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 2gmw_1_B DATA FIRST_RESID 24 DATA SEQUENCE SVPAIFLDRD GTINVDHGYV HEIDNFEFID GVIDAMRELK KMGFALVVVT DATA SEQUENCE NQSGIARGKF TEAQFETLTE WMDWSLADRD VDLDGIYYCP HHPQGSVEEF DATA SEQUENCE RQVCDCRKPH PGMLLSARDY LHIDMAASYM VGDKLEDMQA AVAANVGTKV DATA SEQUENCE LVRTGKPITP EAENAADWVL NSLADLPQAI KKQQ 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 24 S HA 0.000 nan 4.470 nan 0.000 0.327 24 S C 0.000 174.611 174.600 0.019 0.000 1.055 24 S CA 0.000 58.222 58.200 0.036 0.000 1.107 24 S CB 0.000 63.230 63.200 0.050 0.000 0.593 25 V N 2.959 122.890 119.914 0.028 0.000 2.532 25 V HA 0.781 4.905 4.120 0.007 0.000 0.295 25 V C -2.359 173.740 176.094 0.008 0.000 1.041 25 V CA -2.080 60.217 62.300 -0.005 0.000 0.926 25 V CB 1.510 33.329 31.823 -0.006 0.000 0.992 25 V HN 0.911 nan 8.190 nan 0.000 0.457 26 P HA 0.475 nan 4.420 nan 0.000 0.276 26 P C -1.176 176.225 177.300 0.169 0.000 1.244 26 P CA -0.307 62.838 63.100 0.074 0.000 0.801 26 P CB 1.570 33.270 31.700 0.000 0.000 1.006 27 A N 2.242 125.189 122.820 0.212 0.000 2.469 27 A HA 0.687 5.011 4.320 0.007 0.000 0.299 27 A C -0.812 176.774 177.584 0.004 0.000 1.098 27 A CA -0.712 51.338 52.037 0.022 0.000 0.737 27 A CB 1.107 19.808 19.000 -0.498 0.000 1.312 27 A HN 0.357 nan 8.150 nan 0.000 0.414 28 I N 1.724 122.216 120.570 -0.130 0.000 2.328 28 I HA 0.301 4.475 4.170 0.007 0.000 0.287 28 I C -1.024 174.988 176.117 -0.174 0.000 1.012 28 I CA -0.220 60.989 61.300 -0.153 0.000 1.195 28 I CB -0.096 37.768 38.000 -0.226 0.000 1.350 28 I HN 0.460 nan 8.210 nan 0.000 0.464 29 F N 6.574 126.569 119.950 0.074 0.000 2.410 29 F HA 0.455 4.971 4.527 -0.020 0.000 0.348 29 F C 0.329 176.170 175.800 0.068 0.000 1.106 29 F CA -0.350 57.694 58.000 0.075 0.000 1.163 29 F CB 0.987 40.019 39.000 0.054 0.000 1.129 29 F HN 0.190 nan 8.300 nan 0.000 0.516 30 L N 3.126 124.506 121.223 0.261 0.000 2.381 30 L HA 0.348 4.692 4.340 0.007 0.000 0.274 30 L C -0.386 176.596 176.870 0.186 0.000 0.988 30 L CA -1.012 53.937 54.840 0.181 0.000 0.824 30 L CB 1.664 43.812 42.059 0.147 0.000 1.263 30 L HN 0.491 nan 8.230 nan 0.000 0.410 31 D N 1.465 121.953 120.400 0.147 0.000 2.363 31 D HA 0.105 4.749 4.640 0.007 0.000 0.240 31 D C 0.665 177.047 176.300 0.137 0.000 1.236 31 D CA 0.209 54.289 54.000 0.133 0.000 0.927 31 D CB 1.400 42.256 40.800 0.094 0.000 1.150 31 D HN 0.442 nan 8.370 nan 0.000 0.458 32 R N 0.236 120.819 120.500 0.140 0.000 2.009 32 R HA 0.065 4.410 4.340 0.007 0.000 0.206 32 R C -0.259 176.067 176.300 0.042 0.000 1.356 32 R CA -0.105 56.077 56.100 0.137 0.000 1.088 32 R CB -0.009 30.419 30.300 0.212 0.000 0.959 32 R HN 0.546 nan 8.270 nan 0.000 0.469 33 D N 0.184 120.598 120.400 0.024 0.000 2.401 33 D HA 0.119 4.764 4.640 0.007 0.000 0.254 33 D C 0.554 176.820 176.300 -0.056 0.000 1.192 33 D CA 1.360 55.324 54.000 -0.060 0.000 0.885 33 D CB 1.162 41.938 40.800 -0.039 0.000 1.147 33 D HN 0.751 nan 8.370 nan 0.000 0.478 34 G N 2.353 111.093 108.800 -0.100 0.000 2.217 34 G HA2 -0.297 3.668 3.960 0.007 0.000 0.246 34 G HA3 -0.297 3.668 3.960 0.007 0.000 0.246 34 G C 1.035 175.916 174.900 -0.032 0.000 0.990 34 G CA 0.586 45.644 45.100 -0.071 0.000 0.627 34 G HN 0.544 nan 8.290 nan 0.000 0.522 35 T N -0.610 113.937 114.554 -0.011 0.000 3.174 35 T HA 0.385 4.739 4.350 0.007 0.000 0.252 35 T C 2.275 177.004 174.700 0.047 0.000 0.984 35 T CA 0.935 63.052 62.100 0.028 0.000 1.113 35 T CB 0.234 69.136 68.868 0.057 0.000 1.088 35 T HN 0.201 nan 8.240 nan 0.000 0.442 36 I N 1.913 122.516 120.570 0.056 0.000 2.556 36 I HA 0.170 4.344 4.170 0.007 0.000 0.251 36 I C 0.675 176.793 176.117 0.002 0.000 1.105 36 I CA 0.342 61.716 61.300 0.123 0.000 1.436 36 I CB 0.164 38.294 38.000 0.217 0.000 1.139 36 I HN 0.296 nan 8.210 nan 0.000 0.438 37 N N 0.771 119.331 118.700 -0.234 0.000 2.292 37 N HA 0.238 4.982 4.740 0.007 0.000 0.303 37 N C -0.781 174.482 175.510 -0.412 0.000 1.140 37 N CA -0.457 52.261 53.050 -0.554 0.000 0.788 37 N CB 2.400 40.035 38.487 -1.420 0.000 1.361 37 N HN -0.234 nan 8.380 nan 0.000 0.489 38 V N 1.088 120.741 119.914 -0.435 0.000 2.540 38 V HA -0.061 4.064 4.120 0.007 0.000 0.297 38 V C 0.466 176.214 176.094 -0.577 0.000 1.024 38 V CA 0.184 62.201 62.300 -0.471 0.000 1.105 38 V CB 0.119 31.608 31.823 -0.556 0.000 0.938 38 V HN 0.713 nan 8.190 nan 0.000 0.482 39 D N 3.528 123.687 120.400 -0.401 0.000 2.435 39 D HA 0.127 4.771 4.640 0.007 0.000 0.230 39 D C 0.903 177.038 176.300 -0.276 0.000 1.215 39 D CA -0.006 53.821 54.000 -0.288 0.000 0.947 39 D CB 0.086 40.782 40.800 -0.173 0.000 1.048 39 D HN 0.658 nan 8.370 nan 0.000 0.512 40 H N 1.662 120.667 119.070 -0.109 0.000 2.547 40 H HA 0.294 4.854 4.556 0.008 0.000 0.266 40 H C 1.037 176.329 175.328 -0.060 0.000 0.988 40 H CA 0.331 56.331 56.048 -0.078 0.000 1.147 40 H CB 0.493 30.206 29.762 -0.080 0.000 1.365 40 H HN 0.550 nan 8.280 nan 0.000 0.589 41 G N 0.104 108.901 108.800 -0.005 0.000 3.439 41 G HA2 -0.232 3.732 3.960 0.007 0.000 0.686 41 G HA3 -0.232 3.732 3.960 0.007 0.000 0.686 41 G C -0.638 174.296 174.900 0.057 0.000 1.075 41 G CA -0.636 44.410 45.100 -0.090 0.000 0.926 41 G HN 0.488 nan 8.290 nan 0.000 0.485 42 Y N -2.180 118.214 120.300 0.156 0.000 3.037 42 Y HA -0.226 4.328 4.550 0.007 0.000 0.204 42 Y C 1.563 177.569 175.900 0.178 0.000 1.275 42 Y CA 0.435 58.707 58.100 0.287 0.000 1.066 42 Y CB -1.697 36.986 38.460 0.371 0.000 1.305 42 Y HN 0.773 nan 8.280 nan 0.000 0.499 43 V N 2.789 122.781 119.914 0.130 0.000 2.485 43 V HA -0.053 4.071 4.120 0.007 0.000 0.287 43 V C 1.185 177.180 176.094 -0.165 0.000 1.022 43 V CA 1.140 63.430 62.300 -0.017 0.000 1.067 43 V CB 0.376 32.165 31.823 -0.057 0.000 0.967 43 V HN 0.686 nan 8.190 nan 0.000 0.479 44 H N 2.274 121.130 119.070 -0.357 0.000 3.566 44 H HA 0.403 4.963 4.556 0.007 0.000 0.259 44 H C -0.219 174.923 175.328 -0.310 0.000 1.184 44 H CA -0.464 55.255 56.048 -0.548 0.000 1.107 44 H CB 0.821 29.882 29.762 -1.169 0.000 1.726 44 H HN 0.582 nan 8.280 nan 0.000 0.743 45 E N 1.140 121.038 120.200 -0.503 0.000 2.266 45 E HA 0.292 4.646 4.350 0.007 0.000 0.268 45 E C 0.695 177.057 176.600 -0.397 0.000 0.879 45 E CA -0.795 55.340 56.400 -0.441 0.000 0.762 45 E CB 3.170 32.587 29.700 -0.472 0.000 1.199 45 E HN 0.047 nan 8.360 nan 0.000 0.422 46 I N 1.308 121.568 120.570 -0.517 0.000 2.208 46 I HA -0.297 3.877 4.170 0.007 0.000 