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 2zjs_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGAE LMKPGASVKI ScKATGYTFS SYWIAWVKQR PGHGLEWIGE DATA SEQUENCE ILPGSGSTNY NEKFKGKATF TADTSSNTAY MQLSSLTSED SAVYYcARSP DATA SEQUENCE YYYGNWDYWG QGTTLTVSSA KTTPPSVYPL APGSAAQTNS MVTLGcLVKG DATA SEQUENCE YFPEPVTVTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVP SSTWPSETVT DATA SEQUENCE cNVAHPASST KVDKKIVPRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.955 176.000 -0.075 0.000 1.003 1 Q CA 0.000 55.781 55.803 -0.037 0.000 1.022 1 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 2 V N 2.590 122.396 119.914 -0.180 0.000 2.584 2 V HA 0.050 4.170 4.120 -0.000 0.000 0.303 2 V C 0.021 176.009 176.094 -0.177 0.000 1.035 2 V CA 0.927 63.064 62.300 -0.273 0.000 1.172 2 V CB 0.554 31.804 31.823 -0.955 0.000 0.896 2 V HN 0.555 nan 8.190 nan 0.000 0.486 3 Q N 4.772 124.544 119.800 -0.046 0.000 2.295 3 Q HA 0.509 4.849 4.340 -0.000 0.000 0.268 3 Q C -2.060 173.963 176.000 0.039 0.000 1.010 3 Q CA -0.700 55.113 55.803 0.016 0.000 0.856 3 Q CB 2.241 30.982 28.738 0.004 0.000 1.349 3 Q HN 0.753 nan 8.270 nan 0.000 0.412 4 L N 2.956 124.224 121.223 0.075 0.000 2.325 4 L HA 0.525 4.865 4.340 -0.000 0.000 0.281 4 L C -0.432 176.467 176.870 0.047 0.000 1.004 4 L CA -0.652 54.222 54.840 0.055 0.000 0.823 4 L CB 2.034 44.138 42.059 0.075 0.000 1.236 4 L HN 0.530 nan 8.230 nan 0.000 0.415 5 Q N 3.015 122.823 119.800 0.014 0.000 2.293 5 Q HA 0.414 4.754 4.340 -0.000 0.000 0.261 5 Q C -0.941 175.079 176.000 0.032 0.000 0.960 5 Q CA -0.528 55.289 55.803 0.024 0.000 0.882 5 Q CB 2.593 31.334 28.738 0.006 0.000 1.275 5 Q HN 0.528 nan 8.270 nan 0.000 0.445 6 Q N 0.528 120.364 119.800 0.060 0.000 2.195 6 Q HA 0.432 4.771 4.340 -0.000 0.000 0.250 6 Q C -0.386 175.669 176.000 0.092 0.000 0.988 6 Q CA -0.666 55.194 55.803 0.095 0.000 0.911 6 Q CB 1.642 30.447 28.738 0.112 0.000 1.258 6 Q HN 0.558 nan 8.270 nan 0.000 0.475 7 S N 0.219 115.993 115.700 0.123 0.000 2.569 7 S HA 0.157 4.627 4.470 -0.000 0.000 0.274 7 S C 0.339 174.983 174.600 0.074 0.000 1.353 7 S CA -0.277 57.981 58.200 0.098 0.000 1.023 7 S CB 0.350 63.617 63.200 0.112 0.000 0.876 7 S HN 0.665 nan 8.310 nan 0.000 0.540 8 G N 0.310 109.144 108.800 0.056 0.000 2.636 8 G HA2 0.472 4.432 3.960 -0.000 0.000 0.246 8 G HA3 0.472 4.432 3.960 -0.000 0.000 0.246 8 G C 0.064 174.991 174.900 0.045 0.000 1.216 8 G CA -0.344 44.781 45.100 0.042 0.000 0.854 8 G HN 0.986 nan 8.290 nan 0.000 0.572 9 A N 0.364 123.205 122.820 0.035 0.000 2.531 9 A HA 0.406 4.726 4.320 -0.000 0.000 0.236 9 A C 0.510 178.119 177.584 0.040 0.000 1.062 9 A CA 0.289 52.350 52.037 0.040 0.000 0.760 9 A CB 0.134 19.149 19.000 0.025 0.000 0.995 9 A HN 0.654 nan 8.150 nan 0.000 0.501 10 E N 0.976 121.208 120.200 0.054 0.000 2.244 10 E HA 0.625 4.975 4.350 -0.000 0.000 0.266 10 E C -1.274 175.365 176.600 0.064 0.000 0.914 10 E CA -0.683 55.747 56.400 0.050 0.000 0.794 10 E CB 2.143 31.868 29.700 0.043 0.000 1.210 10 E HN 0.580 nan 8.360 nan 0.000 0.414 11 L N 1.682 122.942 121.223 0.063 0.000 2.333 11 L HA 0.603 4.943 4.340 -0.000 0.000 0.269 11 L C -0.857 176.063 176.870 0.083 0.000 1.010 11 L CA -0.664 54.231 54.840 0.092 0.000 0.818 11 L CB 1.688 43.808 42.059 0.101 0.000 1.306 11 L HN 0.514 nan 8.230 nan 0.000 0.430 12 M N 1.883 121.542 119.600 0.098 0.000 2.732 12 M HA 0.405 4.885 4.480 -0.000 0.000 0.272 12 M C -1.813 174.526 176.300 0.066 0.000 1.203 12 M CA -0.526 54.814 55.300 0.067 0.000 0.841 12 M CB 2.373 35.000 32.600 0.045 0.000 1.685 12 M HN 0.219 nan 8.290 nan 0.000 0.492 13 K N 1.553 121.976 120.400 0.039 0.000 2.207 13 K HA 0.634 4.954 4.320 -0.000 0.000 0.255 13 K C -2.574 174.033 176.600 0.011 0.000 0.941 13 K CA -1.788 54.514 56.287 0.024 0.000 0.825 13 K CB 1.271 33.780 32.500 0.016 0.000 1.119 13 K HN 0.286 nan 8.250 nan 0.000 0.430 14 P HA -0.097 nan 4.420 nan 0.000 0.255 14 P C 0.458 177.753 177.300 -0.008 0.000 1.173 14 P CA 1.150 64.247 63.100 -0.004 0.000 0.780 14 P CB 0.171 31.863 31.700 -0.014 0.000 0.758 15 G N 2.211 111.006 108.800 -0.009 0.000 2.352 15 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.204 15 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.204 15 G C 0.534 175.423 174.900 -0.017 0.000 1.004 15 G CA 0.028 45.119 45.100 -0.015 0.000 0.648 15 G HN 0.773 nan 8.290 nan 0.000 0.491 16 A N 0.119 122.931 122.820 -0.013 0.000 2.267 16 A HA 0.863 5.183 4.320 -0.000 0.000 0.276 16 A C 0.869 178.438 177.584 -0.025 0.000 1.336 16 A CA 1.209 53.236 52.037 -0.016 0.000 0.815 16 A CB 0.290 19.286 19.000 -0.007 0.000 1.256 16 A HN 1.986 nan 8.150 nan 0.000 0.512 17 S N -2.965 112.715 115.700 -0.033 0.000 2.596 17 S HA 0.688 5.158 4.470 -0.000 0.000 0.270 17 S C -1.211 173.353 174.600 -0.059 0.000 1.155 17 S CA -0.616 57.552 58.200 -0.052 0.000 0.827 17 S CB 1.306 64.468 63.200 -0.065 0.000 1.130 17 S HN 1.090 nan 8.310 nan 0.000 0.467 18 V N 0.757 120.619 119.914 -0.086 0.000 2.808 18 V HA 0.549 4.669 4.120 -0.000 0.000 0.308 18 V C -0.755 175.262 176.094 -0.128 0.000 1.099 18 V CA -0.759 61.486 62.300 -0.092 0.000 0.920 18 V CB 2.086 33.854 31.823 -0.092 0.000 1.014 18 V HN 0.888 nan 8.190 nan 0.000 0.425 19 K N 4.225 124.562 120.400 -0.104 0.000 2.159 19 K HA 0.735 5.055 4.320 -0.000 0.000 0.266 19 K C -0.824 175.759 176.600 -0.029 0.000 0.975 19 K CA -0.505 55.724 56.287 -0.096 0.000 0.865 19 K CB 1.785 34.208 32.500 -0.128 0.000 1.087 19 K HN 0.720 nan 8.250 nan 0.000 0.446 20 I N -1.199 119.343 120.570 -0.047 0.000 2.797 20 I HA 0.472 4.642 4.170 -0.000 0.000 0.307 20 I C -0.185 176.084 176.117 0.252 0.000 1.033 20 I CA -0.888 60.447 61.300 0.058 0.000 1.071 20 I CB 2.013 40.011 38.000 -0.003 0.000 1.255 20 I HN 0.410 nan 8.210 nan 0.000 0.445 21 S N 3.344 119.217 115.700 0.289 0.000 2.475 21 S HA 0.539 5.009 4.470 -0.000 0.000 0.298 21 S C -0.873 173.875 174.600 0.247 0.000 1.119 21 S CA -0.472 57.855 58.200 0.212 0.000 1.085 21 S CB 1.444 64.723 63.200 0.131 0.000 1.028 21 S HN 0.831 nan 8.310 nan 0.000 0.489 22 c N 5.227 123.911 118.600 0.140 0.000 2.321 22 c HA 0.555 5.125 4.570 -0.000 0.000 0.323 22 c C -0.212 173.828 174.090 -0.083 0.000 1.191 22 c CA -0.695 55.646 56.329 0.020 0.000 1.455 22 c CB -0.331 42.110 42.510 -0.115 0.000 2.083 22 c HN 1.035 nan 8.230 nan 0.000 0.442 23 K N 4.461 124.805 120.400 -0.093 0.000 2.257 23 K HA 0.585 4.905 4.320 -0.000 0.000 0.270 23 K C 0.054 176.542 176.600 -0.187 0.000 1.098 23 K CA -0.075 56.111 56.287 -0.168 0.000 0.943 23 K CB 0.516 32.948 32.500 -0.114 0.000 1.316 23 K HN 0.818 nan 8.250 nan 0.000 0.447 24 A N 3.085 125.713 122.820 -0.320 0.000 2.320 24 A HA 0.294 4.614 4.320 -0.000 0.000 0.287 24 A C -0.206 177.141 177.584 -0.395 0.000 1.181 24 A CA -0.237 51.632 52.037 -0.280 0.000 0.831 24 A CB 0.735 19.616 19.000 -0.198 0.000 1.102 24 A HN 0.640 nan 8.150 nan 0.000 0.513 25 T N 0.675 115.065 114.554 -0.274 0.000 3.170 25 T HA 0.565 4.915 4.350 -0.000 0.000 0.315 25 T C 0.234 174.826 174.700 -0.180 0.000 0.967 25 T CA 0.602 62.551 62.100 -0.252 0.000 1.024 25 T CB 0.409 69.179 68.868 -0.163 0.000 1.018 25 T HN 2.219 nan 8.240 nan 0.000 0.449 26 G N 2.825 111.498 108.800 -0.212 0.000 2.559 26 G HA2 0.145 4.105 3.960 -0.000 0.000 0.202 26 G HA3 0.145 4.105 3.960 -0.000 0.000 0.202 26 G C -0.432 174.492 174.900 0.040 0.000 0.992 26 G CA 0.251 45.310 45.100 -0.068 0.000 0.764 26 G HN 1.501 nan 8.290 nan 0.000 0.525 27 Y N -1.295 118.981 120.300 -0.040 0.000 2.788 27 Y HA 0.701 5.251 4.550 -0.000 0.000 0.335 27 Y C -0.037 175.933 175.900 0.116 0.000 1.287 27 Y CA -0.844 57.269 58.100 0.022 