.000 0.740 39 Q CB 1.895 30.735 28.738 0.170 0.000 1.250 39 Q HN 0.880 nan 8.270 nan 0.000 0.458 40 T N 0.903 115.453 114.554 -0.006 0.000 2.802 40 T HA 0.247 4.602 4.350 0.008 0.000 0.305 40 T C -1.795 172.915 174.700 0.017 0.000 1.053 40 T CA -1.109 60.989 62.100 -0.004 0.000 1.058 40 T CB 0.551 69.426 68.868 0.012 0.000 0.988 40 T HN 0.427 nan 8.240 nan 0.000 0.539 41 P HA -0.061 nan 4.420 nan 0.000 0.218 41 P C 0.768 178.094 177.300 0.044 0.000 1.146 41 P CA 0.952 64.079 63.100 0.044 0.000 0.813 41 P CB -0.035 31.702 31.700 0.062 0.000 0.778 42 E N -0.843 119.381 120.200 0.039 0.000 2.494 42 E HA 0.033 4.388 4.350 0.008 0.000 0.193 42 E C 0.177 176.798 176.600 0.035 0.000 1.074 42 E CA 0.082 56.504 56.400 0.037 0.000 0.867 42 E CB -0.725 28.996 29.700 0.035 0.000 0.924 42 E HN 0.147 nan 8.360 nan 0.000 0.502 43 K N 0.607 121.028 120.400 0.035 0.000 3.117 43 K HA -0.190 4.135 4.320 0.008 0.000 0.269 43 K C -0.613 176.009 176.600 0.037 0.000 1.098 43 K CA 0.354 56.662 56.287 0.035 0.000 0.785 43 K CB -0.770 31.747 32.500 0.029 0.000 1.242 43 K HN 0.015 nan 8.250 nan 0.000 0.491 44 R N 0.874 121.399 120.500 0.041 0.000 2.255 44 R HA 0.292 4.637 4.340 0.008 0.000 0.326 44 R C -0.202 176.135 176.300 0.062 0.000 0.986 44 R CA -0.969 55.160 56.100 0.048 0.000 0.847 44 R CB 0.758 31.085 30.300 0.045 0.000 1.111 44 R HN -0.038 nan 8.270 nan 0.000 0.452 45 L N 2.853 124.124 121.223 0.080 0.000 2.331 45 L HA 0.260 4.605 4.340 0.008 0.000 0.278 45 L C 0.506 177.456 176.870 0.134 0.000 1.106 45 L CA 0.568 55.477 54.840 0.116 0.000 0.824 45 L CB 0.530 42.666 42.059 0.128 0.000 1.142 45 L HN 0.431 nan 8.230 nan 0.000 0.443 46 E N 2.293 122.573 120.200 0.134 0.000 2.224 46 E HA 0.131 4.486 4.350 0.008 0.000 0.265 46 E C -1.539 175.178 176.600 0.195 0.000 0.878 46 E CA -0.811 55.676 56.400 0.145 0.000 0.759 46 E CB 1.649 31.387 29.700 0.063 0.000 1.164 46 E HN 0.490 nan 8.360 nan 0.000 0.414 47 W N 4.775 126.139 121.300 0.106 0.000 2.303 47 W HA 0.167 4.831 4.660 0.007 0.000 0.318 47 W C -0.399 176.207 176.519 0.144 0.000 1.362 47 W CA -0.013 57.413 57.345 0.135 0.000 1.234 47 W CB 0.597 30.172 29.460 0.192 0.000 1.248 47 W HN 0.331 nan 8.180 nan 0.000 0.546 48 V N 5.064 124.751 119.914 -0.378 0.000 2.908 48 V HA 0.474 4.599 4.120 0.008 0.000 0.240 48 V C 0.766 176.570 176.094 -0.483 0.000 1.117 48 V CA 0.958 63.030 62.300 -0.381 0.000 1.133 48 V CB -0.566 31.311 31.823 0.090 0.000 0.857 48 V HN 0.757 nan 8.190 nan 0.000 0.478 49 A N -1.079 121.630 122.820 -0.184 0.000 2.599 49 A HA 0.700 5.025 4.320 0.008 0.000 0.294 49 A C -0.795 177.112 177.584 0.538 0.000 1.055 49 A CA -0.253 51.892 52.037 0.180 0.000 0.683 49 A CB 1.541 20.799 19.000 0.430 0.000 1.278 49 A HN 0.035 nan 8.150 nan 0.000 0.412 50 T N 1.302 116.172 114.554 0.528 0.000 2.916 50 T HA 0.691 5.046 4.350 0.008 0.000 0.298 50 T C -0.575 174.342 174.700 0.362 0.000 1.031 50 T CA -0.177 62.202 62.100 0.465 0.000 0.993 50 T CB 1.287 70.406 68.868 0.418 0.000 1.045 50 T HN 0.818 nan 8.240 nan 0.000 0.454 51 I N 0.178 120.898 120.570 0.251 0.000 3.466 51 I HA 0.443 4.618 4.170 0.008 0.000 0.311 51 I C 0.803 176.974 176.117 0.090 0.000 1.155 51 I CA -0.665 60.741 61.300 0.177 0.000 0.959 51 I CB 2.189 40.279 38.000 0.150 0.000 1.332 51 I HN 0.628 nan 8.210 nan 0.000 0.483 52 S N 0.965 116.608 115.700 -0.096 0.000 2.336 52 S HA 0.025 4.500 4.470 0.008 0.000 0.216 52 S C 1.198 175.743 174.600 -0.092 0.000 1.032 52 S CA 0.934 59.065 58.200 -0.116 0.000 0.973 52 S CB -0.305 62.828 63.200 -0.112 0.000 0.888 52 S HN 0.812 nan 8.310 nan 0.000 0.455 53 G N 0.947 109.715 108.800 -0.054 0.000 3.562 53 G HA2 0.487 4.452 3.960 0.008 0.000 0.279 53 G HA3 0.487 4.452 3.960 0.008 0.000 0.279 53 G C 0.771 175.664 174.900 -0.011 0.000 1.314 53 G CA 0.111 45.194 45.100 -0.028 0.000 1.189 53 G HN 0.713 nan 8.290 nan 0.000 0.562 54 G N -0.086 108.706 108.800 -0.014 0.000 2.574 54 G HA2 0.158 4.123 3.960 0.008 0.000 0.282 54 G HA3 0.158 4.123 3.960 0.008 0.000 0.282 54 G C 1.373 176.279 174.900 0.010 0.000 1.257 54 G CA 0.938 46.047 45.100 0.017 0.000 0.956 54 G HN 1.938 nan 8.290 nan 0.000 0.560 55 G N -0.088 108.724 108.800 0.020 0.000 5.218 55 G HA2 -0.404 3.561 3.960 0.008 0.000 0.342 55 G HA3 -0.404 3.561 3.960 0.008 0.000 0.342 55 G C 0.687 175.561 174.900 -0.043 0.000 1.391 55 G CA 1.425 46.525 45.100 -0.001 0.000 1.096 55 G HN 1.990 nan 8.290 nan 0.000 0.831 56 N N 2.865 121.519 118.700 -0.075 0.000 2.406 56 N HA 0.448 5.193 4.740 0.008 0.000 0.274 56 N C 0.336 175.678 175.510 -0.279 0.000 1.249 56 N CA 1.097 54.026 53.050 -0.202 0.000 0.951 56 N CB 0.360 38.755 38.487 -0.154 0.000 1.241 56 N HN 0.841 nan 8.380 nan 0.000 0.485 57 T N 0.262 114.588 114.554 -0.379 0.000 2.855 57 T HA 0.553 4.908 4.350 0.008 0.000 0.281 57 T C -0.720 173.551 174.700 -0.715 0.000 1.007 57 T CA -0.681 61.175 62.100 -0.407 0.000 1.009 57 T CB 0.839 69.519 68.868 -0.313 0.000 0.983 57 T HN 0.166 nan 8.240 nan 0.000 0.455 58 Y N 0.763 120.803 120.300 -0.433 0.000 2.391 58 Y HA 0.631 5.186 4.550 0.009 0.000 0.341 58 Y C -1.014 174.670 175.900 -0.361 0.000 0.965 58 Y CA -1.402 56.568 58.100 -0.216 0.000 1.067 58 Y CB 1.626 40.183 38.460 0.163 0.000 1.199 58 Y HN 0.667 nan 8.280 nan 0.000 0.450 59 Y N 2.847 123.303 120.300 0.260 0.000 2.442 59 Y HA 0.571 5.126 