0.245 46 I C 1.915 177.751 176.117 -0.468 0.000 1.097 46 I CA 1.534 62.351 61.300 -0.804 0.000 1.363 46 I CB -0.175 37.214 38.000 -1.019 0.000 1.051 46 I HN 0.535 nan 8.210 nan 0.000 0.413 47 D N -0.220 119.996 120.400 -0.307 0.000 2.350 47 D HA -0.220 4.424 4.640 0.007 0.000 0.216 47 D C 1.480 177.697 176.300 -0.138 0.000 0.968 47 D CA 0.976 54.866 54.000 -0.183 0.000 0.894 47 D CB -0.592 40.119 40.800 -0.148 0.000 0.909 47 D HN 0.248 nan 8.370 nan 0.000 0.520 48 N N -1.263 117.345 118.700 -0.152 0.000 2.187 48 N HA 0.095 4.839 4.740 0.007 0.000 0.212 48 N C -1.208 174.309 175.510 0.012 0.000 1.152 48 N CA -0.501 52.494 53.050 -0.091 0.000 0.872 48 N CB -0.135 38.271 38.487 -0.134 0.000 1.025 48 N HN 0.101 nan 8.380 nan 0.000 0.514 49 F N 1.512 121.352 119.950 -0.184 0.000 2.371 49 F HA 0.338 4.869 4.527 0.006 0.000 0.363 49 F C -0.006 175.743 175.800 -0.086 0.000 1.122 49 F CA -0.628 57.262 58.000 -0.183 0.000 1.129 49 F CB 0.649 39.450 39.000 -0.332 0.000 1.173 49 F HN -0.079 nan 8.300 nan 0.000 0.489 50 E N 6.921 127.015 120.200 -0.176 0.000 2.182 50 E HA 0.231 4.586 4.350 0.007 0.000 0.258 50 E C -1.197 175.334 176.600 -0.115 0.000 0.879 50 E CA -0.742 55.665 56.400 0.010 0.000 0.754 50 E CB 0.807 30.558 29.700 0.084 0.000 1.162 50 E HN 0.508 nan 8.360 nan 0.000 0.419 51 F N 3.815 123.862 119.950 0.162 0.000 2.572 51 F HA 0.128 4.658 4.527 0.005 0.000 0.370 51 F C 1.009 176.830 175.800 0.036 0.000 1.103 51 F CA -0.021 58.051 58.000 0.121 0.000 1.286 51 F CB 0.420 39.539 39.000 0.197 0.000 1.105 51 F HN 0.400 nan 8.300 nan 0.000 0.583 52 I N 3.446 124.123 120.570 0.179 0.000 2.692 52 I HA -0.071 4.103 4.170 0.007 0.000 0.284 52 I C 0.189 176.375 176.117 0.114 0.000 1.159 52 I CA -0.196 61.159 61.300 0.093 0.000 1.423 52 I CB 0.141 38.165 38.000 0.042 0.000 1.380 52 I HN 0.457 nan 8.210 nan 0.000 0.580 53 D N 5.237 125.682 120.400 0.075 0.000 2.586 53 D HA 0.065 4.710 4.640 0.007 0.000 0.234 53 D C 1.100 177.428 176.300 0.048 0.000 1.132 53 D CA 1.497 55.533 54.000 0.060 0.000 0.860 53 D CB 0.594 41.417 40.800 0.040 0.000 1.159 53 D HN 0.880 nan 8.370 nan 0.000 0.490 54 G N 1.062 109.884 108.800 0.037 0.000 2.234 54 G HA2 -0.365 3.599 3.960 0.007 0.000 0.260 54 G HA3 -0.365 3.599 3.960 0.007 0.000 0.260 54 G C 1.203 176.114 174.900 0.018 0.000 0.987 54 G CA 0.687 45.799 45.100 0.019 0.000 0.625 54 G HN 0.673 nan 8.290 nan 0.000 0.532 55 V N -0.984 118.957 119.914 0.045 0.000 2.548 55 V HA 0.169 4.293 4.120 0.007 0.000 0.249 55 V C 2.524 178.627 176.094 0.015 0.000 1.055 55 V CA 1.911 64.243 62.300 0.054 0.000 1.065 55 V CB -0.593 31.300 31.823 0.117 0.000 0.681 55 V HN 0.472 nan 8.190 nan 0.000 0.462 56 I N 0.813 121.357 120.570 -0.043 0.000 2.179 56 I HA -0.174 4.000 4.170 0.007 0.000 0.242 56 I C 2.540 178.611 176.117 -0.076 0.000 1.088 56 I CA 2.084 63.308 61.300 -0.127 0.000 1.357 56 I CB -0.619 37.214 38.000 -0.277 0.000 1.051 56 I HN 0.276 nan 8.210 nan 0.000 0.409 57 D N 1.179 121.545 120.400 -0.056 0.000 2.123 57 D HA -0.179 4.465 4.640 0.007 0.000 0.196 57 D C 2.237 178.524 176.300 -0.023 0.000 0.992 57 D CA 1.686 55.664 54.000 -0.036 0.000 0.833 57 D CB -0.222 40.563 40.800 -0.025 0.000 0.954 57 D HN 0.358 nan 8.370 nan 0.000 0.455 58 A N 0.467 123.277 122.820 -0.016 0.000 1.902 58 A HA -0.167 4.157 4.320 0.007 0.000 0.217 58 A C 2.279 179.853 177.584 -0.016 0.000 1.181 58 A CA 1.461 53.490 52.037 -0.014 0.000 0.623 58 A CB -0.549 18.445 19.000 -0.011 0.000 0.818 58 A HN 0.169 nan 8.150 nan 0.000 0.443 59 M N -1.451 118.141 119.600 -0.012 0.000 2.117 59 M HA -0.121 4.364 4.480 0.007 0.000 0.262 59 M C 2.369 178.667 176.300 -0.004 0.000 1.065 59 M CA 1.762 57.058 55.300 -0.007 0.000 1.114 59 M CB -0.276 32.327 32.600 0.004 0.000 1.361 59 M HN 0.444 nan 8.290 nan 0.000 0.408 60 R N 0.348 120.839 120.500 -0.015 0.000 2.081 60 R HA -0.207 4.137 4.340 0.007 0.000 0.235 60 R C 2.050 178.354 176.300 0.006 0.000 1.131 60 R CA 1.814 57.907 56.100 -0.010 0.000 0.960 60 R CB -0.059 30.227 30.300 -0.024 0.000 0.856 60 R HN 0.217 nan 8.270 nan 0.000 0.436 61 E N 0.526 120.730 120.200 0.006 0.000 2.107 61 E HA -0.121 4.233 4.350 0.007 0.000 0.191 61 E C 1.935 178.565 176.600 0.050 0.000 0.982 61 E CA 1.108 57.520 56.400 0.019 0.000 0.809 61 E CB -0.182 29.523 29.700 0.009 0.000 0.756 61 E HN 0.373 nan 8.360 nan 0.000 0.459 62 L N 0.339 121.587 121.223 0.042 0.000 2.083 62 L HA -0.166 4.178 4.340 0.007 0.000 0.209 62 L C 2.418 179.405 176.870 0.194 0.000 1.083 62 L CA 1.114 56.013 54.840 0.099 0.000 0.752 62 L CB -0.427 41.611 42.059 -0.035 0.000 0.899 62 L HN 0.045 nan 8.230 nan 0.000 0.433 63 K N 0.422 120.884 120.400 0.104 0.000 2.063 63 K HA -0.236 4.088 4.320 0.007 0.000 0.208 63 K C 2.078 178.716 176.600 0.062 0.000 1.048 63 K CA 1.384 57.721 56.287 0.084 0.000 0.928 63 K CB -0.288 32.236 32.500 0.040 0.000 0.713 63 K HN 0.255 nan 8.250 nan 0.000 0.442 64 K N 0.644 121.074 120.400 0.051 0.000 2.147 64 K HA -0.024 4.300 4.320 0.007 0.000 0.205 64 K C 1.981 178.601 176.600 0.033 0.000 1.049 64 K CA 1.024 57.329 56.287 0.031 0.000 0.936 64 K CB 0.023 32.537 32.500 0.023 0.000 0.722 64 K HN 0.060 nan 8.250 nan 0.000 0.446 65 M N -0.921 118.727 119.600 0.079 0.000 2.659 65 M HA 0.049 4.533 4.480 0.007 0.000 0.243 65 M C 0.928 177.181 176.300 -0.078 0.000 1.111 65 M CA 1.013 56.357 55.300 0.073 0.000 1.070 65 M CB 0.690 33.428 32.600 0.231 0.000 1.525 65 M HN 0.476 nan 8.290 nan 0.000 0.517 66 G N 0.104 108.862 108.800 -0.071 0.000 2.179 66 G HA2 -0.210 3.754 3.960 0.007 0.000 0.220 66 G HA3 -0.210 3.754 3.960 0.007 0.000 0.220 66 G C -0.121 174.625 174.900 -0.257 0.000 0.990 66 G CA -0.752 44.235 45.100 -0.188 0.000 0.646 66 G HN 0.354 nan 8.290 nan 0.000 0.517 67 F N 1.913 121.854 119.950 -0.016 0.000 2.412 67 F HA 0.646 5.167 4.527 -0.010 0.000 0.348 67 F C 1.107 176.883 175.800 -0.041 0.000 1.102 67 F CA 0.014 57.997 58.000 -0.027 0.000 1.196 67 F CB 1.230 40.207 39.000 -0.038 0.000 1.144 67 F HN 0.295 nan 8.300 nan 0.000 0.541 68 A N 4.644 127.534 122.820 0.117 0.000 2.445 68 A HA 0.507 4.831 4.320 0.007 0.000 0.242 68 A C -0.543 177.056 177.584 0.025 0.000 1.075 68 A CA -0.383 51.681 52.037 0.045 0.000 0.777 68 A CB 0.104 19.101 19.000 -0.005 0.000 1.013 68 A HN 0.782 nan 8.150 nan 0.000 0.493 69 L N 2.557 123.789 121.223 0.015 0.000 2.313 69 L HA 0.543 4.887 4.340 0.007 0.000 0.283 69 L C -1.002 