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 2oz1_1_C DATA FIRST_RESID 1 DATA SEQUENCE GPDDPLVING EIEIVTRAPT PAHLADRFDE IRSGWTFRTD DTQALEMDDF DATA SEQUENCE ENSGMVFVEE ARAVWDRPEG TEGKACADCH GAVDDGMYGL RAVYPKYVES DATA SEQUENCE AGKVRTVEQM INACRTSRMG APEWDYIGPD MTAMVALIAS VSRGMPVSVA DATA SEQUENCE IDGPAQSTWE KGREIYYTRY GQLDLSCASC HEQYFDHYIR ADHLSQGQIN DATA SEQUENCE GFPSYRLKNA RLNAVHDRFR GXIRDTRGVP FAVGSPEFVA LELYVASRGN DATA SEQUENCE GLSVEGPSVR N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 1 G C 0.000 174.818 174.900 -0.136 0.000 0.946 1 G CA 0.000 45.027 45.100 -0.121 0.000 0.502 2 P HA 0.008 nan 4.420 nan 0.000 0.216 2 P C 0.718 178.010 177.300 -0.013 0.000 1.150 2 P CA 1.302 64.333 63.100 -0.115 0.000 0.837 2 P CB 0.284 31.913 31.700 -0.118 0.000 0.786 3 D N -1.537 118.874 120.400 0.019 0.000 2.349 3 D HA 0.028 4.665 4.640 -0.006 0.000 0.214 3 D C 0.042 176.403 176.300 0.101 0.000 1.063 3 D CA 0.245 54.278 54.000 0.055 0.000 0.847 3 D CB -0.051 40.769 40.800 0.033 0.000 0.933 3 D HN 0.176 nan 8.370 nan 0.000 0.513 4 D N 2.615 123.101 120.400 0.143 0.000 2.423 4 D HA 0.083 4.720 4.640 -0.006 0.000 0.238 4 D C -1.929 174.534 176.300 0.271 0.000 1.142 4 D CA -0.831 53.289 54.000 0.201 0.000 0.884 4 D CB 0.839 41.772 40.800 0.221 0.000 1.199 4 D HN 0.065 nan 8.370 nan 0.000 0.438 5 P HA 0.115 nan 4.420 nan 0.000 0.276 5 P C -0.469 176.780 177.300 -0.084 0.000 1.230 5 P CA -0.654 62.464 63.100 0.030 0.000 0.776 5 P CB 0.740 32.443 31.700 0.004 0.000 0.888 6 L N 5.051 126.024 121.223 -0.416 0.000 2.260 6 L HA 0.350 4.686 4.340 -0.006 0.000 0.289 6 L C -0.893 175.754 176.870 -0.372 0.000 1.057 6 L CA -0.302 54.096 54.840 -0.738 0.000 0.811 6 L CB 0.693 41.879 42.059 -1.456 0.000 1.184 6 L HN 0.085 nan 8.230 nan 0.000 0.429 7 V N 6.789 126.557 119.914 -0.244 0.000 2.540 7 V HA 0.493 4.610 4.120 -0.006 0.000 0.302 7 V C 0.012 176.022 176.094 -0.140 0.000 1.035 7 V CA -0.535 61.673 62.300 -0.153 0.000 0.873 7 V CB 1.830 33.603 31.823 -0.083 0.000 0.992 7 V HN 0.617 nan 8.190 nan 0.000 0.428 8 I N 4.639 125.129 120.570 -0.134 0.000 2.377 8 I HA 0.455 4.621 4.170 -0.006 0.000 0.293 8 I C 0.373 176.428 176.117 -0.102 0.000 0.987 8 I CA -0.466 60.762 61.300 -0.120 0.000 1.185 8 I CB 1.374 39.293 38.000 -0.134 0.000 1.341 8 I HN 0.721 nan 8.210 nan 0.000 0.455 9 N N 4.406 123.045 118.700 -0.101 0.000 2.714 9 N HA -0.197 4.539 4.740 -0.006 0.000 0.250 9 N C 0.901 176.374 175.510 -0.062 0.000 1.117 9 N CA 1.243 54.232 53.050 -0.101 0.000 0.719 9 N CB -1.438 36.964 38.487 -0.142 0.000 1.081 9 N HN 1.165 nan 8.380 nan 0.000 0.557 10 G N -0.364 108.407 108.800 -0.048 0.000 2.225 10 G HA2 -0.346 3.611 3.960 -0.006 0.000 0.267 10 G HA3 -0.346 3.611 3.960 -0.006 0.000 0.267 10 G C 0.368 175.246 174.900 -0.036 0.000 1.024 10 G CA 1.200 46.281 45.100 -0.032 0.000 0.784 10 G HN 0.663 nan 8.290 nan 0.000 0.507 11 E N -1.687 118.483 120.200 -0.050 0.000 2.527 11 E HA 0.110 4.457 4.350 -0.006 0.000 0.211 11 E C 0.485 177.054 176.600 -0.052 0.000 1.031 11 E CA -0.312 56.061 56.400 -0.046 0.000 1.654 11 E CB 0.394 30.067 29.700 -0.045 0.000 2.873 11 E HN 0.428 nan 8.360 nan 0.000 1.109 12 I N 3.247 123.776 120.570 -0.068 0.000 2.291 12 I HA 0.173 4.340 4.170 -0.006 0.000 0.292 12 I C -0.369 175.694 176.117 -0.090 0.000 1.064 12 I CA -0.028 61.229 61.300 -0.072 0.000 1.269 12 I CB 1.042 38.993 38.000 -0.082 0.000 1.418 12 I HN 0.011 nan 8.210 nan 0.000 0.485 13 E N 6.486 126.641 120.200 -0.076 0.000 2.259 13 E HA 0.329 4.676 4.350 -0.006 0.000 0.281 13 E C -0.588 175.950 176.600 -0.103 0.000 1.037 13 E CA -0.361 55.986 56.400 -0.089 0.000 0.854 13 E CB 1.300 30.962 29.700 -0.063 0.000 1.051 13 E HN 0.381 nan 8.360 nan 0.000 0.409 14 I N 3.746 124.227 120.570 -0.149 0.000 2.339 14 I HA 0.147 4.314 4.170 -0.006 0.000 0.290 14 I C -0.068 175.966 176.117 -0.137 0.000 0.994 14 I CA -0.779 60.426 61.300 -0.158 0.000 1.191 14 I CB 1.468 39.325 38.000 -0.238 0.000 1.343 14 I HN 0.258 nan 8.210 nan 0.000 0.458 15 V N 6.616 126.478 119.914 -0.087 0.000 2.415 15 V HA 0.073 4.190 4.120 -0.006 0.000 0.267 15 V C 1.432 177.497 176.094 -0.048 0.000 1.042 15 V CA 0.183 62.449 62.300 -0.056 0.000 1.000 15 V CB 0.589 32.393 31.823 -0.032 0.000 1.015 15 V HN 0.949 nan 8.190 nan 0.000 0.478 16 T N 2.262 116.793 114.554 -0.037 0.000 3.023 16 T HA 0.328 4.674 4.350 -0.006 0.000 0.253 16 T C 0.584 175.311 174.700 0.046 0.000 1.038 16 T CA -0.168 61.938 62.100 0.010 0.000 0.962 16 T CB 0.248 69.133 68.868 0.028 0.000 1.018 16 T HN 0.538 nan 8.240 nan 0.000 0.521 17 R N 0.231 120.748 120.500 0.028 0.000 2.651 17 R HA 0.799 5.136 4.340 -0.006 0.000 0.278 17 R C -1.649 174.667 176.300 0.027 0.000 1.010 17 R CA -0.681 55.439 56.100 0.033 0.000 0.896 17 R CB 2.436 32.756 30.300 0.033 0.000 1.211 17 R HN 0.294 nan 8.270 nan 0.000 0.456 18 A N 2.746 125.587 122.820 0.035 0.000 2.605 18 A HA 0.593 4.910 4.320 -0.006 0.000 0.294 18 A C -2.868 174.737 177.584 0.036 0.000 1.062 18 A CA -1.549 50.505 52.037 0.027 0.000 0.682 18 A CB 1.514 20.525 19.000 0.018 0.000 1.278 18 A HN 0.419 nan 8.150 nan 0.000 0.410 19 P HA 0.133 nan 4.420 nan 0.000 0.265 19 P C 0.044 177.347 177.300 0.005 0.000 1.187 19 P CA 0.640 63.753 63.100 0.020 0.000 0.766 19 P CB 0.081 31.785 31.700 0.007 0.000 0.820 20 T N 5.455 120.007 114.554 -0.004 0.000 2.888 20 T HA 0.160 4.507 4.350 -0.006 0.000 0.301 20 T C -1.953 172.672 174.700 -0.125 0.000 1.001 20 T CA -0.612 61.445 62.100 -0.072 0.000 1.147 20 T CB -0.795 67.986 68.868 -0.145 0.000 0.931 20 T HN 0.354 nan 8.240 nan 0.000 0.541 21 P HA 0.070 nan 4.420 nan 0.000 0.266 21 P C 0.567 177.719 177.300 -0.247 0.000 1.186 21 P CA -0.091 62.899 63.100 -0.184 0.000 0.767 21 P CB 0.353 31.919 31.700 -0.224 0.000 0.820 22 A N 3.135 125.885 122.820 -0.116 0.000 1.978 22 A HA -0.245 4.072 4.320 -0.006 0.000 0.220 22 A C 1.833 179.386 177.584 -0.051 0.000 1.170 22 A CA 2.135 54.129 52.037 -0.072 0.000 0.636 22 A CB -1.719 17.268 19.000 -0.022 0.000 0.810 22 A HN 0.836 nan 8.150 nan 0.000 0.448 23 H N -2.436 116.649 119.070 0.026 0.000 2.489 23 H HA 0.113 4.666 4.556 -0.006 0.000 0.293 23 H C 1.357 176.756 175.328 0.119 0.000 1.066 23 H CA 1.473 57.595 56.048 0.124 0.000 1.305 23 H CB -0.171 29.756 29.762 0.275 0.000 1.386 23 H HN 0.346 nan 8.280 nan 0.000 0.551 24 L N -0.304 120.664 121.223 -0.425 0.000 2.701 24 L HA 0.517 4.853 4.340 -0.006 0.000 0.238 24 L C 2.144 178.800 176.870 -0.357 0.000 1.106 24 L CA 0.803 55.423 54.840 -0.367 0.000 0.898 24 L CB -0.366 41.355 42.059 -0.565 0.000 1.188 24 L HN 0.356 nan 8.230 nan 0.000 0.508 25 A N -0.672 121.995 122.820 -0.255 0.000 2.076 25 A HA -0.210 4.106 4.320 -0.006 0.000 0.220 25 A C 1.826 179.334 177.584 -0.126 0.000 1.160 25 A CA 1.749 53.675 52.037 -0.184 0.000 0.653 25 A CB -0.557 18.379 19.000 -0.107 0.000 0.801 25 A HN 0.452 nan 8.150 nan 0.000 0.455 26 D N -0.530 119.811 120.400 -0.098 0.000 2.190 26 D HA -0.147 4.489 4.640 -0.006 0.000 0.200 26 D C 2.124 178.401 176.300 -0.039 0.000 0.992 26 D CA 1.089 55.059 54.000 -0.050 0.000 0.854 26 D CB -0.014 40.766 40.800 -0.033 0.000 0.936 26 D HN 0.323 nan 8.370 nan 0.000 0.462 27 R N -0.873 119.559 120.500 -0.113 0.000 2.123 27 R HA 0.190 4.527 4.340 -0.006 0.000 0.209 27 R C 0.663 177.057 176.300 0.156 0.000 1.078 27 R CA 0.328 56.420 56.100 -0.013 0.000 1.028 27 R CB -0.075 30.200 30.300 -0.040 