4.550 0.008 0.000 0.344 59 Y C -2.367 173.477 175.900 -0.093 0.000 0.976 59 Y CA -2.910 55.168 58.100 -0.037 0.000 1.040 59 Y CB 1.499 39.944 38.460 -0.026 0.000 1.228 59 Y HN 0.399 nan 8.280 nan 0.000 0.451 60 P HA 0.060 nan 4.420 nan 0.000 0.275 60 P C 0.138 177.441 177.300 0.005 0.000 1.266 60 P CA -0.027 63.020 63.100 -0.088 0.000 0.793 60 P CB 1.402 32.929 31.700 -0.289 0.000 1.074 61 D N -0.005 120.430 120.400 0.057 0.000 2.104 61 D HA -0.188 4.457 4.640 0.008 0.000 0.194 61 D C 1.993 178.285 176.300 -0.015 0.000 0.994 61 D CA 2.319 56.343 54.000 0.040 0.000 0.830 61 D CB -0.326 40.509 40.800 0.059 0.000 0.959 61 D HN 0.378 nan 8.370 nan 0.000 0.452 62 S N -0.652 115.016 115.700 -0.053 0.000 2.399 62 S HA -0.160 4.315 4.470 0.008 0.000 0.231 62 S C 2.028 176.531 174.600 -0.161 0.000 1.022 62 S CA 1.506 59.652 58.200 -0.090 0.000 0.983 62 S CB -0.540 62.600 63.200 -0.100 0.000 0.803 62 S HN 0.289 nan 8.310 nan 0.000 0.480 63 V N -0.638 119.121 119.914 -0.258 0.000 3.643 63 V HA 0.337 4.462 4.120 0.008 0.000 0.280 63 V C 0.554 176.526 176.094 -0.204 0.000 1.351 63 V CA -0.386 61.682 62.300 -0.386 0.000 1.073 63 V CB -1.065 30.173 31.823 -0.975 0.000 0.863 63 V HN 0.571 nan 8.190 nan 0.000 0.436 64 K N 1.413 121.744 120.400 -0.116 0.000 2.451 64 K HA 0.512 4.837 4.320 0.008 0.000 0.280 64 K C 1.062 177.614 176.600 -0.080 0.000 1.020 64 K CA 0.729 56.962 56.287 -0.090 0.000 1.008 64 K CB 0.575 33.101 32.500 0.043 0.000 0.917 64 K HN 0.683 nan 8.250 nan 0.000 0.478 65 G N 3.118 111.843 108.800 -0.124 0.000 2.279 65 G HA2 -0.290 3.675 3.960 0.008 0.000 0.223 65 G HA3 -0.290 3.675 3.960 0.008 0.000 0.223 65 G C 1.099 175.968 174.900 -0.052 0.000 1.015 65 G CA 0.219 45.278 45.100 -0.068 0.000 0.621 65 G HN 0.654 nan 8.290 nan 0.000 0.506 66 R N -0.972 119.525 120.500 -0.005 0.000 2.140 66 R HA 0.413 4.758 4.340 0.008 0.000 0.200 66 R C 0.611 176.959 176.300 0.081 0.000 1.069 66 R CA 0.311 56.455 56.100 0.074 0.000 1.088 66 R CB 0.108 30.530 30.300 0.204 0.000 1.012 66 R HN 0.267 nan 8.270 nan 0.000 0.500 67 F N 0.965 120.762 119.950 -0.254 0.000 2.380 67 F HA 0.365 4.896 4.527 0.008 0.000 0.321 67 F C 0.266 175.804 175.800 -0.436 0.000 1.103 67 F CA -0.307 57.518 58.000 -0.291 0.000 1.067 67 F CB 1.514 40.368 39.000 -0.243 0.000 1.265 67 F HN -0.239 nan 8.300 nan 0.000 0.517 68 T N 2.706 117.179 114.554 -0.135 0.000 3.395 68 T HA 0.368 4.723 4.350 0.008 0.000 0.330 68 T C -1.013 173.785 174.700 0.164 0.000 1.076 68 T CA -0.447 61.591 62.100 -0.103 0.000 1.070 68 T CB 1.339 70.163 68.868 -0.074 0.000 1.119 68 T HN 0.532 nan 8.240 nan 0.000 0.462 69 I N 3.508 124.369 120.570 0.485 0.000 2.428 69 I HA 0.758 4.933 4.170 0.008 0.000 0.296 69 I C -0.040 176.290 176.117 0.354 0.000 0.985 69 I CA 0.058 61.622 61.300 0.440 0.000 1.260 69 I CB 0.896 39.218 38.000 0.536 0.000 1.389 69 I HN 0.843 nan 8.210 nan 0.000 0.484 70 S N 6.456 122.365 115.700 0.347 0.000 2.656 70 S HA 0.813 5.288 4.470 0.008 0.000 0.273 70 S C -1.109 173.683 174.600 0.320 0.000 1.168 70 S CA -1.062 57.317 58.200 0.298 0.000 0.817 70 S CB 2.100 65.468 63.200 0.279 0.000 1.146 70 S HN 0.863 nan 8.310 nan 0.000 0.475 71 R N -0.233 120.432 120.500 0.275 0.000 2.594 71 R HA 0.584 4.929 4.340 0.008 0.000 0.265 71 R C -2.254 174.197 176.300 0.252 0.000 1.070 71 R CA -0.675 55.574 56.100 0.248 0.000 0.909 71 R CB 1.294 31.722 30.300 0.213 0.000 1.243 71 R HN 0.608 nan 8.270 nan 0.000 0.455 72 D N 2.218 122.754 120.400 0.227 0.000 2.479 72 D HA 0.143 4.788 4.640 0.008 0.000 0.247 72 D C -0.429 175.990 176.300 0.198 0.000 1.119 72 D CA -0.399 53.731 54.000 0.216 0.000 0.922 72 D CB 0.823 41.787 40.800 0.274 0.000 1.014 72 D HN 0.519 nan 8.370 nan 0.000 0.510 73 N N 1.861 120.694 118.700 0.222 0.000 2.519 73 N HA -0.116 4.629 4.740 0.008 0.000 0.186 73 N C 1.489 177.083 175.510 0.140 0.000 1.062 73 N CA 0.613 53.811 53.050 0.247 0.000 0.910 73 N CB 0.159 38.732 38.487 0.144 0.000 0.958 73 N HN 0.503 nan 8.380 nan 0.000 0.445 74 A N 0.556 123.428 122.820 0.086 0.000 1.903 74 A HA 0.024 4.349 4.320 0.008 0.000 0.213 74 A C 1.870 179.457 177.584 0.005 0.000 1.185 74 A CA 0.963 53.025 52.037 0.043 0.000 0.628 74 A CB 0.012 19.037 19.000 0.041 0.000 0.830 74 A HN 0.137 nan 8.150 nan 0.000 0.446 75 K N -0.582 119.814 120.400 -0.006 0.000 2.374 75 K HA 0.084 4.409 4.320 0.008 0.000 0.196 75 K C -0.525 175.960 176.600 -0.192 0.000 1.023 75 K CA 0.040 56.289 56.287 -0.063 0.000 1.103 75 K CB 0.197 32.687 32.500 -0.018 0.000 0.848 75 K HN 0.387 nan 8.250 nan 0.000 0.528 76 N N 2.129 120.682 118.700 -0.246 0.000 2.727 76 N HA -0.184 4.561 4.740 0.008 0.000 0.251 76 N C -1.484 173.353 175.510 -1.122 0.000 1.040 76 N CA 0.621 53.243 53.050 -0.713 0.000 0.712 76 N CB -1.385 36.756 38.487 -0.578 0.000 0.912 76 N HN 0.313 nan 8.380 nan 0.000 0.545 77 N N 0.178 118.390 118.700 -0.813 0.000 2.258 77 N HA 0.494 5.239 4.740 0.008 0.000 0.299 77 N C -1.059 174.085 175.510 -0.610 0.000 1.047 77 N CA -0.598 52.006 53.050 -0.743 0.000 0.814 77 N CB 2.051 40.195 38.487 -0.571 0.000 1.413 77 N HN 0.107 nan 8.380 nan 0.000 0.478 78 L N 3.140 124.109 121.223 -0.424 0.000 2.307 78 L HA 0.536 4.881 4.340 0.008 0.000 0.284 78 L C -1.524 175.317 176.870 -0.049 0.000 1.023 78 L CA -0.340 54.491 54.840 -0.016 0.000 0.810 78 L CB 0.505 42.685 42.059 