175.881 176.870 0.021 0.000 1.013 69 L CA -0.690 54.151 54.840 0.002 0.000 0.816 69 L CB 1.650 43.727 42.059 0.030 0.000 1.236 69 L HN 0.408 nan 8.230 nan 0.000 0.419 70 V N 4.077 123.998 119.914 0.011 0.000 2.482 70 V HA 0.313 4.437 4.120 0.007 0.000 0.295 70 V C 0.017 176.256 176.094 0.242 0.000 1.026 70 V CA -0.679 61.708 62.300 0.144 0.000 0.856 70 V CB 2.253 34.148 31.823 0.120 0.000 1.001 70 V HN 0.402 nan 8.190 nan 0.000 0.424 71 V N 5.657 125.734 119.914 0.271 0.000 2.530 71 V HA 0.450 4.575 4.120 0.007 0.000 0.282 71 V C 0.032 176.347 176.094 0.368 0.000 1.048 71 V CA -0.220 62.251 62.300 0.285 0.000 0.997 71 V CB 1.685 33.659 31.823 0.252 0.000 0.987 71 V HN 0.778 nan 8.190 nan 0.000 0.477 72 V N 1.696 121.802 119.914 0.321 0.000 2.462 72 V HA 0.716 4.840 4.120 0.007 0.000 0.288 72 V C -0.464 175.765 176.094 0.225 0.000 1.020 72 V CA -0.292 62.183 62.300 0.292 0.000 0.857 72 V CB 1.337 33.288 31.823 0.212 0.000 1.013 72 V HN 0.825 nan 8.190 nan 0.000 0.431 73 T N 3.424 118.124 114.554 0.244 0.000 2.879 73 T HA 0.506 4.860 4.350 0.007 0.000 0.290 73 T C -0.624 174.168 174.700 0.154 0.000 0.993 73 T CA -0.408 61.814 62.100 0.202 0.000 0.975 73 T CB 1.317 70.338 68.868 0.254 0.000 0.981 73 T HN 0.735 nan 8.240 nan 0.000 0.439 74 N N 4.151 122.917 118.700 0.111 0.000 2.458 74 N HA 0.275 5.020 4.740 0.007 0.000 0.270 74 N C -0.330 175.225 175.510 0.075 0.000 1.102 74 N CA -0.173 52.924 53.050 0.079 0.000 0.967 74 N CB 1.004 39.537 38.487 0.077 0.000 1.078 74 N HN 0.528 nan 8.380 nan 0.000 0.471 75 Q N 0.803 120.614 119.800 0.018 0.000 2.943 75 Q HA 0.133 4.477 4.340 0.007 0.000 0.327 75 Q C 0.385 176.347 176.000 -0.064 0.000 0.937 75 Q CA -0.142 55.669 55.803 0.013 0.000 0.914 75 Q CB 0.364 29.007 28.738 -0.159 0.000 1.339 75 Q HN 0.679 nan 8.270 nan 0.000 0.417 76 S N -1.747 113.960 115.700 0.012 0.000 2.555 76 S HA -0.051 4.423 4.470 0.007 0.000 0.230 76 S C 1.686 176.203 174.600 -0.138 0.000 0.978 76 S CA 0.760 58.950 58.200 -0.017 0.000 0.934 76 S CB 0.027 63.291 63.200 0.106 0.000 0.766 76 S HN 0.539 nan 8.310 nan 0.000 0.533 77 G N 2.035 110.752 108.800 -0.139 0.000 2.470 77 G HA2 -0.060 3.904 3.960 0.007 0.000 0.220 77 G HA3 -0.060 3.904 3.960 0.007 0.000 0.220 77 G C 1.246 175.519 174.900 -1.044 0.000 1.121 77 G CA 0.845 45.645 45.100 -0.500 0.000 0.766 77 G HN 0.598 nan 8.290 nan 0.000 0.553 78 I N 1.227 121.194 120.570 -1.006 0.000 2.163 78 I HA -0.154 4.020 4.170 0.007 0.000 0.240 78 I C 3.264 179.036 176.117 -0.575 0.000 1.081 78 I CA 1.087 61.842 61.300 -0.909 0.000 1.353 78 I CB -0.295 37.166 38.000 -0.898 0.000 1.054 78 I HN 0.217 nan 8.210 nan 0.000 0.407 79 A N 0.576 123.171 122.820 -0.377 0.000 2.019 79 A HA -0.238 4.086 4.320 0.007 0.000 0.219 79 A C 2.296 179.801 177.584 -0.132 0.000 1.164 79 A CA 1.772 53.753 52.037 -0.093 0.000 0.644 79 A CB -0.533 18.504 19.000 0.061 0.000 0.805 79 A HN 0.307 nan 8.150 nan 0.000 0.449 80 R N -0.877 119.470 120.500 -0.256 0.000 2.236 80 R HA 0.121 4.465 4.340 0.007 0.000 0.208 80 R C 1.289 177.429 176.300 -0.268 0.000 1.036 80 R CA 1.178 57.120 56.100 -0.262 0.000 1.001 80 R CB -0.550 29.563 30.300 -0.312 0.000 0.896 80 R HN 0.867 nan 8.270 nan 0.000 0.464 81 G N 0.177 108.787 108.800 -0.317 0.000 2.141 81 G HA2 -0.262 3.703 3.960 0.007 0.000 0.242 81 G HA3 -0.262 3.703 3.960 0.007 0.000 0.242 81 G C 0.710 175.412 174.900 -0.331 0.000 0.982 81 G CA 0.475 45.415 45.100 -0.266 0.000 0.662 81 G HN 0.273 nan 8.290 nan 0.000 0.527 82 K N -0.686 119.406 120.400 -0.512 0.000 2.288 82 K HA 0.210 4.534 4.320 0.007 0.000 0.201 82 K C 0.874 177.282 176.600 -0.320 0.000 1.048 82 K CA 1.577 57.577 56.287 -0.477 0.000 0.956 82 K CB -0.208 31.811 32.500 -0.802 0.000 0.746 82 K HN 1.009 nan 8.250 nan 0.000 0.461 83 F N -2.112 117.586 119.950 -0.420 0.000 2.741 83 F HA 0.300 4.831 4.527 0.006 0.000 0.311 83 F C -0.457 175.199 175.800 -0.241 0.000 1.149 83 F CA -1.575 56.158 58.000 -0.444 0.000 0.930 83 F CB 0.552 39.042 39.000 -0.850 0.000 1.312 83 F HN -0.180 nan 8.300 nan 0.000 0.450 84 T N -2.639 111.966 114.554 0.086 0.000 2.902 84 T HA 0.290 4.644 4.350 0.007 0.000 0.280 84 T C 0.679 175.440 174.700 0.102 0.000 0.992 84 T CA 0.140 62.258 62.100 0.029 0.000 1.015 84 T CB 1.805 70.720 68.868 0.079 0.000 1.044 84 T HN 1.007 nan 8.240 nan 0.000 0.520 85 E N 0.776 120.976 120.200 0.001 0.000 2.085 85 E HA -0.160 4.194 4.350 0.007 0.000 0.194 85 E C 2.266 178.975 176.600 0.182 0.000 0.994 85 E CA 1.249 57.683 56.400 0.057 0.000 0.801 85 E CB -0.596 29.165 29.700 0.102 0.000 0.743 85 E HN 0.812 nan 8.360 nan 0.000 0.453 86 A N 0.686 123.599 122.820 0.156 0.000 1.933 86 A HA -0.257 4.067 4.320 0.007 0.000 0.218 86 A C 2.077 179.727 177.584 0.109 0.000 1.175 86 A CA 1.705 53.818 52.037 0.126 0.000 0.628 86 A CB -0.531 18.532 19.000 0.105 0.000 0.814 86 A HN 0.364 nan 8.150 nan 0.000 0.444 87 Q N -1.860 118.027 119.800 0.145 0.000 2.084 87 Q HA -0.156 4.188 4.340 0.007 0.000 0.202 87 Q C 1.915 177.972 176.000 0.096 0.000 0.978 87 Q CA 1.623 57.504 55.803 0.130 0.000 0.844 87 Q CB -0.313 28.548 28.738 0.205 0.000 0.898 87 Q HN 0.784 nan 8.270 nan 0.000 0.426 88 F N 1.847 121.827 119.950 0.050 0.000 2.134 88 F HA -0.196 4.335 4.527 0.006 0.000 0.299 88 F C 1.808 177.538 175.800 -0.117 0.000 1.097 88 F CA 1.604 59.579 58.000 -0.042 0.000 1.264 88 F CB 0.022 39.011 39.000 -0.017 0.000 1.001 88 F HN 0.011 nan 8.300 nan 0.000 0.479 89 E N -0.387 119.734 120.200 -0.131 0.000 2.077 89 E HA -0.191 4.163 4.350 0.007 0.000 0.193 89 E C 2.132 178.606 176.600 -0.209 0.000 0.989 89 E CA 1.913 58.186 56.400 -0.213 0.000 0.800 89 E CB -0.372 29.329 29.700 0.003 0.000 0.746 89 E HN 0.402 nan 8.360 nan 0.000 0.452 90 T N 1.576 116.063 114.554 -0.111 0.000 2.708 90 T HA -0.164 4.191 4.350 0.007 0.000 0.266 90 T C 1.823 176.466 174.700 -0.095 0.000 1.037 90 T CA 0.964 63.026 62.100 -0.064 0.000 1.146 90 T CB -0.270 68.582 68.868 -0.027 0.000 0.865 90 T HN 0.042 nan 8.240 nan 0.000 0.435 91 L N 1.083 122.188 121.223 -0.197 0.000 2.083 91 L HA -0.072 4.272 4.340 0.007 0.000 0.209 91 L C 2.423 179.167 176.870 -0.210 0.000 1.083 91 L CA 1.832 56.535 54.840 -0.228 0.000 0.752 91 L CB -1.176 40.712 42.059 -0.285 0.000 0.899 91 L HN 0.193 nan 8.230 nan 0.000 0.433 92 T N -0.715 113.580 114.554 -0.433 0.000 2.777 92 T HA -0.140 4.215 4.350 0.007 0.000 0.266 92 T C 1.679 176.258 174.700 -0.201 