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 1xo1_1_A DATA FIRST_RESID 19 DATA SEQUENCE RRNLMIVDGT NLGFRFXXXX XXXPFASSYV STIQSLAKSY SARTTIVLGD DATA SEQUENCE KGKSVFRLEH LPEYAXXXXX XXXXXXXXXX XXXXXFFEYL KDAFELCKTT DATA SEQUENCE FPTFTIRGVE ADDMAAYIVK LIGHLYDHVW LISTDGDWDT LLTDKVSRFS DATA SEQUENCE FTTRREYHLR DMYEHHNVDD VEQFISLKAI MGDLGDNIRG VEGIGAKRGY DATA SEQUENCE NIIREFGNVL DIIDQLPLPG KQKYIQNLNA SEELLFRNLI LVDLPTYCVD DATA SEQUENCE AIAAVGQDVL DKFTKDILEI AE 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 19 R HA 0.000 nan 4.340 nan 0.000 0.208 19 R C 0.000 176.379 176.300 0.132 0.000 0.893 19 R CA 0.000 56.162 56.100 0.103 0.000 0.921 19 R CB 0.000 30.346 30.300 0.077 0.000 0.687 20 R N -0.002 120.596 120.500 0.163 0.000 2.549 20 R HA 0.428 4.768 4.340 0.000 0.000 0.399 20 R C -0.456 176.033 176.300 0.315 0.000 0.964 20 R CA -0.573 55.649 56.100 0.203 0.000 1.173 20 R CB 0.442 30.828 30.300 0.143 0.000 1.535 20 R HN -0.071 nan 8.270 nan 0.000 0.551 21 N N 1.125 120.015 118.700 0.317 0.000 2.483 21 N HA 0.378 5.118 4.740 0.000 0.000 0.285 21 N C -1.377 174.218 175.510 0.140 0.000 1.210 21 N CA -0.778 52.465 53.050 0.322 0.000 0.931 21 N CB 1.714 40.414 38.487 0.355 0.000 1.220 21 N HN 0.021 nan 8.380 nan 0.000 0.542 22 L N 0.446 121.582 121.223 -0.145 0.000 2.329 22 L HA 0.623 4.964 4.340 0.000 0.000 0.279 22 L C -0.872 175.920 176.870 -0.130 0.000 1.014 22 L CA -0.342 54.184 54.840 -0.524 0.000 0.814 22 L CB 1.235 42.637 42.059 -1.096 0.000 1.257 22 L HN 0.552 nan 8.230 nan 0.000 0.424 23 M N 5.899 125.453 119.600 -0.077 0.000 2.253 23 M HA 0.590 5.070 4.480 0.000 0.000 0.314 23 M C -1.726 174.587 176.300 0.021 0.000 1.019 23 M CA -0.344 54.970 55.300 0.023 0.000 0.932 23 M CB 1.309 33.929 32.600 0.034 0.000 1.606 23 M HN 0.592 nan 8.290 nan 0.000 0.430 24 I N 5.340 125.964 120.570 0.091 0.000 2.389 24 I HA 0.419 4.589 4.170 0.000 0.000 0.288 24 I C -0.924 175.334 176.117 0.234 0.000 0.999 24 I CA -0.980 60.421 61.300 0.167 0.000 1.129 24 I CB 1.882 39.996 38.000 0.190 0.000 1.288 24 I HN 0.356 nan 8.210 nan 0.000 0.444 25 V N 4.547 124.588 119.914 0.211 0.000 2.427 25 V HA 0.187 4.308 4.120 0.000 0.000 0.286 25 V C -0.088 176.147 176.094 0.236 0.000 1.034 25 V CA -0.504 61.898 62.300 0.171 0.000 0.893 25 V CB 1.759 33.629 31.823 0.080 0.000 0.982 25 V HN 0.620 nan 8.190 nan 0.000 0.452 26 D N 3.901 124.335 120.400 0.056 0.000 2.483 26 D HA 0.245 4.885 4.640 0.000 0.000 0.220 26 D C 1.304 177.693 176.300 0.147 0.000 1.173 26 D CA 0.481 54.474 54.000 -0.011 0.000 0.964 26 D CB 1.106 41.522 40.800 -0.639 0.000 1.046 26 D HN 0.610 nan 8.370 nan 0.000 0.517 27 G N 2.352 111.355 108.800 0.339 0.000 2.514 27 G HA2 -0.336 3.624 3.960 0.000 0.000 0.217 27 G HA3 -0.336 3.624 3.960 0.000 0.000 0.217 27 G C 1.456 176.635 174.900 0.465 0.000 1.198 27 G CA 1.349 46.730 45.100 0.468 0.000 0.780 27 G HN 0.491 nan 8.290 nan 0.000 0.565 28 T N 0.954 115.798 114.554 0.483 0.000 2.746 28 T HA -0.182 4.168 4.350 0.000 0.000 0.267 28 T C 2.201 176.953 174.700 0.086 0.000 1.039 28 T CA 1.228 63.490 62.100 0.270 0.000 1.142 28 T CB -0.387 68.652 68.868 0.285 0.000 0.866 28 T HN 0.414 nan 8.240 nan 0.000 0.444 29 N N 1.088 119.923 118.700 0.224 0.000 2.104 29 N HA -0.130 4.610 4.740 0.000 0.000 0.190 29 N C 2.000 177.626 175.510 0.193 0.000 1.024 29 N CA 1.172 54.375 53.050 0.254 0.000 0.853 29 N CB -0.267 38.257 38.487 0.062 0.000 1.008 29 N HN 0.251 nan 8.380 nan 0.000 0.424 30 L N 1.260 122.578 121.223 0.160 0.000 2.141 30 L HA 0.066 4.406 4.340 0.000 0.000 0.209 30 L C 2.294 179.325 176.870 0.267 0.000 1.094 30 L CA 1.820 56.747 54.840 0.145 0.000 0.763 30 L CB -1.105 40.982 42.059 0.047 0.000 0.908 30 L HN 0.186 nan 8.230 nan 0.000 0.437 31 G N -1.134 107.851 108.800 0.309 0.000 2.432 31 G HA2 -0.285 3.676 3.960 0.000 0.000 0.219 31 G HA3 -0.285 3.676 3.960 0.000 0.000 0.219 31 G C 1.254 176.240 174.900 0.145 0.000 1.135 31 G CA 0.690 45.956 45.100 0.275 0.000 0.767 31 G HN 0.413 nan 8.290 nan 0.000 0.550 32 F N 0.940 120.997 119.950 0.179 0.000 2.546 32 F HA 0.145 4.672 4.527 0.000 0.000 0.298 32 F C 2.539 178.231 175.800 -0.179 0.000 1.120 32 F CA 0.308 58.244 58.000 -0.106 0.000 1.456 32 F CB 0.093 39.054 39.000 -0.066 0.000 1.088 32 F HN -0.004 nan 8.300 nan 0.000 0.572 33 R N -0.835 119.656 120.500 -0.015 0.000 2.200 33 R HA 0.046 4.387 4.340 0.000 0.000 0.208 33 R C 0.475 176.514 176.300 -0.434 0.000 1.033 33 R CA 0.313 56.260 56.100 -0.254 0.000 1.000 33 R CB -0.577 29.466 30.300 -0.428 0.000 0.906 33 R HN 0.189 nan 8.270 nan 0.000 0.462 43 F N -1.659 118.063 119.950 -0.378 0.000 2.798 43 F HA 0.679 5.206 4.527 0.000 0.000 0.328 43 F C 1.452 177.019 175.800 -0.389 0.000 1.098 43 F CA 0.164 57.982 58.000 -0.303 0.000 1.172 43 F CB -0.669 38.162 39.000 -0.282 0.000 1.072 43 F HN 0.290 nan 8.300 nan 0.000 0.555 44 A N 1.027 123.522 122.820 -0.542 0.000 1.892 44 A HA -0.191 4.129 4.320 0.000 0.000 0.218 44 A C 2.350 179.844 177.584 -0.150 0.000 1.188 44 A CA 2.561 54.358 52.037 -0.399 0.000 0.631 44 A CB -1.235 17.517 19.000 -0.413 0.000 0.822 44 A HN 0.440 nan 8.150 nan 0.000 0.447 45 S N 0.025 115.652 115.700 -0.121 0.000 2.356 45 S HA -0.126 4.344 4.470 0.000 0.000 0.223 45 S C 2.270 176.883 174.600 0.022 0.000 1.032 45 S CA 1.506 59.682 58.200 -0.040 0.000 1.005 45 S CB -0.390 62.784 63.200 -0.043 0.000 0.867 45 S HN 0.651 nan 8.310 nan 0.000 0.449 46 S N 0.350 116.071 115.700 0.035 0.000 2.399 46 S HA -0.097 4.373 4.470 0.000 0.000 0.231 46 S C 1.578 176.256 174.600 0.131 0.000 1.022 46 S CA 1.085 59.361 58.200 0.127 0.000 0.983 46 S CB -0.422 62.930 63.200 0.252 0.000 0.803 46 S HN 0.609 nan 8.310 nan 0.000 0.480 47 Y N 2.267 122.421 120.300 -0.244 0.000 2.114 47 Y HA -0.162 4.389 4.550 0.001 0.000 0.284 47 Y C 2.256 178.143 175.900 -0.022 0.000 1.143 47 Y CA 1.357 59.285 58.100 -0.288 0.000 1.135 47 Y CB -0.488 37.727 38.460 -0.408 0.000 0.980 47 Y HN 0.027 nan 8.280 nan 0.000 0.499 48 V N -0.826 119.221 119.914 0.221 0.000 2.427 48 V HA -0.255 3.865 4.120 0.000 0.000 0.248 48 V C 2.344 178.556 176.094 0.197 0.000 1.051 48 V CA 1.995 64.433 62.300 0.230 0.000 1.048 48 V CB -0.786 31.151 31.823 0.190 0.000 0.666 48 V HN 0.372 nan 8.190 nan 0.000 0.456 49 S N -0.292 115.488 115.700 0.133 0.000 2.383 49 S HA -0.181 4.289 4.470 0.000 0.000 0.227 49 S C 2.109 176.781 174.600 0.120 0.000 1.026 49 S CA 1.825 60.096 58.200 0.118 0.000 0.981 49 S CB -0.351 62.902 63.200 0.089 0.000 0.818 49 S HN 0.669 nan 8.310 nan 0.000 0.472 50 T N 2.630 117.253 114.554 0.116 0.000 2.746 50 T HA 0.019 4.369 4.350 0.000 0.000 0.267 50 T C 1.710 176.473 174.700 0.105 0.000 1.039 50 T CA 1.080 63.247 62.100 0.111 0.000 1.142 50 T CB -0.368 68.560 68.868 0.099 0.000 0.866 50 T HN 0.332 nan 8.240 nan 0.000 0.444 51 I N 0.942 121.543 120.570 0.052 0.000 2.252 51 I HA -0.183 3.987 4.170 0.000 0.000 0.245 51 I C 2.769 178.917 176.117 0.052 0.000 1.102 51 I CA 1.257 62.549 61.300 -0.012 0.000 1.385 51 I CB -0.450 37.461 38.000 -0.148 0.000 1.064 51 I HN 0.290 nan 8.210 nan 0.000 0.414 52 Q N -0.075 119.873 119.800 0.247 0.000 2.124 52 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 52 Q C 2.399 178.488 176.000 0.148 0.000 0.977 52 Q CA 1.835 57.833 55.803 0.325 0.000 0.850 52 Q CB -0.232 28.669 28.738 0.272 0.000 0.901 52 Q HN 0.404 nan 8.270 nan 0.000 0.429 53 S N 0.410 116.168 115.700 0.097 0.000 2.383 53 S HA -0.057 4.413 4.470 0.000 0.000 0.227 53 S C 1.870 176.461 174.600 -0.014 0.000 1.026 53 S CA 0.641 58.863 58.200 0.037 0.000 0.981 53 S CB -0.035 63.190 63.200 0.041 0.000 0.818 53 S HN 0.274 nan 8.310 nan 0.000 0.472 54 L N 1.009 122.243 121.223 0.019 0.000 2.109 54 L HA 0.061 4.401 4.340 0.000 0.000 0.207 54 L C 2.923 179.801 176.870 0.014 0.000 1.086 54 L CA 1.060 55.899 54.840 -0.001 0.000 0.760 54 L CB -0.607 41.517 42.059 0.109 0.000 0.910 54 L HN 0.380 nan 8.230 nan 0.000 0.437 55 A N -0.034 122.802 122.820 0.026 0.000 1.972 55 A HA -0.230 4.090 4.320 0.000 0.000 0.219 55 A C 2.408 180.014 177.584 0.037 0.000 1.169 55 A CA 1.774 53.839 52.037 0.047 0.000 0.635 55 A CB -0.361 18.685 19.000 0.077 0.000 0.810 55 A HN 0.327 nan 8.150 nan 0.000 0.446 56 K N 0.303 120.705 120.400 0.004 0.000 2.007 56 K HA -0.129 4.191 4.320 0.000 0.000 0.206 56 K C 2.306 178.837 176.600 -0.114 0.000 1.047 56 K CA 1.728 57.998 56.287 -0.028 0.000 0.937 56 K CB -0.236 32.248 32.500 -0.026 0.000 0.718 56 K HN 0.573 nan 8.250 nan 0.000 0.438 57 S N -0.599 114.964 115.700 -0.229 0.000 2.447 57 S HA -0.129 4.341 4.470 0.000 0.000 0.233 57 S C 1.330 175.562 174.600 -0.613 0.000 1.006 57 S CA 0.666 58.604 58.200 -0.437 0.000 0.957 57 S CB -0.299 62.542 63.200 -0.598 0.000 0.773 57 S HN 0.359 nan 8.310 nan 0.000 0.507 58 Y N 1.610 121.735 120.300 -0.292 0.000 2.555 58 Y HA 0.484 5.034 4.550 0.000 0.000 0.259 58 Y C 1.263 177.083 175.900 -0.134 0.000 1.179 58 Y CA -0.877 56.999 58.100 -0.374 0.000 1.230 58 Y CB -0.346 37.799 38.460 -0.525 0.000 1.146 58 Y HN 0.306 nan 8.280 nan 0.000 0.526 59 S N 0.769 116.484 115.700 0.025 0.000 3.559 59 S HA -0.236 4.234 4.470 0.000 0.000 0.369 59 S C 0.218 174.899 174.600 0.134 0.000 0.987 59 S CA 0.180 58.424 58.200 0.073 0.000 1.187 59 S CB -1.298 61.947 63.200 0.076 0.000 0.914 59 S HN 0.528 nan 8.310 nan 0.000 0.480 60 A N 1.752 124.650 122.820 0.130 0.000 2.302 60 A HA 0.552 4.873 4.320 0.000 0.000 0.295 60 A C 1.061 178.736 177.584 0.153 0.000 1.235 60 A CA -0.009 52.112 52.037 0.140 0.000 0.876 60 A CB 0.274 19.334 19.000 0.101 0.000 1.133 60 A HN 0.845 nan 8.150 nan 0.000 0.533 61 R N 1.372 121.990 120.500 0.196 0.000 2.299 61 R HA 0.093 4.433 4.340 0.000 0.000 0.197 61 R C -0.528 175.907 176.300 0.226 0.000 0.971 61 R CA 0.949 57.172 56.100 0.206 0.000 1.030 61 R CB 0.001 30.434 30.300 0.221 0.000 0.932 61 R HN 0.429 nan 8.270 nan 0.000 0.477 62 T N 0.521 115.192 114.554 0.196 0.000 2.971 62 T HA 0.309 4.659 4.350 0.000 0.000 0.304 62 T C -1.228 173.508 174.700 0.061 0.000 1.038 62 T CA -0.559 61.635 62.100 0.158 0.000 1.007 62 T CB 2.310 71.283 68.868 0.176 0.000 1.055 62 T HN -0.029 nan 8.240 nan 0.000 0.451 63 T N 3.471 118.089 114.554 0.106 0.000 2.841 63 T HA 0.637 4.988 4.350 0.000 0.000 0.285 63 T C -0.586 174.166 174.700 0.086 0.000 0.991 63 T CA -0.499 61.601 62.100 0.001 0.000 0.966 63 T CB 0.647 69.369 68.868 -0.242 0.000 0.962 63 T HN 0.458 nan 8.240 nan 0.000 0.438 64 I N 3.151 123.778 120.570 0.095 0.000 2.439 64 I HA 0.414 4.584 4.170 0.000 0.000 0.285 64 I C -0.497 175.768 176.117 0.246 0.000 1.021 64 I CA -1.081 60.364 61.300 0.241 0.000 1.091 64 I CB 1.939 40.099 38.000 0.268 0.000 1.242 64 I HN 0.265 nan 8.210 nan 0.000 0.439 65 V N 7.245 127.338 119.914 0.298 0.000 2.407 65 V HA 0.428 4.548 4.120 0.000 0.000 0.278 65 V C 0.178 176.554 176.094 0.470 0.000 1.037 65 V CA -0.409 62.087 62.300 0.325 0.000 0.900 65 V CB 1.468 33.475 31.823 0.307 0.000 0.983 65 V HN 0.484 nan 8.190 nan 0.000 0.459 66 L N 3.881 125.390 121.223 0.477 0.000 2.330 66 L HA 0.934 5.274 4.340 0.000 0.000 0.271 66 L C 0.559 177.726 176.870 0.495 0.000 1.013 66 L CA -0.346 54.778 54.840 0.475 0.000 0.816 66 L CB 2.036 44.361 42.059 0.444 0.000 1.287 66 L HN 0.770 nan 8.230 nan 0.000 0.435 67 G N -0.214 108.754 108.800 0.279 0.000 2.619 67 G HA2 0.459 4.419 3.960 0.000 0.000 0.296 67 G HA3 0.459 4.419 3.960 0.000 0.000 0.296 67 G C -1.765 173.159 174.900 0.040 0.000 1.334 67 G CA -0.426 44.710 45.100 0.061 0.000 0.934 67 G HN 0.468 nan 8.290 nan 0.000 0.476 68 D N 0.549 120.984 120.400 0.058 0.000 2.280 68 D HA 0.333 4.973 4.640 0.000 0.000 0.236 68 D C -0.483 175.828 176.300 0.018 0.000 1.082 68 D CA 0.092 54.146 54.000 0.089 0.000 0.834 68 D CB 2.421 43.331 40.800 0.184 0.000 1.100 68 D HN 0.306 nan 8.370 nan 0.000 0.486 69 K N 1.751 122.154 120.400 0.004 0.000 2.507 69 K HA 0.498 4.818 4.320 0.000 0.000 0.252 69 K C 0.207 176.812 176.600 0.009 0.000 0.943 69 K CA -0.321 55.955 56.287 -0.018 0.000 0.808 69 K CB 1.558 34.024 32.500 -0.057 0.000 1.142 69 K HN 0.603 nan 8.250 nan 0.000 0.426 70 G N 2.996 111.803 108.800 0.012 0.000 2.645 70 G HA2 -0.264 3.696 3.960 0.000 0.000 0.239 70 G HA3 -0.264 3.696 3.960 0.000 0.000 0.239 70 G C -1.191 173.739 174.900 0.050 0.000 1.331 70 G CA -0.444 44.668 45.100 0.020 0.000 0.890 70 G HN 0.560 nan 8.290 nan 0.000 0.572 71 K N -0.429 120.006 120.400 0.058 0.000 2.259 71 K HA 0.623 4.943 4.320 0.000 0.000 0.249 71 K C 0.279 176.943 176.600 0.107 0.000 0.942 71 K CA -0.034 56.312 56.287 0.099 0.000 0.816 71 K CB 1.898 34.455 32.500 0.096 0.000 1.155 71 K HN 0.690 nan 8.250 nan 0.000 0.428 72 S N 2.012 117.808 115.700 0.159 0.000 2.752 72 S HA -0.030 4.440 4.470 0.000 0.000 0.329 72 S C 1.308 175.953 174.600 0.074 0.000 1.204 72 S CA -0.442 57.827 58.200 0.114 0.000 1.252 72 S CB -0.323 62.941 63.200 0.106 0.000 1.053 72 S HN 0.461 nan 8.310 nan 0.000 0.533 73 V N 6.799 126.755 119.914 0.070 0.000 2.287 73 V HA -0.157 3.964 4.120 0.000 0.000 0.248 73 V C 1.804 177.940 176.094 0.069 0.000 1.053 73 V CA 2.276 64.611 62.300 0.058 0.000 1.027 73 V CB -1.029 30.828 31.823 0.055 0.000 0.646 73 V HN 0.953 nan 8.190 nan 0.000 0.447 74 F N 1.160 121.080 119.950 -0.049 0.000 2.126 74 F HA -0.198 4.329 4.527 0.001 0.000 0.299 74 F C 2.557 178.333 175.800 -0.039 0.000 1.096 74 F CA 1.837 59.818 58.000 -0.032 0.000 1.255 74 F CB -0.205 38.755 39.000 -0.066 0.000 0.997 74 F HN -0.006 nan 8.300 nan 0.000 0.479 75 R N -0.230 120.182 120.500 -0.147 0.000 2.119 75 R HA -0.003 4.338 4.340 0.000 0.000 0.222 75 R C 2.267 178.398 176.300 -0.282 0.000 1.088 75 R CA 1.117 56.962 56.100 -0.426 0.000 0.984 75 R CB -0.413 29.321 30.300 -0.944 0.000 0.884 75 R HN 0.360 nan 8.270 nan 0.000 0.447 76 L N 1.363 122.509 121.223 -0.127 0.000 2.093 76 L HA -0.160 4.180 4.340 0.000 0.000 0.208 76 L C 2.362 179.186 176.870 -0.077 0.000 1.085 76 L CA 1.353 56.177 54.840 -0.025 0.000 0.755 76 L CB -0.383 41.694 42.059 0.032 0.000 0.904 76 L HN 0.319 nan 8.230 nan 0.000 0.435 77 E N -1.359 118.759 120.200 -0.137 0.000 2.347 77 E HA -0.193 4.158 4.350 0.000 0.000 0.196 77 E C 1.515 177.900 176.600 -0.358 0.000 1.008 77 E CA 0.899 57.165 56.400 -0.223 0.000 0.852 77 E CB -0.127 29.425 29.700 -0.247 0.000 0.783 77 E HN 0.619 nan 8.360 nan 0.000 0.505 78 H N -0.082 118.809 119.070 -0.298 0.000 2.604 78 H HA 0.331 4.887 4.556 0.001 0.000 0.273 78 H C 0.365 175.582 175.328 -0.186 0.000 0.971 78 H CA 0.240 56.112 56.048 -0.293 0.000 1.249 78 H CB 1.288 30.774 29.762 -0.460 0.000 1.449 78 H HN 0.075 nan 8.280 nan 0.000 0.512 79 L N 1.920 123.120 121.223 -0.039 0.000 2.563 79 L HA 0.217 4.557 4.340 0.000 0.000 0.259 79 L C -2.322 174.570 176.870 0.036 0.000 1.034 79 L CA -1.643 53.200 54.840 0.005 0.000 0.899 79 L CB 2.292 44.374 42.059 0.039 0.000 1.159 79 L HN -0.147 nan 8.230 nan 0.000 0.456 80 P HA -0.187 nan 4.420 nan 0.000 0.218 80 P C 0.789 178.118 177.300 0.048 0.000 1.146 80 P CA 1.121 64.233 63.100 0.019 0.000 0.813 80 P CB 0.243 31.941 31.700 -0.003 0.000 0.778 81 E N -1.573 118.660 120.200 0.055 0.000 2.444 81 E HA -0.060 4.290 4.350 0.000 0.000 0.191 81 E C -0.071 176.571 176.600 0.069 0.000 1.041 81 E CA -0.724 55.704 56.400 0.046 0.000 0.883 81 E CB -0.917 28.796 29.700 0.021 0.000 1.024 81 E HN 0.270 nan 8.360 nan 0.000 0.470 82 Y N 3.211 123.503 120.300 -0.013 0.000 2.846 82 Y HA 0.101 4.651 4.550 0.000 0.000 0.352 82 Y C 0.709 176.610 175.900 0.001 0.000 1.298 82 Y CA 0.527 58.622 58.100 -0.009 0.000 1.634 82 Y CB -0.405 38.050 38.460 -0.008 0.000 1.214 82 Y HN 0.400 nan 8.280 nan 0.000 0.529 105 F N 1.944 121.725 119.950 -0.282 0.000 2.407 105 F HA 0.111 4.639 4.527 0.001 0.000 0.299 105 F C 2.246 177.896 175.800 -0.251 0.000 1.097 105 F CA 1.687 59.483 58.000 -0.339 0.000 1.422 105 F CB -0.260 38.713 39.000 -0.044 0.000 1.067 105 F HN 0.126 nan 8.300 nan 0.000 0.539 106 E N -1.217 118.941 120.200 -0.069 0.000 2.190 106 E HA -0.094 4.257 4.350 0.000 0.000 0.191 106 E C 1.904 178.462 176.600 -0.070 0.000 0.978 106 E CA 0.818 57.180 56.400 -0.063 0.000 0.839 106 E CB -0.250 29.405 29.700 -0.075 0.000 0.787 106 E HN 0.247 nan 8.360 nan 0.000 0.473 107 Y N -0.149 119.953 120.300 -0.330 0.000 2.242 107 Y HA -0.062 4.488 4.550 0.001 0.000 0.291 107 Y C 2.022 177.403 175.900 -0.865 0.000 1.137 107 Y CA 0.639 58.371 58.100 -0.613 0.000 1.181 107 Y CB -0.712 37.351 38.460 -0.661 0.000 0.989 107 Y HN 0.151 nan 8.280 nan 0.000 0.527 108 L N 0.569 121.497 121.223 -0.493 0.000 2.141 108 L HA -0.129 4.212 4.340 0.000 0.000 0.209 108 L C 2.025 178.789 176.870 -0.177 0.000 1.094 108 L CA 1.711 56.316 54.840 -0.392 0.000 0.763 108 L CB -0.550 41.210 42.059 -0.499 0.000 0.908 108 L HN -0.041 nan 8.230 nan 0.000 0.437 109 K N -0.501 119.837 120.400 -0.103 0.000 2.057 109 K HA -0.136 4.184 4.320 0.000 0.000 0.206 109 K C 1.716 178.281 176.600 -0.059 0.000 1.050 109 K CA 1.462 57.748 56.287 -0.001 0.000 0.935 109 K CB -0.245 32.245 32.500 -0.017 0.000 0.715 109 K HN 0.371 nan 8.250 nan 0.000 