0.202 0.000 1.231 78 L HN 0.395 nan 8.230 nan 0.000 0.423 79 Y N 4.655 125.219 120.300 0.441 0.000 2.562 79 Y HA 0.752 5.307 4.550 0.008 0.000 0.343 79 Y C -0.799 175.270 175.900 0.282 0.000 1.025 79 Y CA -1.090 57.213 58.100 0.338 0.000 1.082 79 Y CB 1.888 40.443 38.460 0.158 0.000 1.264 79 Y HN 0.505 nan 8.280 nan 0.000 0.478 80 L N 2.220 123.506 121.223 0.104 0.000 2.438 80 L HA 0.509 4.854 4.340 0.008 0.000 0.270 80 L C -1.311 175.389 176.870 -0.283 0.000 0.972 80 L CA -0.573 54.095 54.840 -0.288 0.000 0.831 80 L CB 1.635 43.041 42.059 -1.089 0.000 1.273 80 L HN 0.549 nan 8.230 nan 0.000 0.405 81 Q N 4.602 124.266 119.800 -0.228 0.000 2.215 81 Q HA 0.779 5.124 4.340 0.008 0.000 0.256 81 Q C -1.346 174.401 176.000 -0.420 0.000 0.972 81 Q CA -0.562 55.085 55.803 -0.260 0.000 0.889 81 Q CB 2.781 31.427 28.738 -0.153 0.000 1.281 81 Q HN 0.702 nan 8.270 nan 0.000 0.456 82 L N 0.642 121.857 121.223 -0.014 0.000 2.672 82 L HA 0.515 4.860 4.340 0.008 0.000 0.256 82 L C -0.787 176.113 176.870 0.050 0.000 0.946 82 L CA -0.534 54.318 54.840 0.019 0.000 0.889 82 L CB 2.430 44.473 42.059 -0.027 0.000 1.441 82 L HN 0.446 nan 8.230 nan 0.000 0.418 83 R N 0.037 120.588 120.500 0.085 0.000 2.888 83 R HA 0.489 4.834 4.340 0.008 0.000 0.264 83 R C 0.356 176.707 176.300 0.086 0.000 1.045 83 R CA -0.811 55.334 56.100 0.074 0.000 0.962 83 R CB 1.897 32.241 30.300 0.073 0.000 1.210 83 R HN 0.594 nan 8.270 nan 0.000 0.479 84 S N 1.069 116.812 115.700 0.072 0.000 2.399 84 S HA -0.210 4.265 4.470 0.008 0.000 0.231 84 S C 1.560 176.212 174.600 0.086 0.000 1.022 84 S CA 1.853 60.101 58.200 0.080 0.000 0.983 84 S CB -0.257 62.982 63.200 0.065 0.000 0.803 84 S HN 0.751 nan 8.310 nan 0.000 0.480 85 E N 2.081 122.326 120.200 0.077 0.000 2.130 85 E HA -0.244 4.111 4.350 0.008 0.000 0.196 85 E C 0.758 177.414 176.600 0.093 0.000 0.998 85 E CA 1.569 58.011 56.400 0.070 0.000 0.806 85 E CB -0.453 29.279 29.700 0.053 0.000 0.738 85 E HN 0.387 nan 8.360 nan 0.000 0.459 86 D N 0.988 121.477 120.400 0.148 0.000 2.371 86 D HA -0.043 4.602 4.640 0.008 0.000 0.221 86 D C 0.080 176.524 176.300 0.240 0.000 0.986 86 D CA 0.752 54.903 54.000 0.251 0.000 0.899 86 D CB -0.206 40.823 40.800 0.382 0.000 0.902 86 D HN 0.128 nan 8.370 nan 0.000 0.530 87 T N 1.589 116.235 114.554 0.154 0.000 2.761 87 T HA 0.404 4.759 4.350 0.008 0.000 0.287 87 T C 0.276 175.013 174.700 0.063 0.000 0.931 87 T CA -0.016 62.163 62.100 0.131 0.000 1.164 87 T CB 0.600 69.535 68.868 0.112 0.000 0.876 87 T HN 0.151 nan 8.240 nan 0.000 0.534 88 A N 3.432 126.269 122.820 0.028 0.000 2.511 88 A HA 0.668 4.993 4.320 0.008 0.000 0.293 88 A C -1.717 175.767 177.584 -0.166 0.000 1.098 88 A CA -0.904 51.056 52.037 -0.129 0.000 0.643 88 A CB 0.728 19.555 19.000 -0.287 0.000 1.302 88 A HN 0.613 nan 8.150 nan 0.000 0.446 89 L N 0.626 121.721 121.223 -0.213 0.000 2.305 89 L HA 0.635 4.980 4.340 0.008 0.000 0.281 89 L C -1.442 175.233 176.870 -0.326 0.000 1.085 89 L CA 0.059 54.768 54.840 -0.218 0.000 0.813 89 L CB 0.222 42.116 42.059 -0.274 0.000 1.157 89 L HN 0.519 nan 8.230 nan 0.000 0.436 90 Y N 5.019 125.260 120.300 -0.099 0.000 2.342 90 Y HA 0.449 5.005 4.550 0.010 0.000 0.338 90 Y C -0.770 175.228 175.900 0.162 0.000 0.965 90 Y CA -0.107 58.058 58.100 0.108 0.000 1.159 90 Y CB 0.862 39.425 38.460 0.171 0.000 1.157 90 Y HN 0.456 nan 8.280 nan 0.000 0.486 91 Y N 1.907 122.494 120.300 0.479 0.000 2.457 91 Y HA 0.564 5.118 4.550 0.007 0.000 0.333 91 Y C 0.201 176.183 175.900 0.138 0.000 1.119 91 Y CA -1.417 56.882 58.100 0.332 0.000 1.143 91 Y CB 1.317 40.017 38.460 0.400 0.000 1.230 91 Y HN 0.645 nan 8.280 nan 0.000 0.469 92 c N 0.616 119.202 118.600 -0.023 0.000 2.455 92 c HA 1.010 5.585 4.570 0.008 0.000 0.320 92 c C -0.252 173.646 174.090 -0.321 0.000 1.226 92 c CA -0.877 55.112 56.329 -0.566 0.000 1.569 92 c CB 0.159 42.055 42.510 -1.024 0.000 2.200 92 c HN 1.007 nan 8.230 nan 0.000 0.491 93 A N 3.316 125.911 122.820 -0.376 0.000 2.413 93 A HA 0.888 5.213 4.320 0.008 0.000 0.307 93 A C -0.585 176.892 177.584 -0.179 0.000 1.087 93 A CA -0.715 51.092 52.037 -0.383 0.000 0.750 93 A CB 1.214 19.794 19.000 -0.700 0.000 1.296 93 A HN 1.047 nan 8.150 nan 0.000 0.423 94 R N 0.858 121.238 120.500 -0.199 0.000 2.407 94 R HA 0.441 4.786 4.340 0.008 0.000 0.303 94 R C -1.696 174.556 176.300 -0.080 0.000 0.981 94 R CA -0.375 55.623 56.100 -0.171 0.000 0.905 94 R CB 0.781 30.792 30.300 -0.482 0.000 1.099 94 R HN 0.748 nan 8.270 nan 0.000 0.459 95 Y N 3.773 124.029 120.300 -0.074 0.000 2.313 95 Y HA 0.181 4.737 4.550 0.010 0.000 0.332 95 Y C -1.174 174.745 175.900 0.033 0.000 1.071 95 Y CA -0.602 57.468 58.100 -0.050 0.000 1.169 95 Y CB 0.691 39.108 38.460 -0.071 0.000 1.192 95 Y HN 0.516 nan 8.280 nan 0.000 0.487 96 Y N 7.113 127.350 120.300 -0.105 0.000 2.504 96 Y HA 0.314 4.869 4.550 0.007 0.000 0.351 96 Y C 0.263 176.184 175.900 0.033 0.000 0.988 96 Y CA -0.962 57.135 58.100 -0.006 0.000 1.239 96 Y CB 0.032 38.423 38.460 -0.114 0.000 1.128 96 Y HN 0.563 nan 8.280 nan 0.000 0.525 97 R N 5.195 125.812 120.500 0.196 0.000 2.504 97 R HA -0.191 4.154 4.340 0.008 0.000 0.302 97 R C -0.532 175.715 176.300 -0.088 0.000 0.893 97 R CA 0.671 56.668 56.100 -0.172 0.000 1.138 97 R CB -0.408 29.544 30.300 -0.580 0.000 0.880 97 R HN 0.772 nan 8.270 nan 0.000 0.415 