0.000 1.068 27 Y CB 0.216 38.642 38.460 -0.056 0.000 1.340 27 Y HN 0.377 nan 8.280 nan 0.000 0.449 28 T N -0.081 114.702 114.554 0.381 0.000 2.727 28 T HA 0.157 4.507 4.350 -0.000 0.000 0.295 28 T C 0.261 175.186 174.700 0.376 0.000 0.915 28 T CA -0.372 61.881 62.100 0.255 0.000 1.066 28 T CB 0.228 69.210 68.868 0.190 0.000 0.891 28 T HN 0.637 nan 8.240 nan 0.000 0.516 29 F N 3.382 123.318 119.950 -0.024 0.000 2.171 29 F HA -0.030 4.497 4.527 -0.000 0.000 0.300 29 F C 2.314 178.174 175.800 0.100 0.000 1.090 29 F CA 1.091 59.094 58.000 0.004 0.000 1.293 29 F CB -0.535 38.390 39.000 -0.124 0.000 1.013 29 F HN 0.556 nan 8.300 nan 0.000 0.486 30 S N -1.007 114.669 115.700 -0.041 0.000 2.555 30 S HA -0.065 4.405 4.470 -0.000 0.000 0.230 30 S C 1.976 176.446 174.600 -0.216 0.000 0.978 30 S CA 0.920 59.004 58.200 -0.193 0.000 0.934 30 S CB -0.262 62.872 63.200 -0.110 0.000 0.766 30 S HN 0.327 nan 8.310 nan 0.000 0.533 31 S N -0.182 115.432 115.700 -0.143 0.000 2.503 31 S HA 0.271 4.741 4.470 -0.000 0.000 0.215 31 S C -0.362 173.922 174.600 -0.525 0.000 1.003 31 S CA 0.058 58.049 58.200 -0.347 0.000 0.910 31 S CB 0.213 63.172 63.200 -0.402 0.000 0.790 31 S HN 0.473 nan 8.310 nan 0.000 0.514 32 Y N -0.753 119.513 120.300 -0.055 0.000 2.462 32 Y HA 0.423 4.973 4.550 -0.000 0.000 0.346 32 Y C -0.742 175.103 175.900 -0.092 0.000 0.976 32 Y CA -1.820 56.254 58.100 -0.044 0.000 1.044 32 Y CB 0.663 39.082 38.460 -0.069 0.000 1.230 32 Y HN 0.097 nan 8.280 nan 0.000 0.455 33 W N 3.963 125.307 121.300 0.073 0.000 2.223 33 W HA 0.271 4.931 4.660 -0.000 0.000 0.334 33 W C -0.485 176.049 176.519 0.026 0.000 1.334 33 W CA -0.068 57.284 57.345 0.011 0.000 1.246 33 W CB 0.279 29.742 29.460 0.006 0.000 1.184 33 W HN 0.138 nan 8.180 nan 0.000 0.563 34 I N 3.596 124.282 120.570 0.194 0.000 2.339 34 I HA 0.446 4.616 4.170 -0.000 0.000 0.290 34 I C 0.265 176.319 176.117 -0.105 0.000 0.994 34 I CA -0.942 60.370 61.300 0.020 0.000 1.191 34 I CB 0.328 38.302 38.000 -0.043 0.000 1.343 34 I HN 0.470 nan 8.210 nan 0.000 0.458 35 A N 6.615 129.304 122.820 -0.220 0.000 2.355 35 A HA 0.742 5.062 4.320 -0.000 0.000 0.324 35 A C -1.668 175.486 177.584 -0.718 0.000 1.117 35 A CA -0.509 51.311 52.037 -0.362 0.000 0.785 35 A CB 0.835 19.794 19.000 -0.069 0.000 1.254 35 A HN 0.665 nan 8.150 nan 0.000 0.453 36 W N 1.101 122.061 121.300 -0.567 0.000 2.520 36 W HA 0.579 5.239 4.660 0.000 0.000 0.323 36 W C -0.615 175.682 176.519 -0.370 0.000 1.062 36 W CA -0.391 56.720 57.345 -0.389 0.000 1.215 36 W CB 2.090 31.368 29.460 -0.304 0.000 1.340 36 W HN 0.436 nan 8.180 nan 0.000 0.516 37 V N 3.289 123.258 119.914 0.090 0.000 2.638 37 V HA 0.347 4.467 4.120 -0.000 0.000 0.306 37 V C -0.432 175.787 176.094 0.209 0.000 1.052 37 V CA -1.556 60.775 62.300 0.052 0.000 0.885 37 V CB 1.664 33.521 31.823 0.056 0.000 0.999 37 V HN 0.421 nan 8.190 nan 0.000 0.424 38 K N 3.758 124.191 120.400 0.055 0.000 2.185 38 K HA 0.612 4.932 4.320 -0.000 0.000 0.269 38 K C -0.664 175.927 176.600 -0.015 0.000 0.987 38 K CA -0.498 55.758 56.287 -0.053 0.000 0.865 38 K CB 1.348 33.866 32.500 0.030 0.000 1.090 38 K HN 0.776 nan 8.250 nan 0.000 0.450 39 Q N 4.648 124.397 119.800 -0.085 0.000 2.290 39 Q HA 0.259 4.599 4.340 -0.000 0.000 0.269 39 Q C -1.122 174.796 176.000 -0.137 0.000 1.016 39 Q CA -0.813 54.963 55.803 -0.046 0.000 0.754 39 Q CB 1.266 30.066 28.738 0.102 0.000 1.247 39 Q HN 0.521 nan 8.270 nan 0.000 0.451 40 R N 3.861 124.236 120.500 -0.208 0.000 2.531 40 R HA 0.209 4.549 4.340 -0.000 0.000 0.273 40 R C -1.669 174.548 176.300 -0.138 0.000 1.070 40 R CA -1.619 54.360 56.100 -0.201 0.000 1.112 40 R CB 0.654 30.796 30.300 -0.263 0.000 1.049 40 R HN 0.592 nan 8.270 nan 0.000 0.508 41 P HA -0.262 nan 4.420 nan 0.000 0.230 41 P C 0.728 178.094 177.300 0.111 0.000 1.124 41 P CA 2.133 65.280 63.100 0.077 0.000 0.985 41 P CB 0.115 31.891 31.700 0.126 0.000 0.774 42 G N -3.175 105.766 108.800 0.236 0.000 3.596 42 G HA2 0.137 4.097 3.960 -0.000 0.000 0.274 42 G HA3 0.137 4.097 3.960 -0.000 0.000 0.274 42 G C -0.256 174.828 174.900 0.306 0.000 1.007 42 G CA -0.021 45.232 45.100 0.255 0.000 0.825 42 G HN 0.468 nan 8.290 nan 0.000 0.508 43 H N -1.574 117.519 119.070 0.037 0.000 3.129 43 H HA 0.492 5.048 4.556 -0.000 0.000 0.342 43 H C 0.444 175.796 175.328 0.041 0.000 1.092 43 H CA -1.014 55.054 56.048 0.034 0.000 1.310 43 H CB 0.664 30.446 29.762 0.034 0.000 1.932 43 H HN 0.900 nan 8.280 nan 0.000 0.507 44 G N 1.258 110.094 108.800 0.060 0.000 2.953 44 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.421 44 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.421 44 G C -1.094 173.804 174.900 -0.004 0.000 1.531 44 G CA -0.106 45.014 45.100 0.032 0.000 0.971 44 G HN 0.741 nan 8.290 nan 0.000 0.558 45 L N -0.063 121.177 121.223 0.029 0.000 2.381 45 L HA 0.639 4.979 4.340 -0.000 0.000 0.268 45 L C 0.081 177.004 176.870 0.089 0.000 0.997 45 L CA -0.800 54.070 54.840 0.051 0.000 0.818 45 L CB 2.243 44.333 42.059 0.051 0.000 1.310 45 L HN 0.668 nan 8.230 nan 0.000 0.416 46 E N 1.564 121.822 120.200 0.098 0.000 2.176 46 E HA 0.135 4.485 4.350 -0.000 0.000 0.267 46 E C -1.542 175.084 176.600 0.045 0.000 0.893 46 E CA -0.675 55.808 56.400 0.138 0.000 0.761 46 E CB 2.248 32.097 29.700 0.248 0.000 1.133 46 E HN 0.452 nan 8.360 nan 0.000 0.409 47 W N 6.080 127.312 121.300 -0.114 0.000 2.605 47 W HA 0.169 4.829 4.660 -0.000 0.000 0.327 47 W C 0.031 176.392 176.519 -0.263 0.000 1.332 47 W CA -0.108 57.103 57.345 -0.224 0.000 1.403 47 W CB 0.096 29.437 29.460 -0.198 0.000 1.452 47 W HN 0.664 nan 8.180 nan 0.000 0.503 48 I N 5.157 125.234 120.570 -0.822 0.000 2.163 48 I HA 0.069 4.239 4.170 -0.000 0.000 0.240 48 I C 1.710 177.264 176.117 -0.939 0.000 1.081 48 I CA 1.660 62.360 61.300 -1.000 0.000 1.353 48 I CB -0.711 36.955 38.000 -0.557 0.000 1.054 48 I HN 0.608 nan 8.210 nan 0.000 0.407 49 G N -0.041 107.973 108.800 -1.309 0.000 2.335 49 G HA2 0.439 4.399 3.960 -0.000 0.000 0.291 49 G HA3 0.439 4.399 3.960 -0.000 0.000 0.291 49 G C -1.834 172.489 174.900 -0.961 0.000 1.261 49 G CA -0.449 43.875 45.100 -1.294 0.000 0.871 49 G HN 0.283 nan 8.290 nan 0.000 0.491 50 E N -1.482 118.366 120.200 -0.586 0.000 2.380 50 E HA 0.633 4.983 4.350 -0.000 0.000 0.281 50 E C -1.853 174.748 176.600 0.002 0.000 0.999 50 E CA -0.892 55.352 56.400 -0.260 0.000 0.800 50 E CB 2.485 32.296 29.700 0.185 0.000 1.228 50 E HN 0.739 nan 8.360 nan 0.000 0.436 51 I N 1.830 122.471 120.570 0.119 0.000 2.646 51 I HA 0.409 4.579 4.170 -0.000 0.000 0.299 51 I C -1.674 174.524 176.117 0.135 0.000 1.036 51 I CA -1.386 60.049 61.300 0.224 0.000 1.074 51 I CB 1.838 39.949 38.000 0.185 0.000 1.258 51 I HN 0.594 nan 8.210 nan 0.000 0.430 52 L N 10.061 131.177 121.223 -0.179 0.000 2.295 52 L HA 0.585 4.925 4.340 -0.000 0.000 0.281 52 L C -2.090 174.557 176.870 -0.371 0.000 1.018 52 L CA -1.962 52.513 54.840 -0.609 0.000 0.841 52 L CB 0.926 42.243 42.059 -1.236 0.000 1.218 52 L HN 0.402 nan 8.230 nan 0.000 0.424 53 P HA -0.181 nan 4.420 nan 0.000 0.216 53 P C 1.322 178.483 177.300 -0.231 0.000 1.167 53 P CA 1.926 64.785 63.100 -0.401 0.000 0.914 53 P CB 0.139 31.281 31.700 -0.930 0.000 0.793 54 G N -0.375 108.275 108.800 -0.250 0.000 2.877 54 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.211 54 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.211 54 G C 0.452 175.285 174.900 -0.111 0.000 1.367 54 G CA 1.395 46.400 45.100 -0.159 0.000 0.807 54 G HN 0.490 nan 8.290 nan 0.000 0.666 55 S N -0.104 115.521 115.700 -0.126 0.000 2.580 55 S HA 0.469 4.939 4.470 -0.000 0.000 0.274 55 S C 1.051 175.619 174.600 -0.053 0.000 1.329 55 S CA 0.082 58.238 58.200 -0.074 0.000 1.036 55 S CB 1.654 64.813 63.200 -0.068 0.000 0.919 55 S HN 0.812 nan 8.310 nan 0.000 0.515 56 G N 1.464 110.264 108.800 0.001 0.000 3.352 56 G HA2 0.263 4.222 3.960 -0.000 0.000 0.236 56 G HA3 0.263 4.222 3.960 -0.000 0.000 0.236 56 G C 0.296 175.245 174.900 0.082 0.000 1.324 56 G CA -0.254 44.873 45.100 0.046 0.000 1.404 56 G HN 0.929 nan 8.290 nan 0.000 0.542 57 S N 0.248 115.982 115.700 0.055 0.000 2.475 57 S HA 0.654 5.124 4.470 -0.000 0.000 0.281 57 S C -0.033 174.713 174.600 0.243 0.000 1.198 57 S CA -0.373 57.907 58.200 0.133 0.000 1.063 57 S CB 1.674 64.938 63.200 0.107 0.000 0.972 57 S HN 0.480 nan 8.310 nan 0.000 0.486 58 T N 0.081 114.841 114.554 0.344 0.000 2.952 58 T HA 0.521 4.871 4.350 -0.000 0.000 0.305 58 T C -1.299 173.622 174.700 0.369 0.000 1.064 58 T CA -1.008 61.339 62.100 0.412 0.000 1.008 58 T CB 1.150 70.249 68.868 0.386 0.000 1.078 58 T HN 0.528 nan 8.240 nan 0.000 0.459 59 N N 1.738 120.610 118.700 0.286 0.000 2.430 59 N HA 0.469 5.209 4.740 -0.000 0.000 0.292 59 N C -1.529 174.052 175.510 0.118 0.000 1.051 59 N CA -0.376 52.844 53.050 0.283 0.000 0.917 59 N CB 1.377 40.045 38.487 0.302 0.000 1.164 59 N HN 0.629 nan 8.380 nan 0.000 0.484 60 Y N 0.232 120.678 120.300 0.244 0.000 2.409 60 Y HA 0.228 4.778 4.550 -0.000 0.000 0.343 60 Y C 0.638 176.602 175.900 0.106 0.000 0.973 60 Y CA -0.969 57.184 58.100 0.088 0.000 1.064 60 Y CB 1.322 39.834 38.460 0.086 0.000 1.207 60 Y HN 0.412 nan 8.280 nan 0.000 0.452 61 N N 2.323 121.050 118.700 0.044 0.000 2.483 61 N HA -0.035 4.705 4.740 -0.000 0.000 0.264 61 N C 0.702 176.421 175.510 0.347 0.000 1.197 61 N CA 0.522 53.776 53.050 0.340 0.000 0.927 61 N CB 0.783 39.472 38.487 0.337 0.000 1.065 61 N HN 0.813 nan 8.380 nan 0.000 0.461 62 E N 2.729 123.107 120.200 0.297 0.000 2.171 62 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 62 E C 1.101 177.783 176.600 0.135 0.000 0.997 62 E CA 1.415 57.929 56.400 0.189 0.000 0.810 62 E CB 0.204 29.993 29.700 0.148 0.000 0.738 62 E HN 0.630 nan 8.360 nan 0.000 0.467 63 K N 0.039 120.532 120.400 0.154 0.000 2.025 63 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 63 K C 1.246 177.778 176.600 -0.113 0.000 1.049 63 K CA 1.014 57.291 56.287 -0.017 0.000 0.933 63 K CB -0.096 32.355 32.500 -0.081 0.000 0.714 63 K HN 0.082 nan 8.250 nan 0.000 0.438 64 F N 1.660 121.651 119.950 0.069 0.000 2.676 64 F HA 0.127 4.654 4.527 0.000 0.000 0.300 64 F C 0.415 176.226 175.800 0.017 0.000 1.160 64 F CA -0.014 58.017 58.000 0.053 0.000 1.401 64 F CB -0.105 38.941 39.000 0.076 0.000 1.037 64 F HN -0.228 nan 8.300 nan 0.000 0.522 65 K N -0.163 120.292 120.400 0.091 0.000 2.234 65 K HA 0.440 4.760 4.320 -0.000 0.000 0.282 65 K C 1.150 177.691 176.600 -0.099 0.000 1.039 65 K CA 0.697 56.953 56.287 -0.053 0.000 0.928 65 K CB 0.728 33.203 32.500 -0.041 0.000 1.039 65 K HN 0.316 nan 8.250 nan 0.000 0.470 66 G N 3.214 111.909 108.800 -0.175 0.000 2.320 66 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.242 66 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.242 66 G C 0.962 175.795 174.900 -0.111 0.000 1.033 66 G CA 0.667 45.683 45.100 -0.140 0.000 0.620 66 G HN 0.630 nan 8.290 nan 0.000 0.517 67 K N 0.692 121.047 120.400 -0.075 0.000 2.242 67 K HA 0.652 4.972 4.320 -0.000 0.000 0.200 67 K C 1.205 177.770 176.600 -0.058 0.000 1.050 67 K CA 1.208 57.468 56.287 -0.044 0.000 0.981 67 K CB 0.114 32.614 32.500 -0.000 0.000 0.795 67 K HN 0.784 nan 8.250 nan 0.000 0.477 68 A N 0.306 123.086 122.820 -0.067 0.000 2.355 68 A HA 0.612 4.932 4.320 -0.000 0.000 0.324 68 A C -1.113 176.289 177.584 -0.304 0.000 1.117 68 A CA -0.622 51.319 52.037 -0.159 0.000 0.785 68 A CB 1.551 20.509 19.000 -0.070 0.000 1.254 68 A HN 0.148 nan 8.150 nan 0.000 0.453 69 T N 1.232 115.546 114.554 -0.400 0.000 3.109 69 T HA 0.547 4.897 4.350 -0.000 0.000 0.311 69 T C -0.821 173.702 174.700 -0.294 0.000 1.011 69 T CA -0.179 61.709 62.100 -0.353 0.000 1.026 69 T CB 0.408 69.168 68.868 -0.179 0.000 1.047 69 T HN 0.381 nan 8.240 nan 0.000 0.448 70 F N 0.971 121.034 119.950 0.189 0.000 2.425 70 F HA 0.709 5.236 4.527 -0.000 0.000 0.331 70 F C 0.861 176.778 175.800 0.196 0.000 1.085 70 F CA -0.920 57.167 58.000 0.146 0.000 1.028 70 F CB 1.648 40.742 39.000 0.156 0.000 1.177 70 F HN 0.337 nan 8.300 nan 0.000 0.487 71 T N 1.688 116.514 114.554 0.453 0.000 2.928 71 T HA 0.634 4.984 4.350 -0.000 0.000 0.296 71 T C -0.878 174.058 174.700 0.394 0.000 1.000 71 T CA -0.669 61.660 62.100 0.383 0.000 0.989 71 T CB 1.500 70.600 68.868 0.387 0.000 1.005 71 T HN 0.754 nan 8.240 nan 0.000 0.442 72 A N 2.520 125.513 122.820 0.289 0.000 2.288 72 A HA 0.674 4.994 4.320 -0.000 0.000 0.320 72 A C -0.684 177.056 177.584 0.259 0.000 1.217 72 A CA -0.590 51.601 52.037 0.256 0.000 0.840 72 A CB 0.625 19.689 19.000 0.107 0.000 1.179 72 A HN 0.667 nan 8.150 nan 0.000 0.504 73 D N 2.328 122.916 120.400 0.313 0.000 2.441 73 D HA 0.364 5.004 4.640 -0.000 0.000 0.231 73 D C 1.229 177.688 176.300 0.265 0.000 1.073 73 D CA -0.011 54.135 54.000 0.243 0.000 0.850 73 D CB 1.239 42.161 40.800 0.204 0.000 1.062 73 D HN 0.438 nan 8.370 nan 0.000 0.524 74 T N 0.829 115.508 114.554 0.209 0.000 2.720 74 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 74 T C 1.905 176.678 174.700 0.121 0.000 1.037 74 T CA 1.708 63.925 62.100 0.196 0.000 1.144 74 T CB -0.134 68.799 68.868 0.108 0.000 0.864 74 T HN 0.507 nan 8.240 nan 0.000 0.444 75 S N 2.460 118.205 115.700 0.074 0.000 2.406 75 S HA -0.076 4.394 4.470 -0.000 0.000 0.211 75 S C 1.422 176.012 174.600 -0.016 0.000 1.045 75 S CA 0.740 58.957 58.200 0.030 0.000 1.058 75 S CB -0.872 62.348 63.200 0.033 0.000 1.044 75 S HN 0.577 nan 8.310 nan 0.000 0.413 76 S N 2.146 117.830 115.700 -0.026 0.000 2.465 76 S HA 0.328 4.797 4.470 -0.000 0.000 0.279 76 S C -0.542 173.943 174.600 -0.191 0.000 1.201 76 S CA -0.880 57.266 58.200 -0.090 0.000 1.053 76 S CB -0.255 62.913 63.200 -0.053 0.000 0.953 76 S HN 0.346 nan 8.310 nan 0.000 0.488 77 N N 4.036 122.514 118.700 -0.370 0.000 2.484 77 N HA 0.147 4.887 4.740 -0.000 0.000 0.295 77 N C -0.721 174.273 175.510 -0.860 0.000 1.240 77 N CA 0.294 52.811 53.050 -0.888 0.000 1.085 77 N CB -0.097 37.755 38.487 -1.058 0.000 1.465 77 N HN 0.629 nan 8.380 nan 0.000 0.496 78 T N -0.093 114.154 114.554 -0.511 0.000 2.881 78 T HA 0.707 5.057 4.350 -0.000 0.000 0.290 78 T C -0.181 174.445 174.700 -0.123 0.000 1.000 78 T CA -0.762 61.126 62.100 -0.352 0.000 0.978 78 T CB 2.013 70.631 68.868 -0.416 0.000 0.997 78 T HN 0.335 nan 8.240 nan 0.000 0.443 79 A N 2.729 125.525 122.820 -0.041 0.000 2.325 79 A HA 0.865 5.185 4.320 -0.000 0.000 0.333 79 A C -1.495 176.151 177.584 0.103 0.000 1.155 79 A CA -0.682 51.461 52.037 0.177 0.000 0.814 79 A CB 0.818 20.009 19.000 0.319 0.000 1.206 79 A HN 0.863 nan 8.150 nan 0.000 0.482 80 Y N 0.126 120.697 120.300 0.452 0.000 2.499 80 Y HA 0.624 5.174 4.550 0.000 0.000 0.347 80 Y C -0.019 175.923 175.900 0.070 0.000 0.987 80 Y CA -0.647 57.603 58.100 0.249 0.000 1.044 80 Y CB 2.569 41.110 38.460 0.135 0.000 1.245 80 Y HN 0.661 nan 8.280 nan 0.000 0.461 81 M N 3.927 123.407 119.600 -0.200 0.000 2.035 81 M HA 0.298 4.778 4.480 -0.000 0.000 0.286 81 M C -1.574 174.516 176.300 -0.350 0.000 0.907 81 M CA -0.598 54.394 55.300 -0.512 0.000 0.935 81 M CB 1.177 32.867 32.600 -1.516 0.000 1.557 81 M HN 0.786 nan 8.290 nan 0.000 0.426 82 Q N 4.361 124.033 119.800 -0.214 0.000 2.294 82 Q HA 0.507 4.847 4.340 -0.000 0.000 0.257 82 Q C -1.784 174.087 176.000 -0.215 0.000 0.955 82 Q CA -0.225 55.461 55.803 -0.195 0.000 0.936 82 