0.000 1.040 92 T CA 1.513 63.356 62.100 -0.428 0.000 1.141 92 T CB -0.166 68.234 68.868 -0.780 0.000 0.868 92 T HN 0.455 nan 8.240 nan 0.000 0.444 93 E N -0.048 120.071 120.200 -0.136 0.000 2.085 93 E HA -0.177 4.178 4.350 0.007 0.000 0.194 93 E C 1.886 178.539 176.600 0.089 0.000 0.994 93 E CA 1.175 57.539 56.400 -0.059 0.000 0.801 93 E CB -0.204 29.505 29.700 0.015 0.000 0.743 93 E HN 0.635 nan 8.360 nan 0.000 0.453 94 W N 1.377 122.658 121.300 -0.032 0.000 2.358 94 W HA -0.197 4.467 4.660 0.007 0.000 0.303 94 W C 2.241 178.737 176.519 -0.040 0.000 1.208 94 W CA 1.609 58.965 57.345 0.019 0.000 1.274 94 W CB -0.101 29.300 29.460 -0.098 0.000 1.138 94 W HN -0.026 nan 8.180 nan 0.000 0.515 95 M N 0.377 119.981 119.600 0.007 0.000 2.132 95 M HA -0.190 4.295 4.480 0.007 0.000 0.263 95 M C 1.830 178.028 176.300 -0.169 0.000 1.065 95 M CA 2.591 57.751 55.300 -0.233 0.000 1.122 95 M CB -0.674 31.806 32.600 -0.200 0.000 1.365 95 M HN 0.015 nan 8.290 nan 0.000 0.411 96 D N -0.558 119.755 120.400 -0.145 0.000 2.097 96 D HA -0.210 4.434 4.640 0.007 0.000 0.195 96 D C 1.607 177.791 176.300 -0.193 0.000 0.989 96 D CA 1.876 55.770 54.000 -0.176 0.000 0.827 96 D CB -0.442 40.205 40.800 -0.255 0.000 0.966 96 D HN 0.563 nan 8.370 nan 0.000 0.456 97 W N 0.589 121.767 121.300 -0.204 0.000 2.335 97 W HA -0.168 4.498 4.660 0.009 0.000 0.311 97 W C 2.986 179.332 176.519 -0.288 0.000 1.213 97 W CA 1.219 58.432 57.345 -0.220 0.000 1.274 97 W CB -0.290 29.027 29.460 -0.237 0.000 1.148 97 W HN -0.080 nan 8.180 nan 0.000 0.498 98 S N 0.514 116.104 115.700 -0.183 0.000 2.368 98 S HA -0.181 4.293 4.470 0.007 0.000 0.225 98 S C 1.742 176.202 174.600 -0.234 0.000 1.030 98 S CA 1.271 59.260 58.200 -0.351 0.000 0.999 98 S CB -0.626 62.134 63.200 -0.733 0.000 0.844 98 S HN 0.188 nan 8.310 nan 0.000 0.459 99 L N 1.040 122.155 121.223 -0.179 0.000 2.027 99 L HA -0.074 4.271 4.340 0.007 0.000 0.206 99 L C 2.803 179.613 176.870 -0.099 0.000 1.074 99 L CA 1.134 55.882 54.840 -0.155 0.000 0.745 99 L CB -0.680 41.333 42.059 -0.077 0.000 0.898 99 L HN 0.318 nan 8.230 nan 0.000 0.433 100 A N -0.177 122.607 122.820 -0.060 0.000 1.978 100 A HA -0.308 4.016 4.320 0.007 0.000 0.220 100 A C 1.923 179.512 177.584 0.007 0.000 1.170 100 A CA 2.227 54.250 52.037 -0.023 0.000 0.636 100 A CB -0.670 18.314 19.000 -0.026 0.000 0.810 100 A HN 0.472 nan 8.150 nan 0.000 0.448 101 D N -1.283 119.126 120.400 0.014 0.000 2.312 101 D HA -0.062 4.582 4.640 0.007 0.000 0.211 101 D C 1.603 177.875 176.300 -0.047 0.000 0.964 101 D CA 0.637 54.635 54.000 -0.004 0.000 0.877 101 D CB 0.059 40.843 40.800 -0.026 0.000 0.924 101 D HN 0.171 nan 8.370 nan 0.000 0.515 102 R N 0.522 120.975 120.500 -0.077 0.000 2.552 102 R HA 0.104 4.448 4.340 0.007 0.000 0.314 102 R C -0.373 175.885 176.300 -0.070 0.000 1.041 102 R CA 0.028 56.074 56.100 -0.091 0.000 1.076 102 R CB 0.105 30.315 30.300 -0.151 0.000 1.290 102 R HN 0.127 nan 8.270 nan 0.000 0.563 103 D N 0.096 120.468 120.400 -0.047 0.000 2.907 103 D HA -0.121 4.523 4.640 0.007 0.000 0.226 103 D C -0.703 175.576 176.300 -0.035 0.000 1.141 103 D CA 0.718 54.699 54.000 -0.033 0.000 0.779 103 D CB -1.381 39.403 40.800 -0.027 0.000 1.095 103 D HN 0.000 nan 8.370 nan 0.000 0.430 104 V N 1.034 120.920 119.914 -0.047 0.000 2.349 104 V HA 0.250 4.374 4.120 0.007 0.000 0.284 104 V C -0.000 176.073 176.094 -0.035 0.000 1.014 104 V CA -0.751 61.526 62.300 -0.038 0.000 0.826 104 V CB 2.005 33.797 31.823 -0.052 0.000 1.009 104 V HN -0.028 nan 8.190 nan 0.000 0.431 105 D N 4.942 125.328 120.400 -0.024 0.000 2.443 105 D HA 0.358 5.002 4.640 0.007 0.000 0.221 105 D C 0.041 176.332 176.300 -0.014 0.000 1.097 105 D CA -0.235 53.747 54.000 -0.030 0.000 0.865 105 D CB 0.875 41.660 40.800 -0.026 0.000 1.034 105 D HN 0.401 nan 8.370 nan 0.000 0.511 106 L N 3.650 124.864 121.223 -0.015 0.000 2.499 106 L HA 0.060 4.404 4.340 0.007 0.000 0.273 106 L C 1.425 178.310 176.870 0.024 0.000 1.195 106 L CA 0.073 54.922 54.840 0.014 0.000 0.882 106 L CB 0.671 42.743 42.059 0.021 0.000 1.133 106 L HN 0.437 nan 8.230 nan 0.000 0.483 107 D N 2.230 122.662 120.400 0.053 0.000 2.249 107 D HA 0.064 4.708 4.640 0.007 0.000 0.205 107 D C 0.754 177.140 176.300 0.142 0.000 0.962 107 D CA 0.692 54.740 54.000 0.081 0.000 0.860 107 D CB 0.703 41.545 40.800 0.070 0.000 0.955 107 D HN 0.708 nan 8.370 nan 0.000 0.505 108 G N 0.289 109.183 108.800 0.156 0.000 2.703 108 G HA2 0.551 4.515 3.960 0.007 0.000 0.294 108 G HA3 0.551 4.515 3.960 0.007 0.000 0.294 108 G C -1.554 173.435 174.900 0.148 0.000 1.451 108 G CA -0.626 44.584 45.100 0.184 0.000 0.869 108 G HN -0.009 nan 8.290 nan 0.000 0.516 109 I N 1.029 121.575 120.570 -0.041 0.000 2.468 109 I HA 0.388 4.562 4.170 0.007 0.000 0.285 109 I C -1.347 174.714 176.117 -0.093 0.000 1.039 109 I CA -0.698 60.642 61.300 0.068 0.000 1.074 109 I CB 1.978 40.017 38.000 0.064 0.000 1.228 109 I HN 0.394 nan 8.210 nan 0.000 0.436 110 Y N 5.957 126.406 120.300 0.247 0.000 2.446 110 Y HA 0.623 5.181 4.550 0.014 0.000 0.345 110 Y C -0.463 175.620 175.900 0.305 0.000 0.984 110 Y CA -0.848 57.385 58.100 0.221 0.000 1.058 110 Y CB 1.946 40.485 38.460 0.133 0.000 1.220 110 Y HN 0.476 nan 8.280 nan 0.000 0.455 111 Y N -0.453 119.963 120.300 0.193 0.000 2.588 111 Y HA 0.695 5.249 4.550 0.007 0.000 0.343 111 Y C -1.392 174.492 175.900 -0.027 0.000 1.065 111 Y CA -1.912 56.213 58.100 0.042 0.000 1.038 111 Y CB 1.260 39.624 38.460 -0.159 0.000 1.297 111 Y HN 0.728 nan 8.280 nan 0.000 0.467 112 C N 5.483 124.746 119.300 -0.063 0.000 2.316 112 C HA 0.575 5.039 4.460 0.007 0.000 0.324 112 C C -1.958 172.921 174.990 -0.185 0.000 1.226 112 C CA -2.123 56.799 59.018 -0.160 0.000 1.450 112 C CB 1.013 28.755 27.740 0.004 0.000 2.123 112 C HN 0.776 nan 8.230 nan 0.000 0.454 113 P HA 0.123 nan 4.420 nan 0.000 0.255 113 P C -0.142 176.974 177.300 -0.307 0.000 1.248 113 P CA 0.439 63.291 63.100 -0.412 0.000 0.807 113 P CB -0.079 31.299 31.700 -0.536 0.000 1.150 114 H N -0.360 118.732 119.070 0.036 0.000 2.488 114 H HA 0.491 5.051 4.556 0.006 0.000 0.347 114 H C 0.207 175.607 175.328 0.120 0.000 1.174 114 H CA -0.089 56.018 56.048 0.099 0.000 1.307 114 H CB 0.841 30.635 29.762 0.054 0.000 1.517 114 H HN 0.035 nan 8.280 nan 0.000 0.554 115 H N 1.781 120.944 119.070 0.156 0.000 3.086 115 H HA 0.081 4.641 4.556 0.007 0.000 0.353 115 H C -2.349 173.018 175.328 0.064 0.000 