98 Y N -1.383 119.040 120.300 0.204 0.000 4.538 98 Y HA -0.362 4.193 4.550 0.008 0.000 0.225 98 Y C 1.217 177.126 175.900 0.014 0.000 1.074 98 Y CA 1.361 59.514 58.100 0.088 0.000 1.942 98 Y CB -1.939 36.534 38.460 0.021 0.000 1.618 98 Y HN 0.801 nan 8.280 nan 0.000 0.642 99 E N -0.861 119.387 120.200 0.081 0.000 2.870 99 E HA 0.165 4.520 4.350 0.008 0.000 0.185 99 E C 0.154 176.635 176.600 -0.199 0.000 1.084 99 E CA 0.005 56.342 56.400 -0.105 0.000 1.246 99 E CB 0.139 29.657 29.700 -0.305 0.000 1.382 99 E HN -0.018 nan 8.360 nan 0.000 0.492 100 F N 2.218 121.979 119.950 -0.314 0.000 2.060 100 F HA -0.143 4.388 4.527 0.007 0.000 0.284 100 F C 1.144 176.806 175.800 -0.230 0.000 1.129 100 F CA 0.634 58.372 58.000 -0.438 0.000 0.715 100 F CB -1.116 37.443 39.000 -0.735 0.000 0.733 100 F HN 0.152 nan 8.300 nan 0.000 0.487 101 A N 0.713 123.480 122.820 -0.088 0.000 1.968 101 A HA 0.132 4.457 4.320 0.008 0.000 0.217 101 A C 1.067 178.675 177.584 0.040 0.000 1.169 101 A CA 0.955 53.007 52.037 0.025 0.000 0.638 101 A CB 0.042 19.074 19.000 0.054 0.000 0.812 101 A HN 0.447 nan 8.150 nan 0.000 0.446 102 S N -2.206 113.447 115.700 -0.080 0.000 2.536 102 S HA 0.541 5.016 4.470 0.008 0.000 0.271 102 S C -1.300 173.261 174.600 -0.066 0.000 1.134 102 S CA -0.755 57.446 58.200 0.002 0.000 0.897 102 S CB 0.936 64.052 63.200 -0.140 0.000 1.094 102 S HN 0.452 nan 8.310 nan 0.000 0.473 103 W N 0.917 122.181 121.300 -0.060 0.000 3.330 103 W HA 0.840 5.510 4.660 0.017 0.000 0.364 103 W C 0.667 177.190 176.519 0.007 0.000 1.369 103 W CA -0.514 56.798 57.345 -0.056 0.000 1.094 103 W CB 0.162 29.522 29.460 -0.166 0.000 1.857 103 W HN 0.860 nan 8.180 nan 0.000 0.646 104 G N -0.938 108.098 108.800 0.395 0.000 2.818 104 G HA2 0.358 4.323 3.960 0.008 0.000 0.286 104 G HA3 0.358 4.323 3.960 0.008 0.000 0.286 104 G C -0.001 175.098 174.900 0.331 0.000 1.364 104 G CA -0.498 44.771 45.100 0.282 0.000 0.938 104 G HN 0.485 nan 8.290 nan 0.000 0.490 105 Q N -0.891 119.033 119.800 0.206 0.000 2.167 105 Q HA 0.305 4.650 4.340 0.008 0.000 0.202 105 Q C 1.056 177.153 176.000 0.161 0.000 0.970 105 Q CA 0.925 56.827 55.803 0.165 0.000 0.855 105 Q CB -0.117 28.674 28.738 0.088 0.000 0.911 105 Q HN 1.888 nan 8.270 nan 0.000 0.438 106 G N 0.240 109.112 108.800 0.121 0.000 2.907 106 G HA2 -0.143 3.822 3.960 0.008 0.000 0.686 106 G HA3 -0.143 3.822 3.960 0.008 0.000 0.686 106 G C -0.900 173.977 174.900 -0.038 0.000 1.115 106 G CA -0.158 44.887 45.100 -0.093 0.000 0.760 106 G HN 0.247 nan 8.290 nan 0.000 0.620 107 T N 1.893 116.453 114.554 0.010 0.000 2.815 107 T HA 0.553 4.908 4.350 0.008 0.000 0.289 107 T C 0.033 174.766 174.700 0.055 0.000 1.000 107 T CA -0.521 61.603 62.100 0.040 0.000 0.958 107 T CB 0.915 69.832 68.868 0.083 0.000 0.944 107 T HN 1.470 nan 8.240 nan 0.000 0.442 108 L N 7.611 128.840 121.223 0.010 0.000 2.349 108 L HA 0.740 5.085 4.340 0.008 0.000 0.275 108 L C -0.455 176.441 176.870 0.044 0.000 1.115 108 L CA -0.134 54.720 54.840 0.023 0.000 0.820 108 L CB 0.923 42.962 42.059 -0.035 0.000 1.135 108 L HN 0.501 nan 8.230 nan 0.000 0.445 109 V N 1.662 121.643 119.914 0.111 0.000 2.656 109 V HA 0.767 4.892 4.120 0.008 0.000 0.307 109 V C -0.383 175.757 176.094 0.077 0.000 1.051 109 V CA -0.215 62.129 62.300 0.072 0.000 0.893 109 V CB 1.737 33.594 31.823 0.057 0.000 0.999 109 V HN 0.832 nan 8.190 nan 0.000 0.426 110 T N 4.538 119.111 114.554 0.032 0.000 2.815 110 T HA 0.542 4.897 4.350 0.008 0.000 0.289 110 T C -0.377 174.372 174.700 0.083 0.000 1.000 110 T CA -0.353 61.778 62.100 0.051 0.000 0.958 110 T CB 1.330 70.184 68.868 -0.023 0.000 0.944 110 T HN 0.736 nan 8.240 nan 0.000 0.442 111 V N 3.548 123.525 119.914 0.106 0.000 2.334 111 V HA 0.699 4.824 4.120 0.008 0.000 0.267 111 V C 0.230 176.402 176.094 0.129 0.000 1.040 111 V CA -0.206 62.152 62.300 0.096 0.000 0.866 111 V CB 0.700 32.573 31.823 0.084 0.000 1.019 111 V HN 0.935 nan 8.190 nan 0.000 0.468 112 S N 3.413 119.202 115.700 0.148 0.000 2.552 112 S HA 0.654 5.129 4.470 0.008 0.000 0.272 112 S C 0.521 175.192 174.600 0.118 0.000 1.150 112 S CA 0.221 58.518 58.200 0.161 0.000 0.849 112 S CB 1.990 65.371 63.200 0.303 0.000 1.113 112 S HN 0.854 nan 8.310 nan 0.000 0.458 113 A N 1.918 124.770 122.820 0.054 0.000 2.238 113 A HA 0.662 4.987 4.320 0.008 0.000 0.208 113 A C 1.130 178.705 177.584 -0.016 0.000 1.177 113 A CA 0.739 52.788 52.037 0.020 0.000 0.804 113 A CB -0.835 18.164 19.000 -0.002 0.000 0.823 113 A HN 1.314 nan 8.150 nan 0.000 0.482 114 A N 0.319 123.099 122.820 -0.066 0.000 2.386 114 A HA 0.465 4.790 4.320 0.008 0.000 0.246 114 A C 0.337 177.888 177.584 -0.056 0.000 1.089 114 A CA 0.021 51.915 52.037 -0.239 0.000 0.790 114 A CB 0.187 18.688 19.000 -0.832 0.000 1.042 114 A HN 0.464 nan 8.150 nan 0.000 0.497 115 K N 0.130 120.492 120.400 -0.063 0.000 2.166 115 K HA 0.449 4.774 4.320 0.008 0.000 0.245 115 K C -0.474 176.253 176.600 0.211 0.000 0.967 115 K CA -0.487 55.847 56.287 0.079 0.000 0.863 115 K CB 1.435 33.957 32.500 0.036 0.000 1.107 115 K HN 0.667 nan 8.250 nan 0.000 0.436 116 T N 1.905 116.605 114.554 0.243 0.000 2.888 116 T HA 0.091 4.446 4.350 0.008 0.000 0.301 116 T C -0.216 174.635 174.700 0.251 0.000 1.001 116 T CA 0.224 62.505 62.100 0.302 0.000 1.147 116 T CB 0.338 69.322 68.868 0.194 0.000 0.931 116 T HN 0.413 