Q CB 1.024 29.674 28.738 -0.146 0.000 1.188 82 Q HN 0.789 nan 8.270 nan 0.000 0.420 83 L N 3.463 124.561 121.223 -0.209 0.000 2.282 83 L HA 0.389 4.729 4.340 -0.000 0.000 0.288 83 L C 0.236 177.038 176.870 -0.114 0.000 1.033 83 L CA -0.565 54.173 54.840 -0.170 0.000 0.807 83 L CB 1.693 43.627 42.059 -0.209 0.000 1.209 83 L HN 0.770 nan 8.230 nan 0.000 0.423 84 S N 0.677 116.323 115.700 -0.090 0.000 2.423 84 S HA 0.035 4.505 4.470 -0.000 0.000 0.244 84 S C 0.423 174.991 174.600 -0.053 0.000 1.267 84 S CA -0.576 57.579 58.200 -0.074 0.000 0.988 84 S CB 0.205 63.361 63.200 -0.074 0.000 0.978 84 S HN 0.755 nan 8.310 nan 0.000 0.506 85 S N 1.706 117.378 115.700 -0.045 0.000 2.964 85 S HA 0.037 4.507 4.470 -0.000 0.000 0.356 85 S C -0.002 174.584 174.600 -0.022 0.000 1.118 85 S CA -0.147 58.033 58.200 -0.033 0.000 1.581 85 S CB -1.422 61.759 63.200 -0.033 0.000 1.227 85 S HN 0.394 nan 8.310 nan 0.000 0.594 86 L N 3.690 124.903 121.223 -0.015 0.000 2.453 86 L HA 0.325 4.665 4.340 -0.000 0.000 0.272 86 L C 1.223 178.098 176.870 0.008 0.000 1.182 86 L CA -0.180 54.662 54.840 0.003 0.000 0.858 86 L CB 0.275 42.339 42.059 0.009 0.000 1.120 86 L HN 0.834 nan 8.230 nan 0.000 0.474 87 T N -2.207 112.358 114.554 0.019 0.000 2.888 87 T HA 0.248 4.598 4.350 -0.000 0.000 0.288 87 T C 0.906 175.625 174.700 0.032 0.000 1.063 87 T CA -0.519 61.590 62.100 0.015 0.000 1.010 87 T CB 1.549 70.419 68.868 0.004 0.000 1.214 87 T HN 0.444 nan 8.240 nan 0.000 0.533 88 S N 0.333 116.046 115.700 0.022 0.000 2.440 88 S HA -0.104 4.366 4.470 -0.000 0.000 0.240 88 S C 1.661 176.290 174.600 0.048 0.000 1.014 88 S CA 0.892 59.110 58.200 0.030 0.000 0.980 88 S CB -0.427 62.778 63.200 0.008 0.000 0.775 88 S HN 0.687 nan 8.310 nan 0.000 0.499 89 E N 1.325 121.552 120.200 0.045 0.000 2.274 89 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 89 E C 1.062 177.718 176.600 0.093 0.000 0.996 89 E CA 0.584 57.017 56.400 0.055 0.000 0.840 89 E CB -0.200 29.518 29.700 0.030 0.000 0.772 89 E HN 0.541 nan 8.360 nan 0.000 0.491 90 D N 0.702 121.173 120.400 0.119 0.000 2.347 90 D HA -0.036 4.604 4.640 -0.000 0.000 0.213 90 D C 0.188 176.641 176.300 0.255 0.000 0.985 90 D CA 0.158 54.286 54.000 0.213 0.000 0.879 90 D CB 0.179 41.092 40.800 0.188 0.000 0.919 90 D HN -0.005 nan 8.370 nan 0.000 0.526 91 S N 0.672 116.471 115.700 0.165 0.000 2.466 91 S HA 0.496 4.966 4.470 -0.000 0.000 0.286 91 S C 0.106 174.759 174.600 0.089 0.000 1.221 91 S CA -0.621 57.672 58.200 0.155 0.000 1.091 91 S CB 1.446 64.726 63.200 0.133 0.000 0.956 91 S HN 0.244 nan 8.310 nan 0.000 0.501 92 A N 3.078 125.922 122.820 0.040 0.000 2.493 92 A HA 0.713 5.033 4.320 -0.000 0.000 0.300 92 A C -1.055 176.410 177.584 -0.198 0.000 1.152 92 A CA -0.821 51.123 52.037 -0.156 0.000 0.643 92 A CB 0.645 19.416 19.000 -0.381 0.000 1.316 92 A HN 0.750 nan 8.150 nan 0.000 0.469 93 V N 0.735 120.499 119.914 -0.251 0.000 2.439 93 V HA 0.483 4.603 4.120 -0.000 0.000 0.282 93 V C -1.281 174.595 176.094 -0.364 0.000 1.039 93 V CA 0.014 62.188 62.300 -0.211 0.000 0.913 93 V CB 0.830 32.566 31.823 -0.145 0.000 0.983 93 V HN 0.646 nan 8.190 nan 0.000 0.460 94 Y N 4.137 124.401 120.300 -0.060 0.000 2.352 94 Y HA 0.587 5.137 4.550 -0.000 0.000 0.339 94 Y C -0.367 175.519 175.900 -0.024 0.000 0.992 94 Y CA -0.492 57.644 58.100 0.059 0.000 1.100 94 Y CB 1.482 40.027 38.460 0.143 0.000 1.192 94 Y HN 0.515 nan 8.280 nan 0.000 0.458 95 Y N 1.490 121.996 120.300 0.343 0.000 2.487 95 Y HA 0.580 5.130 4.550 -0.000 0.000 0.337 95 Y C -0.083 175.768 175.900 -0.082 0.000 1.076 95 Y CA -1.109 57.103 58.100 0.187 0.000 1.115 95 Y CB 1.569 40.185 38.460 0.260 0.000 1.235 95 Y HN 0.688 nan 8.280 nan 0.000 0.468 96 c N 0.856 119.327 118.600 -0.215 0.000 2.396 96 c HA 0.997 5.567 4.570 -0.000 0.000 0.321 96 c C -0.388 173.387 174.090 -0.526 0.000 1.233 96 c CA -0.832 55.023 56.329 -0.790 0.000 1.440 96 c CB -0.115 41.535 42.510 -1.434 0.000 2.110 96 c HN 0.974 nan 8.230 nan 0.000 0.473 97 A N 3.838 126.265 122.820 -0.656 0.000 2.454 97 A HA 0.899 5.219 4.320 -0.000 0.000 0.302 97 A C -0.545 176.986 177.584 -0.089 0.000 1.079 97 A CA -0.700 50.998 52.037 -0.566 0.000 0.731 97 A CB 1.288 19.420 19.000 -1.448 0.000 1.299 97 A HN 1.070 nan 8.150 nan 0.000 0.413 98 R N 0.699 121.230 120.500 0.052 0.000 2.457 98 R HA 0.653 4.993 4.340 -0.000 0.000 0.284 98 R C -0.692 175.644 176.300 0.059 0.000 1.024 98 R CA 0.118 56.267 56.100 0.082 0.000 1.025 98 R CB 1.171 31.412 30.300 -0.098 0.000 1.063 98 R HN 0.775 nan 8.270 nan 0.000 0.493 99 S N 3.918 119.620 115.700 0.003 0.000 2.536 99 S HA 0.499 4.969 4.470 -0.000 0.000 0.271 99 S C -2.770 171.937 174.600 0.179 0.000 1.134 99 S CA -1.550 56.529 58.200 -0.201 0.000 0.897 99 S CB 1.910 64.675 63.200 -0.725 0.000 1.094 99 S HN 0.470 nan 8.310 nan 0.000 0.473 100 P HA 0.076 nan 4.420 nan 0.000 0.269 100 P C 0.114 177.607 177.300 0.322 0.000 1.211 100 P CA -0.054 63.275 63.100 0.382 0.000 0.781 100 P CB 0.173 32.070 31.700 0.328 0.000 0.877 101 Y N 2.255 122.637 120.300 0.136 0.000 2.030 101 Y HA -0.317 4.233 4.550 0.000 0.000 0.274 101 Y C 1.961 177.881 175.900 0.034 0.000 1.153 101 Y CA 1.908 60.065 58.100 0.095 0.000 1.115 101 Y CB -1.096 37.232 38.460 -0.220 0.000 0.969 101 Y HN 0.341 nan 8.280 nan 0.000 0.488 102 Y N -1.928 118.285 120.300 -0.145 0.000 2.242 102 Y HA -0.103 4.447 4.550 -0.000 0.000 0.291 102 Y C 0.131 175.628 175.900 -0.671 0.000 1.137 102 Y CA 1.128 58.884 58.100 -0.572 0.000 1.181 102 Y CB -0.411 37.430 38.460 -1.032 0.000 0.989 102 Y HN 0.012 nan 8.280 nan 0.000 0.527 103 Y N -1.194 119.104 120.300 -0.003 0.000 2.429 103 Y HA 0.514 5.064 4.550 -0.000 0.000 0.342 103 Y C 0.864 176.529 175.900 -0.392 0.000 1.004 103 Y CA -1.486 56.523 58.100 -0.151 0.000 1.075 103 Y CB 1.365 39.770 38.460 -0.090 0.000 1.214 103 Y HN -0.156 nan 8.280 nan 0.000 0.455 104 G N 2.675 111.290 108.800 -0.308 0.000 3.541 104 G HA2 0.088 4.048 3.960 -0.000 0.000 0.253 104 G HA3 0.088 4.048 3.960 -0.000 0.000 0.253 104 G C -0.612 173.814 174.900 -0.789 0.000 1.017 104 G CA -0.481 44.173 45.100 -0.743 0.000 1.832 104 G HN 0.482 nan 8.290 nan 0.000 0.649 105 N N 0.838 119.118 118.700 -0.700 0.000 2.417 105 N HA 0.189 4.929 4.740 -0.000 0.000 0.274 105 N C -0.607 174.599 175.510 -0.505 0.000 0.987 105 N CA -0.539 52.275 53.050 -0.394 0.000 0.912 105 N CB 1.469 39.850 38.487 -0.176 0.000 1.177 105 N HN 0.288 nan 8.380 nan 0.000 0.490 106 W N 2.501 123.826 121.300 0.041 0.000 2.228 106 W HA 0.100 4.761 4.660 0.000 0.000 0.364 106 W C 0.382 176.961 176.519 0.101 0.000 0.917 106 W CA -0.591 56.758 57.345 0.007 0.000 1.513 106 W CB 0.279 29.647 29.460 -0.155 0.000 1.494 106 W HN 0.596 nan 8.180 nan 0.000 0.346 107 D N 0.372 120.828 120.400 0.092 0.000 2.312 107 D HA -0.154 4.486 4.640 -0.000 0.000 0.211 107 D C -0.146 176.024 176.300 -0.217 0.000 0.964 107 D CA 1.076 55.051 54.000 -0.042 0.000 0.877 107 D CB -0.174 40.579 40.800 -0.078 0.000 0.924 107 D HN 0.157 nan 8.370 nan 0.000 0.515 108 Y N -1.266 119.107 120.300 0.122 0.000 2.361 108 Y HA 0.389 4.939 4.550 -0.000 0.000 0.328 108 Y C -1.045 174.942 175.900 0.145 0.000 1.044 108 Y CA -1.262 56.926 58.100 0.147 0.000 1.085 108 Y CB 1.285 39.753 38.460 0.014 0.000 1.194 108 Y HN -0.236 nan 8.280 nan 0.000 0.438 109 W N 1.910 123.300 121.300 0.151 0.000 2.551 109 W HA 0.672 5.332 4.660 -0.000 0.000 0.330 109 W C 0.699 177.302 176.519 0.140 0.000 1.063 109 W CA -0.761 56.648 57.345 0.107 0.000 1.222 109 W CB 1.421 30.893 29.460 0.021 0.000 1.349 109 W HN 0.698 nan 8.180 nan 0.000 0.536 110 G N 1.167 110.150 108.800 0.305 0.000 2.527 110 