1.134 115 H CA -2.046 54.050 56.048 0.080 0.000 1.248 115 H CB 2.609 32.395 29.762 0.040 0.000 1.878 115 H HN 0.473 nan 8.280 nan 0.000 0.527 116 P HA -0.085 nan 4.420 nan 0.000 0.220 116 P C 0.468 177.834 177.300 0.110 0.000 1.148 116 P CA 1.105 64.181 63.100 -0.041 0.000 0.803 116 P CB 0.426 32.044 31.700 -0.137 0.000 0.782 117 Q N -0.112 119.911 119.800 0.371 0.000 2.222 117 Q HA 0.240 4.585 4.340 0.007 0.000 0.206 117 Q C 0.926 177.030 176.000 0.173 0.000 0.877 117 Q CA -0.457 55.503 55.803 0.262 0.000 0.958 117 Q CB 0.087 28.963 28.738 0.231 0.000 1.075 117 Q HN 0.144 nan 8.270 nan 0.000 0.483 118 G N 0.333 109.251 108.800 0.198 0.000 2.287 118 G HA2 -0.075 3.889 3.960 0.007 0.000 0.235 118 G HA3 -0.075 3.889 3.960 0.007 0.000 0.235 118 G C 0.509 175.438 174.900 0.048 0.000 1.258 118 G CA -0.210 44.951 45.100 0.103 0.000 0.884 118 G HN 0.189 nan 8.290 nan 0.000 0.518 119 S N 0.474 116.176 115.700 0.002 0.000 2.470 119 S HA 0.004 4.478 4.470 0.007 0.000 0.225 119 S C 1.010 175.619 174.600 0.014 0.000 1.006 119 S CA 0.112 58.307 58.200 -0.007 0.000 0.934 119 S CB 0.329 63.502 63.200 -0.045 0.000 0.778 119 S HN 0.379 nan 8.310 nan 0.000 0.517 120 V N 2.692 122.637 119.914 0.051 0.000 2.333 120 V HA 0.203 4.327 4.120 0.007 0.000 0.274 120 V C 1.249 177.400 176.094 0.095 0.000 1.028 120 V CA -0.455 61.904 62.300 0.097 0.000 0.851 120 V CB 1.216 33.158 31.823 0.198 0.000 1.000 120 V HN 0.346 nan 8.190 nan 0.000 0.456 121 E N 3.666 123.880 120.200 0.023 0.000 2.114 121 E HA -0.296 4.058 4.350 0.007 0.000 0.199 121 E C 1.918 178.467 176.600 -0.086 0.000 1.008 121 E CA 2.110 58.499 56.400 -0.019 0.000 0.810 121 E CB 0.137 29.817 29.700 -0.034 0.000 0.739 121 E HN 0.858 nan 8.360 nan 0.000 0.456 122 E N -1.027 119.047 120.200 -0.210 0.000 2.219 122 E HA -0.195 4.160 4.350 0.007 0.000 0.198 122 E C 0.946 177.171 176.600 -0.625 0.000 0.998 122 E CA 1.179 57.271 56.400 -0.513 0.000 0.818 122 E CB -0.047 29.156 29.700 -0.828 0.000 0.741 122 E HN 0.376 nan 8.360 nan 0.000 0.477 123 F N -0.453 119.529 119.950 0.053 0.000 2.682 123 F HA 0.260 4.791 4.527 0.006 0.000 0.308 123 F C 0.879 176.758 175.800 0.131 0.000 1.093 123 F CA -0.526 57.543 58.000 0.114 0.000 1.244 123 F CB 0.544 39.554 39.000 0.017 0.000 1.052 123 F HN -0.246 nan 8.300 nan 0.000 0.573 124 R N 3.231 123.834 120.500 0.170 0.000 2.272 124 R HA 0.275 4.620 4.340 0.007 0.000 0.334 124 R C -0.701 175.633 176.300 0.058 0.000 1.117 124 R CA 0.212 56.385 56.100 0.121 0.000 0.966 124 R CB -0.005 30.338 30.300 0.072 0.000 1.049 124 R HN 0.465 nan 8.270 nan 0.000 0.477 125 Q N 1.072 120.899 119.800 0.046 0.000 2.721 125 Q HA 0.190 4.535 4.340 0.007 0.000 0.282 125 Q C -1.595 174.353 176.000 -0.087 0.000 0.932 125 Q CA -1.050 54.722 55.803 -0.052 0.000 0.816 125 Q CB 1.017 29.676 28.738 -0.131 0.000 1.506 125 Q HN 0.181 nan 8.270 nan 0.000 0.399 126 V N 1.247 121.094 119.914 -0.112 0.000 2.811 126 V HA 0.463 4.587 4.120 0.007 0.000 0.302 126 V C 0.601 176.570 176.094 -0.207 0.000 1.063 126 V CA 0.206 62.425 62.300 -0.135 0.000 1.088 126 V CB 0.458 32.216 31.823 -0.108 0.000 0.982 126 V HN 1.007 nan 8.190 nan 0.000 0.485 127 C N 1.898 121.065 119.300 -0.220 0.000 3.340 127 C HA 0.578 5.042 4.460 0.007 0.000 0.333 127 C C 0.688 175.475 174.990 -0.338 0.000 1.464 127 C CA -0.640 58.199 59.018 -0.298 0.000 1.337 127 C CB 1.588 29.093 27.740 -0.392 0.000 1.740 127 C HN 0.694 nan 8.230 nan 0.000 0.450 128 D N -0.286 119.853 120.400 -0.435 0.000 2.367 128 D HA 0.067 4.711 4.640 0.007 0.000 0.207 128 D C 1.768 177.779 176.300 -0.481 0.000 1.034 128 D CA 1.060 54.514 54.000 -0.910 0.000 0.861 128 D CB 0.178 40.586 40.800 -0.652 0.000 0.943 128 D HN 0.814 nan 8.370 nan 0.000 0.515 129 C N -0.118 119.089 119.300 -0.155 0.000 2.673 129 C HA 0.323 4.787 4.460 0.007 0.000 0.264 129 C C 1.340 176.363 174.990 0.054 0.000 1.304 129 C CA -0.788 58.233 59.018 0.006 0.000 1.727 129 C CB -1.038 26.728 27.740 0.042 0.000 1.932 129 C HN -0.059 nan 8.230 nan 0.000 0.563 130 R N 2.623 123.152 120.500 0.049 0.000 2.242 130 R HA 0.242 4.587 4.340 0.007 0.000 0.334 130 R C -0.295 176.049 176.300 0.072 0.000 1.071 130 R CA -0.060 56.079 56.100 0.064 0.000 0.922 130 R CB 0.328 30.657 30.300 0.048 0.000 1.023 130 R HN 0.488 nan 8.270 nan 0.000 0.458 131 K N 6.007 126.444 120.400 0.062 0.000 2.524 131 K HA -0.009 4.315 4.320 0.007 0.000 0.279 131 K C -1.576 175.047 176.600 0.038 0.000 0.993 131 K CA -0.951 55.362 56.287 0.044 0.000 1.030 131 K CB 0.649 33.167 32.500 0.030 0.000 0.891 131 K HN 0.498 nan 8.250 nan 0.000 0.488 132 P HA -0.104 nan 4.420 nan 0.000 0.245 132 P C -0.235 177.066 177.300 0.001 0.000 1.212 132 P CA 0.659 63.761 63.100 0.004 0.000 0.774 132 P CB 0.035 31.730 31.700 -0.009 0.000 0.999 133 H N 2.887 121.934 119.070 -0.040 0.000 2.848 133 H HA 0.080 4.642 4.556 0.010 0.000 0.341 133 H C -1.139 174.152 175.328 -0.063 0.000 1.060 133 H CA -0.971 55.048 56.048 -0.048 0.000 1.444 133 H CB 0.871 30.608 29.762 -0.042 0.000 1.446 133 H HN -0.064 nan 8.280 nan 0.000 0.583 134 P HA 0.026 nan 4.420 nan 0.000 0.253 134 P C 1.206 178.505 177.300 -0.003 0.000 1.260 134 P CA 0.704 63.726 63.100 -0.130 0.000 0.800 134 P CB 0.134 31.698 31.700 -0.226 0.000 1.162 135 G N 1.239 110.206 108.800 0.279 0.000 2.513 135 G HA2 -0.294 3.670 3.960 0.007 0.000 0.219 135 G HA3 -0.294 3.670 3.960 0.007 0.000 0.219 135 G C 1.529 176.420 174.900 -0.015 0.000 1.160 135 G CA 0.882 46.074 45.100 0.153 0.000 0.767 135 G HN 0.218 nan 8.290 nan 0.000 0.571 136 M N -0.232 119.344 119.600 -0.040 0.000 2.175 136 M HA 0.090 4.575 4.480 0.007 0.000 0.264 136 M C 2.585 178.693 176.300 -0.321 0.000 1.063 136 M CA 0.906 56.122 55.300 -0.140 0.000 1.119 136 M CB -0.316 32.274 32.600 -0.016 0.000 1.377 136 M HN 0.174 nan 8.290 nan 0.000 0.415 137 L N -0.089 120.966 121.223 -0.279 0.000 2.056 137 L HA -0.187 4.158 4.340 0.007 0.000 0.207 137 L C 2.318 179.029 176.870 -0.265 0.000 1.078 137 L CA 1.030 55.613 54.840 -0.428 0.000 0.749 137 L CB -0.633 41.078 42.059 -0.581 0.000 0.901 137 L HN 0.327 nan 8.230 nan 0.000 0.433 138 L N -1.105 120.013 121.223 -0.176 0.000 2.046 138 L HA -0.171 4.173 4.340 0.007 0.000 0.208 138 L C 2.732 179.560 176.870 -0.070 0.000 1.077 138 L CA 0.949 55.735 54.840 -0.089 0.000 0.747 138 L CB -0.628 41.403 42.059 -0.048 0.000 0.896 138 L HN 0.183 nan 8.230 nan 0.000 0.432 139 S N 0.232 