0.000 0.939 27 R HN 0.288 nan 8.270 nan 0.000 0.463 28 F N -2.570 117.464 119.950 0.139 0.000 2.741 28 F HA 0.469 4.992 4.527 -0.006 0.000 0.313 28 F C -0.001 175.864 175.800 0.107 0.000 1.153 28 F CA -1.200 56.906 58.000 0.177 0.000 0.931 28 F CB 0.729 39.939 39.000 0.350 0.000 1.335 28 F HN -0.373 nan 8.300 nan 0.000 0.460 29 D N -0.131 120.487 120.400 0.363 0.000 2.262 29 D HA 0.025 4.662 4.640 -0.006 0.000 0.212 29 D C -0.064 176.345 176.300 0.181 0.000 0.964 29 D CA 1.262 55.377 54.000 0.191 0.000 0.875 29 D CB 0.356 41.249 40.800 0.156 0.000 0.996 29 D HN 0.773 nan 8.370 nan 0.000 0.497 30 E N 0.954 121.311 120.200 0.261 0.000 2.248 30 E HA 0.406 4.753 4.350 -0.006 0.000 0.267 30 E C -0.356 176.374 176.600 0.216 0.000 0.877 30 E CA -0.889 55.621 56.400 0.184 0.000 0.759 30 E CB 2.037 31.807 29.700 0.117 0.000 1.182 30 E HN 0.048 nan 8.360 nan 0.000 0.418 31 I N 0.093 120.760 120.570 0.161 0.000 2.532 31 I HA 0.554 4.720 4.170 -0.006 0.000 0.292 31 I C -0.378 175.770 176.117 0.052 0.000 1.014 31 I CA -0.884 60.489 61.300 0.121 0.000 1.340 31 I CB 0.978 39.050 38.000 0.120 0.000 1.422 31 I HN 0.457 nan 8.210 nan 0.000 0.528 32 R N 3.332 123.852 120.500 0.034 0.000 2.673 32 R HA 0.413 4.750 4.340 -0.006 0.000 0.281 32 R C -0.718 175.680 176.300 0.163 0.000 0.991 32 R CA -0.817 55.335 56.100 0.086 0.000 0.896 32 R CB 2.170 32.518 30.300 0.081 0.000 1.201 32 R HN 0.841 nan 8.270 nan 0.000 0.457 33 S N 0.367 116.171 115.700 0.173 0.000 2.579 33 S HA 0.094 4.560 4.470 -0.006 0.000 0.275 33 S C 1.441 176.253 174.600 0.353 0.000 1.345 33 S CA 0.119 58.448 58.200 0.216 0.000 1.031 33 S CB 1.042 64.361 63.200 0.199 0.000 0.892 33 S HN 0.759 nan 8.310 nan 0.000 0.529 34 G N 2.327 111.310 108.800 0.305 0.000 2.470 34 G HA2 -0.192 3.765 3.960 -0.006 0.000 0.220 34 G HA3 -0.192 3.765 3.960 -0.006 0.000 0.220 34 G C 1.032 176.159 174.900 0.379 0.000 1.121 34 G CA 0.499 45.797 45.100 0.330 0.000 0.766 34 G HN 0.916 nan 8.290 nan 0.000 0.553 35 W N 2.422 123.805 121.300 0.139 0.000 2.350 35 W HA -0.188 4.468 4.660 -0.006 0.000 0.289 35 W C 2.712 179.270 176.519 0.065 0.000 1.215 35 W CA 2.414 59.811 57.345 0.087 0.000 1.236 35 W CB -0.102 29.385 29.460 0.046 0.000 1.130 35 W HN 0.195 nan 8.180 nan 0.000 0.541 36 T N -2.804 111.888 114.554 0.230 0.000 3.113 36 T HA -0.112 4.234 4.350 -0.006 0.000 0.263 36 T C 1.098 175.562 174.700 -0.394 0.000 1.143 36 T CA 0.723 62.759 62.100 -0.108 0.000 1.090 36 T CB -0.790 67.983 68.868 -0.158 0.000 0.922 36 T HN 0.123 nan 8.240 nan 0.000 0.521 37 F N 0.756 120.642 119.950 -0.106 0.000 2.678 37 F HA 0.455 4.979 4.527 -0.005 0.000 0.305 37 F C 1.219 176.990 175.800 -0.049 0.000 1.090 37 F CA -0.863 57.030 58.000 -0.178 0.000 1.272 37 F CB 0.296 39.092 39.000 -0.341 0.000 1.060 37 F HN -0.141 nan 8.300 nan 0.000 0.576 38 R N 0.520 121.018 120.500 -0.003 0.000 2.573 38 R HA 0.351 4.688 4.340 -0.006 0.000 0.272 38 R C 0.537 176.772 176.300 -0.108 0.000 1.009 38 R CA -0.231 55.840 56.100 -0.049 0.000 1.059 38 R CB 0.511 30.728 30.300 -0.138 0.000 1.112 38 R HN 0.098 nan 8.270 nan 0.000 0.517 39 T N -1.749 112.777 114.554 -0.048 0.000 2.802 39 T HA 0.019 4.366 4.350 -0.006 0.000 0.305 39 T C 0.794 175.420 174.700 -0.124 0.000 1.053 39 T CA -0.599 61.470 62.100 -0.053 0.000 1.058 39 T CB 0.563 69.429 68.868 -0.004 0.000 0.988 39 T HN 0.339 nan 8.240 nan 0.000 0.539 40 D N 0.764 121.104 120.400 -0.101 0.000 2.123 40 D HA -0.106 4.531 4.640 -0.006 0.000 0.196 40 D C 1.673 177.937 176.300 -0.060 0.000 0.992 40 D CA 1.272 55.210 54.000 -0.104 0.000 0.833 40 D CB -0.281 40.487 40.800 -0.054 0.000 0.954 40 D HN 0.619 nan 8.370 nan 0.000 0.455 41 D N -0.170 120.213 120.400 -0.028 0.000 2.144 41 D HA -0.077 4.560 4.640 -0.006 0.000 0.199 41 D C 1.960 178.266 176.300 0.010 0.000 0.984 41 D CA 0.976 54.976 54.000 0.001 0.000 0.834 41 D CB -0.322 40.484 40.800 0.010 0.000 0.955 41 D HN 0.174 nan 8.370 nan 0.000 0.465 42 T N 0.842 115.390 114.554 -0.010 0.000 2.812 42 T HA -0.115 4.231 4.350 -0.006 0.000 0.264 42 T C 1.964 176.663 174.700 -0.001 0.000 1.042 42 T CA 0.842 62.945 62.100 0.006 0.000 1.140 42 T CB -0.126 68.741 68.868 -0.003 0.000 0.870 42 T HN 0.218 nan 8.240 nan 0.000 0.445 43 Q N 0.694 120.415 119.800 -0.131 0.000 2.096 43 Q HA -0.101 4.236 4.340 -0.006 0.000 0.204 43 Q C 2.721 178.878 176.000 0.261 0.000 0.982 43 Q CA 1.472 57.162 55.803 -0.188 0.000 0.850 43 Q CB -0.361 27.982 28.738 -0.658 0.000 0.901 43 Q HN 0.562 nan 8.270 nan 0.000 0.422 44 A N 0.865 123.768 122.820 0.138 0.000 1.940 44 A HA -0.168 4.149 4.320 -0.006 0.000 0.219 44 A C 2.014 179.683 177.584 0.141 0.000 1.176 44 A CA 1.150 53.277 52.037 0.151 0.000 0.631 44 A CB -0.642 18.409 19.000 0.085 0.000 0.814 44 A HN 0.314 nan 8.150 nan 0.000 0.446 45 L N -1.024 120.272 121.223 0.122 0.000 2.275 45 L HA -0.117 4.219 4.340 -0.006 0.000 0.215 45 L C 2.380 179.301 176.870 0.086 0.000 1.119 45 L CA 1.417 56.308 54.840 0.085 0.000 0.790 45 L CB -0.299 41.805 42.059 0.075 0.000 0.919 45 L HN 0.538 nan 8.230 nan 0.000 0.443 46 E N 0.042 120.339 120.200 0.162 0.000 2.442 46 E HA -0.063 4.284 4.350 -0.006 0.000 0.195 46 E C 2.140 178.762 176.600 0.037 0.000 1.030 46 E CA 0.132 56.602 56.400 0.117 0.000 0.869 46 E CB 0.198 30.024 29.700 0.210 0.000 0.857 46 E HN 0.498 nan 8.360 nan 0.000 0.505 47 M N 0.230 119.872 119.600 0.070 0.000 2.506 47 M HA 0.037 4.514 4.480 -0.006 0.000 0.260 47 M C 0.230 176.515 176.300 -0.026 0.000 1.104 47 M CA 0.547 55.857 55.300 0.016 0.000 1.112 47 M CB 0.461 33.106 32.600 0.075 0.000 1.401 47 M HN -0.122 nan 8.290 nan 0.000 0.473 48 D N -0.018 120.367 120.400 -0.025 0.000 2.696 48 D HA 0.126 4.762 4.640 -0.006 0.000 0.251 48 D C -0.344 175.889 176.300 -0.112 0.000 1.188 48 D CA -0.245 53.718 54.000 -0.061 0.000 0.876 48 D CB 1.384 42.188 40.800 0.007 0.000 1.334 48 D HN -0.136 nan 8.370 nan 0.000 0.540 49 D N 2.333 122.587 120.400 -0.244 0.000 2.221 49 D HA -0.125 4.511 4.640 -0.006 0.000 0.204 49 D C 1.569 177.724 176.300 -0.241 0.000 0.982 49 D CA 0.917 54.738 54.000 -0.297 0.000 0.857 49 D CB -0.003 40.542 40.800 -0.426 0.000 0.934 49 D HN 0.528 nan 8.370 nan 0.000 0.475 50 F N 0.589 120.505 119.950 -0.057 0.000 2.502 50 F HA 0.022 4.545 4.527 -0.006 0.000 0.298 50 F C 2.099 177.857 175.800 -0.071 0.000 1.111 50 F CA 0.437 58.398 58.000 -0.064 0.000 1.445 50 F CB 0.200 39.171 39.000 -0.048 0.000 1.081 50 F HN -0.054 nan 8.300 nan 0.000 0.558 51 E N -0.420 119.830 120.200 0.083 0.000 2.431 51 E HA -0.012 4.335 4.350 -0.006 0.000 0.200 51 E C 0.286 176.858 176.600 -0.047 0.000 0.995 51 E CA -0.163 56.251 56.400 0.023 0.000 0.915 51 E CB 0.085 29.806 29.700 0.035 0.000 0.930 51 E HN 0.271 nan 8.360 nan 0.000 0.496 52 N N 0.961 119.616 118.700 -0.075 0.000 2.415 52 N HA 0.045 4.781 4.740 -0.006 0.000 0.246 52 N C 0.427 175.793 175.510 -0.239 0.000 1.078 52 N CA -0.152 52.814 53.050 -0.140 0.000 0.942 52 N CB 0.670 39.101 38.487 -0.094 0.000 1.140 52 N HN -0.157 nan 8.380 nan 0.000 0.501 53 S N 2.404 117.824 115.700 -0.467 0.000 2.442 53 S HA -0.088 4.378 4.470 -0.006 0.000 0.236 53 S C 1.892 176.277 174.600 -0.358 0.000 1.007 53 S CA 0.911 58.774 58.200 -0.560 0.000 0.965 53 S CB -0.104 62.563 63.200 -0.889 0.000 0.773 53 S HN 0.816 nan 8.310 nan 0.000 0.504 54 G N 1.573 110.220 108.800 -0.255 0.000 2.450 54 G HA2 -0.184 3.773 3.960 -0.006 0.000 0.220 