0.439 110 D N 0.865 121.164 120.400 -0.168 0.000 2.117 110 D HA -0.128 4.512 4.640 0.000 0.000 0.197 110 D C 1.848 177.984 176.300 -0.275 0.000 0.987 110 D CA 1.176 55.054 54.000 -0.202 0.000 0.829 110 D CB -0.173 40.474 40.800 -0.255 0.000 0.961 110 D HN 0.175 nan 8.370 nan 0.000 0.460 111 A N 0.380 122.922 122.820 -0.464 0.000 1.908 111 A HA -0.181 4.140 4.320 0.000 0.000 0.218 111 A C 2.042 179.339 177.584 -0.479 0.000 1.181 111 A CA 1.086 52.745 52.037 -0.630 0.000 0.627 111 A CB -0.967 17.358 19.000 -1.126 0.000 0.818 111 A HN 0.138 nan 8.150 nan 0.000 0.445 112 F N 0.173 119.941 119.950 -0.303 0.000 2.259 112 F HA -0.064 4.464 4.527 0.001 0.000 0.298 112 F C 2.491 178.247 175.800 -0.073 0.000 1.088 112 F CA 1.400 59.323 58.000 -0.129 0.000 1.358 112 F CB -0.053 38.890 39.000 -0.094 0.000 1.040 112 F HN 0.188 nan 8.300 nan 0.000 0.505 113 E N -0.087 120.153 120.200 0.066 0.000 2.072 113 E HA -0.177 4.173 4.350 0.000 0.000 0.191 113 E C 2.289 178.887 176.600 -0.004 0.000 0.985 113 E CA 0.805 57.218 56.400 0.021 0.000 0.801 113 E CB -0.801 28.888 29.700 -0.019 0.000 0.750 113 E HN 0.309 nan 8.360 nan 0.000 0.452 114 L N 0.612 121.809 121.223 -0.044 0.000 2.093 114 L HA -0.090 4.250 4.340 0.000 0.000 0.208 114 L C 2.461 179.333 176.870 0.004 0.000 1.085 114 L CA 1.402 56.216 54.840 -0.043 0.000 0.755 114 L CB -0.708 41.302 42.059 -0.081 0.000 0.904 114 L HN 0.147 nan 8.230 nan 0.000 0.435 115 C N -0.035 119.294 119.300 0.047 0.000 2.425 115 C HA -0.170 4.290 4.460 0.000 0.000 0.277 115 C C 2.788 177.867 174.990 0.148 0.000 1.280 115 C CA 1.068 60.181 59.018 0.159 0.000 1.744 115 C CB -0.838 27.023 27.740 0.202 0.000 1.989 115 C HN 0.540 nan 8.230 nan 0.000 0.491 116 K N -0.002 120.459 120.400 0.102 0.000 2.147 116 K HA -0.138 4.183 4.320 0.000 0.000 0.205 116 K C 1.873 178.479 176.600 0.010 0.000 1.049 116 K CA 1.966 58.287 56.287 0.056 0.000 0.936 116 K CB -0.404 32.113 32.500 0.029 0.000 0.722 116 K HN 0.772 nan 8.250 nan 0.000 0.446 117 T N -2.365 112.182 114.554 -0.013 0.000 3.085 117 T HA 0.001 4.352 4.350 0.000 0.000 0.263 117 T C 1.625 176.267 174.700 -0.097 0.000 1.127 117 T CA 1.133 63.206 62.100 -0.046 0.000 1.103 117 T CB 0.098 68.937 68.868 -0.048 0.000 0.921 117 T HN 0.007 nan 8.240 nan 0.000 0.510 118 T N -0.041 114.427 114.554 -0.145 0.000 3.058 118 T HA 0.421 4.772 4.350 0.000 0.000 0.247 118 T C -0.308 174.084 174.700 -0.513 0.000 0.987 118 T CA -0.042 61.823 62.100 -0.391 0.000 1.062 118 T CB 0.173 68.698 68.868 -0.572 0.000 1.048 118 T HN 0.339 nan 8.240 nan 0.000 0.468 119 F N 0.802 120.783 119.950 0.051 0.000 2.588 119 F HA 0.531 5.058 4.527 -0.000 0.000 0.314 119 F C -2.829 173.003 175.800 0.052 0.000 1.069 119 F CA -3.061 54.980 58.000 0.069 0.000 0.931 119 F CB 0.880 39.938 39.000 0.097 0.000 1.260 119 F HN -0.289 nan 8.300 nan 0.000 0.465 120 P HA 0.157 nan 4.420 nan 0.000 0.267 120 P C -0.871 176.464 177.300 0.059 0.000 1.209 120 P CA 0.242 63.396 63.100 0.090 0.000 0.763 120 P CB 0.492 32.338 31.700 0.244 0.000 0.816 121 T N 4.337 118.765 114.554 -0.209 0.000 2.841 121 T HA 0.585 4.935 4.350 0.000 0.000 0.285 121 T C -0.735 173.777 174.700 -0.313 0.000 0.991 121 T CA -0.194 61.888 62.100 -0.029 0.000 0.966 121 T CB 0.348 69.317 68.868 0.168 0.000 0.962 121 T HN 0.021 nan 8.240 nan 0.000 0.438 122 F N 1.880 121.978 119.950 0.246 0.000 2.520 122 F HA 0.641 5.168 4.527 0.000 0.000 0.322 122 F C 0.571 176.418 175.800 0.079 0.000 1.103 122 F CA -0.876 57.240 58.000 0.192 0.000 0.926 122 F CB 2.271 41.465 39.000 0.323 0.000 1.154 122 F HN 0.490 nan 8.300 nan 0.000 0.453 123 T N 1.100 115.749 114.554 0.159 0.000 3.031 123 T HA 0.714 5.064 4.350 0.000 0.000 0.305 123 T C -0.967 173.740 174.700 0.012 0.000 0.985 123 T CA -0.509 61.596 62.100 0.008 0.000 1.008 123 T CB 0.590 69.372 68.868 -0.143 0.000 1.005 123 T HN 0.460 nan 8.240 nan 0.000 0.444 124 I N 2.816 123.369 120.570 -0.029 0.000 2.382 124 I HA 0.432 4.602 4.170 0.000 0.000 0.286 124 I C 0.619 176.709 176.117 -0.044 0.000 1.002 124 I CA -1.040 60.228 61.300 -0.054 0.000 1.135 124 I CB 1.684 39.592 38.000 -0.153 0.000 1.288 124 I HN 0.562 nan 8.210 nan 0.000 0.448 125 R N 4.680 125.163 120.500 -0.027 0.000 2.502 125 R HA 0.218 4.558 4.340 0.000 0.000 0.292 125 R C 1.112 177.405 176.300 -0.012 0.000 0.998 125 R CA 1.418 57.508 56.100 -0.017 0.000 1.056 125 R CB 0.269 30.562 30.300 -0.012 0.000 0.939 125 R HN 0.992 nan 8.270 nan 0.000 0.411 126 G N 2.205 111.008 108.800 0.004 0.000 2.176 126 G HA2 -0.239 3.721 3.960 0.000 0.000 0.253 126 G HA3 -0.239 3.721 3.960 0.000 0.000 0.253 126 G C -0.420 174.488 174.900 0.012 0.000 0.979 126 G CA 0.066 45.176 45.100 0.016 0.000 0.641 126 G HN 0.533 nan 8.290 nan 0.000 0.530 127 V N 1.086 120.994 119.914 -0.009 0.000 2.483 127 V HA 0.437 4.558 4.120 0.000 0.000 0.297 127 V C 0.304 176.399 176.094 0.002 0.000 1.027 127 V CA -1.073 61.207 62.300 -0.033 0.000 0.855 127 V CB 1.757 33.507 31.823 -0.122 0.000 0.995 127 V HN 0.378 nan 8.190 nan 0.000 0.424 128 E N 2.423 122.647 120.200 0.040 0.000 2.383 128 E HA 0.323 4.673 4.350 0.000 0.000 0.264 128 E C 1.138 177.799 176.600 0.102 0.000 1.050 128 E CA 0.244 56.708 56.400 0.106 0.000 0.896 128 E CB 1.389 31.180 29.700 0.153 0.000 0.982 128 E HN 0.801 nan 8.360 nan 0.000 0.424 129 A N 3.413 126.355 122.820 0.204 0.000 1.978 129 A HA -0.241 4.080 4.320 0.000 0.000 0.220 129 A C 1.370 179.094 177.584 0.233 0.000 1.170 129 A CA 1.803 54.010 52.037 0.283 0.000 0.636 129 A CB -0.381 18.893 19.000 0.457 0.000 0.810 129 A HN 0.608 nan 8.150 nan 0.000 0.448 130 D N 0.533 121.064 120.400 0.219 0.000 2.123 130 D HA -0.139 4.502 4.640 0.000 0.000 0.196 130 D C 1.376 177.525 176.300 -0.252 0.000 0.992 130 D CA 1.564 55.493 54.000 -0.117 0.000 0.833 130 D CB -0.288 40.547 40.800 0.059 0.000 0.954 130 D HN 0.462 nan 8.370 nan 0.000 0.455 131 D N -0.380 119.953 120.400 -0.112 0.000 2.149 131 D HA -0.044 4.596 4.640 0.000 0.000 0.201 131 D C 2.135 178.387 176.300 -0.080 0.000 0.972 131 D CA 0.578 54.502 54.000 -0.127 0.000 0.835 131 D CB -0.135 40.581 40.800 -0.140 0.000 0.966 131 D HN 0.275 nan 8.370 nan 0.000 0.476 132 M N 0.725 120.287 119.600 -0.064 0.000 2.175 132 M HA -0.074 4.406 4.480 0.000 0.000 0.264 132 M C 2.374 178.739 176.300 0.108 0.000 1.063 132 M CA 0.999 56.327 55.300 0.046 0.000 1.119 132 M CB -0.122 32.437 32.600 -0.067 0.000 1.377 132 M HN -0.050 nan 8.290 nan 0.000 0.415 133 A N 0.595 123.363 122.820 -0.087 0.000 1.877 133 A HA -0.044 4.276 4.320 0.000 0.000 0.216 133 A C 2.394 179.839 177.584 -0.232 0.000 1.186 133 A CA 1.896 53.790 52.037 -0.237 0.000 0.620 133 A CB -0.973 17.546 19.000 -0.800 0.000 0.822 133 A HN 0.471 nan 8.150 nan 0.000 0.443 134 A N -1.519 121.146 122.820 -0.258 0.000 1.908 134 A HA -0.165 4.156 4.320 0.000 0.000 0.218 134 A C 2.186 179.746 177.584 -0.040 0.000 1.181 134 A CA 1.853 53.786 52.037 -0.174 0.000 0.627 134 A CB -0.848 18.053 19.000 -0.165 0.000 0.818 134 A HN 0.716 nan 8.150 nan 0.000 0.445 135 Y N 0.294 120.534 120.300 -0.101 0.000 2.242 135 Y HA -0.099 4.451 4.550 0.001 0.000 0.291 135 Y C 1.976 177.845 175.900 -0.052 0.000 1.137 135 Y CA 1.161 59.235 58.100 -0.045 0.000 1.181 135 Y CB -0.311 38.178 38.460 0.049 0.000 0.989 135 Y HN 0.276 nan 8.280 nan 0.000 0.527 136 I N -1.380 119.121 120.570 -0.116 0.000 2.226 136 I HA -0.302 3.869 4.170 0.000 0.000 0.245 136 I C 2.253 178.232 176.117 -0.230 0.000 1.100 136 I CA 1.135 62.291 61.300 -0.241 0.000 1.374 136 I CB -0.499 37.431 38.000 -0.116 0.000 1.057 136 I HN 0.027 nan 8.210 nan 0.000 0.413 137 V N 1.975 121.781 119.914 -0.180 0.000 2.261 137 V HA -0.308 3.812 4.120 0.000 0.000 0.246 137 V C 2.521 178.488 176.094 -0.211 0.000 1.047 137 V CA 2.404 64.595 62.300 -0.182 0.000 1.015 137 V CB -0.825 30.895 31.823 -0.172 0.000 0.642 137 V HN 0.554 nan 8.190 nan 0.000 0.446 138 K N -0.069 120.213 120.400 -0.196 0.000 2.211 138 K HA -0.144 4.177 4.320 0.000 0.000 0.203 138 K C 2.095 178.583 176.600 -0.188 0.000 1.050 138 K CA 1.512 57.691 56.287 -0.181 0.000 0.945 138 K CB -0.288 32.159 32.500 -0.089 0.000 0.732 138 K HN 0.372 nan 8.250 nan 0.000 0.451 139 L N 1.946 122.995 121.223 -0.291 0.000 2.084 139 L HA 0.115 4.455 4.340 0.000 0.000 0.202 139 L C 1.957 178.749 176.870 -0.129 0.000 1.074 139 L CA 1.247 55.916 54.840 -0.286 0.000 0.757 139 L CB 0.044 41.737 42.059 -0.610 0.000 0.918 139 L HN 0.418 nan 8.230 nan 0.000 0.444 140 I N -4.696 115.800 120.570 -0.122 0.000 4.081 140 I HA 0.417 