nan 8.240 nan 0.000 0.541 117 T N 2.605 117.352 114.554 0.322 0.000 2.881 117 T HA 0.615 4.970 4.350 0.008 0.000 0.290 117 T C -0.028 174.805 174.700 0.221 0.000 1.000 117 T CA -0.669 61.563 62.100 0.220 0.000 0.978 117 T CB 1.513 70.484 68.868 0.172 0.000 0.997 117 T HN 0.743 nan 8.240 nan 0.000 0.443 118 A N 5.053 127.963 122.820 0.151 0.000 2.388 118 A HA 0.700 5.025 4.320 0.008 0.000 0.257 118 A C -2.143 175.448 177.584 0.012 0.000 1.095 118 A CA -1.311 50.787 52.037 0.102 0.000 0.791 118 A CB -0.136 18.916 19.000 0.087 0.000 1.029 118 A HN 0.549 nan 8.150 nan 0.000 0.489 119 P HA 0.261 nan 4.420 nan 0.000 0.276 119 P C -0.657 176.575 177.300 -0.114 0.000 1.252 119 P CA -0.288 62.772 63.100 -0.068 0.000 0.802 119 P CB 1.078 32.661 31.700 -0.195 0.000 1.035 120 S N 0.225 115.822 115.700 -0.171 0.000 2.456 120 S HA 0.362 4.837 4.470 0.008 0.000 0.316 120 S C -0.109 174.123 174.600 -0.614 0.000 1.089 120 S CA -0.626 57.340 58.200 -0.390 0.000 1.101 120 S CB 0.767 63.723 63.200 -0.406 0.000 0.995 120 S HN 0.184 nan 8.310 nan 0.000 0.468 121 V N 4.715 124.303 119.914 -0.543 0.000 2.370 121 V HA 0.443 4.568 4.120 0.008 0.000 0.279 121 V C -1.217 174.626 176.094 -0.418 0.000 1.029 121 V CA -0.564 61.492 62.300 -0.407 0.000 0.870 121 V CB 0.264 31.957 31.823 -0.217 0.000 0.984 121 V HN 0.758 nan 8.190 nan 0.000 0.451 122 Y N 5.096 125.402 120.300 0.011 0.000 2.409 122 Y HA 0.578 5.132 4.550 0.007 0.000 0.343 122 Y C -2.407 173.512 175.900 0.033 0.000 0.973 122 Y CA -3.324 54.790 58.100 0.023 0.000 1.064 122 Y CB 1.712 40.188 38.460 0.027 0.000 1.207 122 Y HN 0.451 nan 8.280 nan 0.000 0.452 123 P HA 0.330 nan 4.420 nan 0.000 0.279 123 P C -1.012 176.367 177.300 0.131 0.000 1.239 123 P CA -0.176 63.015 63.100 0.153 0.000 0.789 123 P CB 0.811 32.596 31.700 0.143 0.000 0.933 124 L N 2.235 123.522 121.223 0.105 0.000 2.404 124 L HA 0.783 5.128 4.340 0.008 0.000 0.272 124 L C -0.217 176.631 176.870 -0.037 0.000 0.980 124 L CA -0.526 54.346 54.840 0.054 0.000 0.836 124 L CB 1.701 43.805 42.059 0.075 0.000 1.238 124 L HN 0.409 nan 8.230 nan 0.000 0.408 125 A N 4.517 127.308 122.820 -0.048 0.000 2.556 125 A HA 0.963 5.288 4.320 0.008 0.000 0.294 125 A C -2.722 174.840 177.584 -0.036 0.000 1.091 125 A CA -1.068 50.881 52.037 -0.146 0.000 0.704 125 A CB 1.576 20.514 19.000 -0.104 0.000 1.300 125 A HN 0.466 nan 8.150 nan 0.000 0.406 126 P HA 0.384 nan 4.420 nan 0.000 0.271 126 P C 0.144 177.498 177.300 0.090 0.000 1.218 126 P CA -0.124 62.998 63.100 0.037 0.000 0.780 126 P CB 0.599 32.328 31.700 0.050 0.000 0.901 127 V N -0.383 119.569 119.914 0.063 0.000 2.814 127 V HA -0.080 4.045 4.120 0.008 0.000 0.307 127 V C 1.158 177.302 176.094 0.083 0.000 1.089 127 V CA -0.531 61.807 62.300 0.064 0.000 1.212 127 V CB -1.409 30.438 31.823 0.040 0.000 0.912 127 V HN 0.951 nan 8.190 nan 0.000 0.497 128 C N 2.493 121.842 119.300 0.081 0.000 4.238 128 C HA -0.165 4.300 4.460 0.008 0.000 0.287 128 C C 1.854 176.904 174.990 0.100 0.000 1.546 128 C CA 1.285 60.346 59.018 0.073 0.000 1.989 128 C CB -2.385 25.383 27.740 0.048 0.000 1.527 128 C HN 2.702 nan 8.230 nan 0.000 0.764 129 G N -0.081 108.828 108.800 0.182 0.000 2.160 129 G HA2 -0.220 3.745 3.960 0.008 0.000 0.251 129 G HA3 -0.220 3.745 3.960 0.008 0.000 0.251 129 G C -0.151 174.883 174.900 0.224 0.000 1.008 129 G CA 0.511 45.788 45.100 0.295 0.000 0.724 129 G HN 0.686 nan 8.290 nan 0.000 0.514 134 T N 1.998 116.581 114.554 0.048 0.000 3.514 134 T HA 0.611 4.966 4.350 0.008 0.000 0.259 134 T C 0.929 175.644 174.700 0.025 0.000 1.466 134 T CA 0.138 62.256 62.100 0.030 0.000 1.562 134 T CB 0.154 69.034 68.868 0.020 0.000 0.924 134 T HN 1.365 nan 8.240 nan 0.000 0.678 135 G N 2.606 111.421 108.800 0.026 0.000 2.509 135 G HA2 -0.316 3.649 3.960 0.008 0.000 0.259 135 G HA3 -0.316 3.649 3.960 0.008 0.000 0.259 135 G C 1.009 175.924 174.900 0.025 0.000 1.169 135 G CA 0.018 45.130 45.100 0.021 0.000 0.953 135 G HN 0.966 nan 8.290 nan 0.000 0.563 136 S N 0.142 115.854 115.700 0.020 0.000 2.720 136 S HA 0.503 4.978 4.470 0.008 0.000 0.222 136 S C 0.708 175.323 174.600 0.025 0.000 0.958 136 S CA 1.168 59.381 58.200 0.021 0.000 0.943 136 S CB -0.515 62.694 63.200 0.015 0.000 0.779 136 S HN 2.090 nan 8.310 nan 0.000 0.526 137 S N -0.532 115.185 115.700 0.028 0.000 2.638 137 S HA 0.796 5.271 4.470 0.008 0.000 0.274 137 S C -1.147 173.475 174.600 0.038 0.000 1.157 137 S CA -0.861 57.355 58.200 0.028 0.000 0.826 137 S CB 1.775 64.982 63.200 0.011 0.000 1.139 137 S HN 0.146 nan 8.310 nan 0.000 0.474 138 V N 1.057 120.989 119.914 0.029 0.000 2.733 138 V HA 0.591 4.716 4.120 0.008 0.000 0.306 138 V C -0.751 175.296 176.094 -0.079 0.000 1.084 138 V CA -0.487 61.824 62.300 0.019 0.000 0.905 138 V CB 2.125 34.029 31.823 0.136 0.000 1.010 138 V HN 1.048 nan 8.190 nan 0.000 0.424 139 T N 6.366 120.853 114.554 -0.113 0.000 2.758 139 T HA 0.705 5.060 4.350 0.008 0.000 0.285 139 T C -0.274 174.278 174.700 -0.246 0.000 0.981 139 T CA -0.229 61.779 62.100 -0.155 0.000 0.965 139 T CB 0.730 69.547 68.868 -0.085 0.000 0.927 139 T HN 0.352 nan 8.240 nan 0.000 0.448 140 L N 1.933 122.949 121.223 -0.345 0.000 2.331 140 L HA 0.938 5.283 4.340 0.008 0.000 0.268 140 L C 0.810 177.568 176.870 -0.187 0.000 1.015 140 L CA -0.905 53.702 54.840 -0.389 0.000 0.807 140 L CB 1.738 