G HA2 0.061 4.021 3.960 -0.000 0.000 0.279 110 G HA3 0.061 4.021 3.960 -0.000 0.000 0.279 110 G C 0.677 175.779 174.900 0.337 0.000 1.374 110 G CA -0.006 45.240 45.100 0.242 0.000 1.053 110 G HN 0.603 nan 8.290 nan 0.000 0.539 111 Q N -1.439 118.493 119.800 0.221 0.000 2.373 111 Q HA 0.333 4.673 4.340 -0.000 0.000 0.210 111 Q C 0.781 176.850 176.000 0.115 0.000 0.913 111 Q CA 0.873 56.793 55.803 0.194 0.000 0.911 111 Q CB 0.624 29.432 28.738 0.115 0.000 1.040 111 Q HN 1.741 nan 8.270 nan 0.000 0.521 112 G N 1.536 110.314 108.800 -0.037 0.000 3.448 112 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.685 112 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.685 112 G C -0.695 174.121 174.900 -0.140 0.000 1.151 112 G CA -0.278 44.595 45.100 -0.379 0.000 1.023 112 G HN 0.139 nan 8.290 nan 0.000 0.499 113 T N 2.305 116.834 114.554 -0.042 0.000 2.856 113 T HA 0.657 5.007 4.350 -0.000 0.000 0.292 113 T C 0.567 175.308 174.700 0.069 0.000 0.980 113 T CA -0.006 62.130 62.100 0.060 0.000 1.091 113 T CB 1.504 70.462 68.868 0.150 0.000 0.936 113 T HN 0.640 nan 8.240 nan 0.000 0.503 114 T N 3.738 118.332 114.554 0.067 0.000 2.758 114 T HA 0.489 4.839 4.350 -0.000 0.000 0.285 114 T C -0.540 174.238 174.700 0.129 0.000 0.981 114 T CA -0.592 61.555 62.100 0.078 0.000 0.965 114 T CB 0.691 69.582 68.868 0.038 0.000 0.927 114 T HN 0.326 nan 8.240 nan 0.000 0.448 115 L N 3.837 125.180 121.223 0.199 0.000 2.317 115 L HA 0.648 4.988 4.340 -0.000 0.000 0.281 115 L C -0.335 176.639 176.870 0.172 0.000 1.024 115 L CA 0.041 55.002 54.840 0.202 0.000 0.810 115 L CB 1.721 43.962 42.059 0.303 0.000 1.240 115 L HN 0.570 nan 8.230 nan 0.000 0.427 116 T N 4.587 119.230 114.554 0.149 0.000 2.934 116 T HA 0.370 4.720 4.350 -0.000 0.000 0.328 116 T C -0.616 174.184 174.700 0.166 0.000 1.068 116 T CA -0.341 61.861 62.100 0.170 0.000 1.018 116 T CB 0.885 69.865 68.868 0.188 0.000 1.009 116 T HN 0.303 nan 8.240 nan 0.000 0.471 117 V N 3.618 123.618 119.914 0.143 0.000 2.356 117 V HA 0.524 4.644 4.120 -0.000 0.000 0.258 117 V C 0.391 176.541 176.094 0.094 0.000 1.065 117 V CA -0.134 62.230 62.300 0.107 0.000 0.935 117 V CB 0.648 32.520 31.823 0.080 0.000 1.061 117 V HN 0.851 nan 8.190 nan 0.000 0.484 118 S N 3.145 118.905 115.700 0.100 0.000 2.548 118 S HA 0.453 4.923 4.470 -0.000 0.000 0.286 118 S C 0.591 175.157 174.600 -0.057 0.000 1.098 118 S CA -0.366 57.838 58.200 0.007 0.000 0.930 118 S CB 2.289 65.520 63.200 0.051 0.000 1.070 118 S HN 0.541 nan 8.310 nan 0.000 0.480 119 S N 1.999 117.614 115.700 -0.143 0.000 2.540 119 S HA 0.477 4.947 4.470 -0.000 0.000 0.218 119 S C 0.501 174.992 174.600 -0.181 0.000 0.977 119 S CA 0.079 58.208 58.200 -0.118 0.000 0.918 119 S CB -0.312 62.830 63.200 -0.095 0.000 0.806 119 S HN 0.871 nan 8.310 nan 0.000 0.496 120 A N 1.627 124.225 122.820 -0.369 0.000 2.340 120 A HA 0.511 4.831 4.320 -0.000 0.000 0.268 120 A C 0.174 177.608 177.584 -0.251 0.000 1.100 120 A CA -0.419 51.336 52.037 -0.470 0.000 0.803 120 A CB 0.442 18.853 19.000 -0.983 0.000 1.043 120 A HN 0.398 nan 8.150 nan 0.000 0.488 121 K N 0.715 121.064 120.400 -0.086 0.000 2.118 121 K HA 0.305 4.625 4.320 -0.000 0.000 0.264 121 K C -0.345 176.403 176.600 0.246 0.000 1.000 121 K CA -0.277 56.060 56.287 0.084 0.000 0.929 121 K CB 0.609 33.141 32.500 0.054 0.000 1.021 121 K HN 0.695 nan 8.250 nan 0.000 0.463 122 T N 2.837 117.581 114.554 0.316 0.000 2.871 122 T HA 0.031 4.381 4.350 -0.000 0.000 0.296 122 T C -0.384 174.480 174.700 0.273 0.000 0.998 122 T CA 0.287 62.597 62.100 0.350 0.000 1.162 122 T CB 0.093 69.089 68.868 0.213 0.000 0.947 122 T HN 0.668 nan 8.240 nan 0.000 0.536 123 T N 2.770 117.521 114.554 0.328 0.000 2.933 123 T HA 0.611 4.961 4.350 -0.000 0.000 0.305 123 T C -3.168 171.677 174.700 0.241 0.000 1.092 123 T CA -2.055 60.186 62.100 0.234 0.000 1.008 123 T CB 2.283 71.257 68.868 0.178 0.000 1.102 123 T HN 0.200 nan 8.240 nan 0.000 0.469 124 P HA 0.489 nan 4.420 nan 0.000 0.288 124 P C -2.852 174.457 177.300 0.015 0.000 1.267 124 P CA -2.114 61.062 63.100 0.127 0.000 0.815 124 P CB -0.195 31.579 31.700 0.122 0.000 0.989 125 P HA 0.108 nan 4.420 nan 0.000 0.269 125 P C -0.372 176.856 177.300 -0.119 0.000 1.209 125 P CA 0.340 63.373 63.100 -0.112 0.000 0.776 125 P CB 0.210 31.708 31.700 -0.338 0.000 0.876 126 S N 1.018 116.641 115.700 -0.128 0.000 2.457 126 S HA 0.385 4.855 4.470 -0.000 0.000 0.289 126 S C -0.108 174.172 174.600 -0.534 0.000 1.163 126 S CA -0.662 57.346 58.200 -0.321 0.000 1.078 126 S CB 0.606 63.648 63.200 -0.262 0.000 0.987 126 S HN 0.129 nan 8.310 nan 0.000 0.482 127 V N 4.291 123.850 119.914 -0.591 0.000 2.435 127 V HA 0.491 4.611 4.120 -0.000 0.000 0.290 127 V C -1.141 174.606 176.094 -0.577 0.000 1.030 127 V CA -0.590 61.429 62.300 -0.469 0.000 0.881 127 V CB 0.490 32.156 31.823 -0.262 0.000 0.983 127 V HN 0.864 nan 8.190 nan 0.000 0.445 128 Y N 4.814 125.109 120.300 -0.009 0.000 2.442 128 Y HA 0.561 5.110 4.550 -0.000 0.000 0.344 128 Y C -2.468 173.440 175.900 0.013 0.000 0.976 128 Y CA -2.670 55.435 58.100 0.008 0.000 1.040 128 Y CB 2.447 40.918 38.460 0.018 0.000 1.228 128 Y HN 0.458 nan 8.280 nan 0.000 0.451 129 P HA 0.353 nan 4.420 nan 0.000 0.279 129 P C -1.065 176.305 177.300 0.116 0.000 1.252 129 P CA -0.460 62.714 63.100 0.123 0.000 0.811 129 P CB 1.194 32.967 31.700 0.121 0.000 1.035 130 L N 0.852 122.128 121.223 0.088 0.000 2.442 130 L HA 0.635 4.975 4.340 -0.000 0.000 0.261 130 L C -0.057 176.816 176.870 0.005 0.000 1.000 130 L CA -0.608 54.269 54.840 0.062 0.000 0.882 130 L CB 1.228 43.332 42.059 0.076 0.000 1.207 130 L HN 0.343 nan 8.230 nan 0.000 0.443 131 A N 3.508 126.346 122.820 0.029 0.000 2.320 131 A HA 0.949 5.269 4.320 -0.000 0.000 0.334 131 A C -2.416 175.203 177.584 0.059 0.000 1.147 131 A CA -1.470 50.585 52.037 0.031 0.000 0.820 131 A CB 0.545 19.648 19.000 0.172 0.000 1.218 131 A HN 0.397 nan 8.150 nan 0.000 0.482 132 P HA 0.245 nan 4.420 nan 0.000 0.269 132 P C 0.568 177.913 177.300 0.075 0.000 1.217 132 P CA 0.248 63.388 63.100 0.066 0.000 0.783 132 P CB 0.339 32.088 31.700 0.082 0.000 0.898 133 G N 0.502 109.334 108.800 0.054 0.000 2.414 133 G HA2 0.131 4.091 3.960 -0.000 0.000 0.236 133 G HA3 0.131 4.091 3.960 -0.000 0.000 0.236 133 G C 1.326 176.259 174.900 0.055 0.000 1.293 133 G CA 0.292 45.420 45.100 0.047 0.000 0.869 133 G HN 0.577 nan 8.290 nan 0.000 0.556 134 S N 1.861 117.592 115.700 0.051 0.000 2.390 134 S HA -0.168 4.302 4.470 -0.000 0.000 0.234 134 S C 1.437 176.064 174.600 0.045 0.000 1.063 134 S CA 1.594 59.825 58.200 0.050 0.000 1.108 134 S CB -0.341 62.882 63.200 0.038 0.000 0.975 134 S HN 1.646 nan 8.310 nan 0.000 0.442 135 A N 1.290 124.131 122.820 0.035 0.000 2.341 135 A HA 0.822 5.142 4.320 -0.000 0.000 0.326 135 A C -0.062 177.541 177.584 0.032 0.000 1.402 135 A CA -0.085 51.971 52.037 0.031 0.000 0.957 135 A CB 0.335 19.348 19.000 0.022 0.000 1.151 135 A HN 1.254 nan 8.150 nan 0.000 0.533 136 A N 2.585 125.428 122.820 0.038 0.000 2.520 136 A HA 0.636 4.956 4.320 -0.000 0.000 0.298 136 A C -0.576 177.031 177.584 0.038 0.000 1.051 136 A CA -0.572 51.487 52.037 0.037 0.000 0.690 136 A CB 0.924 19.950 19.000 0.044 0.000 1.281 136 A HN 0.743 nan 8.150 nan 0.000 0.402 137 Q N 1.625 121.444 119.800 0.031 0.000 2.296 137 Q HA 0.308 4.648 4.340 -0.000 0.000 0.263 137 Q C -0.309 175.711 176.000 0.034 0.000 1.026 137 Q CA 0.153 55.973 55.803 0.028 0.000 0.912 137 Q CB 0.509 29.260 28.738 0.021 0.000 1.198 137 Q HN 0.715 nan 8.270 nan 0.000 0.407 138 T N 2.407 116.983 114.554 0.038 0.000 2.779 138 T HA 0.181 4.531 4.350 -0.000 0.000 0.296 138 T C 0.298 