4.587 4.170 0.000 0.000 0.333 140 I C 1.721 177.907 176.117 0.115 0.000 1.413 140 I CA 0.428 61.743 61.300 0.024 0.000 1.110 140 I CB -0.424 37.620 38.000 0.075 0.000 1.082 140 I HN 0.076 nan 8.210 nan 0.000 0.402 141 G N 1.294 110.065 108.800 -0.049 0.000 2.432 141 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 141 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 141 G C 1.160 176.051 174.900 -0.015 0.000 1.135 141 G CA 1.226 46.292 45.100 -0.056 0.000 0.767 141 G HN 0.577 nan 8.290 nan 0.000 0.550 142 H N 0.063 119.151 119.070 0.029 0.000 2.456 142 H HA 0.083 4.639 4.556 0.000 0.000 0.296 142 H C 2.235 177.549 175.328 -0.024 0.000 1.079 142 H CA 0.747 56.793 56.048 -0.002 0.000 1.322 142 H CB -0.060 29.684 29.762 -0.029 0.000 1.388 142 H HN 0.285 nan 8.280 nan 0.000 0.538 143 L N 0.057 121.313 121.223 0.054 0.000 2.610 143 L HA 0.006 4.347 4.340 0.000 0.000 0.232 143 L C -0.405 176.172 176.870 -0.489 0.000 1.149 143 L CA 0.250 54.948 54.840 -0.235 0.000 0.872 143 L CB -0.175 41.652 42.059 -0.386 0.000 0.992 143 L HN 0.249 nan 8.230 nan 0.000 0.447 144 Y N -2.108 118.211 120.300 0.031 0.000 2.570 144 Y HA 0.231 4.781 4.550 0.000 0.000 0.345 144 Y C 0.747 176.677 175.900 0.050 0.000 1.014 144 Y CA -1.084 57.043 58.100 0.045 0.000 1.063 144 Y CB 0.979 39.467 38.460 0.046 0.000 1.272 144 Y HN -0.246 nan 8.280 nan 0.000 0.477 145 D N -0.518 120.034 120.400 0.254 0.000 2.149 145 D HA -0.020 4.620 4.640 0.000 0.000 0.201 145 D C -0.167 176.274 176.300 0.235 0.000 0.972 145 D CA 1.751 55.873 54.000 0.203 0.000 0.835 145 D CB 0.163 41.086 40.800 0.204 0.000 0.966 145 D HN 0.558 nan 8.370 nan 0.000 0.476 146 H N -2.043 117.114 119.070 0.144 0.000 3.064 146 H HA 0.454 5.010 4.556 0.001 0.000 0.352 146 H C -1.709 173.621 175.328 0.003 0.000 1.260 146 H CA -0.737 55.338 56.048 0.044 0.000 1.160 146 H CB 1.462 31.277 29.762 0.088 0.000 1.879 146 H HN -0.337 nan 8.280 nan 0.000 0.544 147 V N 3.143 122.921 119.914 -0.227 0.000 2.448 147 V HA 0.270 4.390 4.120 0.000 0.000 0.295 147 V C -1.005 174.959 176.094 -0.216 0.000 1.025 147 V CA -0.555 61.653 62.300 -0.154 0.000 0.859 147 V CB 1.279 32.979 31.823 -0.205 0.000 0.988 147 V HN 0.654 nan 8.190 nan 0.000 0.431 148 W N 5.102 126.380 121.300 -0.036 0.000 2.471 148 W HA 0.709 5.369 4.660 -0.000 0.000 0.318 148 W C -0.571 175.894 176.519 -0.090 0.000 1.034 148 W CA -0.444 56.821 57.345 -0.133 0.000 1.224 148 W CB 1.615 30.824 29.460 -0.418 0.000 1.335 148 W HN 0.361 nan 8.180 nan 0.000 0.452 149 L N 6.093 127.430 121.223 0.189 0.000 2.272 149 L HA 0.422 4.762 4.340 0.000 0.000 0.289 149 L C -0.115 176.870 176.870 0.192 0.000 1.032 149 L CA -0.950 54.046 54.840 0.260 0.000 0.810 149 L CB 0.594 42.881 42.059 0.379 0.000 1.205 149 L HN 0.212 nan 8.230 nan 0.000 0.422 150 I N 2.830 123.480 120.570 0.133 0.000 2.282 150 I HA 0.342 4.513 4.170 0.000 0.000 0.290 150 I C 0.251 176.299 176.117 -0.114 0.000 1.090 150 I CA 0.386 61.725 61.300 0.065 0.000 1.231 150 I CB 0.389 38.468 38.000 0.132 0.000 1.434 150 I HN 0.586 nan 8.210 nan 0.000 0.487 151 S N 3.498 119.070 115.700 -0.213 0.000 2.543 151 S HA 0.382 4.852 4.470 0.000 0.000 0.274 151 S C 0.518 174.923 174.600 -0.326 0.000 1.149 151 S CA -0.264 57.690 58.200 -0.411 0.000 0.866 151 S CB 1.553 64.162 63.200 -0.986 0.000 1.111 151 S HN 0.696 nan 8.310 nan 0.000 0.457 152 T N -0.539 113.854 114.554 -0.269 0.000 3.122 152 T HA 0.255 4.605 4.350 0.000 0.000 0.250 152 T C 0.045 174.616 174.700 -0.215 0.000 1.067 152 T CA -0.062 61.906 62.100 -0.221 0.000 0.966 152 T CB -0.153 68.643 68.868 -0.119 0.000 1.002 152 T HN 0.433 nan 8.240 nan 0.000 0.542 153 D N 1.363 121.603 120.400 -0.266 0.000 2.316 153 D HA 0.373 5.013 4.640 0.000 0.000 0.245 153 D C 1.458 177.722 176.300 -0.060 0.000 1.171 153 D CA -0.218 53.690 54.000 -0.154 0.000 0.856 153 D CB 1.198 41.876 40.800 -0.203 0.000 1.090 153 D HN 0.220 nan 8.370 nan 0.000 0.476 154 G N 3.410 112.216 108.800 0.009 0.000 2.470 154 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 154 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 154 G C 1.130 176.182 174.900 0.253 0.000 1.121 154 G CA 0.211 45.375 45.100 0.107 0.000 0.766 154 G HN 0.457 nan 8.290 nan 0.000 0.553 155 D N -0.050 120.506 120.400 0.260 0.000 2.218 155 D HA -0.077 4.563 4.640 0.000 0.000 0.204 155 D C 1.675 178.181 176.300 0.343 0.000 0.976 155 D CA 0.446 54.608 54.000 0.269 0.000 0.853 155 D CB -0.215 40.726 40.800 0.236 0.000 0.939 155 D HN 0.480 nan 8.370 nan 0.000 0.481 156 W N 1.288 122.621 121.300 0.055 0.000 2.611 156 W HA -0.014 4.646 4.660 -0.000 0.000 0.251 156 W C 1.205 177.738 176.519 0.024 0.000 1.265 156 W CA 0.246 57.609 57.345 0.030 0.000 1.295 156 W CB -0.214 29.247 29.460 0.002 0.000 1.129 156 W HN -0.064 nan 8.180 nan 0.000 0.630 157 D N -1.110 119.430 120.400 0.233 0.000 2.363 157 D HA -0.069 4.571 4.640 0.000 0.000 0.226 157 D C 1.986 178.370 176.300 0.139 0.000 1.020 157 D CA 1.322 55.373 54.000 0.084 0.000 0.892 157 D CB -0.400 40.324 40.800 -0.128 0.000 0.900 157 D HN 0.200 nan 8.370 nan 0.000 0.531 158 T N -2.416 112.287 114.554 0.248 0.000 3.148 158 T HA 0.082 4.432 4.350 0.000 0.000 0.253 158 T C 1.711 176.447 174.700 0.060 0.000 1.134 158 T CA 0.102 62.329 62.100 0.212 0.000 1.051 158 T CB -0.080 68.856 68.868 0.112 0.000 0.959 158 T HN 0.121 nan 8.240 nan 0.000 0.525 159 L N 0.263 121.495 121.223 0.015 0.000 2.640 159 L HA 0.433 4.773 4.340 0.000 0.000 0.230 159 L C 0.633 177.470 176.870 -0.054 0.000 1.123 159 L CA -0.266 54.541 54.840 -0.055 0.000 0.900 159 L CB -0.090 41.895 42.059 -0.125 0.000 1.146 159 L HN 0.220 nan 8.230 nan 0.000 0.484 160 L N 0.876 122.087 121.223 -0.020 0.000 2.461 160 L HA 0.201 4.541 4.340 0.000 0.000 0.272 160 L C 0.628 177.473 176.870 -0.042 0.000 1.197 160 L CA 0.496 55.314 54.840 -0.037 0.000 0.836 160 L CB 0.757 42.816 42.059 0.001 0.000 1.105 160 L HN 0.244 nan 8.230 nan 0.000 0.477 161 T N -3.078 111.432 114.554 -0.074 0.000 2.671 161 T HA 0.184 4.534 4.350 0.000 0.000 0.300 161 T C 0.278 174.937 174.700 -0.067 0.000 1.238 161 T CA -0.774 61.288 62.100 -0.065 0.000 1.020 161 T CB 1.307 70.117 68.868 -0.097 0.000 1.503 161 T HN 0.434 nan 8.240 nan 0.000 0.497 162 D N 0.416 120.788 120.400 -0.046 0.000 2.310 162 D HA 0.003 4.643 4.640 0.000 0.000 0.212 162 D C 1.366 177.626 176.300 -0.068 0.000 0.965 162 D CA 1.155 55.148 54.000 -0.010 0.000 0.879 162 D CB 0.112 40.920 40.800 0.012 0.000 0.921 162 D HN 0.745 nan 8.370 nan 0.000 0.510 163 K N -0.885 119.363 120.400 -0.253 0.000 2.413 163 K HA 0.256 4.577 4.320 0.000 0.000 0.204 163 K C -0.323 175.648 176.600 -1.049 0.000 1.041 163 K CA -0.173 55.740 56.287 -0.624 0.000 1.082 163 K CB 1.032 33.348 32.500 -0.307 0.000 0.871 163 K HN -0.232 nan 8.250 nan 0.000 0.535 164 V N 1.461 120.992 119.914 -0.639 0.000 2.409 164 V HA 0.387 4.507 4.120 0.000 0.000 0.290 164 V C -0.793 175.072 176.094 -0.382 0.000 1.017 164 V CA -0.683 61.313 62.300 -0.506 0.000 0.841 164 V CB 1.432 33.084 31.823 -0.286 0.000 1.003 164 V HN 0.315 nan 8.190 nan 0.000 0.426 165 S N 4.082 119.466 115.700 -0.527 0.000 2.715 165 S HA 0.810 5.280 4.470 0.000 0.000 0.307 165 S C -0.549 173.838 174.600 -0.355 0.000 1.119 165 S CA -0.896 56.974 58.200 -0.550 0.000 0.937 165 S CB 2.450 64.987 63.200 -1.105 0.000 1.150 165 S HN 0.752 nan 8.310 nan 0.000 0.521 166 R N 0.325 120.766 120.500 -0.099 0.000 2.673 166 R HA 0.566 4.907 4.340 0.000 0.000 0.281 166 R C -2.133 174.406 176.300 0.398 0.000 0.991 166 R CA -0.573 55.627 56.100 0.167 0.000 0.896 166 R CB 1.161 31.518 30.300 0.094 0.000 1.201 166 R HN 0.579 nan 8.270 nan 0.000 0.457 167 F N 2.332 122.384 119.950 0.171 0.000 2.482 167 F HA 0.519 5.047 4.527 0.001 0.000 0.331 167 F C -0.965 174.804 175.800 -0.052 0.000 1.115 167 F CA -0.397 57.649 58.000 0.076 0.000 0.955 167 F CB 2.131 41.086 39.000 -0.074 0.000 1.136 167 F HN 0.395 nan 8.300 nan 0.000 0.452 168 S N 5.336 120.520 115.700 -0.861 0.000 2.449 168 S HA 0.405 4.875 4.470 0.000 0.000 0.310 168 S C 0.466 174.392 174.600 -1.123 0.000 1.096 168 S CA -0.465 57.294 58.200 -0.734 0.000 1.095 168 S CB 0.430 63.492 63.200 -0.230 0.000 1.007 168 S HN 0.612 nan 8.310 nan 0.000 0.474 169 F N 2.750 122.312 119.950 -0.647 0.000 2.367 169 F HA 0.043 4.570 4.527 0.001 0.000 0.298 169 F C 2.617 178.267 175.800 -0.251 0.000 1.094 169 F CA 0.999 58.754 58.000 -0.409 0.000 1.409 169 F CB -0.530 38.339 39.000 -0.218 0.000 1.064 169 F HN 0.531 nan 8.300 nan 0.000 0.528 170 T N -1.249 113.275 114.554 -0.050 0.000 2.777 170 T HA -0.152 4.198 4.350 0.000 0.000 0.266 170 T C 2.058 176.730 174.700 -0.047 0.000 1.040 170 T CA 2.079 64.153 62.100 -0.044 0.000 1.141 170 T CB -0.453 68.384 68.868 -0.052 0.000 0.868 170 T HN 0.394 nan 8.240 nan 0.000 0.444 171 T N -1.440 113.070 114.554 -0.073 0.000 2.990 171 T HA 0.247 4.598 4.350 0.000 0.000 0.250 171 T C 1.015 175.687 174.700 -0.047 0.000 1.041 171 T CA -0.136 61.943 62.100 -0.035 0.000 1.010 171 T CB 0.075 68.954 68.868 0.019 0.000 1.003 171 T HN 0.394 nan 8.240 nan 0.000 0.499 172 R N 0.357 120.778 120.500 -0.132 0.000 3.954 172 R HA -0.130 4.210 4.340 0.000 0.000 0.422 172 R C -0.137 176.207 176.300 0.073 0.000 1.091 172 R CA 0.712 56.799 56.100 -0.022 0.000 1.168 172 R CB -1.810 28.546 30.300 0.094 0.000 1.752 172 R HN 0.486 nan 8.270 nan 0.000 0.547 173 R N 1.316 121.778 120.500 -0.062 0.000 2.543 173 R HA 0.342 4.683 4.340 0.000 0.000 0.268 173 R C -0.114 176.125 176.300 -0.102 0.000 1.067 173 R CA -0.462 55.556 56.100 -0.137 0.000 1.142 173 R CB 0.690 30.741 30.300 -0.416 0.000 1.110 173 R HN 0.121 nan 8.270 nan 0.000 0.549 174 E N 1.159 121.277 120.200 -0.136 0.000 2.187 174 E HA 0.217 4.567 4.350 0.000 0.000 0.268 174 E C -1.391 174.971 176.600 -0.398 0.000 0.896 174 E CA -0.533 55.880 56.400 0.021 0.000 0.766 174 E CB 1.472 31.344 29.700 0.287 0.000 1.142 174 E HN 0.365 nan 8.360 nan 0.000 0.408 175 Y N 2.474 122.649 120.300 -0.208 0.000 2.385 175 Y HA 0.246 4.797 4.550 0.001 0.000 0.341 175 Y C 0.306 176.034 175.900 -0.287 0.000 0.965 175 Y CA -0.574 57.390 58.100 -0.226 0.000 1.180 175 Y CB 0.657 38.971 38.460 -0.244 0.000 1.139 175 Y HN 0.392 nan 8.280 nan 0.000 0.502 176 H N 3.116 122.282 119.070 0.159 0.000 2.573 176 H HA 0.152 4.708 4.556 0.001 0.000 0.351 176 H C 0.804 176.195 175.328 0.105 0.000 1.163 176 H CA -0.825 55.279 56.048 0.094 0.000 1.205 176 H CB 2.693 32.506 29.762 0.085 0.000 1.605 176 H HN 0.681 nan 8.280 nan 0.000 0.525 177 L N 2.823 124.154 121.223 0.180 0.000 2.079 177 L HA -0.207 4.133 4.340 0.000 0.000 0.210 177 L C 2.549 179.496 176.870 0.129 0.000 1.081 177 L CA 1.609 56.523 54.840 0.122 0.000 0.752 177 L CB -0.413 41.691 42.059 0.074 0.000 0.896 177 L HN 0.616 nan 8.230 nan 0.000 0.433 178 R N -1.260 119.320 120.500 0.133 0.000 2.200 178 R HA -0.107 4.233 4.340 0.000 0.000 0.234 178 R C 0.429 176.782 176.300 0.089 0.000 1.127 178 R CA 1.540 57.695 56.100 0.091 0.000 0.989 178 R CB -0.737 29.594 30.300 0.052 0.000 0.869 178 R HN 0.383 nan 8.270 nan 0.000 0.459 179 D N 0.131 120.608 120.400 0.128 0.000 2.424 179 D HA 0.100 4.741 4.640 0.000 0.000 0.220 179 D C 1.256 177.590 176.300 0.055 0.000 1.150 179 D CA -0.115 53.920 54.000 0.058 0.000 0.831 179 D CB 0.434 41.265 40.800 0.052 0.000 0.981 179 D HN 0.101 nan 8.370 nan 0.000 0.500 180 M N -0.192 119.481 119.600 0.122 0.000 2.195 180 M HA -0.211 4.270 4.480 0.000 0.000 0.260 180 M C 1.842 178.168 176.300 0.042 0.000 1.066 180 M CA 1.292 56.663 55.300 0.117 0.000 1.089 180 M CB -0.790 31.880 32.600 0.118 0.000 1.377 180 M HN 0.183 nan 8.290 nan 0.000 0.411 181 Y N 0.689 120.969 120.300 -0.033 0.000 2.220 181 Y HA -0.181 4.369 4.550 0.000 0.000 0.291 181 Y C 2.491 178.311 175.900 -0.134 0.000 1.129 181 Y CA 2.022 60.078 58.100 -0.073 0.000 1.161 181 Y CB -0.184 38.223 38.460 -0.087 0.000 0.997 181 Y HN 0.373 nan 8.280 nan 0.000 0.522 182 E N -0.961 119.160 120.200 -0.131 0.000 2.118 182 E HA -0.272 4.079 4.350 0.000 0.000 0.195 182 E C 1.209 177.558 176.600 -0.419 0.000 0.992 182 E CA 1.942 58.165 56.400 -0.294 0.000 0.804 182 E CB -0.206 29.223 29.700 -0.451 0.000 0.741 182 E HN 0.733 nan 8.360 nan 0.000 0.458 183 H N -2.586 116.343 119.070 -0.235 0.000 2.654 183 H HA 0.172 4.728 4.556 0.000 0.000 0.264 183 H C 0.731 175.586 175.328 -0.789 0.000 0.954 183 H CA 0.564 56.340 56.048 -0.453 0.000 1.199 183 H CB 0.611 30.109 29.762 -0.440 0.000 1.446 183 H HN 0.182 nan 8.280 nan 0.000 0.516 184 H N -0.651 118.345 119.070 -0.123 0.000 3.480 184 H HA 0.141 4.698 4.556 0.000 0.000 0.257 184 H C 0.099 175.294 175.328 -0.221 0.000 1.196 184 H CA -0.151 55.816 56.048 -0.135 0.000 1.100 184 H CB 0.589 30.180 29.762 -0.286 0.000 1.683 184 H HN 0.263 nan 8.280 nan 0.000 0.702 185 N N 0.951 119.335 118.700 -0.526 0.000 2.725 185 N HA -0.141 4.599 4.740 0.000 0.000 0.249 185 N C 0.120 175.283 175.510 -0.578 0.000 1.103 185 N CA 1.145 53.568 53.050 -1.046 0.000 0.707 185 N CB -1.523 36.648 38.487 -0.525 0.000 1.043 185 N HN 0.308 nan 8.380 nan 0.000 0.553 186 V N -4.594 115.205 119.914 -0.192 0.000 3.078 186 V HA 0.532 4.653 4.120 0.000 0.000 0.311 186 V C 0.678 176.972 176.094 0.333 0.000 1.138 186 V CA -0.801 61.645 62.300 0.243 0.000 1.007 186 V CB 2.321 34.340 31.823 0.328 0.000 1.045 186 V HN -0.222 nan 8.190 nan 0.000 0.432 187 D N 1.301 121.953 120.400 0.420 0.000 2.271 187 D HA 0.135 4.775 4.640 0.000 0.000 0.206 187 D C 0.184 176.608 176.300 0.207 0.000 0.967 187 D CA 1.713 55.895 54.000 0.304 0.000 0.867 187 D CB 0.327 41.300 40.800 0.288 0.000 0.960 187 D HN 0.995 nan 8.370 nan 0.000 0.509 188 D N -2.322 118.200 120.400 0.204 0.000 2.677 188 D HA 0.123 4.763 4.640 0.000 0.000 0.298 188 D C 0.809 177.209 176.300 0.166 0.000 1.250 188 D CA -0.761 53.330 54.000 0.151 0.000 0.888 188 D CB 1.116 41.989 40.800 0.121 0.000 1.397 188 D HN -0.283 nan 8.370 nan 0.000 0.461 189 V N -0.221 119.774 119.914 0.134 0.000 2.343 189 V HA -0.184 3.936 4.120 0.000 0.000 0.247 189 V C 2.303 178.500 176.094 0.170 0.000 1.051 189 V CA 2.287 64.685 62.300 0.164 0.000 1.036 189 V CB -0.756 31.130 31.823 0.106 0.000 0.654 189 V HN 0.718 nan 8.190 nan 0.000 0.451 190 E N -0.233 120.040 120.200 0.120 0.000 2.110 190 E HA -0.280 4.071 4.350 0.000 0.000 0.193 190 E C 2.263 178.933 176.600 0.117 0.000 0.988 190 E CA 1.464 57.922 56.400 0.096 0.000 0.804 190 E CB -0.032 29.711 29.700 0.072 0.000 0.745 190 E HN 0.685 nan 8.360 nan 0.000 0.458 191 Q N -0.666 119.228 119.800 0.158 0.000 2.172 191 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 191 Q C 1.933 178.074 176.000 0.234 0.000 0.964 191 Q CA 1.042 56.955 55.803 0.185 0.000 0.855 191 Q CB -0.143 28.734 28.738 0.233 0.000 0.918 191 Q HN 0.291 nan 8.270 nan 0.000 0.444 192 F N 1.211 121.202 119.950 0.067 0.000 2.134 192 F HA -0.152 4.376 4.527 0.001 0.000 0.299 192 F C 1.743 177.542 175.800 -0.001 0.000 1.097 192 F CA 1.104 59.114 58.000 0.016 0.000 1.264 192 F CB -0.147 38.826 39.000 -0.045 0.000 1.001 192 F HN -0.038 nan 8.300 nan 0.000 0.479 193 I N -0.990 119.569 120.570 -0.019 0.000 2.252 193 I HA -0.285 3.885 4.170 0.000 0.000 0.245 193 I C 2.473 178.539 176.117 -0.085 0.000 1.102 193 I CA 1.348 62.573 61.300 -0.126 0.000 1.385 193 I CB -0.718 37.267 38.000 -0.025 0.000 1.064 193 I HN 0.010 nan 8.210 nan 0.000 0.414 194 S N 0.743 116.441 115.700 -0.003 0.000 2.368 194 S HA -0.139 4.331 4.470 0.000 0.000 0.224 194 S C 1.907 176.513 174.600 0.009 0.000 1.029 194 S CA 1.098 59.308 58.200 0.016 0.000 0.988 194 S CB -0.308 62.923 63.200 0.052 0.000 0.838 194 S HN 0.273 nan 8.310 nan 0.000 0.462 195 L N 1.855 123.092 121.223 0.024 0.000 2.093 195 L HA -0.005 4.335 4.340 0.000 0.000 0.208 195 L C 1.895 178.744 176.870 -0.036 0.000 1.085 195 L CA 1.758 56.620 54.840 0.036 0.000 0.755 195 L CB -0.427 41.698 42.059 0.111 0.000 0.904 195 L HN 0.115 nan 8.230 nan 0.000 0.435 196 K N -0.827 119.485 120.400 -0.146 0.000 2.097 196 K HA -0.058 4.262 4.320 0.000 0.000 0.205 196 K C 2.074 178.611 176.600 -0.105 0.000 1.050 196 K CA 1.176 57.348 56.287 -0.191 0.000 0.938 196 K CB -0.315 31.962 32.500 -0.372 0.000 0.718 196 K HN 0.442 nan 8.250 nan 0.000 0.442 197 A N 1.219 123.989 122.820 -0.084 0.000 1.930 197 A HA -0.102 4.218 4.320 0.000 0.000 0.217 197 A C 2.071 179.644 177.584 -0.019 0.000 1.175 197 A CA 1.164 53.170 52.037 -0.051 0.000 0.627 197 A CB -0.439 18.538 19.000 -0.039 0.000 0.815 197 A HN 0.147 nan 8.150 nan 0.000 0.443 198 I N -1.228 119.340 120.570 -0.003 0.000 2.277 198 I HA -0.213 3.957 4.170 0.000 0.000 0.243 198 I C 2.697 178.823 176.117 0.015 0.000 1.094 198 I CA 1.352 62.663 61.300 0.018 0.000 1.393 198 I CB -0.284 37.739 38.000 0.038 0.000 1.078 198 I HN 0.288 nan 8.210 nan 0.000 0.417 199 M N 0.140 119.744 119.600 0.007 0.000 2.200 199 M HA 0.108 4.588 4.480 0.000 0.000 0.265 199 M C 1.164 177.464 176.300 -0.000 0.000 1.066 199 M CA 0.996 56.301 55.300 0.007 0.000 1.127 199 M CB -0.250 32.356 32.600 0.009 0.000 1.379 199 M HN 0.440 nan 8.290 nan 