43.438 42.059 -0.599 0.000 1.293 140 L HN 0.773 nan 8.230 nan 0.000 0.451 141 G N -1.064 107.745 108.800 0.016 0.000 2.788 141 G HA2 0.582 4.547 3.960 0.008 0.000 0.293 141 G HA3 0.582 4.547 3.960 0.008 0.000 0.293 141 G C -2.209 172.946 174.900 0.425 0.000 1.392 141 G CA -0.375 44.882 45.100 0.262 0.000 0.810 141 G HN 0.656 nan 8.290 nan 0.000 0.508 142 c N -0.350 118.454 118.600 0.341 0.000 2.931 142 c HA 0.661 5.236 4.570 0.008 0.000 0.370 142 c C -1.583 172.586 174.090 0.132 0.000 1.071 142 c CA -0.668 55.765 56.329 0.173 0.000 1.266 142 c CB 0.453 42.934 42.510 -0.048 0.000 1.691 142 c HN 0.902 nan 8.230 nan 0.000 0.511 143 L N 7.034 128.331 121.223 0.124 0.000 2.325 143 L HA 0.802 5.147 4.340 0.008 0.000 0.281 143 L C -0.276 176.633 176.870 0.064 0.000 1.004 143 L CA -0.124 54.797 54.840 0.136 0.000 0.823 143 L CB 1.723 43.908 42.059 0.210 0.000 1.236 143 L HN 0.685 nan 8.230 nan 0.000 0.415 144 V N 2.626 122.575 119.914 0.058 0.000 2.311 144 V HA 0.591 4.716 4.120 0.008 0.000 0.275 144 V C -0.313 175.866 176.094 0.142 0.000 1.022 144 V CA -0.570 61.739 62.300 0.015 0.000 0.830 144 V CB 0.944 32.743 31.823 -0.039 0.000 1.012 144 V HN 0.848 nan 8.190 nan 0.000 0.452 145 K N 4.016 124.466 120.400 0.082 0.000 2.207 145 K HA 0.681 5.006 4.320 0.008 0.000 0.255 145 K C 0.616 177.286 176.600 0.117 0.000 0.941 145 K CA -0.136 56.229 56.287 0.131 0.000 0.825 145 K CB 1.572 34.182 32.500 0.184 0.000 1.119 145 K HN 1.621 nan 8.250 nan 0.000 0.430 146 G N 3.694 112.541 108.800 0.079 0.000 2.374 146 G HA2 -0.261 3.704 3.960 0.008 0.000 0.289 146 G HA3 -0.261 3.704 3.960 0.008 0.000 0.289 146 G C -0.915 174.048 174.900 0.106 0.000 1.004 146 G CA 0.931 46.060 45.100 0.047 0.000 1.292 146 G HN 0.614 nan 8.290 nan 0.000 0.502 147 Y N -1.123 119.214 120.300 0.062 0.000 2.576 147 Y HA 0.882 5.436 4.550 0.007 0.000 0.346 147 Y C -0.768 175.304 175.900 0.288 0.000 1.018 147 Y CA -3.267 54.828 58.100 -0.008 0.000 1.050 147 Y CB 1.598 39.838 38.460 -0.367 0.000 1.280 147 Y HN 0.505 nan 8.280 nan 0.000 0.474 148 F N 3.673 123.810 119.950 0.312 0.000 2.639 148 F HA 0.600 5.132 4.527 0.009 0.000 0.320 148 F C -2.932 173.129 175.800 0.436 0.000 1.128 148 F CA -1.993 56.232 58.000 0.375 0.000 1.037 148 F CB 2.350 41.480 39.000 0.215 0.000 1.288 148 F HN 0.451 nan 8.300 nan 0.000 0.463 149 P HA 0.172 nan 4.420 nan 0.000 0.293 149 P C 0.037 177.256 177.300 -0.135 0.000 1.304 149 P CA 0.058 62.791 63.100 -0.612 0.000 0.767 149 P CB 1.086 32.433 31.700 -0.588 0.000 1.247 150 E N 0.362 120.257 120.200 -0.509 0.000 2.065 150 E HA -0.132 4.223 4.350 0.008 0.000 0.201 150 E C -1.248 175.304 176.600 -0.081 0.000 1.016 150 E CA 1.544 57.631 56.400 -0.521 0.000 0.818 150 E CB -2.492 26.832 29.700 -0.627 0.000 0.749 150 E HN 0.362 nan 8.360 nan 0.000 0.453 151 P HA -0.057 nan 4.420 nan 0.000 0.250 151 P C -1.216 176.060 177.300 -0.040 0.000 1.161 151 P CA 0.481 63.536 63.100 -0.075 0.000 0.863 151 P CB 0.588 32.226 31.700 -0.104 0.000 0.827 152 V N 4.006 123.857 119.914 -0.104 0.000 2.971 152 V HA 0.579 4.704 4.120 0.008 0.000 0.309 152 V C -0.790 175.212 176.094 -0.154 0.000 1.130 152 V CA -0.283 61.903 62.300 -0.190 0.000 0.964 152 V CB 2.911 34.391 31.823 -0.571 0.000 1.029 152 V HN 0.299 nan 8.190 nan 0.000 0.427 153 T N 6.977 121.442 114.554 -0.148 0.000 2.824 153 T HA 0.664 5.019 4.350 0.008 0.000 0.282 153 T C -0.682 173.927 174.700 -0.152 0.000 0.993 153 T CA -0.226 61.800 62.100 -0.123 0.000 0.967 153 T CB 1.372 70.182 68.868 -0.096 0.000 0.960 153 T HN 0.741 nan 8.240 nan 0.000 0.441 163 S N -0.593 115.135 115.700 0.047 0.000 3.358 163 S HA -0.171 4.304 4.470 0.008 0.000 0.309 163 S C 1.319 175.937 174.600 0.030 0.000 1.247 163 S CA 1.963 60.176 58.200 0.022 0.000 0.961 163 S CB -1.267 61.944 63.200 0.019 0.000 1.074 163 S HN 1.182 nan 8.310 nan 0.000 0.625 164 G N -1.140 107.694 108.800 0.056 0.000 2.231 164 G HA2 -0.265 3.700 3.960 0.008 0.000 0.206 164 G HA3 -0.265 3.700 3.960 0.008 0.000 0.206 164 G C 0.811 175.748 174.900 0.063 0.000 0.996 164 G CA 0.611 45.744 45.100 0.054 0.000 0.645 164 G HN 0.733 nan 8.290 nan 0.000 0.498 165 S N 0.005 115.747 115.700 0.070 0.000 2.353 165 S HA 0.090 4.565 4.470 0.008 0.000 0.222 165 S C 1.031 175.669 174.600 0.064 0.000 1.035 165 S CA 0.725 58.961 58.200 0.060 0.000 1.025 165 S CB -0.068 63.169 63.200 0.063 0.000 0.902 165 S HN 0.316 nan 8.310 nan 0.000 0.440 166 L N 2.782 124.066 121.223 0.101 0.000 2.325 166 L HA 0.251 4.596 4.340 0.008 0.000 0.284 166 L C 0.987 177.913 176.870 0.093 0.000 1.089 166 L CA 0.402 55.288 54.840 0.077 0.000 0.836 166 L CB 0.472 42.580 42.059 0.082 0.000 1.184 166 L HN 0.380 nan 8.230 nan 0.000 0.444 167 S N -0.575 115.144 115.700 0.032 0.000 2.692 167 S HA 0.025 4.500 4.470 0.008 0.000 0.269 167 S C 1.487 176.070 174.600 -0.028 0.000 1.080 167 S CA 0.117 58.332 58.200 0.024 0.000 1.058 167 S CB 0.422 63.634 63.200 0.020 0.000 0.982 167 S HN 0.422 nan 8.310 nan 0.000 0.534 168 S N 2.415 118.091 115.700 -0.041 0.000 2.462 168 S HA 0.199 4.674 4.470 0.008 0.000 0.219 168 S C 1.358 175.897 174.600 -0.101 0.000 1.048 168 S CA 1.305 59.468 58.200 -0.061 0.000 1.119 168 S CB -1.240 61.932 63.200 -0.047 0.000 1.100 168 S HN 0.868 nan 8.310 nan 0.000 0.411 172 H N -0.159 118.871 119.070 -0.067 0.000 3.059 172 H HA 0.470 