115.857 115.700 -0.126 0.000 2.359 139 S HA -0.209 4.265 4.470 0.007 0.000 0.224 139 S C 2.249 176.778 174.600 -0.119 0.000 1.035 139 S CA 1.376 59.515 58.200 -0.102 0.000 1.018 139 S CB -0.367 62.770 63.200 -0.106 0.000 0.876 139 S HN 0.504 nan 8.310 nan 0.000 0.448 140 A N 1.890 124.471 122.820 -0.397 0.000 1.908 140 A HA -0.172 4.152 4.320 0.007 0.000 0.218 140 A C 2.089 179.738 177.584 0.110 0.000 1.181 140 A CA 1.780 53.734 52.037 -0.138 0.000 0.627 140 A CB -0.658 18.300 19.000 -0.070 0.000 0.818 140 A HN 0.456 nan 8.150 nan 0.000 0.445 141 R N -0.427 120.131 120.500 0.097 0.000 2.096 141 R HA -0.204 4.140 4.340 0.007 0.000 0.240 141 R C 1.297 177.639 176.300 0.070 0.000 1.139 141 R CA 2.115 58.287 56.100 0.120 0.000 0.952 141 R CB -0.400 29.953 30.300 0.088 0.000 0.854 141 R HN 0.465 nan 8.270 nan 0.000 0.436 142 D N -0.862 119.576 120.400 0.062 0.000 2.183 142 D HA -0.144 4.501 4.640 0.007 0.000 0.203 142 D C 1.527 177.815 176.300 -0.020 0.000 0.969 142 D CA 0.895 54.933 54.000 0.064 0.000 0.842 142 D CB -0.281 40.572 40.800 0.087 0.000 0.957 142 D HN 0.299 nan 8.370 nan 0.000 0.484 143 Y N 0.744 120.987 120.300 -0.095 0.000 2.243 143 Y HA 0.045 4.598 4.550 0.005 0.000 0.293 143 Y C 1.755 177.455 175.900 -0.333 0.000 1.124 143 Y CA 1.185 59.210 58.100 -0.125 0.000 1.159 143 Y CB -0.003 38.499 38.460 0.070 0.000 1.008 143 Y HN -0.130 nan 8.280 nan 0.000 0.527 144 L N -0.756 120.296 121.223 -0.286 0.000 2.693 144 L HA 0.121 4.465 4.340 0.007 0.000 0.235 144 L C -0.329 176.406 176.870 -0.224 0.000 1.127 144 L CA 0.051 54.717 54.840 -0.291 0.000 0.914 144 L CB -0.137 41.917 42.059 -0.009 0.000 1.193 144 L HN 0.179 nan 8.230 nan 0.000 0.502 145 H N -0.099 118.979 119.070 0.013 0.000 2.750 145 H HA -0.093 4.463 4.556 -0.001 0.000 0.327 145 H C -0.024 175.321 175.328 0.029 0.000 1.199 145 H CA 0.441 56.497 56.048 0.014 0.000 1.149 145 H CB -1.960 27.793 29.762 -0.016 0.000 1.543 145 H HN 0.276 nan 8.280 nan 0.000 0.427 146 I N 1.028 121.671 120.570 0.122 0.000 2.428 146 I HA 0.034 4.208 4.170 0.007 0.000 0.289 146 I C 1.116 177.303 176.117 0.116 0.000 1.019 146 I CA -0.202 61.166 61.300 0.114 0.000 1.351 146 I CB 1.007 39.097 38.000 0.150 0.000 1.412 146 I HN 0.092 nan 8.210 nan 0.000 0.513 147 D N 7.255 127.711 120.400 0.092 0.000 2.402 147 D HA 0.081 4.725 4.640 0.007 0.000 0.235 147 D C 0.863 177.225 176.300 0.102 0.000 1.226 147 D CA -0.195 53.851 54.000 0.077 0.000 0.918 147 D CB 0.851 41.682 40.800 0.051 0.000 1.043 147 D HN 0.353 nan 8.370 nan 0.000 0.506 148 M N 2.687 122.349 119.600 0.103 0.000 2.175 148 M HA -0.071 4.413 4.480 0.007 0.000 0.264 148 M C 2.007 178.342 176.300 0.059 0.000 1.063 148 M CA 0.732 56.105 55.300 0.122 0.000 1.119 148 M CB -1.261 31.384 32.600 0.075 0.000 1.377 148 M HN 0.475 nan 8.290 nan 0.000 0.415 149 A N 0.027 122.860 122.820 0.022 0.000 2.019 149 A HA 0.112 4.436 4.320 0.007 0.000 0.219 149 A C 2.139 179.704 177.584 -0.033 0.000 1.164 149 A CA 1.700 53.726 52.037 -0.018 0.000 0.644 149 A CB -0.613 18.378 19.000 -0.014 0.000 0.805 149 A HN 0.479 nan 8.150 nan 0.000 0.449 150 A N -0.913 121.918 122.820 0.018 0.000 2.345 150 A HA 0.504 4.828 4.320 0.007 0.000 0.225 150 A C 0.963 178.624 177.584 0.129 0.000 1.243 150 A CA 0.273 52.341 52.037 0.052 0.000 0.875 150 A CB -0.089 18.957 19.000 0.076 0.000 0.929 150 A HN 0.310 nan 8.150 nan 0.000 0.502 151 S N -1.324 114.420 115.700 0.075 0.000 2.745 151 S HA 0.729 5.203 4.470 0.007 0.000 0.292 151 S C -1.096 173.461 174.600 -0.072 0.000 1.133 151 S CA -0.202 58.113 58.200 0.191 0.000 0.998 151 S CB 0.552 63.925 63.200 0.289 0.000 1.087 151 S HN 0.321 nan 8.310 nan 0.000 0.551 152 Y N 0.554 120.891 120.300 0.062 0.000 2.499 152 Y HA 0.646 5.213 4.550 0.030 0.000 0.347 152 Y C -0.221 175.743 175.900 0.107 0.000 0.987 152 Y CA -0.973 57.108 58.100 -0.032 0.000 1.044 152 Y CB 1.629 39.981 38.460 -0.180 0.000 1.245 152 Y HN 0.510 nan 8.280 nan 0.000 0.461 153 M N 2.953 122.657 119.600 0.173 0.000 2.243 153 M HA 0.716 5.201 4.480 0.007 0.000 0.324 153 M C -2.153 174.216 176.300 0.114 0.000 1.031 153 M CA -0.673 54.730 55.300 0.172 0.000 0.949 153 M CB 1.243 33.880 32.600 0.062 0.000 1.615 153 M HN 0.305 nan 8.290 nan 0.000 0.430 154 V N 5.274 125.264 119.914 0.127 0.000 2.409 154 V HA 1.005 5.129 4.120 0.007 0.000 0.291 154 V C 0.365 176.510 176.094 0.086 0.000 1.020 154 V CA -0.089 62.268 62.300 0.096 0.000 0.848 154 V CB 0.695 32.569 31.823 0.085 0.000 0.990 154 V HN 1.035 nan 8.190 nan 0.000 0.430 155 G N 3.125 111.965 108.800 0.068 0.000 2.634 155 G HA2 0.560 4.525 3.960 0.007 0.000 0.309 155 G HA3 0.560 4.525 3.960 0.007 0.000 0.309 155 G C -0.845 174.081 174.900 0.044 0.000 1.299 155 G CA 0.213 45.347 45.100 0.056 0.000 0.798 155 G HN 0.575 nan 8.290 nan 0.000 0.490 156 D N -1.095 119.324 120.400 0.032 0.000 2.527 156 D HA 0.222 4.866 4.640 0.007 0.000 0.224 156 D C 0.236 176.547 176.300 0.018 0.000 1.217 156 D CA 0.122 54.136 54.000 0.023 0.000 0.819 156 D CB 0.620 41.426 40.800 0.010 0.000 1.061 156 D HN 0.314 nan 8.370 nan 0.000 0.515 157 K N 0.054 120.466 120.400 0.021 0.000 2.435 157 K HA 0.314 4.638 4.320 0.007 0.000 0.251 157 K C 0.317 176.926 176.600 0.014 0.000 0.954 157 K CA -0.921 55.376 56.287 0.017 0.000 0.820 157 K CB 2.877 35.388 32.500 0.018 0.000 1.292 157 K HN -0.141 nan 8.250 nan 0.000 0.436 158 L N 2.703 123.933 121.223 0.011 0.000 2.043 158 L HA -0.220 4.124 4.340 0.007 0.000 0.212 158 L C 2.029 178.900 176.870 0.002 0.000 1.075 158 L CA 1.965 56.809 54.840 0.006 0.000 0.752 158 L CB -0.344 41.719 42.059 0.006 0.000 0.891 158 L HN 0.786 nan 8.230 nan 0.000 0.432 159 E N -1.238 118.965 120.200 0.007 0.000 2.204 159 E HA -0.239 4.115 4.350 0.007 0.000 0.195 159 E C 1.428 178.026 176.600 -0.003 0.000 0.990 159 E CA 1.435 57.837 56.400 0.004 0.000 0.821 159 E CB -0.701 29.008 29.700 0.015 0.000 0.750 159 E HN 0.590 nan 8.360 nan 0.000 0.477 160 D N 0.967 121.370 120.400 0.004 0.000 2.117 160 D HA -0.090 4.554 4.640 0.007 0.000 0.198 160 D C 2.061 178.349 176.300 -0.020 0.000 0.982 160 D CA 1.046 55.046 54.000 -0.000 0.000 0.828 160 D CB -0.113 40.699 40.800 0.020 0.000 0.967 160 D HN 0.196 nan 8.370 nan 0.000 0.464 161 M N 0.613 120.203 119.600 -0.016 0.000 2.132 161 M HA -0.079 4.405 4.480 0.007 0.000 0.263 161 M C 2.120 178.392 176.300 -0.046 0.000 1.065 161 M CA 1.223 56.506 55.300 -0.028 0.000 1.122 161 