54 G HA3 -0.184 3.773 3.960 -0.006 0.000 0.220 54 G C 1.288 176.264 174.900 0.126 0.000 1.130 54 G CA 0.686 45.895 45.100 0.181 0.000 0.760 54 G HN 0.359 nan 8.290 nan 0.000 0.557 55 M N 0.555 120.132 119.600 -0.040 0.000 2.296 55 M HA 0.017 4.493 4.480 -0.006 0.000 0.265 55 M C 2.707 178.948 176.300 -0.099 0.000 1.064 55 M CA 0.457 55.720 55.300 -0.062 0.000 1.109 55 M CB -0.826 31.713 32.600 -0.101 0.000 1.396 55 M HN 0.122 nan 8.290 nan 0.000 0.430 56 V N 0.282 120.064 119.914 -0.221 0.000 2.282 56 V HA -0.292 3.825 4.120 -0.006 0.000 0.249 56 V C 2.147 178.012 176.094 -0.382 0.000 1.057 56 V CA 2.025 64.092 62.300 -0.389 0.000 1.032 56 V CB -0.980 30.427 31.823 -0.693 0.000 0.645 56 V HN 0.259 nan 8.190 nan 0.000 0.447 57 F N -0.624 119.311 119.950 -0.024 0.000 2.293 57 F HA -0.042 4.482 4.527 -0.005 0.000 0.297 57 F C 2.286 178.065 175.800 -0.035 0.000 1.089 57 F CA 0.854 58.839 58.000 -0.026 0.000 1.377 57 F CB -0.873 38.116 39.000 -0.018 0.000 1.051 57 F HN -0.076 nan 8.300 nan 0.000 0.511 58 V N -0.013 119.970 119.914 0.116 0.000 2.490 58 V HA -0.270 3.846 4.120 -0.006 0.000 0.250 58 V C 2.354 178.453 176.094 0.008 0.000 1.061 58 V CA 2.033 64.356 62.300 0.039 0.000 1.064 58 V CB -0.478 31.346 31.823 0.002 0.000 0.670 58 V HN 0.212 nan 8.190 nan 0.000 0.461 59 E N 0.373 120.566 120.200 -0.011 0.000 2.107 59 E HA -0.164 4.183 4.350 -0.006 0.000 0.191 59 E C 2.149 178.755 176.600 0.009 0.000 0.982 59 E CA 1.253 57.646 56.400 -0.012 0.000 0.809 59 E CB -0.142 29.542 29.700 -0.027 0.000 0.756 59 E HN 0.683 nan 8.360 nan 0.000 0.459 60 E N -0.090 120.116 120.200 0.009 0.000 2.031 60 E HA -0.182 4.164 4.350 -0.006 0.000 0.193 60 E C 2.061 178.697 176.600 0.060 0.000 0.994 60 E CA 1.056 57.475 56.400 0.032 0.000 0.800 60 E CB -0.263 29.459 29.700 0.036 0.000 0.752 60 E HN 0.325 nan 8.360 nan 0.000 0.447 61 A N 1.477 124.334 122.820 0.062 0.000 1.948 61 A HA -0.282 4.034 4.320 -0.006 0.000 0.220 61 A C 2.093 179.767 177.584 0.150 0.000 1.177 61 A CA 1.851 53.943 52.037 0.091 0.000 0.636 61 A CB -0.580 18.458 19.000 0.063 0.000 0.815 61 A HN 0.101 nan 8.150 nan 0.000 0.449 62 R N -0.718 119.839 120.500 0.094 0.000 2.096 62 R HA -0.103 4.234 4.340 -0.006 0.000 0.235 62 R C 2.229 178.629 176.300 0.166 0.000 1.127 62 R CA 1.396 57.553 56.100 0.095 0.000 0.968 62 R CB -0.314 29.999 30.300 0.022 0.000 0.861 62 R HN 0.498 nan 8.270 nan 0.000 0.440 63 A N -0.313 122.585 122.820 0.131 0.000 1.930 63 A HA -0.012 4.304 4.320 -0.006 0.000 0.215 63 A C 2.127 179.804 177.584 0.156 0.000 1.176 63 A CA 0.894 53.007 52.037 0.126 0.000 0.632 63 A CB -0.151 18.898 19.000 0.081 0.000 0.819 63 A HN 0.187 nan 8.150 nan 0.000 0.445 64 V N -0.926 119.092 119.914 0.173 0.000 2.490 64 V HA -0.251 3.866 4.120 -0.006 0.000 0.250 64 V C 2.203 178.443 176.094 0.243 0.000 1.061 64 V CA 1.528 63.950 62.300 0.202 0.000 1.064 64 V CB -0.975 30.979 31.823 0.219 0.000 0.670 64 V HN 0.854 nan 8.190 nan 0.000 0.461 65 W N 1.292 122.651 121.300 0.098 0.000 2.342 65 W HA -0.197 4.460 4.660 -0.006 0.000 0.297 65 W C 1.631 178.193 176.519 0.071 0.000 1.213 65 W CA 1.978 59.375 57.345 0.086 0.000 1.251 65 W CB -0.073 29.425 29.460 0.063 0.000 1.136 65 W HN 0.335 nan 8.180 nan 0.000 0.526 66 D N -0.249 120.263 120.400 0.187 0.000 2.354 66 D HA 0.018 4.655 4.640 -0.006 0.000 0.209 66 D C 0.674 176.992 176.300 0.030 0.000 1.015 66 D CA 0.403 54.458 54.000 0.091 0.000 0.867 66 D CB -0.049 40.844 40.800 0.155 0.000 0.933 66 D HN 0.040 nan 8.370 nan 0.000 0.520 67 R N 1.709 122.234 120.500 0.041 0.000 2.221 67 R HA 0.251 4.588 4.340 -0.006 0.000 0.327 67 R C -2.574 173.726 176.300 -0.000 0.000 1.033 67 R CA -1.580 54.539 56.100 0.032 0.000 0.887 67 R CB 0.916 31.254 30.300 0.063 0.000 1.057 67 R HN -0.217 nan 8.270 nan 0.000 0.455 68 P HA -0.002 nan 4.420 nan 0.000 0.265 68 P C -1.324 175.966 177.300 -0.016 0.000 1.193 68 P CA 0.395 63.478 63.100 -0.028 0.000 0.765 68 P CB 0.647 32.334 31.700 -0.022 0.000 0.823 69 E N 1.297 121.476 120.200 -0.035 0.000 2.335 69 E HA 0.562 4.909 4.350 -0.006 0.000 0.280 69 E C -0.421 176.146 176.600 -0.054 0.000 0.918 69 E CA -0.729 55.654 56.400 -0.028 0.000 0.765 69 E CB 2.004 31.694 29.700 -0.017 0.000 1.218 69 E HN 0.676 nan 8.360 nan 0.000 0.425 70 G N 0.492 109.267 108.800 -0.040 0.000 2.685 70 G HA2 -0.271 3.685 3.960 -0.006 0.000 0.387 70 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.387 70 G C 0.673 175.549 174.900 -0.040 0.000 1.324 70 G CA -0.131 44.940 45.100 -0.048 0.000 0.878 70 G HN 0.651 nan 8.290 nan 0.000 0.527 71 T N -2.422 112.109 114.554 -0.039 0.000 2.962 71 T HA 0.060 4.407 4.350 -0.006 0.000 0.270 71 T C 1.525 176.205 174.700 -0.033 0.000 1.088 71 T CA 2.002 64.083 62.100 -0.031 0.000 1.127 71 T CB 0.011 68.862 68.868 -0.028 0.000 0.883 71 T HN 0.506 nan 8.240 nan 0.000 0.493 72 E N 1.270 121.444 120.200 -0.043 0.000 2.481 72 E HA 0.176 4.523 4.350 -0.006 0.000 0.195 72 E C 1.672 178.246 176.600 -0.043 0.000 1.047 72 E CA 0.520 56.894 56.400 -0.044 0.000 0.867 72 E CB -0.510 29.157 29.700 -0.054 0.000 0.858 72 E HN 0.748 nan 8.360 nan 0.000 0.513 73 G N 2.223 110.999 108.800 -0.041 0.000 2.249 73 G HA2 -0.313 3.644 3.960 -0.006 0.000 0.273 73 G HA3 -0.313 3.644 3.960 -0.006 0.000 0.273 73 G C 0.056 174.928 174.900 -0.048 0.000 1.036 73 G CA 0.752 45.830 45.100 -0.037 0.000 0.824 73 G HN 0.188 nan 8.290 nan 0.000 0.504 74 K N -0.503 119.858 120.400 -0.064 0.000 2.267 74 K HA 0.815 5.131 4.320 -0.006 0.000 0.246 74 K C 0.229 176.767 176.600 -0.104 0.000 0.954 74 K CA -0.189 56.048 56.287 -0.083 0.000 0.824 74 K CB 2.240 34.684 32.500 -0.095 0.000 1.167 74 K HN 0.439 nan 8.250 nan 0.000 0.431 75 A N 0.308 123.051 122.820 -0.128 0.000 2.313 75 A HA 0.336 4.653 4.320 -0.006 0.000 0.323 75 A C 0.991 178.398 177.584 -0.296 0.000 1.133 75 A CA -0.773 51.157 52.037 -0.180 0.000 0.847 75 A CB 0.451 19.362 19.000 -0.148 0.000 1.308 75 A HN 0.929 nan 8.150 nan 0.000 0.475 76 C N -0.221 118.783 119.300 -0.493 0.000 2.413 76 C HA -0.029 4.427 4.460 -0.006 0.000 0.276 76 C C 3.096 177.608 174.990 -0.798 0.000 1.248 76 C CA 1.437 59.970 59.018 -0.808 0.000 1.742 76 C CB -1.665 25.094 27.740 -1.635 0.000 2.017 76 C HN 0.896 nan 8.230 nan 0.000 0.481 77 A N 0.893 123.218 122.820 -0.824 0.000 1.978 77 A HA -0.203 4.114 4.320 -0.006 0.000 0.220 77 A C 1.697 179.222 177.584 -0.098 0.000 1.170 77 A CA 2.006 53.883 52.037 -0.265 0.000 0.636 77 A CB -0.555 18.428 19.000 -0.029 0.000 0.810 77 A HN 0.589 nan 8.150 nan 0.000 0.448 78 D N -0.970 119.341 120.400 -0.148 0.000 2.309 78 D HA -0.087 4.549 4.640 -0.006 0.000 0.212 78 D C 1.501 177.733 176.300 -0.113 0.000 0.968 78 D CA 1.300 55.241 54.000 -0.100 0.000 0.882 78 D CB -0.157 40.582 40.800 -0.102 0.000 0.918 78 D HN 0.527 nan 8.370 nan 0.000 0.503 79 C N -1.360 117.835 119.300 -0.175 0.000 3.123 79 C HA 0.152 4.608 4.460 -0.006 0.000 0.399 79 C C 1.859 176.661 174.990 -0.313 0.000 1.320 79 C CA -0.345 58.513 59.018 -0.266 0.000 1.949 79 C CB -0.034 27.474 27.740 -0.387 0.000 2.692 79 C HN 0.389 nan 8.230 nan 0.000 0.623 80 H N 0.571 119.645 119.070 0.007 0.000 2.705 80 H HA 0.288 4.840 4.556 -0.006 0.000 0.269 80 H C 1.637 177.123 175.328 0.263 0.000 0.998 80 H CA 1.153 57.303 56.048 0.169 0.000 1.193 80 H CB 0.300 30.245 29.762 0.305 0.000 1.485 80 H HN 0.539 nan 8.280 nan 0.000 0.521 81 G N 1.308 110.275 108.800 