0.000 0.420 200 G N 0.788 109.580 108.800 -0.014 0.000 2.828 200 G HA2 -0.202 3.758 3.960 0.000 0.000 0.463 200 G HA3 -0.202 3.758 3.960 0.000 0.000 0.463 200 G C -1.177 173.716 174.900 -0.011 0.000 1.394 200 G CA -0.449 44.644 45.100 -0.012 0.000 0.862 200 G HN 0.418 nan 8.290 nan 0.000 0.540 201 D N 0.090 120.488 120.400 -0.003 0.000 2.421 201 D HA 0.415 5.055 4.640 0.000 0.000 0.254 201 D C 1.341 177.640 176.300 -0.003 0.000 1.238 201 D CA -0.747 53.252 54.000 -0.001 0.000 0.919 201 D CB 1.176 41.978 40.800 0.004 0.000 1.152 201 D HN 0.204 nan 8.370 nan 0.000 0.552 202 L N 3.376 124.596 121.223 -0.006 0.000 2.265 202 L HA 0.088 4.429 4.340 0.000 0.000 0.215 202 L C 2.288 179.143 176.870 -0.025 0.000 1.117 202 L CA 1.694 56.528 54.840 -0.011 0.000 0.782 202 L CB -0.700 41.354 42.059 -0.008 0.000 0.914 202 L HN 0.615 nan 8.230 nan 0.000 0.441 203 G N -1.436 107.346 108.800 -0.030 0.000 2.443 203 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 203 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 203 G C 1.011 175.860 174.900 -0.086 0.000 1.131 203 G CA 0.581 45.651 45.100 -0.050 0.000 0.775 203 G HN 0.365 nan 8.290 nan 0.000 0.547 204 D N 0.602 120.953 120.400 -0.082 0.000 2.342 204 D HA 0.084 4.725 4.640 0.000 0.000 0.221 204 D C 0.599 176.842 176.300 -0.096 0.000 1.101 204 D CA -0.217 53.687 54.000 -0.161 0.000 0.837 204 D CB 0.077 40.832 40.800 -0.075 0.000 0.938 204 D HN 0.071 nan 8.370 nan 0.000 0.508 205 N N 0.398 119.068 118.700 -0.049 0.000 2.741 205 N HA -0.191 4.549 4.740 0.000 0.000 0.250 205 N C -0.561 174.963 175.510 0.024 0.000 1.115 205 N CA 0.440 53.482 53.050 -0.013 0.000 0.724 205 N CB -1.502 36.974 38.487 -0.019 0.000 1.090 205 N HN 0.398 nan 8.380 nan 0.000 0.558 206 I N 1.011 121.599 120.570 0.029 0.000 2.310 206 I HA 0.154 4.325 4.170 0.000 0.000 0.287 206 I C 1.186 177.312 176.117 0.015 0.000 1.073 206 I CA -0.496 60.825 61.300 0.036 0.000 1.216 206 I CB 0.799 38.828 38.000 0.048 0.000 1.415 206 I HN -0.053 nan 8.210 nan 0.000 0.480 207 R N 3.918 124.426 120.500 0.013 0.000 2.694 207 R HA 0.407 4.747 4.340 0.000 0.000 0.268 207 R C 0.292 176.598 176.300 0.010 0.000 1.061 207 R CA 0.136 56.242 56.100 0.010 0.000 1.133 207 R CB 0.831 31.137 30.300 0.011 0.000 1.020 207 R HN 0.759 nan 8.270 nan 0.000 0.475 208 G N 0.955 109.762 108.800 0.011 0.000 3.108 208 G HA2 0.402 4.362 3.960 0.000 0.000 0.268 208 G HA3 0.402 4.362 3.960 0.000 0.000 0.268 208 G C -1.205 173.708 174.900 0.022 0.000 1.361 208 G CA -0.703 44.405 45.100 0.013 0.000 1.047 208 G HN 0.468 nan 8.290 nan 0.000 0.540 209 V N 0.900 120.832 119.914 0.029 0.000 2.455 209 V HA 0.193 4.314 4.120 0.000 0.000 0.273 209 V C 0.503 176.626 176.094 0.047 0.000 1.045 209 V CA -0.328 61.996 62.300 0.041 0.000 0.976 209 V CB 1.006 32.862 31.823 0.055 0.000 0.993 209 V HN 0.783 nan 8.190 nan 0.000 0.475 210 E N 4.072 124.301 120.200 0.048 0.000 2.415 210 E HA 0.363 4.713 4.350 0.000 0.000 0.263 210 E C 1.189 177.834 176.600 0.076 0.000 0.995 210 E CA 1.192 57.622 56.400 0.050 0.000 0.915 210 E CB 0.421 30.148 29.700 0.044 0.000 0.951 210 E HN 0.938 nan 8.360 nan 0.000 0.449 211 G N 3.979 112.812 108.800 0.056 0.000 2.199 211 G HA2 -0.266 3.695 3.960 0.000 0.000 0.254 211 G HA3 -0.266 3.695 3.960 0.000 0.000 0.254 211 G C 0.253 175.141 174.900 -0.019 0.000 0.982 211 G CA 0.204 45.337 45.100 0.055 0.000 0.632 211 G HN 0.511 nan 8.290 nan 0.000 0.529 212 I N 1.921 122.486 120.570 -0.009 0.000 2.312 212 I HA 0.564 4.734 4.170 0.000 0.000 0.290 212 I C 1.193 177.288 176.117 -0.035 0.000 1.008 212 I CA -0.103 61.158 61.300 -0.065 0.000 1.226 212 I CB 1.237 39.242 38.000 0.007 0.000 1.371 212 I HN 0.162 nan 8.210 nan 0.000 0.468 213 G N 3.364 112.131 108.800 -0.055 0.000 2.736 213 G HA2 0.517 4.477 3.960 0.000 0.000 0.229 213 G HA3 0.517 4.477 3.960 0.000 0.000 0.229 213 G C 0.874 175.785 174.900 0.018 0.000 1.380 213 G CA 0.190 45.282 45.100 -0.013 0.000 1.040 213 G HN 0.615 nan 8.290 nan 0.000 0.568 214 A N -0.720 122.120 122.820 0.034 0.000 1.898 214 A HA 0.038 4.358 4.320 0.000 0.000 0.216 214 A C 2.179 179.826 177.584 0.104 0.000 1.181 214 A CA 2.104 54.181 52.037 0.067 0.000 0.620 214 A CB -0.480 18.543 19.000 0.038 0.000 0.819 214 A HN 0.545 nan 8.150 nan 0.000 0.442 215 K N -0.496 119.945 120.400 0.069 0.000 1.984 215 K HA -0.118 4.202 4.320 0.000 0.000 0.209 215 K C 2.384 179.055 176.600 0.119 0.000 1.046 215 K CA 1.348 57.697 56.287 0.103 0.000 0.934 215 K CB -0.184 32.348 32.500 0.054 0.000 0.717 215 K HN 0.400 nan 8.250 nan 0.000 0.438 216 R N -0.459 120.041 120.500 0.000 0.000 2.081 216 R HA -0.098 4.243 4.340 0.000 0.000 0.235 216 R C 2.463 178.779 176.300 0.026 0.000 1.131 216 R CA 1.382 57.431 56.100 -0.084 0.000 0.960 216 R CB -0.570 29.492 30.300 -0.397 0.000 0.856 216 R HN 0.360 nan 8.270 nan 0.000 0.436 217 G N 0.419 109.251 108.800 0.053 0.000 2.446 217 G HA2 -0.343 3.617 3.960 0.000 0.000 0.217 217 G HA3 -0.343 3.617 3.960 0.000 0.000 0.217 217 G C 1.303 176.295 174.900 0.153 0.000 1.168 217 G CA 0.822 45.983 45.100 0.102 0.000 0.771 217 G HN 0.402 nan 8.290 nan 0.000 0.551 218 Y N 2.039 122.389 120.300 0.083 0.000 2.181 218 Y HA -0.134 4.416 4.550 0.000 0.000 0.288 218 Y C 2.560 178.526 175.900 0.109 0.000 1.146 218 Y CA 2.010 60.177 58.100 0.111 0.000 1.164 218 Y CB -0.159 38.384 38.460 0.138 0.000 0.982 218 Y HN 0.138 nan 8.280 nan 0.000 0.515 219 N N 0.541 119.307 118.700 0.111 0.000 2.309 219 N HA -0.122 4.618 4.740 0.000 0.000 0.182 219 N C 1.845 177.372 175.510 0.028 0.000 1.018 219 N CA 1.619 54.683 53.050 0.023 0.000 0.876 219 N CB -0.266 38.303 38.487 0.136 0.000 0.972 219 N HN 0.480 nan 8.380 nan 0.000 0.434 220 I N 0.479 121.123 120.570 0.122 0.000 2.439 220 I HA -0.124 4.046 4.170 0.000 0.000 0.251 220 I C 1.825 178.069 176.117 0.212 0.000 1.139 220 I CA 0.678 62.133 61.300 0.259 0.000 1.438 220 I CB -0.008 38.142 38.000 0.250 0.000 1.085 220 I HN 0.028 nan 8.210 nan 0.000 0.427 221 I N 0.026 120.629 120.570 0.055 0.000 2.286 221 I HA -0.199 3.972 4.170 0.000 0.000 0.245 221 I C 2.606 178.671 176.117 -0.086 0.000 1.104 221 I CA 0.818 62.124 61.300 0.009 0.000 1.397 221 I CB -0.346 37.646 38.000 -0.015 0.000 1.072 221 I HN 0.134 nan 8.210 nan 0.000 0.417 222 R N 0.664 121.010 120.500 -0.256 0.000 2.096 222 R HA -0.175 4.165 4.340 0.000 0.000 0.235 222 R C 2.021 178.202 176.300 -0.197 0.000 1.127 222 R CA 1.298 57.232 56.100 -0.276 0.000 0.968 222 R CB -0.553 29.493 30.300 -0.423 0.000 0.861 222 R HN 0.501 nan 8.270 nan 0.000 0.440 223 E N -0.855 119.209 120.200 -0.227 0.000 2.086 223 E HA -0.065 4.285 4.350 0.000 0.000 0.190 223 E C 0.758 177.015 176.600 -0.573 0.000 0.975 223 E CA 0.738 56.870 56.400 -0.448 0.000 0.813 223 E CB 0.164 29.469 29.700 -0.658 0.000 0.768 223 E HN 0.215 nan 8.360 nan 0.000 0.457 224 F N -0.350 119.590 119.950 -0.016 0.000 2.704 224 F HA 0.366 4.894 4.527 0.001 0.000 0.304 224 F C 1.032 176.831 175.800 -0.003 0.000 1.094 224 F CA 0.393 58.392 58.000 -0.003 0.000 1.275 224 F CB 1.216 40.221 39.000 0.009 0.000 1.073 224 F HN 0.169 nan 8.300 nan 0.000 0.586 225 G N 1.167 110.033 108.800 0.111 0.000 2.627 225 G HA2 -0.246 3.715 3.960 0.000 0.000 0.214 225 G HA3 -0.246 3.715 3.960 0.000 0.000 0.214 225 G C -0.406 174.543 174.900 0.081 0.000 1.331 225 G CA -0.618 44.526 45.100 0.074 0.000 0.891 225 G HN 0.538 nan 8.290 nan 0.000 0.539 226 N N -0.804 117.936 118.700 0.067 0.000 2.260 226 N HA 0.328 5.068 4.740 0.000 0.000 0.230 226 N C 1.514 177.068 175.510 0.072 0.000 1.323 226 N CA 0.491 53.580 53.050 0.066 0.000 0.897 226 N CB 0.434 38.956 38.487 0.058 0.000 1.146 226 N HN 0.903 nan 8.380 nan 0.000 0.460 227 V N -0.080 119.873 119.914 0.066 0.000 2.324 227 V HA -0.246 3.874 4.120 0.000 0.000 0.250 227 V C 2.156 178.295 176.094 0.075 0.000 1.060 227 V CA 1.714 64.054 62.300 0.066 0.000 1.042 227 V CB -0.951 30.907 31.823 0.058 0.000 0.650 227 V HN 0.597 nan 8.190 nan 0.000 0.450 228 L N -0.485 120.787 121.223 0.082 0.000 2.131 228 L HA -0.160 4.180 4.340 0.000 0.000 0.210 228 L C 2.285 179.196 176.870 0.068 0.000 1.092 228 L CA 1.371 56.263 54.840 0.088 0.000 0.759 228 L CB -0.725 41.388 42.059 0.091 0.000 0.903 228 L HN 0.363 nan 8.230 nan 0.000 0.435 229 D N 0.356 120.797 120.400 0.068 0.000 2.117 229 D HA -0.112 4.528 4.640 0.000 0.000 0.198 229 D C 2.313 178.655 176.300 0.070 0.000 0.982 229 D CA 1.206 55.249 54.000 0.072 0.000 0.828 229 D CB -0.004 40.847 40.800 0.085 0.000 0.967 229 D HN 0.319 nan 8.370 