5.024 4.556 -0.003 0.000 0.302 172 H C -0.774 174.330 175.328 -0.373 0.000 1.264 172 H CA -0.240 55.641 56.048 -0.278 0.000 1.615 172 H CB 1.561 31.123 29.762 -0.334 0.000 1.795 172 H HN 0.611 nan 8.280 nan 0.000 0.556 173 T N 3.828 118.266 114.554 -0.193 0.000 2.728 173 T HA 0.244 4.599 4.350 0.008 0.000 0.296 173 T C -0.015 174.559 174.700 -0.211 0.000 0.940 173 T CA -0.387 61.661 62.100 -0.088 0.000 1.013 173 T CB -0.007 68.859 68.868 -0.003 0.000 0.912 173 T HN 0.190 nan 8.240 nan 0.000 0.484 174 F N 5.116 125.137 119.950 0.118 0.000 2.384 174 F HA 0.346 4.880 4.527 0.010 0.000 0.338 174 F C -1.372 174.482 175.800 0.089 0.000 1.103 174 F CA -2.505 55.555 58.000 0.099 0.000 1.157 174 F CB 0.290 39.345 39.000 0.091 0.000 1.167 174 F HN 0.342 nan 8.300 nan 0.000 0.529 175 P HA 0.090 nan 4.420 nan 0.000 0.266 175 P C -0.796 176.618 177.300 0.191 0.000 1.195 175 P CA -0.267 62.932 63.100 0.166 0.000 0.768 175 P CB 0.639 32.418 31.700 0.132 0.000 0.838 176 A N 3.378 126.306 122.820 0.181 0.000 2.477 176 A HA 0.300 4.625 4.320 0.008 0.000 0.246 176 A C 0.127 177.846 177.584 0.226 0.000 1.078 176 A CA -0.200 51.971 52.037 0.224 0.000 0.770 176 A CB -0.106 19.036 19.000 0.237 0.000 1.011 176 A HN 0.393 nan 8.150 nan 0.000 0.494 177 V N 4.226 124.249 119.914 0.181 0.000 2.357 177 V HA 0.315 4.440 4.120 0.008 0.000 0.284 177 V C -0.049 176.057 176.094 0.020 0.000 1.018 177 V CA -0.555 61.808 62.300 0.105 0.000 0.841 177 V CB 0.971 32.828 31.823 0.057 0.000 0.991 177 V HN 0.837 nan 8.190 nan 0.000 0.437 178 L N 5.624 126.808 121.223 -0.065 0.000 2.371 178 L HA 0.680 5.025 4.340 0.008 0.000 0.272 178 L C -0.164 176.578 176.870 -0.214 0.000 1.124 178 L CA 0.577 55.200 54.840 -0.360 0.000 0.816 178 L CB 1.255 43.047 42.059 -0.444 0.000 1.129 178 L HN 0.945 nan 8.230 nan 0.000 0.448 179 Q N 2.867 122.520 119.800 -0.244 0.000 2.507 179 Q HA 0.629 4.974 4.340 0.008 0.000 0.242 179 Q C -0.620 175.285 176.000 -0.157 0.000 0.911 179 Q CA -0.315 55.397 55.803 -0.152 0.000 1.019 179 Q CB 0.799 29.479 28.738 -0.097 0.000 1.523 179 Q HN 0.770 nan 8.270 nan 0.000 0.459 184 L N 0.440 121.501 121.223 -0.270 0.000 2.445 184 L HA 0.496 4.841 4.340 0.008 0.000 0.262 184 L C -1.106 175.553 176.870 -0.351 0.000 0.974 184 L CA -0.917 53.817 54.840 -0.177 0.000 0.822 184 L CB 2.034 44.028 42.059 -0.108 0.000 1.339 184 L HN -0.149 nan 8.230 nan 0.000 0.409 185 Y N 0.219 120.308 120.300 -0.352 0.000 2.419 185 Y HA 0.608 5.162 4.550 0.007 0.000 0.328 185 Y C 0.266 175.858 175.900 -0.513 0.000 1.162 185 Y CA -0.396 57.352 58.100 -0.585 0.000 1.174 185 Y CB 2.260 40.025 38.460 -1.159 0.000 1.228 185 Y HN 0.354 nan 8.280 nan 0.000 0.473 186 T N 4.276 118.800 114.554 -0.050 0.000 2.886 186 T HA 0.631 4.986 4.350 0.008 0.000 0.292 186 T C -1.474 173.340 174.700 0.191 0.000 1.012 186 T CA -0.684 61.469 62.100 0.089 0.000 0.982 186 T CB 1.220 70.123 68.868 0.058 0.000 1.018 186 T HN 0.582 nan 8.240 nan 0.000 0.451 187 L N 2.197 123.577 121.223 0.262 0.000 2.415 187 L HA 0.903 5.248 4.340 0.008 0.000 0.256 187 L C -1.193 175.800 176.870 0.205 0.000 1.010 187 L CA -0.459 54.532 54.840 0.251 0.000 0.826 187 L CB 2.119 44.354 42.059 0.293 0.000 1.405 187 L HN 0.843 nan 8.230 nan 0.000 0.410 188 S N 1.156 117.006 115.700 0.250 0.000 2.579 188 S HA 0.788 5.263 4.470 0.008 0.000 0.272 188 S C -1.129 173.730 174.600 0.431 0.000 1.141 188 S CA -0.666 57.693 58.200 0.266 0.000 0.843 188 S CB 1.747 65.056 63.200 0.183 0.000 1.122 188 S HN 0.751 nan 8.310 nan 0.000 0.468 189 S N 0.612 116.556 115.700 0.406 0.000 2.540 189 S HA 0.808 5.283 4.470 0.008 0.000 0.275 189 S C -0.835 174.113 174.600 0.580 0.000 1.123 189 S CA -0.276 58.213 58.200 0.483 0.000 0.907 189 S CB 1.470 64.904 63.200 0.391 0.000 1.081 189 S HN 1.513 nan 8.310 nan 0.000 0.476 190 S N 2.296 118.280 115.700 0.473 0.000 2.607 190 S HA 0.881 5.356 4.470 0.008 0.000 0.303 190 S C -1.006 173.594 174.600 0.000 0.000 1.086 190 S CA -0.707 57.647 58.200 0.256 0.000 0.995 190 S CB 1.647 65.004 63.200 0.261 0.000 1.084 190 S HN 1.033 nan 8.310 nan 0.000 0.507 191 V N 1.679 121.398 119.914 -0.325 0.000 2.668 191 V HA 0.626 4.751 4.120 0.008 0.000 0.304 191 V C -1.126 174.767 176.094 -0.334 0.000 1.071 191 V CA -0.194 61.792 62.300 -0.524 0.000 0.894 191 V CB 2.211 33.274 31.823 -1.267 0.000 1.008 191 V HN 1.139 nan 8.190 nan 0.000 0.425 192 T N 6.472 120.912 114.554 -0.190 0.000 2.756 192 T HA 0.640 4.995 4.350 0.008 0.000 0.290 192 T C -0.398 174.237 174.700 -0.108 0.000 0.985 192 T CA -0.305 61.724 62.100 -0.119 0.000 0.955 192 T CB 1.106 69.952 68.868 -0.038 0.000 0.930 192 T HN 1.017 nan 8.240 nan 0.000 0.451 193 V N 0.808 120.666 119.914 -0.092 0.000 3.001 193 V HA 0.857 4.982 4.120 0.008 0.000 0.314 193 V C 0.429 176.528 176.094 0.009 0.000 1.099 193 V CA -1.274 61.001 62.300 -0.042 0.000 0.989 193 V CB 1.416 33.219 31.823 -0.033 0.000 1.040 193 V HN 0.868 nan 8.190 nan 0.000 0.434 194 T N 0.278 114.845 114.554 0.021 0.000 2.900 194 T HA 0.160 4.515 4.350 0.008 0.000 0.307 194 T C 1.256 175.995 174.700 0.064 0.000 1.065 194 T CA 0.505 62.625 62.100 0.034 0.000 1.105 194 T CB 0.786 69.668 68.868 0.024 0.000 0.979 194 T HN 0.946 nan 8.240 nan 0.000 0.544 195 S N 1.893 117.631 115.700 0.063 0.000 2.402 195 S HA -0.100 4.375 4.470 0.008 0.000 0.233 195 S C 