0.279 0.000 2.569 81 G HA2 -0.291 3.665 3.960 -0.006 0.000 0.259 81 G HA3 -0.291 3.665 3.960 -0.006 0.000 0.259 81 G C 0.107 175.274 174.900 0.446 0.000 1.263 81 G CA -0.064 45.196 45.100 0.266 0.000 0.928 81 G HN 0.582 nan 8.290 nan 0.000 0.572 82 A N -0.806 122.180 122.820 0.276 0.000 2.524 82 A HA 0.535 4.852 4.320 -0.006 0.000 0.250 82 A C 1.683 179.304 177.584 0.061 0.000 1.078 82 A CA 0.951 53.102 52.037 0.191 0.000 0.761 82 A CB 1.089 20.131 19.000 0.071 0.000 1.012 82 A HN 2.217 nan 8.150 nan 0.000 0.500 83 V N 2.560 122.275 119.914 -0.332 0.000 2.392 83 V HA -0.259 3.857 4.120 -0.006 0.000 0.249 83 V C 1.733 177.599 176.094 -0.380 0.000 1.059 83 V CA 2.968 64.746 62.300 -0.871 0.000 1.051 83 V CB -0.868 29.904 31.823 -1.750 0.000 0.658 83 V HN 0.995 nan 8.190 nan 0.000 0.455 84 D N -0.245 120.019 120.400 -0.227 0.000 2.218 84 D HA -0.138 4.498 4.640 -0.006 0.000 0.204 84 D C 1.606 177.890 176.300 -0.027 0.000 0.976 84 D CA 1.503 55.441 54.000 -0.103 0.000 0.853 84 D CB -0.070 40.676 40.800 -0.089 0.000 0.939 84 D HN 0.553 nan 8.370 nan 0.000 0.481 85 D N -0.870 119.521 120.400 -0.015 0.000 2.566 85 D HA 0.065 4.702 4.640 -0.006 0.000 0.253 85 D C 2.281 178.648 176.300 0.110 0.000 0.992 85 D CA 0.907 54.922 54.000 0.025 0.000 0.940 85 D CB -0.837 39.976 40.800 0.022 0.000 1.095 85 D HN 0.223 nan 8.370 nan 0.000 0.480 86 G N 0.183 109.065 108.800 0.137 0.000 2.443 86 G HA2 -0.127 3.829 3.960 -0.006 0.000 0.219 86 G HA3 -0.127 3.829 3.960 -0.006 0.000 0.219 86 G C 1.226 176.231 174.900 0.176 0.000 1.131 86 G CA 0.441 45.682 45.100 0.235 0.000 0.775 86 G HN 0.092 nan 8.290 nan 0.000 0.547 87 M N -0.330 119.301 119.600 0.051 0.000 2.405 87 M HA 0.314 4.791 4.480 -0.006 0.000 0.292 87 M C -0.262 176.057 176.300 0.031 0.000 1.111 87 M CA -1.303 53.992 55.300 -0.008 0.000 0.979 87 M CB -0.288 32.215 32.600 -0.161 0.000 1.426 87 M HN 0.196 nan 8.290 nan 0.000 0.509 88 Y N 1.751 122.034 120.300 -0.028 0.000 2.729 88 Y HA 0.305 4.852 4.550 -0.005 0.000 0.331 88 Y C 1.409 177.314 175.900 0.008 0.000 1.208 88 Y CA 1.703 59.791 58.100 -0.019 0.000 1.521 88 Y CB 0.201 38.654 38.460 -0.012 0.000 1.233 88 Y HN 0.696 nan 8.280 nan 0.000 0.539 89 G N 4.449 112.901 108.800 -0.579 0.000 2.189 89 G HA2 -0.383 3.574 3.960 -0.006 0.000 0.267 89 G HA3 -0.383 3.574 3.960 -0.006 0.000 0.267 89 G C 0.855 175.670 174.900 -0.142 0.000 0.975 89 G CA 0.624 45.456 45.100 -0.446 0.000 0.644 89 G HN 0.707 nan 8.290 nan 0.000 0.537 90 L N -0.053 121.139 121.223 -0.052 0.000 2.027 90 L HA 0.151 4.488 4.340 -0.006 0.000 0.206 90 L C 2.848 179.802 176.870 0.141 0.000 1.074 90 L CA 2.494 57.386 54.840 0.087 0.000 0.745 90 L CB -0.343 41.754 42.059 0.063 0.000 0.898 90 L HN 0.355 nan 8.230 nan 0.000 0.433 91 R N -0.110 120.407 120.500 0.030 0.000 2.127 91 R HA -0.178 4.159 4.340 -0.006 0.000 0.238 91 R C 2.041 178.374 176.300 0.055 0.000 1.134 91 R CA 1.512 57.634 56.100 0.037 0.000 0.975 91 R CB -0.422 29.867 30.300 -0.019 0.000 0.865 91 R HN 0.386 nan 8.270 nan 0.000 0.447 92 A N -0.072 122.752 122.820 0.008 0.000 2.015 92 A HA -0.040 4.276 4.320 -0.006 0.000 0.219 92 A C 1.836 179.430 177.584 0.016 0.000 1.163 92 A CA 1.406 53.439 52.037 -0.007 0.000 0.646 92 A CB -0.182 18.782 19.000 -0.059 0.000 0.806 92 A HN 0.336 nan 8.150 nan 0.000 0.448 93 V N -5.415 114.522 119.914 0.039 0.000 3.427 93 V HA 0.401 4.518 4.120 -0.006 0.000 0.305 93 V C 0.184 176.227 176.094 -0.084 0.000 1.412 93 V CA -0.660 61.627 62.300 -0.022 0.000 1.086 93 V CB -1.235 30.550 31.823 -0.064 0.000 0.964 93 V HN 0.288 nan 8.190 nan 0.000 0.439 94 Y N 1.373 121.680 120.300 0.012 0.000 2.419 94 Y HA 0.718 5.264 4.550 -0.006 0.000 0.328 94 Y C -2.285 173.641 175.900 0.043 0.000 1.162 94 Y CA -2.501 55.616 58.100 0.029 0.000 1.174 94 Y CB 1.626 40.095 38.460 0.016 0.000 1.228 94 Y HN 0.080 nan 8.280 nan 0.000 0.473 95 P HA 0.218 nan 4.420 nan 0.000 0.275 95 P C -1.451 175.862 177.300 0.023 0.000 1.228 95 P CA -0.511 62.716 63.100 0.212 0.000 0.786 95 P CB 0.589 32.422 31.700 0.221 0.000 0.927 96 K N 0.823 121.165 120.400 -0.095 0.000 2.536 96 K HA 0.377 4.694 4.320 -0.006 0.000 0.269 96 K C -1.259 175.328 176.600 -0.023 0.000 0.965 96 K CA -1.081 55.126 56.287 -0.134 0.000 0.860 96 K CB 0.808 33.083 32.500 -0.374 0.000 1.423 96 K HN 0.180 nan 8.250 nan 0.000 0.438 97 Y N 1.475 121.740 120.300 -0.059 0.000 2.632 97 Y HA 0.158 4.705 4.550 -0.006 0.000 0.329 97 Y C -0.740 175.147 175.900 -0.021 0.000 1.174 97 Y CA 0.359 58.450 58.100 -0.015 0.000 1.469 97 Y CB 0.696 39.149 38.460 -0.012 0.000 1.242 97 Y HN 0.309 nan 8.280 nan 0.000 0.540 98 V N 7.611 127.239 119.914 -0.476 0.000 2.409 98 V HA 0.144 4.261 4.120 -0.006 0.000 0.291 98 V C 0.611 176.473 176.094 -0.386 0.000 1.020 98 V CA -0.813 61.330 62.300 -0.261 0.000 0.848 98 V CB 1.561 33.332 31.823 -0.087 0.000 0.990 98 V HN 0.829 nan 8.190 nan 0.000 0.430 99 E N 2.505 122.638 120.200 -0.111 0.000 2.077 99 E HA -0.167 4.179 4.350 -0.006 0.000 0.193 99 E C 2.250 178.830 176.600 -0.034 0.000 0.989 99 E CA 1.649 58.048 56.400 -0.001 0.000 0.800 99 E CB -0.172 29.581 29.700 0.089 0.000 0.746 99 E HN 0.862 nan 8.360 nan 0.000 0.452 100 S N 0.603 116.286 115.700 -0.030 0.000 2.440 100 S HA -0.037 4.429 4.470 -0.006 0.000 0.238 100 S C 1.948 176.525 174.600 -0.039 0.000 1.010 100 S CA 1.125 59.314 58.200 -0.018 0.000 0.972 100 S CB 0.000 63.199 63.200 -0.003 0.000 0.774 100 S HN 0.268 nan 8.310 nan 0.000 0.501 101 A N 0.418 123.183 122.820 -0.092 0.000 2.229 101 A HA 0.634 4.950 4.320 -0.006 0.000 0.211 101 A C 1.753 179.264 177.584 -0.122 0.000 1.193 101 A CA 0.479 52.460 52.037 -0.093 0.000 0.879 101 A CB -0.709 18.236 19.000 -0.092 0.000 0.911 101 A HN 1.476 nan 8.150 nan 0.000 0.492 102 G N 0.347 109.028 108.800 -0.199 0.000 2.203 102 G HA2 -0.298 3.658 3.960 -0.006 0.000 0.263 102 G HA3 -0.298 3.658 3.960 -0.006 0.000 0.263 102 G C 0.061 174.878 174.900 -0.137 0.000 1.012 102 G CA 1.162 46.196 45.100 -0.110 0.000 0.749 102 G HN 1.206 nan 8.290 nan 0.000 0.512 103 K N -2.626 117.515 120.400 -0.431 0.000 2.615 103 K HA 0.665 4.982 4.320 -0.006 0.000 0.291 103 K C -0.569 175.862 176.600 -0.282 0.000 1.017 103 K CA -1.190 54.980 56.287 -0.195 0.000 0.882 103 K CB 1.162 33.654 32.500 -0.013 0.000 1.522 103 K HN 0.216 nan 8.250 nan 0.000 0.412 104 V N 1.954 121.872 119.914 0.006 0.000 2.655 104 V HA 0.211 4.327 4.120 -0.006 0.000 0.300 104 V C 0.139 176.275 176.094 0.071 0.000 1.044 104 V CA 0.082 62.420 62.300 0.064 0.000 1.095 104 V CB 0.447 32.366 31.823 0.161 0.000 0.952 104 V HN 0.568 nan 8.190 nan 0.000 0.485 105 R N 2.139 122.703 120.500 0.107 0.000 2.807 105 R HA 0.571 4.907 4.340 -0.006 0.000 0.276 105 R C -0.183 176.283 176.300 0.276 0.000 0.979 105 R CA -0.566 55.636 56.100 0.171 0.000 0.928 105 R CB 2.270 32.663 30.300 0.156 0.000 1.191 105 R HN 0.829 nan 8.270 nan 0.000 0.471 106 T N -2.717 111.966 114.554 0.215 0.000 2.912 106 T HA 0.200 4.547 4.350 -0.006 0.000 0.280 106 T C 1.469 176.153 174.700 -0.027 0.000 0.989 106 T CA -0.806 61.391 62.100 0.162 0.000 0.995 106 T CB 1.084 70.023 68.868 0.118 0.000 1.077 106 T HN 0.149 nan 8.240 nan 0.000 0.531 107 V N 1.278 121.080 119.914 -0.185 0.000 2.343 107 V HA -0.118 3.998 4.120 -0.006 0.000 0.247 107 V C 2.731 178.666 176.094 -0.266 0.000 1.051 107 V CA 2.057 64.128 62.300 -0.382 0.000 1.036 107 V CB -1.123 30.505 