M CB -1.026 31.564 32.600 -0.016 0.000 1.365 161 M HN 0.057 nan 8.290 nan 0.000 0.411 162 Q N -0.030 119.746 119.800 -0.040 0.000 2.119 162 Q HA -0.040 4.304 4.340 0.007 0.000 0.201 162 Q C 2.268 178.222 176.000 -0.076 0.000 0.972 162 Q CA 1.554 57.326 55.803 -0.052 0.000 0.847 162 Q CB -0.233 28.482 28.738 -0.039 0.000 0.903 162 Q HN 0.575 nan 8.270 nan 0.000 0.433 163 A N 1.123 123.898 122.820 -0.076 0.000 1.898 163 A HA -0.100 4.224 4.320 0.007 0.000 0.216 163 A C 2.302 179.799 177.584 -0.145 0.000 1.181 163 A CA 1.472 53.445 52.037 -0.108 0.000 0.620 163 A CB -0.748 18.200 19.000 -0.087 0.000 0.819 163 A HN 0.388 nan 8.150 nan 0.000 0.442 164 A N -0.552 122.189 122.820 -0.133 0.000 1.883 164 A HA -0.078 4.246 4.320 0.007 0.000 0.217 164 A C 2.367 179.871 177.584 -0.133 0.000 1.186 164 A CA 1.961 53.907 52.037 -0.151 0.000 0.624 164 A CB -1.188 17.745 19.000 -0.112 0.000 0.822 164 A HN 0.940 nan 8.150 nan 0.000 0.444 165 V N -0.247 119.602 119.914 -0.107 0.000 2.407 165 V HA -0.124 4.000 4.120 0.007 0.000 0.248 165 V C 2.688 178.720 176.094 -0.103 0.000 1.055 165 V CA 2.333 64.576 62.300 -0.096 0.000 1.049 165 V CB -0.789 30.988 31.823 -0.076 0.000 0.662 165 V HN 0.606 nan 8.190 nan 0.000 0.455 166 A N -0.129 122.620 122.820 -0.119 0.000 1.972 166 A HA 0.053 4.377 4.320 0.007 0.000 0.219 166 A C 2.245 179.746 177.584 -0.139 0.000 1.169 166 A CA 1.921 53.877 52.037 -0.136 0.000 0.635 166 A CB -0.782 18.112 19.000 -0.177 0.000 0.810 166 A HN 0.960 nan 8.150 nan 0.000 0.446 167 A N -1.746 120.981 122.820 -0.155 0.000 2.275 167 A HA 0.304 4.628 4.320 0.007 0.000 0.212 167 A C 0.892 178.406 177.584 -0.117 0.000 1.201 167 A CA 0.765 52.707 52.037 -0.158 0.000 0.843 167 A CB -0.471 18.384 19.000 -0.242 0.000 0.873 167 A HN 0.651 nan 8.150 nan 0.000 0.492 168 N N -1.593 117.047 118.700 -0.101 0.000 2.776 168 N HA -0.138 4.606 4.740 0.007 0.000 0.250 168 N C -0.544 174.925 175.510 -0.069 0.000 1.112 168 N CA 0.816 53.821 53.050 -0.074 0.000 0.733 168 N CB -1.952 36.505 38.487 -0.051 0.000 1.097 168 N HN 0.157 nan 8.380 nan 0.000 0.558 169 V N 0.185 120.045 119.914 -0.090 0.000 2.521 169 V HA 0.266 4.390 4.120 0.007 0.000 0.286 169 V C 2.111 178.132 176.094 -0.122 0.000 1.034 169 V CA 0.707 62.966 62.300 -0.068 0.000 1.045 169 V CB 0.915 32.695 31.823 -0.072 0.000 0.974 169 V HN 0.460 nan 8.190 nan 0.000 0.480 170 G N 4.388 113.095 108.800 -0.154 0.000 2.418 170 G HA2 -0.095 3.869 3.960 0.007 0.000 0.217 170 G HA3 -0.095 3.869 3.960 0.007 0.000 0.217 170 G C 0.627 175.325 174.900 -0.337 0.000 1.158 170 G CA 0.828 45.792 45.100 -0.225 0.000 0.771 170 G HN 0.633 nan 8.290 nan 0.000 0.545 171 T N 0.527 114.781 114.554 -0.499 0.000 2.881 171 T HA 0.504 4.858 4.350 0.007 0.000 0.291 171 T C -0.864 173.593 174.700 -0.406 0.000 0.990 171 T CA -0.602 61.128 62.100 -0.616 0.000 0.976 171 T CB 2.154 70.367 68.868 -1.092 0.000 0.970 171 T HN 0.062 nan 8.240 nan 0.000 0.438 172 K N 2.447 122.660 120.400 -0.312 0.000 2.293 172 K HA 0.645 4.969 4.320 0.007 0.000 0.267 172 K C -0.971 175.565 176.600 -0.107 0.000 1.010 172 K CA -0.747 55.448 56.287 -0.153 0.000 0.875 172 K CB 1.735 34.172 32.500 -0.105 0.000 1.106 172 K HN 0.293 nan 8.250 nan 0.000 0.450 173 V N 5.116 125.021 119.914 -0.015 0.000 2.448 173 V HA 0.356 4.481 4.120 0.007 0.000 0.295 173 V C -0.193 175.959 176.094 0.096 0.000 1.025 173 V CA -0.924 61.430 62.300 0.090 0.000 0.859 173 V CB 1.344 33.259 31.823 0.152 0.000 0.988 173 V HN 0.649 nan 8.190 nan 0.000 0.431 174 L N 5.128 126.418 121.223 0.112 0.000 2.360 174 L HA 0.748 5.092 4.340 0.007 0.000 0.271 174 L C -0.138 176.786 176.870 0.090 0.000 1.057 174 L CA -0.685 54.205 54.840 0.083 0.000 0.803 174 L CB 1.955 44.055 42.059 0.069 0.000 1.207 174 L HN 0.630 nan 8.230 nan 0.000 0.445 175 V N 0.047 120.000 119.914 0.064 0.000 2.960 175 V HA 0.526 4.650 4.120 0.007 0.000 0.315 175 V C 0.301 176.415 176.094 0.033 0.000 1.087 175 V CA -0.893 61.439 62.300 0.052 0.000 0.982 175 V CB 1.920 33.771 31.823 0.047 0.000 1.039 175 V HN 0.725 nan 8.190 nan 0.000 0.437 176 R N 0.354 120.869 120.500 0.025 0.000 2.359 176 R HA 0.133 4.478 4.340 0.007 0.000 0.231 176 R C 1.308 177.609 176.300 0.002 0.000 0.913 176 R CA 0.718 56.826 56.100 0.013 0.000 1.075 176 R CB 0.162 30.470 30.300 0.013 0.000 1.087 176 R HN 0.982 nan 8.270 nan 0.000 0.515 177 T N -2.925 111.629 114.554 -0.001 0.000 3.169 177 T HA 0.188 4.543 4.350 0.007 0.000 0.250 177 T C 0.974 175.651 174.700 -0.038 0.000 1.111 177 T CA 0.138 62.228 62.100 -0.017 0.000 1.010 177 T CB 0.682 69.542 68.868 -0.013 0.000 0.984 177 T HN 0.211 nan 8.240 nan 0.000 0.537 178 G N 0.757 109.540 108.800 -0.029 0.000 3.286 178 G HA2 0.617 4.581 3.960 0.007 0.000 0.166 178 G HA3 0.617 4.581 3.960 0.007 0.000 0.166 178 G C -0.207 174.671 174.900 -0.036 0.000 1.155 178 G CA -0.425 44.650 45.100 -0.042 0.000 0.871 178 G HN 0.540 nan 8.290 nan 0.000 0.637 179 K N 0.599 120.981 120.400 -0.031 0.000 2.380 179 K HA 0.505 4.830 4.320 0.007 0.000 0.267 179 K C -2.342 174.250 176.600 -0.013 0.000 0.990 179 K CA -0.956 55.315 56.287 -0.025 0.000 0.946 179 K CB -0.983 31.504 32.500 -0.022 0.000 0.937 179 K HN 0.398 nan 8.250 nan 0.000 0.491 180 P HA 0.094 nan 4.420 nan 0.000 0.264 180 P C -0.234 177.067 177.300 0.002 0.000 1.193 180 P CA -0.266 62.832 63.100 -0.004 0.000 0.763 180 P CB -0.139 31.559 31.700 -0.003 0.000 0.810 181 I N 0.379 120.952 120.570 0.006 0.000 2.529 181 I HA 0.412 4.586 4.170 0.007 0.000 0.284 181 I C 0.457 176.580 176.117 0.011 0.000 1.082 181 I CA -0.060 61.247 61.300 0.011 0.000 1.406 181 I CB 0.265 38.276 38.000 0.017 0.000 1.405 181 I HN 0.273 nan 8.210 nan 0.000 0.548 182 T N 2.331 116.892 114.554 0.012 0.000 2.929 182 T HA 0.558 4.913 4.350 0.007 0.000 0.284 182 T C -1.929 172.779 174.700 0.013 0.000 1.014 182 T CA -1.900 60.207 62.100 0.011 0.000 1.051 182 T CB 1.551 70.425 68.868 0.010 0.000 1.028 182 T HN 0.453 nan 8.240 nan 0.000 0.485 183 P HA -0.082 nan 4.420 nan 0.000 0.216 183 P C 1.153 178.460 177.300 0.012 0.000 1.150 183 P CA 1.030 64.138 63.100 0.012 0.000 0.843 183 P CB 0.115 31.822 31.700 0.010 0.000 0.787 184 E N -0.320 119.886 120.200 0.010 0.000 2.072 184 E HA -0.118 4.237 4.350 0.007 0.000 0.191 184 E C 2.173 178.778 176.600 0.008 0.000 0.985 184 E CA 1.485 57.889 56.400 0.008 0.000 0.801 184 E CB -1.308 28.396 29.700 0.006 0.000 0.750 184 E HN 