nan 0.000 0.464 230 I N 0.882 121.492 120.570 0.067 0.000 2.179 230 I HA -0.215 3.955 4.170 0.000 0.000 0.242 230 I C 2.470 178.576 176.117 -0.018 0.000 1.088 230 I CA 0.730 62.041 61.300 0.020 0.000 1.357 230 I CB -0.153 37.861 38.000 0.023 0.000 1.051 230 I HN -0.064 nan 8.210 nan 0.000 0.409 231 I N 0.828 121.406 120.570 0.012 0.000 2.208 231 I HA -0.333 3.837 4.170 0.000 0.000 0.245 231 I C 2.182 178.294 176.117 -0.009 0.000 1.097 231 I CA 1.864 63.166 61.300 0.004 0.000 1.363 231 I CB -0.452 37.570 38.000 0.036 0.000 1.051 231 I HN 0.289 nan 8.210 nan 0.000 0.413 232 D N 0.353 120.757 120.400 0.008 0.000 2.264 232 D HA -0.197 4.443 4.640 0.000 0.000 0.208 232 D C 2.012 178.311 176.300 -0.002 0.000 0.966 232 D CA 1.159 55.162 54.000 0.005 0.000 0.864 232 D CB 0.141 40.955 40.800 0.023 0.000 0.933 232 D HN 0.362 nan 8.370 nan 0.000 0.499 233 Q N -0.596 119.197 119.800 -0.011 0.000 2.319 233 Q HA 0.192 4.532 4.340 0.000 0.000 0.202 233 Q C 0.150 176.101 176.000 -0.082 0.000 0.896 233 Q CA -0.252 55.535 55.803 -0.025 0.000 0.942 233 Q CB 0.696 29.436 28.738 0.003 0.000 1.083 233 Q HN 0.339 nan 8.270 nan 0.000 0.510 234 L N 3.780 124.951 121.223 -0.085 0.000 2.525 234 L HA 0.100 4.440 4.340 0.000 0.000 0.278 234 L C -1.690 175.136 176.870 -0.073 0.000 1.218 234 L CA -1.107 53.675 54.840 -0.098 0.000 0.878 234 L CB -0.311 41.703 42.059 -0.075 0.000 1.127 234 L HN 0.026 nan 8.230 nan 0.000 0.492 235 P HA 0.331 nan 4.420 nan 0.000 0.281 235 P C -0.917 176.292 177.300 -0.152 0.000 1.249 235 P CA -0.606 62.430 63.100 -0.107 0.000 0.810 235 P CB 1.314 32.966 31.700 -0.080 0.000 1.008 236 L N 2.792 123.877 121.223 -0.229 0.000 2.357 236 L HA 0.397 4.738 4.340 0.000 0.000 0.273 236 L C -1.745 175.023 176.870 -0.170 0.000 1.080 236 L CA -2.184 52.451 54.840 -0.341 0.000 0.803 236 L CB 0.829 42.500 42.059 -0.646 0.000 1.174 236 L HN 0.292 nan 8.230 nan 0.000 0.443 237 P HA 0.285 nan 4.420 nan 0.000 0.271 237 P C -0.338 176.957 177.300 -0.009 0.000 1.216 237 P CA 0.077 63.178 63.100 0.002 0.000 0.776 237 P CB 1.239 32.990 31.700 0.084 0.000 0.881 238 G N 2.101 110.877 108.800 -0.040 0.000 2.282 238 G HA2 0.071 4.031 3.960 0.000 0.000 0.274 238 G HA3 0.071 4.031 3.960 0.000 0.000 0.274 238 G C 0.100 174.936 174.900 -0.107 0.000 1.718 238 G CA -0.620 44.433 45.100 -0.078 0.000 0.927 238 G HN 0.293 nan 8.290 nan 0.000 0.733 239 K N 0.446 120.790 120.400 -0.092 0.000 2.323 239 K HA 0.080 4.400 4.320 0.000 0.000 0.197 239 K C 1.129 177.661 176.600 -0.112 0.000 1.043 239 K CA 0.405 56.645 56.287 -0.079 0.000 0.997 239 K CB 0.133 32.608 32.500 -0.040 0.000 0.807 239 K HN 0.655 nan 8.250 nan 0.000 0.497 240 Q N 1.436 121.126 119.800 -0.184 0.000 2.386 240 Q HA -0.006 4.334 4.340 0.000 0.000 0.282 240 Q C 1.160 177.008 176.000 -0.254 0.000 1.050 240 Q CA 0.149 55.814 55.803 -0.231 0.000 0.918 240 Q CB 0.577 29.058 28.738 -0.427 0.000 1.266 240 Q HN -0.231 nan 8.270 nan 0.000 0.423 241 K N 1.529 121.870 120.400 -0.098 0.000 2.032 241 K HA -0.193 4.127 4.320 0.000 0.000 0.209 241 K C 1.953 178.535 176.600 -0.029 0.000 1.048 241 K CA 1.769 58.034 56.287 -0.038 0.000 0.927 241 K CB -0.514 32.007 32.500 0.035 0.000 0.712 241 K HN 0.849 nan 8.250 nan 0.000 0.441 242 Y N -0.265 120.044 120.300 0.014 0.000 2.256 242 Y HA -0.127 4.423 4.550 0.001 0.000 0.288 242 Y C 1.837 177.741 175.900 0.007 0.000 1.155 242 Y CA 0.783 58.892 58.100 0.015 0.000 1.203 242 Y CB -0.600 37.875 38.460 0.026 0.000 0.980 242 Y HN -0.132 nan 8.280 nan 0.000 0.530 243 I N 1.093 121.373 120.570 -0.484 0.000 2.353 243 I HA -0.228 3.943 4.170 0.000 0.000 0.248 243 I C 2.615 178.644 176.117 -0.147 0.000 1.119 243 I CA 1.558 62.674 61.300 -0.306 0.000 1.417 243 I CB -1.173 36.578 38.000 -0.415 0.000 1.078 243 I HN 0.488 nan 8.210 nan 0.000 0.421 244 Q N 1.049 120.769 119.800 -0.133 0.000 2.079 244 Q HA -0.197 4.144 4.340 0.000 0.000 0.200 244 Q C 1.885 177.863 176.000 -0.037 0.000 0.974 244 Q CA 1.705 57.462 55.803 -0.076 0.000 0.840 244 Q CB 0.015 28.715 28.738 -0.063 0.000 0.898 244 Q HN 0.563 nan 8.270 nan 0.000 0.430 245 N N 0.084 118.779 118.700 -0.009 0.000 2.166 245 N HA -0.166 4.575 4.740 0.000 0.000 0.186 245 N C 1.804 177.324 175.510 0.018 0.000 1.019 245 N CA 0.814 53.874 53.050 0.018 0.000 0.856 245 N CB -0.053 38.465 38.487 0.051 0.000 0.993 245 N HN 0.159 nan 8.380 nan 0.000 0.426 246 L N 1.703 122.939 121.223 0.023 0.000 2.083 246 L HA -0.063 4.277 4.340 0.000 0.000 0.209 246 L C 1.360 178.218 176.870 -0.019 0.000 1.083 246 L CA 1.637 56.487 54.840 0.017 0.000 0.752 246 L CB -0.466 41.611 42.059 0.030 0.000 0.899 246 L HN 0.120 nan 8.230 nan 0.000 0.433 247 N N 0.048 118.722 118.700 -0.043 0.000 2.453 247 N HA -0.013 4.728 4.740 0.000 0.000 0.183 247 N C 1.278 176.766 175.510 -0.036 0.000 1.041 247 N CA 1.088 54.105 53.050 -0.054 0.000 0.900 247 N CB -0.155 38.290 38.487 -0.070 0.000 0.961 247 N HN 0.504 nan 8.380 nan 0.000 0.443 248 A N -0.743 122.064 122.820 -0.022 0.000 2.500 248 A HA 0.297 4.617 4.320 0.000 0.000 0.267 248 A C 1.153 178.734 177.584 -0.004 0.000 1.290 248 A CA -0.205 51.823 52.037 -0.014 0.000 0.928 248 A CB 0.272 19.265 19.000 -0.011 0.000 1.066 248 A HN 0.030 nan 8.150 nan 0.000 0.516 249 S N -0.508 115.192 115.700 0.000 0.000 2.593 249 S HA 0.083 4.553 4.470 0.000 0.000 0.236 249 S C 1.304 175.917 174.600 0.023 0.000 0.991 249 S CA 0.150 58.358 58.200 0.014 0.000 0.963 249 S CB 0.228 63.441 63.200 0.021 0.000 0.865 249 S HN 0.740 nan 8.310 nan 0.000 0.488 250 E N 2.610 122.816 120.200 0.009 0.000 2.095 250 E HA -0.299 4.052 4.350 0.000 0.000 0.212 250 E C 1.496 178.127 176.600 0.053 0.000 1.044 250 E CA 1.982 58.390 56.400 0.013 0.000 0.857 250 E CB -0.087 29.599 29.700 -0.022 0.000 0.764 250 E HN 0.581 nan 8.360 nan 0.000 0.462 251 E N -0.290 119.936 120.200 0.043 0.000 2.150 251 E HA -0.173 4.178 4.350 0.000 0.000 0.193 251 E C 2.172 178.859 176.600 0.144 0.000 0.985 251 E CA 0.799 57.259 56.400 0.099 0.000 0.814 251 E CB -0.101 29.631 29.700 0.052 0.000 0.752 251 E HN 0.261 nan 8.360 nan 0.000 0.466 252 L N 0.968 122.240 121.223 0.081 0.000 2.027 252 L HA -0.152 4.189 4.340 0.000 0.000 0.206 252 L C 2.036 178.940 176.870 0.057 0.000 1.074 252 L CA 1.506 56.380 54.840 0.057 0.000 0.745 252 L CB -0.275 41.805 42.059 0.035 0.000 0.898 252 L HN 0.102 nan 8.230 nan 0.000 0.433 253 L N -1.692 119.575 121.223 0.073 0.000 2.083 253 L HA -0.225 4.115 4.340 0.000 0.000 0.209 253 L C 2.436 179.361 176.870 0.091 0.000 1.083 253 L CA 1.374 56.254 54.840 0.066 0.000 0.752 253 L CB -0.671 41.430 42.059 0.070 0.000 0.899 253 L HN 0.327 nan 8.230 nan 0.000 0.433 254 F N 0.744 120.682 119.950 -0.020 0.000 2.113 254 F HA -0.180 4.347 4.527 0.001 0.000 0.297 254 F C 2.830 178.594 175.800 -0.059 0.000 1.103 254 F CA 1.497 59.483 58.000 -0.023 0.000 1.248 254 F CB -0.279 38.714 39.000 -0.012 0.000 0.999 254 F HN -0.135 nan 8.300 nan 0.000 0.475 255 R N 0.352 120.798 120.500 -0.089 0.000 2.075 255 R HA -0.171 4.169 4.340 0.000 0.000 0.232 255 R C 1.917 178.063 176.300 -0.257 0.000 1.126 255 R CA 1.823 57.794 56.100 -0.215 0.000 0.963 255 R CB -0.529 29.752 30.300 -0.031 0.000 0.858 255 R HN 0.269 nan 8.270 nan 0.000 0.435 256 N N 1.087 119.702 118.700 -0.142 0.000 2.120 256 N HA -0.182 4.558 4.740 0.000 0.000 0.188 256 N C 1.622 177.033 175.510 -0.165 0.000 1.024 256 N CA 0.935 53.911 53.050 -0.123 0.000 0.852 256 N CB -0.393 38.059 38.487 -0.058 0.000 1.003 256 N HN 0.147 nan 8.380 nan 0.000 0.424 257 L N 1.096 122.217 121.223 -0.169 0.000 2.042 257 L HA -0.028 4.312 4.340 0.000 0.000 0.210 257 L C 1.818 178.552 176.870 -0.226 0.000 1.076 257 L CA 1.349 56.106 54.840 -0.140 0.000 0.749 257 L CB -0.495 41.515 42.059 -0.081 0.000 0.893 257 L HN 0.166 nan 8.230 nan 0.000 0.432 258 I N -1.152 119.113 120.570 -0.508 0.000 2.286 258 I HA -0.317 3.853 4.170 0.000 0.000 0.248 258 I C 2.221 177.991 176.117 -0.578 0.000 1.115 258 I CA 1.245 61.980 61.300 -0.941 0.000 1.392 258 I CB -0.294 36.970 38.000 -1.227 0.000 1.065 258 I HN 0.264 nan 8.210 nan 0.000 0.418 259 L N 0.070 121.047 121.223 -0.409 0.000 2.217 259 L HA -0.086 4.255 4.340 0.000 0.000 0.211 259 L C 2.239 179.028 176.870 -0.135 0.000 1.107 259 L CA 0.723 55.401 54.840 -0.269 0.000 0.783 259 L CB -0.412 41.512 42.059 -0.225 0.000 0.919 259 L HN 0.263 nan 8.230 nan 0.000 0.442 260 V N -5.646 114.199 119.914 -0.115 0.000 3.635 260 V HA 0.169 4.289 4.120 0.000 0.000 0.266 260 V C 0.657 176.718 176.094 -0.055 0.000 1.316 260 