31.823 -0.324 0.000 0.654 107 V HN 0.898 nan 8.190 nan 0.000 0.451 108 E N 0.073 120.098 120.200 -0.291 0.000 2.070 108 E HA -0.276 4.070 4.350 -0.006 0.000 0.197 108 E C 2.278 178.726 176.600 -0.253 0.000 1.004 108 E CA 1.601 57.759 56.400 -0.403 0.000 0.805 108 E CB -0.329 28.765 29.700 -1.010 0.000 0.744 108 E HN 0.651 nan 8.360 nan 0.000 0.451 109 Q N -0.700 119.027 119.800 -0.122 0.000 2.124 109 Q HA -0.130 4.207 4.340 -0.006 0.000 0.202 109 Q C 1.978 177.963 176.000 -0.024 0.000 0.977 109 Q CA 1.144 56.956 55.803 0.016 0.000 0.850 109 Q CB -0.050 28.755 28.738 0.112 0.000 0.901 109 Q HN 0.285 nan 8.270 nan 0.000 0.429 110 M N -0.110 119.449 119.600 -0.068 0.000 2.132 110 M HA -0.090 4.387 4.480 -0.006 0.000 0.263 110 M C 2.141 178.390 176.300 -0.085 0.000 1.065 110 M CA 1.324 56.581 55.300 -0.072 0.000 1.122 110 M CB -0.692 31.825 32.600 -0.138 0.000 1.365 110 M HN 0.239 nan 8.290 nan 0.000 0.411 111 I N 0.468 120.972 120.570 -0.110 0.000 2.179 111 I HA -0.317 3.849 4.170 -0.006 0.000 0.242 111 I C 2.061 178.083 176.117 -0.159 0.000 1.088 111 I CA 1.112 62.347 61.300 -0.108 0.000 1.357 111 I CB -0.638 37.339 38.000 -0.039 0.000 1.051 111 I HN 0.296 nan 8.210 nan 0.000 0.409 112 N N 1.002 119.626 118.700 -0.127 0.000 2.244 112 N HA -0.087 4.650 4.740 -0.006 0.000 0.183 112 N C 1.844 177.290 175.510 -0.107 0.000 1.016 112 N CA 1.430 54.399 53.050 -0.134 0.000 0.866 112 N CB -0.290 38.166 38.487 -0.053 0.000 0.980 112 N HN 0.354 nan 8.380 nan 0.000 0.430 113 A N 0.164 122.943 122.820 -0.068 0.000 1.902 113 A HA -0.131 4.186 4.320 -0.006 0.000 0.217 113 A C 2.616 180.160 177.584 -0.065 0.000 1.181 113 A CA 1.161 53.169 52.037 -0.049 0.000 0.623 113 A CB -0.994 17.994 19.000 -0.021 0.000 0.818 113 A HN 0.417 nan 8.150 nan 0.000 0.443 114 C N -0.999 118.255 119.300 -0.077 0.000 2.425 114 C HA -0.053 4.404 4.460 -0.006 0.000 0.277 114 C C 2.906 177.815 174.990 -0.136 0.000 1.280 114 C CA 1.042 60.010 59.018 -0.083 0.000 1.744 114 C CB -1.276 26.428 27.740 -0.059 0.000 1.989 114 C HN 0.593 nan 8.230 nan 0.000 0.491 115 R N 0.527 120.906 120.500 -0.203 0.000 2.075 115 R HA -0.112 4.225 4.340 -0.006 0.000 0.232 115 R C 2.296 178.488 176.300 -0.181 0.000 1.126 115 R CA 2.083 58.026 56.100 -0.263 0.000 0.963 115 R CB -0.691 29.348 30.300 -0.435 0.000 0.858 115 R HN 0.749 nan 8.270 nan 0.000 0.435 116 T N -2.151 112.321 114.554 -0.137 0.000 2.976 116 T HA -0.035 4.312 4.350 -0.006 0.000 0.257 116 T C 1.974 176.632 174.700 -0.071 0.000 1.051 116 T CA 1.048 63.092 62.100 -0.094 0.000 1.141 116 T CB 0.002 68.829 68.868 -0.068 0.000 0.881 116 T HN 0.230 nan 8.240 nan 0.000 0.461 117 S N 0.151 115.812 115.700 -0.065 0.000 2.524 117 S HA 0.322 4.789 4.470 -0.006 0.000 0.215 117 S C 1.873 176.441 174.600 -0.052 0.000 0.986 117 S CA -0.586 57.584 58.200 -0.049 0.000 0.911 117 S CB -0.026 63.153 63.200 -0.035 0.000 0.805 117 S HN 0.496 nan 8.310 nan 0.000 0.501 118 R N -0.670 119.790 120.500 -0.068 0.000 2.435 118 R HA 0.471 4.808 4.340 -0.006 0.000 0.221 118 R C 1.607 177.856 176.300 -0.084 0.000 0.885 118 R CA 0.305 56.362 56.100 -0.070 0.000 1.018 118 R CB 0.075 30.334 30.300 -0.069 0.000 1.259 118 R HN 0.356 nan 8.270 nan 0.000 0.597 119 M N -0.562 118.978 119.600 -0.101 0.000 2.461 119 M HA 0.249 4.726 4.480 -0.006 0.000 0.255 119 M C 0.677 176.924 176.300 -0.089 0.000 1.137 119 M CA 0.470 55.706 55.300 -0.107 0.000 1.086 119 M CB 1.180 33.693 32.600 -0.146 0.000 1.356 119 M HN 0.316 nan 8.290 nan 0.000 0.487 120 G N 1.999 110.750 108.800 -0.082 0.000 2.305 120 G HA2 -0.165 3.791 3.960 -0.006 0.000 0.287 120 G HA3 -0.165 3.791 3.960 -0.006 0.000 0.287 120 G C -0.078 174.780 174.900 -0.071 0.000 1.036 120 G CA 0.311 45.371 45.100 -0.066 0.000 0.887 120 G HN 0.654 nan 8.290 nan 0.000 0.505 121 A N -0.455 122.304 122.820 -0.102 0.000 2.354 121 A HA 0.973 5.290 4.320 -0.006 0.000 0.321 121 A C -2.244 175.266 177.584 -0.123 0.000 1.125 121 A CA -1.693 50.277 52.037 -0.112 0.000 0.799 121 A CB 1.499 20.404 19.000 -0.159 0.000 1.293 121 A HN 0.140 nan 8.150 nan 0.000 0.452 122 P HA 0.207 nan 4.420 nan 0.000 0.271 122 P C -0.395 176.822 177.300 -0.138 0.000 1.218 122 P CA -0.141 62.917 63.100 -0.070 0.000 0.780 122 P CB 0.417 32.114 31.700 -0.004 0.000 0.901 123 E N 1.063 121.214 120.200 -0.081 0.000 2.415 123 E HA -0.008 4.339 4.350 -0.006 0.000 0.262 123 E C -0.436 176.191 176.600 0.045 0.000 1.038 123 E CA 0.136 56.492 56.400 -0.074 0.000 0.921 123 E CB 0.331 30.036 29.700 0.008 0.000 0.950 123 E HN 0.370 nan 8.360 nan 0.000 0.438 124 W N 2.039 123.341 121.300 0.003 0.000 2.365 124 W HA 0.119 4.775 4.660 -0.006 0.000 0.316 124 W C -0.194 176.339 176.519 0.022 0.000 1.164 124 W CA -0.941 56.406 57.345 0.002 0.000 1.204 124 W CB 0.313 29.761 29.460 -0.020 0.000 1.213 124 W HN 0.390 nan 8.180 nan 0.000 0.539 125 D N 2.060 122.616 120.400 0.260 0.000 2.520 125 D HA -0.169 4.468 4.640 -0.006 0.000 0.243 125 D C 1.076 177.498 176.300 0.203 0.000 1.160 125 D CA 0.513 54.627 54.000 0.190 0.000 0.877 125 D CB 0.255 41.130 40.800 0.125 0.000 1.150 125 D HN 0.369 nan 8.370 nan 0.000 0.494 126 Y N 2.593 122.944 120.300 0.085 0.000 2.096 126 Y HA -0.289 4.259 4.550 -0.004 0.000 0.278 126 Y C 1.974 177.886 175.900 0.021 0.000 1.192 126 Y CA 1.839 59.970 58.100 0.051 0.000 1.143 126 Y CB 0.050 38.533 38.460 0.038 0.000 0.963 126 Y HN 0.575 nan 8.280 nan 0.000 0.505 127 I N -1.997 118.717 120.570 0.241 0.000 3.976 127 I HA 0.443 4.609 4.170 -0.006 0.000 0.337 127 I C 1.086 177.224 176.117 0.036 0.000 1.359 127 I CA -0.037 61.340 61.300 0.129 0.000 1.098 127 I CB -0.461 37.638 38.000 0.165 0.000 1.027 127 I HN 0.044 nan 8.210 nan 0.000 0.394 128 G N 2.315 111.131 108.800 0.027 0.000 2.684 128 G HA2 0.249 4.206 3.960 -0.006 0.000 0.255 128 G HA3 0.249 4.206 3.960 -0.006 0.000 0.255 128 G C -1.777 173.051 174.900 -0.120 0.000 1.219 128 G CA -0.666 44.413 45.100 -0.035 0.000 0.901 128 G HN 0.111 nan 8.290 nan 0.000 0.548 129 P HA -0.023 nan 4.420 nan 0.000 0.219 129 P C 1.138 178.255 177.300 -0.305 0.000 1.150 129 P CA 0.980 63.948 63.100 -0.220 0.000 0.814 129 P CB 0.283 31.877 31.700 -0.178 0.000 0.787 130 D N -0.887 119.241 120.400 -0.455 0.000 2.097 130 D HA -0.125 4.512 4.640 -0.006 0.000 0.197 130 D C 1.845 177.589 176.300 -0.927 0.000 0.984 130 D CA 1.194 54.669 54.000 -0.875 0.000 0.826 130 D CB -0.385 39.500 40.800 -1.525 0.000 0.973 130 D HN 0.048 nan 8.370 nan 0.000 0.460 131 M N 1.152 120.411 119.600 -0.569 0.000 2.080 131 M HA -0.126 4.350 4.480 -0.006 0.000 0.260 131 M C 2.078 178.285 176.300 -0.154 0.000 1.068 131 M CA 1.624 56.831 55.300 -0.154 0.000 1.109 131 M CB -0.747 31.850 32.600 -0.004 0.000 1.342 131 M HN -0.164 nan 8.290 nan 0.000 0.405 132 T N 0.408 114.857 114.554 -0.176 0.000 2.821 132 T HA -0.006 4.341 4.350 -0.006 0.000 0.267 132 T C 1.824 176.455 174.700 -0.115 0.000 1.046 132 T CA 1.411 63.431 62.100 -0.133 0.000 1.139 132 T CB -0.684 68.099 68.868 -0.141 0.000 0.871 132 T HN 0.538 nan 8.240 nan 0.000 0.454 133 A N 1.268 124.001 122.820 -0.144 0.000 1.933 133 A HA -0.052 4.265 4.320 -0.006 0.000 0.218 133 A C 2.217 179.780 177.584 -0.035 0.000 1.175 133 A CA 1.668 53.668 52.037 -0.062 0.000 0.628 133 A CB -0.575 18.393 19.000 -0.053 0.000 0.814 133 A HN 0.389 nan 8.150 nan 0.000 0.444 134 M N -0.368 119.197 119.600 -0.059 0.000 2.156 134 M HA -0.003 4.474 4.480 -0.006 0.000 0.264 134 M C 1.872 178.193 176.300 0.035 0.000 1.067 134 M CA 1.429 56.762 55.300 0.054 0.000 1.131 134 M CB -0.544 32.180 32.600 0.207 0.000 1.368 134 M HN 0.101 nan 8.290 nan 0.000 0.416 135 V N 0.487 120.396 119.914 -0.010 0.000 2.343 135 V HA -0.234 3.883 4.120 -0.006 0.000 0.247 135 V C 2.566 178.639 176.094 -0.034 0.000 1.051 135 V CA 1.729 64.005 62.300 -0.039 0.000 1.036 135 V CB -1.709 30.071 31.823 -0.071 0.000 0.654 135 V HN 0.601 nan 8.190 nan 0.000 0.451 136 A N -0.009 122.796 122.820 -0.026 0.000 1.908 136 A HA -0.215 4.102 4.320 -0.006 0.000 0.218 136 A C 2.171 179.738 177.584 -0.029 0.000 1.181 136 A CA 2.149 54.176 52.037 -0.017 0.000 0.627 136 A CB -0.621 18.383 19.000 0.006 0.000 0.818 136 A HN 0.447 nan 8.150 nan 0.000 0.445 137 L N 0.092 121.297 121.223 -0.029 0.000 1.989 137 L HA -0.154 4.182 4.340 -0.006 0.000 0.211 137 L C 2.248 179.054 176.870 -0.108 0.000 1.071 137 L CA 1.992 56.793 54.840 -0.065 0.000 0.749 137 L CB -0.646 41.380 42.059 -0.056 0.000 0.890 137 L HN 0.439 nan 8.230 nan 0.000 0.431 138 I N -0.363 120.148 120.570 -0.098 0.000 2.226 138 I HA -0.309 3.857 4.170 -0.006 0.000 0.245 138 I C 2.596 178.656 176.117 -0.094 0.000 1.100 138 I CA 1.236 62.464 61.300 -0.121 0.000 1.374 138 I CB -0.642 37.301 38.000 -0.096 0.000 1.057 138 I HN 0.395 nan 8.210 nan 0.000 0.413 139 A N 0.688 123.468 122.820 -0.067 0.000 1.883 139 A HA -0.267 4.050 4.320 -0.006 0.000 0.217 139 A C 2.515 180.063 177.584 -0.060 0.000 1.186 139 A CA 2.374 54.380 52.037 -0.051 0.000 0.624 139 A CB -1.013 17.971 19.000 -0.027 0.000 0.822 139 A HN 0.532 nan 8.150 nan 0.000 0.444 140 S N 0.222 115.882 115.700 -0.066 0.000 2.400 140 S HA -0.155 4.312 4.470 -0.006 0.000 0.232 140 S C 1.712 176.269 174.600 -0.071 0.000 1.025 140 S CA 1.713 59.871 58.200 -0.070 0.000 0.993 140 S CB -1.302 61.853 63.200 -0.075 0.000 0.808 140 S HN 1.190 nan 8.310 nan 0.000 0.478 141 V N -1.143 118.725 119.914 -0.077 0.000 3.461 141 V HA 0.303 4.419 4.120 -0.006 0.000 0.267 141 V C 1.379 177.471 176.094 -0.004 0.000 1.186 141 V CA 1.126 63.399 62.300 -0.045 0.000 1.154 141 V CB -0.500 31.279 31.823 -0.073 0.000 0.802 141 V HN 0.450 nan 8.190 nan 0.000 0.474 142 S N -0.456 115.207 115.700 -0.062 0.000 2.578 142 S HA 0.375 4.841 4.470 -0.006 0.000 0.231 142 S C 0.669 175.218 174.600 -0.085 0.000 0.994 142 S CA -0.567 57.563 58.200 -0.117 0.000 0.956 142 S CB -0.032 63.071 63.200 -0.161 0.000 0.870 142 S HN 0.580 nan 8.310 nan 0.000 0.494 143 R N 1.001 121.465 120.500 -0.060 0.000 2.585 143 R HA 0.300 4.637 4.340 -0.006 0.000 0.275 143 R C 1.384 177.649 176.300 -0.057 0.000 1.018 143 R CA 1.084 57.146 56.100 -0.063 0.000 1.072 143 R CB 0.007 30.265 30.300 -0.071 0.000 0.953 143 R HN 0.385 nan 8.270 nan 0.000 0.419 144 G N 2.137 110.898 108.800 -0.064 0.000 2.195 144 G HA2 -0.286 3.670 3.960 -0.006 0.000 0.246 144 G HA3 -0.286 3.670 3.960 -0.006 0.000 0.246 144 G C 0.176 175.048 174.900 -0.048 0.000 0.984 144 G CA -0.211 44.855 45.100 -0.057 0.000 0.633 144 G HN 0.476 nan 8.290 nan 0.000 0.525 145 M N 2.505 122.068 119.600 -0.062 0.000 2.249 145 M HA 0.370 4.847 4.480 -0.006 0.000 0.351 145 M C -2.124 174.141 176.300 -0.059 0.000 1.180 145 M CA -1.810 53.445 55.300 -0.074 0.000 1.127 145 M CB 1.045 33.560 32.600 -0.142 0.000 1.546 145 M HN -0.050 nan 8.290 nan 0.000 0.461 146 P HA 0.101 nan 4.420 nan 0.000 0.271 146 P C -0.549 176.732 177.300 -0.031 0.000 1.226 146 P CA -0.223 62.857 63.100 -0.033 0.000 0.765 146 P CB 0.274 31.959 31.700 -0.025 0.000 0.835 147 V N 3.752 123.655 119.914 -0.018 0.000 2.599 147 V HA 0.023 4.140 4.120 -0.006 0.000 0.300 147 V C 0.984 177.074 176.094 -0.007 0.000 1.034 147 V CA 1.056 63.352 62.300 -0.007 0.000 1.115 147 V CB -0.222 31.606 31.823 0.009 0.000 0.934 147 V HN 0.614 nan 8.190 nan 0.000 0.485 148 S N 2.625 118.319 115.700 -0.010 0.000 2.539 148 S HA 0.181 4.647 4.470 -0.006 0.000 0.185 148 S C -0.406 174.180 174.600 -0.022 0.000 1.181 148 S CA -0.484 57.705 58.200 -0.018 0.000 1.216 148 S CB 0.919 64.103 63.200 -0.028 0.000 1.476 148 S HN 0.821 nan 8.310 nan 0.000 0.395 149 V N 0.606 120.515 119.914 -0.009 0.000 2.470 149 V HA 0.823 4.940 4.120 -0.006 0.000 0.276 149 V C 0.520 176.586 176.094 -0.047 0.000 1.040 149 V CA -0.754 61.537 62.300 -0.014 0.000 1.008 149 V CB 0.098 31.939 31.823 0.029 0.000 0.990 149 V HN 0.593 nan 8.190 nan 0.000 0.477 150 A N 5.228 128.008 122.820 -0.067 0.000 2.511 150 A HA 0.535 4.852 4.320 -0.006 0.000 0.242 150 A C 0.778 178.276 177.584 -0.144 0.000 1.069 150 A CA 0.291 52.265 52.037 -0.105 0.000 0.763 150 A CB -0.074 18.874 19.000 -0.086 0.000 1.001 150 A HN 1.784 nan 8.150 nan 0.000 0.498 151 I N -1.366 119.032 120.570 -0.288 0.000 4.154 151 I HA 0.279 4.445 4.170 -0.006 0.000 0.334 151 I C -0.154 175.691 176.117 -0.454 0.000 1.371 151 I CA -0.360 60.611 61.300 -0.548 0.000 1.110 151 I CB 0.131 37.381 38.000 -1.251 0.000 1.085 151 I HN 0.541 nan 8.210 nan 0.000 0.398 152 D N 1.070 121.304 120.400 -0.277 0.000 2.627 152 D HA 0.635 5.272 4.640 -0.006 0.000 0.259 152 D C 0.841 177.064 176.300 -0.128 0.000 1.164 152 D CA 0.191 54.074 54.000 -0.195 0.000 1.087 152 D CB 0.175 40.867 40.800 -0.181 0.000 1.217 152 D HN 0.171 nan 8.370 nan 0.000 0.630 153 G N 0.093 108.824 108.800 -0.115 0.000 2.564 153 G HA2 -0.217 3.740 3.960 -0.006 0.000 0.273 153 G HA3 -0.217 3.740 3.960 -0.006 0.000 0.273 153 G C -1.461 173.346 174.900 -0.156 0.000 1.242 153 G CA 0.393 45.417 45.100 -0.125 0.000 0.951 153 G HN 0.626 nan 8.290 nan 0.000 0.564 154 P HA 0.041 nan 4.420 nan 0.000 0.223 154 P C 1.583 178.751 177.300 -0.220 0.000 1.144 154 P CA 2.505 65.332 63.100 -0.455 0.000 0.783 154 P CB -0.312 30.707 31.700 -1.135 0.000 0.771 155 A N -0.208 122.577 122.820 -0.058 0.000 2.169 155 A HA -0.099 4.218 4.320 -0.006 0.000 0.212 155 A C 2.415 180.066 177.584 0.111 0.000 1.153 155 A CA 0.775 52.867 52.037 0.092 0.000 0.756 155 A CB -0.964 18.095 19.000 0.098 0.000 0.813 155 A HN 0.197 nan 8.150 nan 0.000 0.471 156 Q N 0.979 120.806 119.800 0.044 0.000 2.077 156 Q HA -0.228 4.108 4.340 -0.006 0.000 0.206 156 Q C 2.099 178.216 176.000 0.195 0.000 0.989 156 Q CA 2.753 58.608 55.803 0.087 0.000 0.853 156 Q CB -0.267 28.474 28.738 0.004 0.000 0.907 156 Q HN 0.709 nan 8.270 nan 0.000 0.418 157 S N -1.394 114.380 115.700 0.125 0.000 2.436 157 S HA -0.062 4.405 4.470 -0.006 0.000 0.228 157 S C 1.863 176.534 174.600 0.119 0.000 1.014 157 S CA 1.109 59.376 58.200 0.112 0.000 0.950 157 S CB -0.385 62.855 63.200 0.066 0.000 0.784 157 S HN 0.416 nan 8.310 nan 0.000 0.504 158 T N 0.650 115.293 114.554 0.148 0.000 2.777 158 T HA -0.062 4.284 4.350 -0.006 0.000 0.266 158 T C 1.131 175.934 174.700 0.173 0.000 1.040 158 T CA 1.259 63.446 62.100 0.145 0.000 1.141 158 T CB -0.502 68.468 68.868 0.170 0.000 0.868 158 T HN 0.704 nan 8.240 nan 0.000 0.444 159 W N 2.207 123.538 121.300 0.052 0.000 2.358 159 W HA -0.103 4.555 4.660 -0.004 0.000 0.303 159 W C 2.048 178.584 176.519 0.029 0.000 1.208 159 W CA 1.160 58.546 57.345 0.068 0.000 1.274 159 W CB -0.129 29.356 29.460 0.040 0.000 1.138 159 W HN 0.307 nan 8.180 nan 0.000 0.515 160 E N -0.046 120.247 120.200 0.154 0.000 2.150 160 E HA -0.263 4.084 4.350 -0.006 0.000 0.193 160 E C 2.066 178.565 176.600 -0.170 0.000 0.985 160 E CA 1.394 57.759 56.400 -0.057 0.000 0.814 160 E CB -0.305 29.455 29.700 0.101 