175.019 174.700 0.035 0.000 0.938 138 T CA -0.636 61.491 62.100 0.046 0.000 1.119 138 T CB 0.499 69.398 68.868 0.052 0.000 0.891 138 T HN 0.444 nan 8.240 nan 0.000 0.526 139 N N 1.687 120.407 118.700 0.034 0.000 2.452 139 N HA 0.129 4.869 4.740 -0.000 0.000 0.296 139 N C 1.878 177.404 175.510 0.027 0.000 1.304 139 N CA -0.241 52.825 53.050 0.026 0.000 0.956 139 N CB 0.358 38.858 38.487 0.022 0.000 1.106 139 N HN 0.652 nan 8.380 nan 0.000 0.555 140 S N -0.467 115.245 115.700 0.020 0.000 2.383 140 S HA 0.002 4.472 4.470 -0.000 0.000 0.227 140 S C 1.057 175.671 174.600 0.023 0.000 1.026 140 S CA 0.911 59.123 58.200 0.019 0.000 0.981 140 S CB 0.081 63.289 63.200 0.013 0.000 0.818 140 S HN 0.393 nan 8.310 nan 0.000 0.472 141 M N 0.479 120.092 119.600 0.021 0.000 2.761 141 M HA 0.652 5.132 4.480 -0.000 0.000 0.305 141 M C -1.314 175.001 176.300 0.026 0.000 1.235 141 M CA -0.743 54.569 55.300 0.019 0.000 0.850 141 M CB 2.278 34.880 32.600 0.003 0.000 1.744 141 M HN 0.083 nan 8.290 nan 0.000 0.480 142 V N 1.101 121.025 119.914 0.018 0.000 2.760 142 V HA 0.583 4.703 4.120 -0.000 0.000 0.309 142 V C -0.697 175.353 176.094 -0.074 0.000 1.077 142 V CA -0.303 61.999 62.300 0.003 0.000 0.910 142 V CB 2.418 34.285 31.823 0.073 0.000 1.008 142 V HN 0.999 nan 8.190 nan 0.000 0.424 143 T N 5.719 120.224 114.554 -0.081 0.000 2.875 143 T HA 0.812 5.162 4.350 -0.000 0.000 0.284 143 T C -0.580 174.011 174.700 -0.182 0.000 0.995 143 T CA -0.554 61.474 62.100 -0.120 0.000 1.060 143 T CB 1.427 70.269 68.868 -0.044 0.000 0.967 143 T HN 0.499 nan 8.240 nan 0.000 0.476 144 L N 1.181 122.249 121.223 -0.258 0.000 2.350 144 L HA 0.873 5.213 4.340 -0.000 0.000 0.260 144 L C 0.535 177.361 176.870 -0.073 0.000 1.015 144 L CA -0.923 53.745 54.840 -0.286 0.000 0.821 144 L CB 2.486 44.212 42.059 -0.556 0.000 1.370 144 L HN 0.987 nan 8.230 nan 0.000 0.416 145 G N -0.781 108.068 108.800 0.081 0.000 2.733 145 G HA2 0.602 4.562 3.960 -0.000 0.000 0.288 145 G HA3 0.602 4.562 3.960 -0.000 0.000 0.288 145 G C -2.065 173.019 174.900 0.306 0.000 1.373 145 G CA -0.510 44.751 45.100 0.269 0.000 0.895 145 G HN 0.668 nan 8.290 nan 0.000 0.479 146 c N 0.932 119.667 118.600 0.225 0.000 2.727 146 c HA 0.622 5.192 4.570 -0.000 0.000 0.369 146 c C -1.193 172.923 174.090 0.043 0.000 1.067 146 c CA -0.788 55.565 56.329 0.040 0.000 1.273 146 c CB -0.116 42.234 42.510 -0.267 0.000 1.778 146 c HN 0.832 nan 8.230 nan 0.000 0.467 147 L N 7.169 128.437 121.223 0.075 0.000 2.272 147 L HA 0.729 5.069 4.340 -0.000 0.000 0.289 147 L C -0.530 176.376 176.870 0.060 0.000 1.032 147 L CA 0.111 55.020 54.840 0.114 0.000 0.810 147 L CB 1.570 43.747 42.059 0.197 0.000 1.205 147 L HN 0.539 nan 8.230 nan 0.000 0.422 148 V N 5.881 125.822 119.914 0.046 0.000 2.259 148 V HA 0.390 4.510 4.120 -0.000 0.000 0.267 148 V C 0.191 176.374 176.094 0.148 0.000 1.051 148 V CA -0.602 61.693 62.300 -0.009 0.000 0.830 148 V CB 0.363 32.117 31.823 -0.116 0.000 1.080 148 V HN 0.680 nan 8.190 nan 0.000 0.467 149 K N 3.045 123.535 120.400 0.149 0.000 2.206 149 K HA 0.590 4.910 4.320 -0.000 0.000 0.264 149 K C 0.662 177.390 176.600 0.212 0.000 0.967 149 K CA 0.158 56.577 56.287 0.220 0.000 0.844 149 K CB 1.562 34.228 32.500 0.277 0.000 1.099 149 K HN 0.907 nan 8.250 nan 0.000 0.441 150 G N 4.140 113.061 108.800 0.201 0.000 2.385 150 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.294 150 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.294 150 G C -0.920 174.083 174.900 0.171 0.000 1.070 150 G CA 0.724 45.901 45.100 0.128 0.000 1.172 150 G HN 0.660 nan 8.290 nan 0.000 0.516 151 Y N -1.257 119.079 120.300 0.060 0.000 2.536 151 Y HA 0.886 5.436 4.550 -0.000 0.000 0.347 151 Y C -0.792 175.250 175.900 0.238 0.000 1.000 151 Y CA -3.372 54.730 58.100 0.003 0.000 1.051 151 Y CB 1.618 39.908 38.460 -0.283 0.000 1.259 151 Y HN 0.532 nan 8.280 nan 0.000 0.468 152 F N 3.913 123.927 119.950 0.107 0.000 2.628 152 F HA 0.763 5.290 4.527 -0.000 0.000 0.309 152 F C -3.035 172.986 175.800 0.368 0.000 1.108 152 F CA -2.283 55.837 58.000 0.200 0.000 0.971 152 F CB 2.525 41.598 39.000 0.121 0.000 1.279 152 F HN 0.431 nan 8.300 nan 0.000 0.441 153 P HA 0.265 nan 4.420 nan 0.000 0.314 153 P C -1.021 176.160 177.300 -0.197 0.000 1.306 153 P CA -0.378 62.146 63.100 -0.959 0.000 0.782 153 P CB 0.784 31.728 31.700 -1.260 0.000 1.337 154 E N 0.259 120.211 120.200 -0.412 0.000 2.436 154 E HA 0.086 4.436 4.350 -0.000 0.000 0.262 154 E C -1.779 174.775 176.600 -0.078 0.000 1.063 154 E CA -0.265 55.982 56.400 -0.255 0.000 0.944 154 E CB -0.674 28.802 29.700 -0.373 0.000 0.950 154 E HN 0.413 nan 8.360 nan 0.000 0.444 155 P HA 0.398 nan 4.420 nan 0.000 0.332 155 P C -0.970 176.414 177.300 0.140 0.000 1.256 155 P CA -0.614 62.519 63.100 0.054 0.000 0.819 155 P CB 0.952 32.645 31.700 -0.013 0.000 1.377 156 V N -4.533 115.388 119.914 0.012 0.000 2.823 156 V HA 0.722 4.842 4.120 -0.000 0.000 0.312 156 V C -0.556 175.487 176.094 -0.085 0.000 1.072 156 V CA -0.580 61.663 62.300 -0.094 0.000 0.937 156 V CB 1.254 32.855 31.823 -0.369 0.000 1.013 156 V HN 0.479 nan 8.190 nan 0.000 0.430 157 T N 2.740 117.241 114.554 -0.089 0.000 2.767 157 T HA 0.661 5.011 4.350 -0.000 0.000 0.288 157 T C -0.349 174.275 174.700 -0.127 0.000 0.963 157 T CA -0.368 61.680 62.100 -0.086 0.000 1.019 157 T CB 1.321 70.148 68.868 -0.069 0.000 0.923 157 T HN 0.726 nan 8.240 nan 0.000 0.468 158 V N 4.339 124.175 119.914 -0.131 0.000 2.409 158 V HA 0.513 4.633 4.120 -0.000 0.000 0.290 158 V C 0.635 176.616 176.094 -0.188 0.000 1.017 158 V CA -0.783 61.394 62.300 -0.205 0.000 0.841 158 V CB 1.324 33.008 31.823 -0.232 0.000 1.003 158 V HN 1.142 nan 8.190 nan 0.000 0.426 159 T N 0.484 114.914 114.554 -0.207 0.000 2.819 159 T HA 0.637 4.987 4.350 -0.000 0.000 0.271 159 T C -0.006 174.524 174.700 -0.284 0.000 0.986 159 T CA -0.328 61.704 62.100 -0.114 0.000 0.989 159 T CB 1.874 70.723 68.868 -0.032 0.000 1.396 159 T HN 0.390 nan 8.240 nan 0.000 0.597 160 W N 0.171 121.450 121.300 -0.035 0.000 4.106 160 W HA 0.417 5.077 4.660 -0.000 0.000 0.644 160 W C 0.578 177.087 176.519 -0.017 0.000 3.168 160 W CA -0.574 56.754 57.345 -0.029 0.000 1.091 160 W CB -0.268 29.171 29.460 -0.035 0.000 2.461 160 W HN 0.568 nan 8.180 nan 0.000 0.457 161 N N 1.890 120.765 118.700 0.291 0.000 2.526 161 N HA 0.024 4.764 4.740 -0.000 0.000 0.302 161 N C 0.552 176.117 175.510 0.091 0.000 1.232 161 N CA 0.936 54.083 53.050 0.161 0.000 1.127 161 N CB -0.062 38.508 38.487 0.139 0.000 1.476 161 N HN 0.420 nan 8.380 nan 0.000 0.498 162 S N -0.397 115.336 115.700 0.055 0.000 2.967 162 S HA -0.331 4.139 4.470 -0.000 0.000 0.297 162 S C 1.341 175.956 174.600 0.026 0.000 1.312 162 S CA 1.364 59.577 58.200 0.022 0.000 1.163 162 S CB -1.672 61.539 63.200 0.018 0.000 1.377 162 S HN 0.811 nan 8.310 nan 0.000 0.724 163 G N -0.898 107.935 108.800 0.055 0.000 3.033 163 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.208 163 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.208 163 G C 0.856 175.793 174.900 0.061 0.000 1.006 163 G CA 0.526 45.658 45.100 0.053 0.000 0.808 163 G HN 0.904 nan 8.290 nan 0.000 0.499 164 S N 0.323 116.060 115.700 0.061 0.000 2.369 164 S HA -0.053 4.417 4.470 -0.000 0.000 0.225 164 S C 1.202 175.829 174.600 0.044 0.000 1.043 164 S CA 0.869 59.097 58.200 0.048 0.000 1.074 164 S CB -0.267 62.963 63.200 0.050 0.000 0.962 164 S HN 0.406 nan 8.310 nan 0.000 0.433 165 L N 1.747 123.010 121.223 0.067 0.000 2.361 165 L HA 0.126 4.466 4.340 -0.000 0.000 0.278 165 L C 0.628 177.518 176.870 0.033 0.000 1.113 165 L CA -0.250 54.605 54.840 0.024 0.000 0.849 165 L CB 