1.451 176.086 174.600 0.059 0.000 1.030 195 S CA 1.172 59.419 58.200 0.078 0.000 1.003 195 S CB -0.642 62.590 63.200 0.053 0.000 0.813 195 S HN 0.992 nan 8.310 nan 0.000 0.477 199 W N 4.799 126.091 121.300 -0.013 0.000 2.329 199 W HA 0.124 4.791 4.660 0.011 0.000 0.324 199 W C -2.152 174.370 176.519 0.006 0.000 1.222 199 W CA 1.650 58.992 57.345 -0.005 0.000 1.270 199 W CB -1.601 27.850 29.460 -0.015 0.000 1.167 199 W HN 0.182 nan 8.180 nan 0.000 0.467 203 Q N 2.938 122.726 119.800 -0.019 0.000 2.333 203 Q HA 0.659 5.004 4.340 0.008 0.000 0.268 203 Q C -0.654 175.397 176.000 0.086 0.000 1.007 203 Q CA -0.499 55.319 55.803 0.025 0.000 0.810 203 Q CB 1.464 30.227 28.738 0.042 0.000 1.264 203 Q HN 0.418 nan 8.270 nan 0.000 0.452 204 S N 3.721 119.477 115.700 0.093 0.000 2.558 204 S HA 0.270 4.745 4.470 0.008 0.000 0.288 204 S C 0.448 175.195 174.600 0.245 0.000 1.318 204 S CA -0.410 57.911 58.200 0.201 0.000 1.056 204 S CB 0.282 63.575 63.200 0.155 0.000 0.853 204 S HN 0.579 nan 8.310 nan 0.000 0.505 205 I N 2.646 123.423 120.570 0.345 0.000 2.392 205 I HA 0.432 4.607 4.170 0.008 0.000 0.295 205 I C 0.747 177.044 176.117 0.300 0.000 0.985 205 I CA -0.250 61.219 61.300 0.281 0.000 1.221 205 I CB 1.117 39.240 38.000 0.204 0.000 1.366 205 I HN 0.746 nan 8.210 nan 0.000 0.467 209 N N 3.533 122.045 118.700 -0.313 0.000 2.426 209 N HA 0.645 5.390 4.740 0.008 0.000 0.257 209 N C -0.719 174.653 175.510 -0.231 0.000 1.002 209 N CA -0.384 52.545 53.050 -0.201 0.000 0.942 209 N CB 1.676 40.082 38.487 -0.135 0.000 1.112 209 N HN 0.478 nan 8.380 nan 0.000 0.499 210 V N 0.868 120.670 119.914 -0.187 0.000 2.604 210 V HA 0.865 4.990 4.120 0.008 0.000 0.305 210 V C -0.489 175.523 176.094 -0.136 0.000 1.043 210 V CA -0.913 61.276 62.300 -0.185 0.000 0.888 210 V CB 1.590 33.292 31.823 -0.202 0.000 0.995 210 V HN 0.746 nan 8.190 nan 0.000 0.429 211 A N 2.661 125.404 122.820 -0.128 0.000 2.375 211 A HA 0.632 4.957 4.320 0.008 0.000 0.295 211 A C -0.891 176.655 177.584 -0.062 0.000 1.066 211 A CA -0.466 51.519 52.037 -0.086 0.000 0.722 211 A CB 0.849 19.800 19.000 -0.081 0.000 1.206 211 A HN 0.984 nan 8.150 nan 0.000 0.435 212 H N 4.908 123.880 119.070 -0.164 0.000 2.683 212 H HA 0.271 4.832 4.556 0.008 0.000 0.270 212 H C -2.163 173.101 175.328 -0.106 0.000 1.201 212 H CA -2.004 53.940 56.048 -0.174 0.000 1.277 212 H CB 1.391 31.044 29.762 -0.181 0.000 1.400 212 H HN 0.369 nan 8.280 nan 0.000 0.504 213 P HA -0.217 nan 4.420 nan 0.000 0.216 213 P C 1.458 178.582 177.300 -0.294 0.000 1.157 213 P CA 2.123 65.087 63.100 -0.227 0.000 0.880 213 P CB 0.160 31.752 31.700 -0.181 0.000 0.791 214 A N -0.383 122.141 122.820 -0.494 0.000 2.042 214 A HA -0.206 4.119 4.320 0.008 0.000 0.222 214 A C 1.897 179.345 177.584 -0.226 0.000 1.167 214 A CA 2.427 54.239 52.037 -0.375 0.000 0.649 214 A CB -1.322 17.417 19.000 -0.435 0.000 0.809 214 A HN 0.390 nan 8.150 nan 0.000 0.457 215 S N -2.932 112.635 115.700 -0.221 0.000 2.754 215 S HA 0.391 4.866 4.470 0.008 0.000 0.247 215 S C 0.466 175.055 174.600 -0.018 0.000 1.031 215 S CA 0.596 58.782 58.200 -0.024 0.000 1.014 215 S CB -0.026 63.254 63.200 0.133 0.000 0.918 215 S HN 0.694 nan 8.310 nan 0.000 0.519 216 S N 1.118 116.781 115.700 -0.061 0.000 3.473 216 S HA -0.155 4.320 4.470 0.008 0.000 0.339 216 S C 0.352 174.940 174.600 -0.021 0.000 1.148 216 S CA 1.214 59.389 58.200 -0.042 0.000 0.969 216 S CB -2.202 60.980 63.200 -0.029 0.000 0.936 216 S HN 0.811 nan 8.310 nan 0.000 0.530 217 T N 2.491 117.044 114.554 -0.002 0.000 2.869 217 T HA 0.481 4.836 4.350 0.008 0.000 0.295 217 T C 0.067 174.757 174.700 -0.016 0.000 0.987 217 T CA -0.212 61.895 62.100 0.011 0.000 1.109 217 T CB 1.122 70.025 68.868 0.059 0.000 0.932 217 T HN 0.131 nan 8.240 nan 0.000 0.518 218 K N 2.820 123.202 120.400 -0.030 0.000 2.651 218 K HA 0.435 4.760 4.320 0.008 0.000 0.259 218 K C -2.153 174.419 176.600 -0.048 0.000 1.017 218 K CA -0.506 55.754 56.287 -0.046 0.000 0.897 218 K CB 1.770 34.246 32.500 -0.041 0.000 1.262 218 K HN 0.498 nan 8.250 nan 0.000 0.460 219 V N 3.582 123.457 119.914 -0.065 0.000 2.760 219 V HA 0.522 4.647 4.120 0.008 0.000 0.309 219 V C -1.658 174.391 176.094 -0.074 0.000 1.077 219 V CA -0.620 61.643 62.300 -0.062 0.000 0.910 219 V CB 1.973 33.756 31.823 -0.067 0.000 1.008 219 V HN 0.677 nan 8.190 nan 0.000 0.424 220 D N 5.106 125.475 120.400 -0.051 0.000 2.427 220 D HA 0.377 5.022 4.640 0.008 0.000 0.226 220 D C -0.578 175.708 176.300 -0.024 0.000 1.076 220 D CA -0.323 53.649 54.000 -0.047 0.000 0.849 220 D CB 1.728 42.515 40.800 -0.023 0.000 1.052 220 D HN 0.362 nan 8.370 nan 0.000 0.515 221 K N 2.066 122.445 120.400 -0.035 0.000 2.263 221 K HA 0.224 4.549 4.320 0.008 0.000 0.272 221 K C -0.238 176.396 176.600 0.056 0.000 1.033 221 K CA -0.541 55.750 56.287 0.007 0.000 0.884 221 K CB 0.630 33.126 32.500 -0.008 0.000 1.107 221 K HN 0.048 nan 8.250 nan 0.000 0.460 222 K N 4.418 124.871 120.400 0.088 0.000 2.350 222 K HA 0.204 4.529 4.320 0.008 0.000 0.279 222 K C 0.234 176.945 176.600 0.184 0.000 1.027 222 K CA -0.535 55.836 56.287 0.141 0.000 0.969 222 K CB 0.620 33.197 32.500 0.129 0.000 0.954 222 K HN 0.417 nan 8.250 nan 0.000 0.474 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.278 63.100 0.297 0.000 0.800 227 P CB 0.000 31.697 31.700 -0.005 0.000 0.726