0.000 0.752 160 E HN 0.290 nan 8.360 nan 0.000 0.466 161 K N 0.566 120.914 120.400 -0.087 0.000 2.057 161 K HA -0.102 4.215 4.320 -0.006 0.000 0.206 161 K C 2.182 178.691 176.600 -0.150 0.000 1.050 161 K CA 1.363 57.593 56.287 -0.094 0.000 0.935 161 K CB -0.193 32.279 32.500 -0.047 0.000 0.715 161 K HN 0.135 nan 8.250 nan 0.000 0.439 162 G N 1.114 109.814 108.800 -0.168 0.000 2.422 162 G HA2 -0.265 3.691 3.960 -0.006 0.000 0.218 162 G HA3 -0.265 3.691 3.960 -0.006 0.000 0.218 162 G C 1.568 176.195 174.900 -0.455 0.000 1.146 162 G CA 0.607 45.603 45.100 -0.172 0.000 0.769 162 G HN 0.307 nan 8.290 nan 0.000 0.547 163 R N 0.334 120.280 120.500 -0.923 0.000 2.081 163 R HA -0.067 4.270 4.340 -0.006 0.000 0.235 163 R C 2.394 178.421 176.300 -0.456 0.000 1.131 163 R CA 1.658 56.945 56.100 -1.355 0.000 0.960 163 R CB -0.352 29.152 30.300 -1.327 0.000 0.856 163 R HN 0.481 nan 8.270 nan 0.000 0.436 164 E N 0.339 120.372 120.200 -0.278 0.000 2.058 164 E HA -0.220 4.127 4.350 -0.006 0.000 0.194 164 E C 2.030 178.617 176.600 -0.022 0.000 0.997 164 E CA 1.682 58.024 56.400 -0.098 0.000 0.801 164 E CB -0.104 29.542 29.700 -0.090 0.000 0.746 164 E HN 0.396 nan 8.360 nan 0.000 0.450 165 I N 0.042 120.602 120.570 -0.016 0.000 2.179 165 I HA -0.295 3.872 4.170 -0.006 0.000 0.242 165 I C 2.348 178.525 176.117 0.101 0.000 1.088 165 I CA 1.175 62.548 61.300 0.122 0.000 1.357 165 I CB -0.400 37.666 38.000 0.110 0.000 1.051 165 I HN 0.217 nan 8.210 nan 0.000 0.409 166 Y N 0.460 120.671 120.300 -0.148 0.000 2.193 166 Y HA -0.298 4.249 4.550 -0.004 0.000 0.285 166 Y C 1.710 177.404 175.900 -0.343 0.000 1.166 166 Y CA 1.821 59.767 58.100 -0.257 0.000 1.181 166 Y CB -0.149 38.098 38.460 -0.354 0.000 0.976 166 Y HN 0.159 nan 8.280 nan 0.000 0.520 167 Y N -1.365 118.947 120.300 0.021 0.000 2.485 167 Y HA 0.200 4.746 4.550 -0.006 0.000 0.260 167 Y C 0.512 176.342 175.900 -0.117 0.000 1.173 167 Y CA -0.241 57.843 58.100 -0.027 0.000 1.252 167 Y CB 0.203 38.659 38.460 -0.007 0.000 1.123 167 Y HN -0.271 nan 8.280 nan 0.000 0.524 168 T N 2.384 116.885 114.554 -0.088 0.000 2.749 168 T HA 0.259 4.605 4.350 -0.006 0.000 0.295 168 T C 0.266 174.658 174.700 -0.514 0.000 0.936 168 T CA -0.653 61.254 62.100 -0.322 0.000 1.060 168 T CB 0.413 68.998 68.868 -0.471 0.000 0.904 168 T HN 0.126 nan 8.240 nan 0.000 0.500 169 R N 2.637 122.912 120.500 -0.375 0.000 2.442 169 R HA 0.304 4.640 4.340 -0.006 0.000 0.291 169 R C -0.730 175.308 176.300 -0.437 0.000 1.069 169 R CA 0.106 56.035 56.100 -0.285 0.000 1.022 169 R CB 0.403 30.617 30.300 -0.144 0.000 0.976 169 R HN 0.625 nan 8.270 nan 0.000 0.443 170 Y N 0.343 120.617 120.300 -0.043 0.000 2.598 170 Y HA 0.498 5.043 4.550 -0.009 0.000 0.340 170 Y C 1.003 176.869 175.900 -0.057 0.000 1.038 170 Y CA -0.114 57.952 58.100 -0.056 0.000 1.100 170 Y CB 2.226 40.641 38.460 -0.076 0.000 1.281 170 Y HN 0.865 nan 8.280 nan 0.000 0.488 171 G N 0.979 109.860 108.800 0.135 0.000 2.796 171 G HA2 -0.294 3.663 3.960 -0.006 0.000 0.226 171 G HA3 -0.294 3.663 3.960 -0.006 0.000 0.226 171 G C 0.224 175.136 174.900 0.020 0.000 1.381 171 G CA 0.275 45.403 45.100 0.047 0.000 0.867 171 G HN 0.746 nan 8.290 nan 0.000 0.552 172 Q N -0.953 118.850 119.800 0.005 0.000 2.311 172 Q HA 0.209 4.545 4.340 -0.006 0.000 0.203 172 Q C 2.612 178.610 176.000 -0.004 0.000 0.954 172 Q CA 1.074 56.876 55.803 -0.002 0.000 0.885 172 Q CB -0.137 28.598 28.738 -0.006 0.000 0.963 172 Q HN 0.599 nan 8.270 nan 0.000 0.471 173 L N 0.112 121.334 121.223 -0.002 0.000 2.376 173 L HA -0.034 4.302 4.340 -0.006 0.000 0.219 173 L C 0.247 177.113 176.870 -0.007 0.000 1.133 173 L CA 0.338 55.174 54.840 -0.006 0.000 0.816 173 L CB -0.048 42.007 42.059 -0.008 0.000 0.933 173 L HN 0.266 nan 8.230 nan 0.000 0.449 174 D N 0.649 121.048 120.400 -0.003 0.000 2.760 174 D HA -0.183 4.454 4.640 -0.006 0.000 0.244 174 D C -0.776 175.511 176.300 -0.022 0.000 1.123 174 D CA 0.562 54.553 54.000 -0.015 0.000 0.719 174 D CB -1.008 39.780 40.800 -0.019 0.000 1.045 174 D HN 0.115 nan 8.370 nan 0.000 0.426 175 L N 0.672 121.887 121.223 -0.013 0.000 2.386 175 L HA 0.559 4.896 4.340 -0.006 0.000 0.271 175 L C 0.793 177.645 176.870 -0.032 0.000 0.993 175 L CA -0.729 54.098 54.840 -0.022 0.000 0.819 175 L CB 1.963 44.011 42.059 -0.019 0.000 1.294 175 L HN 0.228 nan 8.230 nan 0.000 0.414 176 S N -0.030 115.630 115.700 -0.066 0.000 2.730 176 S HA 0.246 4.713 4.470 -0.006 0.000 0.284 176 S C 1.083 175.563 174.600 -0.200 0.000 1.153 176 S CA -0.760 57.368 58.200 -0.121 0.000 0.995 176 S CB 1.422 64.545 63.200 -0.128 0.000 1.058 176 S HN 0.713 nan 8.310 nan 0.000 0.552 177 C N 0.537 119.584 119.300 -0.422 0.000 2.425 177 C HA 0.063 4.520 4.460 -0.006 0.000 0.277 177 C C 3.084 177.780 174.990 -0.491 0.000 1.280 177 C CA 0.987 59.617 59.018 -0.647 0.000 1.744 177 C CB -2.108 24.672 27.740 -1.599 0.000 1.989 177 C HN 0.956 nan 8.230 nan 0.000 0.491 178 A N 0.424 122.969 122.820 -0.458 0.000 2.067 178 A HA -0.045 4.271 4.320 -0.006 0.000 0.217 178 A C 2.208 179.829 177.584 0.062 0.000 1.156 178 A CA 1.600 53.626 52.037 -0.018 0.000 0.683 178 A CB -0.577 18.467 19.000 0.073 0.000 0.808 178 A HN 0.523 nan 8.150 nan 0.000 0.455 179 S N -0.755 114.945 115.700 -0.000 0.000 2.365 179 S HA -0.231 4.235 4.470 -0.006 0.000 0.225 179 S C 1.875 176.524 174.600 0.081 0.000 1.039 179 S CA 1.778 60.005 58.200 0.046 0.000 1.033 179 S CB -0.513 62.695 63.200 0.013 0.000 0.887 179 S HN 0.761 nan 8.310 nan 0.000 0.447 180 C N -0.309 118.972 119.300 -0.030 0.000 2.520 180 C HA 0.192 4.649 4.460 -0.006 0.000 0.291 180 C C 2.425 177.342 174.990 -0.123 0.000 1.364 180 C CA -0.137 58.813 59.018 -0.114 0.000 1.781 180 C CB -1.098 26.444 27.740 -0.330 0.000 2.171 180 C HN 0.611 nan 8.230 nan 0.000 0.516 181 H N 0.328 119.439 119.070 0.069 0.000 2.482 181 H HA 0.006 4.559 4.556 -0.006 0.000 0.286 181 H C 2.076 177.541 175.328 0.228 0.000 1.017 181 H CA 1.308 57.418 56.048 0.104 0.000 1.322 181 H CB 0.064 29.882 29.762 0.093 0.000 1.426 181 H HN 0.646 nan 8.280 nan 0.000 0.546 182 E N 0.708 121.140 120.200 0.387 0.000 2.110 182 E HA -0.045 4.302 4.350 -0.006 0.000 0.193 182 E C 1.768 178.562 176.600 0.323 0.000 0.950 182 E CA 0.003 56.706 56.400 0.505 0.000 0.840 182 E CB 0.432 30.473 29.700 0.569 0.000 0.809 182 E HN 0.306 nan 8.360 nan 0.000 0.465 183 Q N -0.920 118.923 119.800 0.071 0.000 2.172 183 Q HA -0.084 4.252 4.340 -0.006 0.000 0.200 183 Q C 0.344 175.910 176.000 -0.724 0.000 0.964 183 Q CA 1.045 56.658 55.803 -0.317 0.000 0.855 183 Q CB 0.300 28.779 28.738 -0.432 0.000 0.918 183 Q HN 0.397 nan 8.270 nan 0.000 0.444 184 Y N -0.656 119.531 120.300 -0.188 0.000 2.721 184 Y HA 0.156 4.703 4.550 -0.006 0.000 0.251 184 Y C -0.288 175.505 175.900 -0.179 0.000 1.136 184 Y CA -1.305 56.537 58.100 -0.430 0.000 1.142 184 Y CB 0.366 38.557 38.460 -0.449 0.000 1.212 184 Y HN 0.018 nan 8.280 nan 0.000 0.565 185 F N -0.911 119.049 119.950 0.018 0.000 2.553 185 F HA 0.283 4.806 4.527 -0.006 0.000 0.356 185 F C 0.960 176.906 175.800 0.244 0.000 1.142 185 F CA -0.481 57.515 58.000 -0.006 0.000 1.322 185 F CB 0.533 39.433 39.000 -0.167 0.000 1.126 185 F HN 0.120 nan 8.300 nan 0.000 0.599 186 D N -0.121 120.518 120.400 0.400 0.000 2.876 186 D HA -0.232 4.405 4.640 -0.006 0.000 0.196 186 D C -0.185 176.382 176.300 0.445 0.000 1.014 186 D CA 1.250 55.546 54.000 0.494 0.000 1.012 186 