0.125 nan 8.360 nan 0.000 0.452 185 A N 1.090 123.917 122.820 0.011 0.000 1.883 185 A HA -0.288 4.036 4.320 0.007 0.000 0.217 185 A C 2.070 179.665 177.584 0.018 0.000 1.186 185 A CA 1.871 53.916 52.037 0.013 0.000 0.624 185 A CB -0.611 18.398 19.000 0.016 0.000 0.822 185 A HN 0.234 nan 8.150 nan 0.000 0.444 186 E N -0.255 119.958 120.200 0.022 0.000 2.085 186 E HA -0.213 4.142 4.350 0.007 0.000 0.194 186 E C 1.811 178.427 176.600 0.027 0.000 0.994 186 E CA 1.195 57.613 56.400 0.030 0.000 0.801 186 E CB -0.227 29.490 29.700 0.029 0.000 0.743 186 E HN 0.562 nan 8.360 nan 0.000 0.453 187 N N 0.498 119.209 118.700 0.018 0.000 2.149 187 N HA -0.158 4.587 4.740 0.007 0.000 0.188 187 N C 1.461 176.977 175.510 0.009 0.000 1.019 187 N CA 1.357 54.415 53.050 0.014 0.000 0.857 187 N CB -0.229 38.263 38.487 0.008 0.000 0.997 187 N HN 0.133 nan 8.380 nan 0.000 0.426 188 A N -0.296 122.527 122.820 0.005 0.000 2.178 188 A HA 0.476 4.800 4.320 0.007 0.000 0.211 188 A C 1.019 178.599 177.584 -0.007 0.000 1.157 188 A CA 0.280 52.314 52.037 -0.006 0.000 0.780 188 A CB -0.077 18.916 19.000 -0.011 0.000 0.828 188 A HN 0.278 nan 8.150 nan 0.000 0.476 189 A N -0.327 122.499 122.820 0.011 0.000 2.293 189 A HA 0.506 4.830 4.320 0.007 0.000 0.302 189 A C 0.367 177.969 177.584 0.029 0.000 1.119 189 A CA -0.243 51.805 52.037 0.017 0.000 0.823 189 A CB 0.499 19.529 19.000 0.049 0.000 1.097 189 A HN 0.228 nan 8.150 nan 0.000 0.491 190 D N -0.200 120.201 120.400 0.002 0.000 2.202 190 D HA 0.021 4.665 4.640 0.007 0.000 0.214 190 D C -0.365 176.119 176.300 0.307 0.000 0.967 190 D CA 1.229 55.253 54.000 0.041 0.000 0.871 190 D CB 0.098 40.780 40.800 -0.197 0.000 1.020 190 D HN 0.589 nan 8.370 nan 0.000 0.474 191 W N 0.740 122.061 121.300 0.036 0.000 2.761 191 W HA 0.508 5.183 4.660 0.026 0.000 0.340 191 W C -0.664 175.873 176.519 0.032 0.000 1.072 191 W CA -1.005 56.363 57.345 0.039 0.000 1.215 191 W CB 1.001 30.496 29.460 0.058 0.000 1.420 191 W HN -0.461 nan 8.180 nan 0.000 0.519 192 V N 4.494 124.558 119.914 0.251 0.000 2.443 192 V HA 0.448 4.572 4.120 0.007 0.000 0.293 192 V C -0.135 176.022 176.094 0.106 0.000 1.021 192 V CA -0.787 61.603 62.300 0.150 0.000 0.848 192 V CB 0.999 32.877 31.823 0.093 0.000 0.998 192 V HN 0.355 nan 8.190 nan 0.000 0.424 193 L N 3.164 124.453 121.223 0.109 0.000 2.322 193 L HA 0.593 4.937 4.340 0.007 0.000 0.269 193 L C 1.191 178.086 176.870 0.041 0.000 1.012 193 L CA -0.822 54.056 54.840 0.064 0.000 0.815 193 L CB 1.566 43.677 42.059 0.085 0.000 1.295 193 L HN 0.440 nan 8.230 nan 0.000 0.438 194 N N 0.112 118.824 118.700 0.020 0.000 2.166 194 N HA -0.096 4.649 4.740 0.007 0.000 0.186 194 N C 0.438 175.960 175.510 0.020 0.000 1.019 194 N CA 0.949 54.008 53.050 0.015 0.000 0.856 194 N CB 0.164 38.654 38.487 0.005 0.000 0.993 194 N HN 0.640 nan 8.380 nan 0.000 0.426 195 S N -1.579 114.135 115.700 0.024 0.000 2.587 195 S HA 0.226 4.700 4.470 0.007 0.000 0.269 195 S C 0.278 174.898 174.600 0.032 0.000 1.154 195 S CA -0.738 57.477 58.200 0.026 0.000 0.824 195 S CB 0.410 63.621 63.200 0.019 0.000 1.118 195 S HN -0.063 nan 8.310 nan 0.000 0.462 196 L N 3.127 124.371 121.223 0.035 0.000 2.187 196 L HA 0.208 4.552 4.340 0.007 0.000 0.213 196 L C 2.518 179.398 176.870 0.016 0.000 1.100 196 L CA 2.782 57.641 54.840 0.031 0.000 0.765 196 L CB -1.226 40.856 42.059 0.040 0.000 0.904 196 L HN 0.929 nan 8.230 nan 0.000 0.437 197 A N -1.009 121.822 122.820 0.017 0.000 2.024 197 A HA -0.217 4.107 4.320 0.007 0.000 0.220 197 A C 1.895 179.478 177.584 -0.002 0.000 1.164 197 A CA 1.895 53.937 52.037 0.008 0.000 0.643 197 A CB -0.670 18.337 19.000 0.011 0.000 0.806 197 A HN 0.590 nan 8.150 nan 0.000 0.451 198 D N -0.822 119.579 120.400 0.001 0.000 2.355 198 D HA -0.009 4.635 4.640 0.007 0.000 0.218 198 D C 1.643 177.936 176.300 -0.011 0.000 1.004 198 D CA 0.367 54.361 54.000 -0.009 0.000 0.880 198 D CB 0.081 40.875 40.800 -0.009 0.000 0.911 198 D HN 0.400 nan 8.370 nan 0.000 0.528 199 L N 1.453 122.674 121.223 -0.003 0.000 2.027 199 L HA -0.024 4.320 4.340 0.007 0.000 0.206 199 L C -0.937 175.904 176.870 -0.049 0.000 1.074 199 L CA 1.871 56.707 54.840 -0.008 0.000 0.745 199 L CB -1.179 40.854 42.059 -0.044 0.000 0.898 199 L HN -0.101 nan 8.230 nan 0.000 0.433 200 P HA -0.229 nan 4.420 nan 0.000 0.215 200 P C 1.456 178.747 177.300 -0.015 0.000 1.157 200 P CA 1.434 64.509 63.100 -0.041 0.000 0.874 200 P CB -0.001 31.686 31.700 -0.021 0.000 0.790 201 Q N -0.090 119.698 119.800 -0.020 0.000 2.096 201 Q HA -0.153 4.191 4.340 0.007 0.000 0.204 201 Q C 2.061 178.036 176.000 -0.041 0.000 0.982 201 Q CA 2.157 57.945 55.803 -0.024 0.000 0.850 201 Q CB -1.255 27.463 28.738 -0.032 0.000 0.901 201 Q HN 0.106 nan 8.270 nan 0.000 0.422 202 A N 0.083 122.862 122.820 -0.068 0.000 1.902 202 A HA -0.149 4.175 4.320 0.007 0.000 0.217 202 A C 2.096 179.661 177.584 -0.032 0.000 1.181 202 A CA 1.547 53.488 52.037 -0.160 0.000 0.623 202 A CB -0.707 18.132 19.000 -0.269 0.000 0.818 202 A HN 0.496 nan 8.150 nan 0.000 0.443 203 I N -0.820 119.810 120.570 0.098 0.000 2.202 203 I HA -0.242 3.932 4.170 0.007 0.000 0.242 203 I C 2.444 178.654 176.117 0.156 0.000 1.091 203 I CA 1.517 62.932 61.300 0.192 0.000 1.368 203 I CB -0.335 37.685 38.000 0.035 0.000 1.058 203 I HN 0.252 nan 8.210 nan 0.000 0.410 204 K N 1.057 121.510 120.400 0.089 0.000 2.113 204 K HA -0.222 4.102 4.320 0.007 0.000 0.208 204 K C 2.043 178.681 176.600 0.063 0.000 1.047 204 K CA 1.557 57.888 56.287 0.075 0.000 0.928 204 K CB -0.111 32.415 32.500 0.043 0.000 0.716 204 K HN 0.251 nan 8.250 nan 0.000 0.446 205 K N 0.590 121.013 120.400 0.039 0.000 2.283 205 K HA -0.123 4.201 4.320 0.007 0.000 0.202 205 K C 2.047 178.677 176.600 0.049 0.000 1.048 205 K CA 0.953 57.252 56.287 0.019 0.000 0.948 205 K CB 0.092 32.572 32.500 -0.033 0.000 0.742 205 K HN 0.249 nan 8.250 nan 0.000 0.458 206 Q N 0.535 120.400 119.800 0.109 0.000 2.167 206 Q HA -0.117 4.227 4.340 0.007 0.000 0.202 206 Q C 0.288 176.364 176.000 0.126 0.000 0.970 206 Q CA 0.546 56.444 55.803 0.158 0.000 0.855 206 Q CB 0.011 28.921 28.738 0.286 0.000 0.911 206 Q HN 0.268 nan 8.270 nan 0.000 0.438 207 Q N 0.000 119.868 119.800 0.114 0.000 2.315 207 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 207 Q CA 0.000 55.855 55.803 0.087 0.000 1.022 207 Q CB 0.000 28.774 28.738 0.060 0.000 1.108 207 Q HN 0.000 nan 8.270 nan 0.000 0.481