1.062 43.113 42.059 -0.014 0.000 1.155 165 L HN 0.211 nan 8.230 nan 0.000 0.452 166 S N -0.246 115.444 115.700 -0.017 0.000 3.056 166 S HA 0.063 4.533 4.470 -0.000 0.000 0.255 166 S C 0.430 174.992 174.600 -0.064 0.000 1.079 166 S CA -0.085 58.106 58.200 -0.015 0.000 0.810 166 S CB 0.619 63.814 63.200 -0.010 0.000 0.810 166 S HN 0.692 nan 8.310 nan 0.000 0.477 167 S N 0.545 116.194 115.700 -0.085 0.000 2.617 167 S HA 0.600 5.070 4.470 -0.000 0.000 0.283 167 S C 1.038 175.539 174.600 -0.165 0.000 1.189 167 S CA 0.299 58.431 58.200 -0.113 0.000 1.036 167 S CB 1.066 64.219 63.200 -0.079 0.000 1.014 167 S HN 1.242 nan 8.310 nan 0.000 0.522 168 G N 0.103 108.779 108.800 -0.207 0.000 2.153 168 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.252 168 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.252 168 G C 0.112 174.792 174.900 -0.367 0.000 0.994 168 G CA 0.214 45.166 45.100 -0.247 0.000 0.698 168 G HN 2.008 nan 8.290 nan 0.000 0.521 169 V N -2.637 117.031 119.914 -0.411 0.000 2.612 169 V HA 0.903 5.023 4.120 -0.000 0.000 0.301 169 V C -0.115 175.649 176.094 -0.549 0.000 1.046 169 V CA -1.250 60.838 62.300 -0.353 0.000 0.946 169 V CB 1.562 33.314 31.823 -0.119 0.000 1.003 169 V HN 0.360 nan 8.190 nan 0.000 0.459 170 H N 1.239 120.255 119.070 -0.089 0.000 2.840 170 H HA 0.634 5.190 4.556 -0.000 0.000 0.340 170 H C -0.725 174.425 175.328 -0.296 0.000 1.004 170 H CA -0.364 55.521 56.048 -0.272 0.000 1.288 170 H CB 2.052 31.553 29.762 -0.435 0.000 1.607 170 H HN 0.838 nan 8.280 nan 0.000 0.522 171 T N 4.303 118.758 114.554 -0.164 0.000 2.842 171 T HA 0.277 4.627 4.350 -0.000 0.000 0.308 171 T C -0.240 174.393 174.700 -0.112 0.000 1.041 171 T CA -0.673 61.385 62.100 -0.069 0.000 0.964 171 T CB 0.008 68.884 68.868 0.013 0.000 0.972 171 T HN 0.227 nan 8.240 nan 0.000 0.460 172 F N 3.317 123.334 119.950 0.112 0.000 2.410 172 F HA 0.359 4.886 4.527 -0.000 0.000 0.334 172 F C -1.633 174.219 175.800 0.086 0.000 1.134 172 F CA -2.238 55.817 58.000 0.092 0.000 1.227 172 F CB -0.019 39.031 39.000 0.083 0.000 1.194 172 F HN 0.314 nan 8.300 nan 0.000 0.571 173 P HA 0.118 nan 4.420 nan 0.000 0.265 173 P C -0.766 176.654 177.300 0.200 0.000 1.193 173 P CA -0.214 62.997 63.100 0.186 0.000 0.765 173 P CB 0.401 32.195 31.700 0.157 0.000 0.823 174 A N 3.094 126.026 122.820 0.185 0.000 2.507 174 A HA 0.308 4.628 4.320 -0.000 0.000 0.235 174 A C -0.115 177.615 177.584 0.244 0.000 1.070 174 A CA 0.264 52.441 52.037 0.232 0.000 0.768 174 A CB 0.053 19.175 19.000 0.204 0.000 1.011 174 A HN 0.408 nan 8.150 nan 0.000 0.502 175 V N 2.853 122.916 119.914 0.248 0.000 2.623 175 V HA 0.267 4.387 4.120 -0.000 0.000 0.304 175 V C -0.268 175.874 176.094 0.080 0.000 1.054 175 V CA -0.405 61.989 62.300 0.158 0.000 0.882 175 V CB 1.708 33.588 31.823 0.096 0.000 1.002 175 V HN 0.794 nan 8.190 nan 0.000 0.424 176 L N 3.990 125.191 121.223 -0.036 0.000 2.410 176 L HA 0.277 4.617 4.340 -0.000 0.000 0.273 176 L C 0.982 177.773 176.870 -0.131 0.000 1.152 176 L CA 0.657 55.353 54.840 -0.240 0.000 0.855 176 L CB 0.904 42.785 42.059 -0.297 0.000 1.129 176 L HN 0.771 nan 8.230 nan 0.000 0.463 177 Q N 0.839 120.553 119.800 -0.142 0.000 2.514 177 Q HA 0.043 4.382 4.340 -0.000 0.000 0.191 177 Q C 1.495 177.437 176.000 -0.096 0.000 0.968 177 Q CA 0.618 56.371 55.803 -0.084 0.000 0.852 177 Q CB 0.555 29.264 28.738 -0.048 0.000 1.051 177 Q HN 0.798 nan 8.270 nan 0.000 0.604 178 S N 0.595 116.230 115.700 -0.107 0.000 2.452 178 S HA -0.012 4.458 4.470 -0.000 0.000 0.225 178 S C 0.360 174.874 174.600 -0.144 0.000 1.057 178 S CA 1.092 59.231 58.200 -0.101 0.000 0.949 178 S CB 0.342 63.496 63.200 -0.076 0.000 0.836 178 S HN 0.625 nan 8.310 nan 0.000 0.518 179 D N -0.446 119.836 120.400 -0.196 0.000 2.319 179 D HA 0.119 4.759 4.640 -0.000 0.000 0.406 179 D C 0.032 176.102 176.300 -0.384 0.000 1.087 179 D CA -0.061 53.770 54.000 -0.282 0.000 0.945 179 D CB -0.363 40.273 40.800 -0.272 0.000 1.430 179 D HN 0.301 nan 8.370 nan 0.000 0.487 180 L N 0.340 121.393 121.223 -0.284 0.000 2.332 180 L HA 0.556 4.896 4.340 -0.000 0.000 0.269 180 L C -0.472 176.205 176.870 -0.322 0.000 1.016 180 L CA -1.369 53.336 54.840 -0.226 0.000 0.809 180 L CB 0.891 42.911 42.059 -0.065 0.000 1.280 180 L HN -0.232 nan 8.230 nan 0.000 0.447 181 Y N -0.515 119.595 120.300 -0.316 0.000 2.307 181 Y HA 0.405 4.955 4.550 -0.000 0.000 0.324 181 Y C 0.460 176.199 175.900 -0.268 0.000 1.238 181 Y CA -0.147 57.700 58.100 -0.421 0.000 1.280 181 Y CB 1.492 39.483 38.460 -0.781 0.000 1.248 181 Y HN 0.432 nan 8.280 nan 0.000 0.508 182 T N 3.701 118.343 114.554 0.147 0.000 2.893 182 T HA 0.671 5.021 4.350 -0.000 0.000 0.291 182 T C -1.494 173.386 174.700 0.300 0.000 1.028 182 T CA -0.669 61.578 62.100 0.246 0.000 0.995 182 T CB 1.529 70.482 68.868 0.143 0.000 1.051 182 T HN 0.473 nan 8.240 nan 0.000 0.470 183 L N 2.032 123.434 121.223 0.298 0.000 2.469 183 L HA 0.819 5.158 4.340 -0.000 0.000 0.256 183 L C -1.226 175.753 176.870 0.181 0.000 1.006 183 L CA -0.254 54.733 54.840 0.244 0.000 0.832 183 L CB 2.220 44.422 42.059 0.238 0.000 1.421 183 L HN 0.870 nan 8.230 nan 0.000 0.410 184 S N 0.767 116.598 115.700 0.219 0.000 2.550 184 S HA 0.811 5.280 4.470 -0.000 0.000 0.270 184 S C -1.190 173.608 174.600 0.329 0.000 1.145 184 S CA -0.731 57.605 58.200 0.226 0.000 0.852 184 S CB 1.807 65.128 63.200 0.202 0.000 1.119 184 S HN 0.544 nan 8.310 nan 0.000 0.465 185 S N 0.977 116.846 115.700 0.282 0.000 2.542 185 S HA 0.867 5.337 4.470 -0.000 0.000 0.293 185 S C -0.967 173.954 174.600 0.536 0.000 1.089 185 S CA -0.612 57.808 58.200 0.367 0.000 0.961 185 S CB 1.581 64.930 63.200 0.247 0.000 1.062 185 S HN 1.201 nan 8.310 nan 0.000 0.483 186 S N 1.593 117.561 115.700 0.447 0.000 2.647 186 S HA 0.667 5.137 4.470 -0.000 0.000 0.300 186 S C -0.959 173.603 174.600 -0.063 0.000 1.129 186 S CA -0.708 57.643 58.200 0.253 0.000 1.029 186 S CB 1.339 64.705 63.200 0.276 0.000 1.007 186 S HN 0.527 nan 8.310 nan 0.000 0.484 187 V N 3.346 122.968 119.914 -0.486 0.000 2.459 187 V HA 0.662 4.782 4.120 -0.000 0.000 0.295 187 V C -0.528 175.301 176.094 -0.441 0.000 1.029 187 V CA -0.105 61.746 62.300 -0.748 0.000 0.874 187 V CB 1.868 32.722 31.823 -1.614 0.000 0.985 187 V HN 1.066 nan 8.190 nan 0.000 0.438 188 T N 6.862 121.239 114.554 -0.296 0.000 2.753 188 T HA 0.542 4.892 4.350 -0.000 0.000 0.297 188 T C -0.333 174.268 174.700 -0.165 0.000 0.981 188 T CA -0.252 61.740 62.100 -0.180 0.000 0.956 188 T CB 0.985 69.798 68.868 -0.091 0.000 0.936 188 T HN 0.904 nan 8.240 nan 0.000 0.463 189 V N 1.926 121.759 119.914 -0.135 0.000 2.919 189 V HA 0.788 4.908 4.120 -0.000 0.000 0.316 189 V C -2.975 173.111 176.094 -0.014 0.000 1.077 189 V CA -3.394 58.863 62.300 -0.072 0.000 0.977 189 V CB 1.584 33.378 31.823 -0.048 0.000 1.039 189 V HN 0.415 nan 8.190 nan 0.000 0.441 190 P HA 0.198 nan 4.420 nan 0.000 0.269 190 P C 0.753 178.092 177.300 0.065 0.000 1.217 190 P CA 0.257 63.373 63.100 0.026 0.000 0.783 190 P CB 0.621 32.333 31.700 0.020 0.000 0.898 191 S N 0.247 115.986 115.700 0.065 0.000 2.423 191 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 191 S C 1.771 176.419 174.600 0.080 0.000 1.014 191 S CA 1.446 59.704 58.200 0.096 0.000 0.965 191 S CB -0.567 62.676 63.200 0.072 0.000 0.785 191 S HN 0.488 nan 8.310 nan 0.000 0.495 192 S N 1.487 117.216 115.700 0.049 0.000 2.356 192 S HA -0.112 4.358 4.470 -0.000 0.000 0.223 192 S C 2.117 176.737 174.600 0.033 0.000 1.032 192 S CA 1.548 59.764 58.200 0.026 0.000 1.005 192 S CB -0.981 62.229 63.200 0.017 0.000 0.867 192 S HN 0.550 nan 8.310 nan 0.000 0.449 193 T N 2.053 