V CA -0.019 62.233 62.300 -0.081 0.000 1.060 260 V CB 0.113 31.866 31.823 -0.117 0.000 0.820 260 V HN 0.108 nan 8.190 nan 0.000 0.447 261 D N 1.080 121.482 120.400 0.004 0.000 2.558 261 D HA 0.213 4.853 4.640 0.000 0.000 0.221 261 D C 1.053 177.409 176.300 0.093 0.000 1.143 261 D CA -0.141 53.898 54.000 0.064 0.000 1.010 261 D CB 0.585 41.472 40.800 0.145 0.000 1.068 261 D HN 0.161 nan 8.370 nan 0.000 0.511 262 L N 4.271 125.497 121.223 0.005 0.000 1.990 262 L HA -0.096 4.244 4.340 0.000 0.000 0.213 262 L C -0.545 176.286 176.870 -0.065 0.000 1.072 262 L CA 1.885 56.701 54.840 -0.040 0.000 0.755 262 L CB -1.647 40.354 42.059 -0.097 0.000 0.889 262 L HN 0.368 nan 8.230 nan 0.000 0.432 263 P HA -0.128 nan 4.420 nan 0.000 0.215 263 P C 1.671 178.896 177.300 -0.125 0.000 1.157 263 P CA 1.692 64.740 63.100 -0.087 0.000 0.874 263 P CB -0.122 31.535 31.700 -0.072 0.000 0.790 264 T N -2.047 112.405 114.554 -0.170 0.000 2.821 264 T HA -0.142 4.208 4.350 0.000 0.000 0.267 264 T C 1.114 175.456 174.700 -0.596 0.000 1.046 264 T CA 1.453 63.325 62.100 -0.381 0.000 1.139 264 T CB -0.786 67.788 68.868 -0.489 0.000 0.871 264 T HN 0.161 nan 8.240 nan 0.000 0.454 265 Y N 0.312 120.522 120.300 -0.151 0.000 2.458 265 Y HA 0.176 4.726 4.550 0.001 0.000 0.256 265 Y C 2.551 178.202 175.900 -0.416 0.000 1.159 265 Y CA -0.909 57.029 58.100 -0.271 0.000 1.261 265 Y CB -0.854 37.461 38.460 -0.241 0.000 1.119 265 Y HN 0.413 nan 8.280 nan 0.000 0.524 266 C N -2.046 117.136 119.300 -0.197 0.000 2.401 266 C HA -0.173 4.288 4.460 0.000 0.000 0.276 266 C C 2.265 177.069 174.990 -0.311 0.000 1.233 266 C CA 0.877 59.765 59.018 -0.217 0.000 1.753 266 C CB -1.471 26.212 27.740 -0.094 0.000 2.029 266 C HN 0.318 nan 8.230 nan 0.000 0.478 267 V N 2.365 122.098 119.914 -0.301 0.000 2.427 267 V HA -0.185 3.935 4.120 0.000 0.000 0.248 267 V C 2.336 178.221 176.094 -0.349 0.000 1.051 267 V CA 2.659 64.721 62.300 -0.398 0.000 1.048 267 V CB -0.938 30.725 31.823 -0.266 0.000 0.666 267 V HN 0.514 nan 8.190 nan 0.000 0.456 268 D N 0.879 121.074 120.400 -0.343 0.000 2.144 268 D HA -0.051 4.589 4.640 0.000 0.000 0.200 268 D C 2.170 178.137 176.300 -0.554 0.000 0.978 268 D CA 1.287 55.086 54.000 -0.335 0.000 0.833 268 D CB -0.317 40.351 40.800 -0.221 0.000 0.961 268 D HN 0.435 nan 8.370 nan 0.000 0.470 269 A N 0.396 122.687 122.820 -0.882 0.000 1.972 269 A HA -0.105 4.216 4.320 0.000 0.000 0.219 269 A C 2.113 179.519 177.584 -0.296 0.000 1.169 269 A CA 0.889 52.491 52.037 -0.725 0.000 0.635 269 A CB -0.603 18.022 19.000 -0.624 0.000 0.810 269 A HN 0.204 nan 8.150 nan 0.000 0.446 270 I N -0.706 119.680 120.570 -0.307 0.000 2.480 270 I HA -0.110 4.061 4.170 0.000 0.000 0.251 270 I C 2.694 178.709 176.117 -0.169 0.000 1.124 270 I CA 0.837 61.989 61.300 -0.246 0.000 1.444 270 I CB -0.198 37.610 38.000 -0.320 0.000 1.098 270 I HN 0.299 nan 8.210 nan 0.000 0.428 271 A N 0.845 123.564 122.820 -0.168 0.000 2.168 271 A HA 0.098 4.418 4.320 0.000 0.000 0.215 271 A C 2.431 180.000 177.584 -0.025 0.000 1.152 271 A CA 1.156 53.140 52.037 -0.089 0.000 0.716 271 A CB -0.501 18.446 19.000 -0.087 0.000 0.794 271 A HN 0.389 nan 8.150 nan 0.000 0.465 272 A N -0.030 122.791 122.820 0.002 0.000 2.125 272 A HA 0.055 4.375 4.320 0.000 0.000 0.219 272 A C 1.851 179.458 177.584 0.039 0.000 1.156 272 A CA 1.675 53.761 52.037 0.081 0.000 0.671 272 A CB -0.698 18.423 19.000 0.201 0.000 0.794 272 A HN 1.165 nan 8.150 nan 0.000 0.459 273 V N -4.369 115.547 119.914 0.005 0.000 3.542 273 V HA 0.598 4.719 4.120 0.000 0.000 0.296 273 V C 0.614 176.706 176.094 -0.003 0.000 1.364 273 V CA 0.179 62.478 62.300 -0.001 0.000 1.118 273 V CB -0.850 30.965 31.823 -0.013 0.000 0.972 273 V HN 1.425 nan 8.190 nan 0.000 0.430 274 G N -0.175 108.623 108.800 -0.004 0.000 2.801 274 G HA2 0.003 3.963 3.960 0.000 0.000 0.648 274 G HA3 0.003 3.963 3.960 0.000 0.000 0.648 274 G C -0.326 174.572 174.900 -0.005 0.000 1.415 274 G CA 0.000 45.100 45.100 0.000 0.000 0.887 274 G HN -0.032 nan 8.290 nan 0.000 0.627 275 Q N 0.487 120.288 119.800 0.001 0.000 2.119 275 Q HA -0.093 4.248 4.340 0.000 0.000 0.201 275 Q C 2.429 178.437 176.000 0.013 0.000 0.972 275 Q CA 2.213 58.016 55.803 0.000 0.000 0.847 275 Q CB -0.086 28.655 28.738 0.005 0.000 0.903 275 Q HN 0.896 nan 8.270 nan 0.000 0.433 276 D N -0.609 119.803 120.400 0.019 0.000 2.117 276 D HA -0.123 4.517 4.640 0.000 0.000 0.197 276 D C 1.851 178.178 176.300 0.046 0.000 0.987 276 D CA 1.086 55.105 54.000 0.032 0.000 0.829 276 D CB -0.549 40.269 40.800 0.029 0.000 0.961 276 D HN 0.089 nan 8.370 nan 0.000 0.460 277 V N 0.765 120.701 119.914 0.036 0.000 2.515 277 V HA -0.180 3.940 4.120 0.000 0.000 0.250 277 V C 2.600 178.736 176.094 0.070 0.000 1.058 277 V CA 1.130 63.459 62.300 0.048 0.000 1.064 277 V CB -0.594 31.237 31.823 0.014 0.000 0.675 277 V HN 0.139 nan 8.190 nan 0.000 0.461 278 L N 0.308 121.551 121.223 0.034 0.000 2.093 278 L HA -0.112 4.229 4.340 0.000 0.000 0.208 278 L C 2.051 178.987 176.870 0.110 0.000 1.085 278 L CA 1.971 56.833 54.840 0.036 0.000 0.755 278 L CB -0.795 41.230 42.059 -0.056 0.000 0.904 278 L HN 0.277 nan 8.230 nan 0.000 0.435 279 D N -0.322 120.127 120.400 0.082 0.000 2.144 279 D HA -0.208 4.432 4.640 0.000 0.000 0.200 279 D C 2.052 178.417 176.300 0.109 0.000 0.978 279 D CA 1.189 55.241 54.000 0.086 0.000 0.833 279 D CB -0.004 40.831 40.800 0.059 0.000 0.961 279 D HN 0.401 nan 8.370 nan 0.000 0.470 280 K N -0.344 120.132 120.400 0.128 0.000 2.097 280 K HA -0.128 4.193 4.320 0.000 0.000 0.205 280 K C 2.026 178.751 176.600 0.207 0.000 1.050 280 K CA 0.516 56.893 56.287 0.149 0.000 0.938 280 K CB -0.128 32.461 32.500 0.148 0.000 0.718 280 K HN -0.035 nan 8.250 nan 0.000 0.442 281 F N 1.679 121.666 119.950 0.062 0.000 2.146 281 F HA -0.143 4.384 4.527 0.001 0.000 0.298 281 F C 2.022 177.848 175.800 0.044 0.000 1.096 281 F CA 1.603 59.621 58.000 0.031 0.000 1.275 281 F CB -0.627 38.379 39.000 0.010 0.000 1.008 281 F HN -0.029 nan 8.300 nan 0.000 0.480 282 T N 0.111 114.721 114.554 0.093 0.000 2.746 282 T HA -0.230 4.121 4.350 0.000 0.000 0.267 282 T C 2.014 176.677 174.700 -0.062 0.000 1.039 282 T CA 1.739 63.855 62.100 0.026 0.000 1.142 282 T CB -0.273 68.693 68.868 0.163 0.000 0.866 282 T HN 0.197 nan 8.240 nan 0.000 0.444 283 K N 0.685 121.087 120.400 0.003 0.000 2.057 283 K HA -0.134 4.186 4.320 0.000 0.000 0.206 283 K C 1.828 178.428 176.600 -0.000 0.000 1.050 283 K CA 1.470 57.764 56.287 0.011 0.000 0.935 283 K CB -0.031 32.498 32.500 0.048 0.000 0.715 283 K HN 0.144 nan 8.250 nan 0.000 0.439 284 D N 0.925 121.328 120.400 0.005 0.000 2.097 284 D HA -0.164 4.476 4.640 0.000 0.000 0.195 284 D C 1.880 178.163 176.300 -0.028 0.000 0.989 284 D CA 1.598 55.639 54.000 0.069 0.000 0.827 284 D CB -0.211 40.750 40.800 0.268 0.000 0.966 284 D HN 0.473 nan 8.370 nan 0.000 0.456 285 I N -1.646 118.745 120.570 -0.298 0.000 2.546 285 I HA -0.099 4.071 4.170 0.000 0.000 0.255 285 I C 2.139 178.171 176.117 -0.141 0.000 1.163 285 I CA 0.779 61.894 61.300 -0.309 0.000 1.457 285 I CB -0.478 37.148 38.000 -0.623 0.000 1.092 285 I HN -0.078 nan 8.210 nan 0.000 0.434 286 L N 1.090 122.242 121.223 -0.118 0.000 2.109 286 L HA -0.104 4.236 4.340 0.000 0.000 0.207 286 L C 2.802 179.667 176.870 -0.009 0.000 1.086 286 L CA 1.362 56.167 54.840 -0.058 0.000 0.760 286 L CB -0.515 41.514 42.059 -0.050 0.000 0.910 286 L HN 0.356 nan 8.230 nan 0.000 0.437 287 E N 0.903 121.109 120.200 0.010 0.000 2.072 287 E HA -0.214 4.136 4.350 0.000 0.000 0.191 287 E C 2.330 178.966 176.600 0.059 0.000 0.985 287 E CA 1.093 57.516 56.400 0.038 0.000 0.801 287 E CB 0.027 29.761 29.700 0.056 0.000 0.750 287 E HN 0.449 nan 8.360 nan 0.000 0.452 288 I N 1.100 121.718 120.570 0.080 0.000 2.163 288 I HA -0.263 3.907 4.170 0.000 0.000 0.243 288 I C 2.469 178.656 176.117 0.117 0.000 1.085 288 I CA 1.201 62.571 61.300 0.118 0.000 1.347 288 I CB -0.287 37.806 38.000 0.156 0.000 1.044 288 I HN 0.154 nan 8.210 nan 0.000 0.408 289 A N -0.421 122.456 122.820 0.096 0.000 2.168 289 A HA -0.066 4.254 4.320 0.000 0.000 0.215 289 A C 0.705 178.311 177.584 0.037 0.000 1.152 289 A CA 0.555 52.654 52.037 0.104 0.000 0.716 289 A CB -0.204 18.846 19.000 0.084 0.000 0.794 289 A HN 0.523 nan 8.150 nan 0.000 0.465 290 E N 0.000 120.221 120.200 0.035 0.000 2.725 290 E HA 0.000 4.350 4.350 0.000 0.000 0.291 290 E CA 0.000 56.410 56.400 0.017 0.000 0.976 290 E CB 0.000 29.710 29.700 0.017 0.000 0.812 290 E HN 0.000 nan 8.360 nan 0.000 0.440