116.643 114.554 0.060 0.000 2.570 193 T HA -0.223 4.127 4.350 -0.000 0.000 0.266 193 T C 1.356 176.135 174.700 0.132 0.000 1.071 193 T CA 1.648 63.797 62.100 0.082 0.000 1.172 193 T CB -0.671 68.248 68.868 0.085 0.000 0.864 193 T HN 0.698 nan 8.240 nan 0.000 0.421 194 W N 2.721 124.012 121.300 -0.016 0.000 2.332 194 W HA -0.144 4.516 4.660 -0.000 0.000 0.321 194 W C -1.371 175.150 176.519 0.003 0.000 1.219 194 W CA 0.999 58.339 57.345 -0.009 0.000 1.277 194 W CB -1.491 27.961 29.460 -0.014 0.000 1.161 194 W HN 0.279 nan 8.180 nan 0.000 0.476 195 P HA -0.282 nan 4.420 nan 0.000 0.217 195 P C 2.060 179.114 177.300 -0.409 0.000 1.162 195 P CA 3.610 66.310 63.100 -0.667 0.000 0.901 195 P CB -0.429 31.068 31.700 -0.339 0.000 0.793 196 S N -1.246 114.340 115.700 -0.190 0.000 2.317 196 S HA -0.078 4.392 4.470 -0.000 0.000 0.212 196 S C 1.075 175.648 174.600 -0.046 0.000 1.030 196 S CA 0.255 58.393 58.200 -0.102 0.000 0.970 196 S CB -1.162 62.005 63.200 -0.055 0.000 0.928 196 S HN 0.111 nan 8.310 nan 0.000 0.451 197 E N 2.374 122.583 120.200 0.015 0.000 2.324 197 E HA 0.101 4.451 4.350 -0.000 0.000 0.271 197 E C -0.923 175.752 176.600 0.124 0.000 1.028 197 E CA 0.046 56.483 56.400 0.060 0.000 0.890 197 E CB 0.454 30.195 29.700 0.068 0.000 1.004 197 E HN 0.228 nan 8.360 nan 0.000 0.431 198 T N 3.795 118.417 114.554 0.113 0.000 2.829 198 T HA 0.105 4.455 4.350 -0.000 0.000 0.293 198 T C -0.271 174.563 174.700 0.223 0.000 0.970 198 T CA -0.206 61.996 62.100 0.170 0.000 1.168 198 T CB 0.254 69.192 68.868 0.118 0.000 0.911 198 T HN 0.206 nan 8.240 nan 0.000 0.535 199 V N 4.993 125.110 119.914 0.338 0.000 2.435 199 V HA 0.621 4.741 4.120 -0.000 0.000 0.290 199 V C 0.247 176.514 176.094 0.288 0.000 1.030 199 V CA -0.703 61.765 62.300 0.280 0.000 0.881 199 V CB 1.880 33.812 31.823 0.181 0.000 0.983 199 V HN 0.964 nan 8.190 nan 0.000 0.445 200 T N 2.778 117.515 114.554 0.305 0.000 3.071 200 T HA 0.344 4.694 4.350 -0.000 0.000 0.311 200 T C -0.350 174.464 174.700 0.189 0.000 1.042 200 T CA -0.564 61.665 62.100 0.214 0.000 1.028 200 T CB 1.190 70.130 68.868 0.121 0.000 1.068 200 T HN 1.014 nan 8.240 nan 0.000 0.451 201 c N 2.117 120.641 118.600 -0.127 0.000 2.405 201 c HA 0.806 5.376 4.570 -0.000 0.000 0.365 201 c C 0.381 174.247 174.090 -0.373 0.000 1.233 201 c CA -0.792 55.136 56.329 -0.668 0.000 2.230 201 c CB -0.275 41.408 42.510 -1.377 0.000 2.443 201 c HN 0.853 nan 8.230 nan 0.000 0.556 202 N N 1.778 120.262 118.700 -0.361 0.000 2.621 202 N HA 0.451 5.191 4.740 -0.000 0.000 0.237 202 N C -0.842 174.524 175.510 -0.239 0.000 0.997 202 N CA -0.273 52.643 53.050 -0.223 0.000 0.918 202 N CB 1.061 39.471 38.487 -0.128 0.000 1.122 202 N HN 0.683 nan 8.380 nan 0.000 0.510 203 V N 1.810 121.584 119.914 -0.233 0.000 2.498 203 V HA 0.701 4.821 4.120 -0.000 0.000 0.279 203 V C 0.268 176.266 176.094 -0.159 0.000 1.048 203 V CA -0.661 61.505 62.300 -0.222 0.000 0.967 203 V CB 0.884 32.561 31.823 -0.244 0.000 0.988 203 V HN 0.716 nan 8.190 nan 0.000 0.473 204 A N 3.899 126.635 122.820 -0.140 0.000 2.357 204 A HA 0.500 4.820 4.320 -0.000 0.000 0.295 204 A C -0.566 176.992 177.584 -0.042 0.000 1.121 204 A CA -0.503 51.483 52.037 -0.085 0.000 0.742 204 A CB 0.511 19.465 19.000 -0.077 0.000 1.181 204 A HN 0.956 nan 8.150 nan 0.000 0.454 205 H N 5.021 124.005 119.070 -0.144 0.000 2.700 205 H HA 0.264 4.820 4.556 -0.000 0.000 0.269 205 H C -2.069 173.215 175.328 -0.073 0.000 1.222 205 H CA -2.048 53.926 56.048 -0.125 0.000 1.254 205 H CB 1.283 30.974 29.762 -0.119 0.000 1.413 205 H HN 0.385 nan 8.280 nan 0.000 0.507 206 P HA -0.103 nan 4.420 nan 0.000 0.218 206 P C 1.248 178.378 177.300 -0.283 0.000 1.149 206 P CA 1.081 64.065 63.100 -0.193 0.000 0.817 206 P CB 0.211 31.828 31.700 -0.139 0.000 0.785 207 A N -0.385 122.119 122.820 -0.527 0.000 2.216 207 A HA -0.017 4.303 4.320 -0.000 0.000 0.214 207 A C 1.259 178.657 177.584 -0.310 0.000 1.160 207 A CA 1.535 53.304 52.037 -0.445 0.000 0.725 207 A CB -0.898 17.803 19.000 -0.498 0.000 0.784 207 A HN 0.312 nan 8.150 nan 0.000 0.472 208 S N -1.960 113.567 115.700 -0.287 0.000 2.612 208 S HA 0.316 4.786 4.470 -0.000 0.000 0.203 208 S C -0.034 174.558 174.600 -0.014 0.000 0.965 208 S CA 0.258 58.429 58.200 -0.048 0.000 1.157 208 S CB -0.785 62.481 63.200 0.110 0.000 1.526 208 S HN 0.391 nan 8.310 nan 0.000 0.423 209 S N 2.207 117.874 115.700 -0.054 0.000 3.604 209 S HA -0.121 4.349 4.470 -0.000 0.000 0.181 209 S C 0.095 174.692 174.600 -0.006 0.000 0.504 209 S CA 1.161 59.341 58.200 -0.033 0.000 1.393 209 S CB -1.113 62.071 63.200 -0.026 0.000 1.223 209 S HN 0.808 nan 8.310 nan 0.000 0.320 210 T N 2.754 117.311 114.554 0.004 0.000 3.060 210 T HA 0.293 4.643 4.350 -0.000 0.000 0.367 210 T C 0.074 174.762 174.700 -0.020 0.000 1.229 210 T CA -0.636 61.470 62.100 0.010 0.000 1.104 210 T CB 0.886 69.786 68.868 0.052 0.000 1.083 210 T HN 0.334 nan 8.240 nan 0.000 0.524 211 K N 2.928 123.310 120.400 -0.031 0.000 2.778 211 K HA 0.440 4.760 4.320 -0.000 0.000 0.238 211 K C -0.674 175.896 176.600 -0.050 0.000 1.233 211 K CA -0.243 56.018 56.287 -0.044 0.000 1.195 211 K CB -0.019 32.459 32.500 -0.038 0.000 1.743 211 K HN 0.318 nan 8.250 nan 0.000 0.418 212 V N 3.789 123.664 119.914 -0.064 0.000 2.370 212 V HA 0.189 4.309 4.120 -0.000 0.000 0.279 212 V C -0.329 175.708 176.094 -0.095 0.000 1.029 212 V CA -0.870 61.388 62.300 -0.070 0.000 0.870 212 V CB 1.189 32.968 31.823 -0.074 0.000 0.984 212 V HN 0.595 nan 8.190 nan 0.000 0.451 213 D N 4.507 124.860 120.400 -0.078 0.000 2.198 213 D HA 0.472 5.112 4.640 -0.000 0.000 0.247 213 D C -0.664 175.597 176.300 -0.065 0.000 1.010 213 D CA -0.931 53.014 54.000 -0.090 0.000 0.880 213 D CB 2.564 43.322 40.800 -0.069 0.000 1.209 213 D HN 0.368 nan 8.370 nan 0.000 0.451 214 K N 0.647 121.004 120.400 -0.073 0.000 2.426 214 K HA 0.243 4.563 4.320 -0.000 0.000 0.254 214 K C -0.605 176.007 176.600 0.020 0.000 0.936 214 K CA -0.832 55.439 56.287 -0.026 0.000 0.801 214 K CB 1.921 34.398 32.500 -0.038 0.000 1.139 214 K HN 0.301 nan 8.250 nan 0.000 0.424 215 K N 5.452 125.890 120.400 0.063 0.000 2.312 215 K HA 0.218 4.538 4.320 -0.000 0.000 0.287 215 K C -0.428 176.269 176.600 0.161 0.000 1.062 215 K CA -0.405 55.955 56.287 0.122 0.000 0.934 215 K CB 0.437 33.009 32.500 0.120 0.000 1.027 215 K HN 0.575 nan 8.250 nan 0.000 0.478 216 I N 5.168 125.861 120.570 0.204 0.000 2.556 216 I HA 0.008 4.178 4.170 -0.000 0.000 0.284 216 I C 0.245 176.661 176.117 0.498 0.000 1.114 216 I CA -0.406 61.028 61.300 0.224 0.000 1.418 216 I CB 0.734 38.724 38.000 -0.018 0.000 1.394 216 I HN 0.324 nan 8.210 nan 0.000 0.552 217 V N 4.034 124.214 119.914 0.444 0.000 2.914 217 V HA 0.667 4.787 4.120 -0.000 0.000 0.314 217 V C -2.629 173.736 176.094 0.451 0.000 1.084 217 V CA -2.335 60.224 62.300 0.430 0.000 0.963 217 V CB 1.290 33.232 31.823 0.197 0.000 1.025 217 V HN 0.488 nan 8.190 nan 0.000 0.432 218 P HA 0.361 nan 4.420 nan 0.000 0.272 218 P C -0.619 176.775 177.300 0.155 0.000 1.240 218 P CA -0.360 62.894 63.100 0.256 0.000 0.791 218 P CB 0.386 32.108 31.700 0.038 0.000 0.978 219 R N 1.357 121.939 120.500 0.136 0.000 2.441 219 R HA 0.210 4.550 4.340 -0.000 0.000 0.284 219 R C 0.169 176.504 176.300 0.059 0.000 1.070 219 R CA -0.587 55.568 56.100 0.092 0.000 1.047 219 R CB 0.255 30.605 30.300 0.084 0.000 1.016 219 R HN 0.500 nan 8.270 nan 0.000 0.477 220 D N 0.000 120.428 120.400 0.047 0.000 6.856 220 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 220 D CA 0.000 54.019 54.000 0.031 0.000 0.868 220 D CB 0.000 40.816 40.800 0.027 0.000 0.688 220 D HN 0.000 nan 8.370 nan 0.000 0.683