D CB -1.501 39.557 40.800 0.430 0.000 1.080 186 D HN 0.849 nan 8.370 nan 0.000 0.438 187 H N -1.396 117.803 119.070 0.215 0.000 2.530 187 H HA 0.593 5.146 4.556 -0.005 0.000 0.342 187 H C -0.295 175.107 175.328 0.122 0.000 1.312 187 H CA 0.104 56.285 56.048 0.223 0.000 1.376 187 H CB 0.435 30.300 29.762 0.172 0.000 1.692 187 H HN -0.082 nan 8.280 nan 0.000 0.622 188 Y N -0.075 120.356 120.300 0.218 0.000 2.341 188 Y HA 0.347 4.894 4.550 -0.006 0.000 0.338 188 Y C -0.213 175.720 175.900 0.054 0.000 0.965 188 Y CA -0.568 57.604 58.100 0.120 0.000 1.108 188 Y CB 0.961 39.447 38.460 0.043 0.000 1.180 188 Y HN 0.305 nan 8.280 nan 0.000 0.458 189 I N 5.137 125.788 120.570 0.136 0.000 2.291 189 I HA 0.275 4.442 4.170 -0.006 0.000 0.290 189 I C 0.480 176.656 176.117 0.097 0.000 1.050 189 I CA -0.304 61.035 61.300 0.066 0.000 1.245 189 I CB 0.802 38.801 38.000 -0.001 0.000 1.405 189 I HN 0.741 nan 8.210 nan 0.000 0.478 190 R N 5.135 125.688 120.500 0.090 0.000 3.934 190 R HA -0.320 4.017 4.340 -0.006 0.000 0.384 190 R C 1.143 177.534 176.300 0.151 0.000 0.241 190 R CA 2.130 58.279 56.100 0.081 0.000 1.241 190 R CB -1.411 28.919 30.300 0.051 0.000 0.999 190 R HN 0.714 nan 8.270 nan 0.000 0.562 191 A N 0.330 123.235 122.820 0.142 0.000 2.275 191 A HA 0.199 4.515 4.320 -0.006 0.000 0.212 191 A C -0.438 177.321 177.584 0.291 0.000 1.201 191 A CA 0.644 52.797 52.037 0.193 0.000 0.843 191 A CB -0.059 19.003 19.000 0.103 0.000 0.873 191 A HN 0.388 nan 8.150 nan 0.000 0.492 192 D N 0.360 120.889 120.400 0.216 0.000 2.295 192 D HA 0.140 4.777 4.640 -0.006 0.000 0.248 192 D C -0.538 175.753 176.300 -0.016 0.000 1.154 192 D CA 0.131 54.200 54.000 0.116 0.000 0.857 192 D CB 0.295 41.133 40.800 0.064 0.000 1.117 192 D HN 0.489 nan 8.370 nan 0.000 0.468 193 H N 3.221 122.097 119.070 -0.324 0.000 2.944 193 H HA 0.177 4.730 4.556 -0.006 0.000 0.278 193 H C 0.187 175.342 175.328 -0.289 0.000 1.083 193 H CA -0.747 54.895 56.048 -0.677 0.000 1.479 193 H CB 0.537 30.010 29.762 -0.481 0.000 1.486 193 H HN 0.253 nan 8.280 nan 0.000 0.493 194 L N 4.962 126.095 121.223 -0.151 0.000 2.455 194 L HA -0.014 4.322 4.340 -0.006 0.000 0.272 194 L C 0.873 177.428 176.870 -0.525 0.000 1.174 194 L CA 0.052 54.779 54.840 -0.188 0.000 0.869 194 L CB 0.811 42.830 42.059 -0.067 0.000 1.130 194 L HN 0.667 nan 8.230 nan 0.000 0.474 195 S N 2.156 117.471 115.700 -0.641 0.000 2.677 195 S HA 0.261 4.727 4.470 -0.006 0.000 0.290 195 S C 0.380 174.649 174.600 -0.551 0.000 1.124 195 S CA -0.705 56.626 58.200 -1.449 0.000 1.017 195 S CB 1.111 63.690 63.200 -1.035 0.000 1.215 195 S HN 0.648 nan 8.310 nan 0.000 0.524 196 Q N -0.183 119.289 119.800 -0.546 0.000 2.320 196 Q HA 0.286 4.623 4.340 -0.006 0.000 0.201 196 Q C 0.787 176.673 176.000 -0.191 0.000 0.910 196 Q CA 0.288 55.925 55.803 -0.276 0.000 0.946 196 Q CB 0.050 28.521 28.738 -0.445 0.000 1.062 196 Q HN 1.130 nan 8.270 nan 0.000 0.503 197 G N 1.631 110.193 108.800 -0.396 0.000 2.272 197 G HA2 -0.234 3.723 3.960 -0.006 0.000 0.280 197 G HA3 -0.234 3.723 3.960 -0.006 0.000 0.280 197 G C -0.186 174.583 174.900 -0.218 0.000 1.067 197 G CA -0.081 44.607 45.100 -0.688 0.000 0.902 197 G HN 0.169 nan 8.290 nan 0.000 0.500 198 Q N -0.772 118.979 119.800 -0.080 0.000 2.260 198 Q HA 0.561 4.897 4.340 -0.006 0.000 0.242 198 Q C 1.717 177.766 176.000 0.082 0.000 0.932 198 Q CA -0.046 55.762 55.803 0.008 0.000 0.891 198 Q CB 1.197 29.960 28.738 0.041 0.000 1.222 198 Q HN 0.906 nan 8.270 nan 0.000 0.453 199 I N -1.625 118.982 120.570 0.062 0.000 4.081 199 I HA 0.127 4.294 4.170 -0.006 0.000 0.333 199 I C 0.915 177.148 176.117 0.193 0.000 1.413 199 I CA -0.136 61.212 61.300 0.080 0.000 1.110 199 I CB -0.060 37.802 38.000 -0.231 0.000 1.082 199 I HN 0.504 nan 8.210 nan 0.000 0.402 200 N N 1.737 120.522 118.700 0.142 0.000 2.443 200 N HA -0.102 4.634 4.740 -0.006 0.000 0.184 200 N C 1.649 177.226 175.510 0.112 0.000 1.037 200 N CA 1.290 54.402 53.050 0.103 0.000 0.896 200 N CB -0.279 38.245 38.487 0.063 0.000 0.959 200 N HN 0.414 nan 8.380 nan 0.000 0.442 201 G N -1.551 107.350 108.800 0.169 0.000 3.233 201 G HA2 0.175 4.131 3.960 -0.006 0.000 0.234 201 G HA3 0.175 4.131 3.960 -0.006 0.000 0.234 201 G C -0.373 174.547 174.900 0.033 0.000 1.137 201 G CA -0.546 44.606 45.100 0.087 0.000 0.763 201 G HN 0.117 nan 8.290 nan 0.000 0.549 202 F N 1.610 121.554 119.950 -0.011 0.000 2.410 202 F HA 0.365 4.889 4.527 -0.005 0.000 0.334 202 F C -1.635 174.144 175.800 -0.036 0.000 1.134 202 F CA -2.456 55.526 58.000 -0.030 0.000 1.227 202 F CB 1.154 40.116 39.000 -0.063 0.000 1.194 202 F HN -0.109 nan 8.300 nan 0.000 0.571 203 P HA 0.122 nan 4.420 nan 0.000 0.275 203 P C -0.975 176.134 177.300 -0.318 0.000 1.227 203 P CA -0.451 62.621 63.100 -0.047 0.000 0.781 203 P CB 0.832 32.522 31.700 -0.017 0.000 0.906 204 S N 2.538 117.795 115.700 -0.739 0.000 2.554 204 S HA 0.339 4.805 4.470 -0.006 0.000 0.278 204 S C -0.678 173.783 174.600 -0.233 0.000 1.242 204 S CA -0.671 57.206 58.200 -0.538 0.000 1.051 204 S CB 0.394 63.110 63.200 -0.806 0.000 0.986 204 S HN 0.405 nan 8.310 nan 0.000 0.502 205 Y N 2.930 123.128 120.300 -0.170 0.000 2.365 205 Y HA 0.409 4.956 4.550 -0.005 0.000 0.340 205 Y C 0.364 176.221 175.900 -0.070 0.000 1.016 205 Y CA -0.461 57.589 58.100 -0.083 0.000 1.196 205 Y CB 0.587 39.050 38.460 0.005 0.000 1.167 205 Y HN 0.689 nan 8.280 nan 0.000 0.509 206 R N 6.935 127.143 120.500 -0.486 0.000 2.393 206 R HA 0.281 4.618 4.340 -0.006 0.000 0.310 206 R C 0.756 176.836 176.300 -0.367 0.000 0.968 206 R CA -0.643 55.277 56.100 -0.300 0.000 0.867 206 R CB 1.372 31.544 30.300 -0.213 0.000 1.124 206 R HN 0.891 nan 8.270 nan 0.000 0.450 207 L N 2.559 123.718 121.223 -0.106 0.000 2.083 207 L HA -0.214 4.123 4.340 -0.006 0.000 0.209 207 L C 2.458 179.295 176.870 -0.055 0.000 1.083 207 L CA 1.480 56.308 54.840 -0.020 0.000 0.752 207 L CB -0.355 41.739 42.059 0.060 0.000 0.899 207 L HN 0.643 nan 8.230 nan 0.000 0.433 208 K N 1.525 121.887 120.400 -0.063 0.000 2.009 208 K HA -0.224 4.093 4.320 -0.006 0.000 0.210 208 K C 1.473 178.031 176.600 -0.070 0.000 1.049 208 K CA 2.182 58.441 56.287 -0.047 0.000 0.929 208 K CB -0.110 32.370 32.500 -0.033 0.000 0.714 208 K HN 0.590 nan 8.250 nan 0.000 0.440 209 N N -1.198 117.425 118.700 -0.129 0.000 2.187 209 N HA 0.145 4.881 4.740 -0.006 0.000 0.212 209 N C -0.256 175.145 175.510 -0.181 0.000 1.152 209 N CA 0.369 53.342 53.050 -0.128 0.000 0.872 209 N CB 0.792 39.212 38.487 -0.111 0.000 1.025 209 N HN 0.212 nan 8.380 nan 0.000 0.514 210 A N 1.176 123.831 122.820 -0.275 0.000 2.704 210 A HA -0.278 4.039 4.320 -0.006 0.000 0.299 210 A C 0.289 177.731 177.584 -0.236 0.000 1.507 210 A CA 1.486 53.375 52.037 -0.246 0.000 0.776 210 A CB -2.074 16.947 19.000 0.034 0.000 1.027 210 A HN 0.893 nan 8.150 nan 0.000 0.475 211 R N -2.118 118.065 120.500 -0.528 0.000 2.752 211 R HA 0.823 5.160 4.340 -0.006 0.000 0.271 211 R C -0.705 175.347 176.300 -0.413 0.000 1.026 211 R CA -1.249 54.627 56.100 -0.374 0.000 0.901 211 R CB 0.739 30.866 30.300 -0.289 0.000 1.243 211 R HN 0.272 nan 8.270 nan 0.000 0.463 212 L N 1.285 122.306 121.223 -0.337 0.000 2.417 212 L HA 0.343 4.680 4.340 -0.006 0.000 0.268 212 L C -0.096 176.657 176.870 -0.195 0.000 1.158 212 L CA -0.338 54.373 54.840 -0.217 0.000 0.819 212 L CB 0.579 42.519 42.059 -0.200 0.000 1.112 212 L HN 0.558 nan 8.230 nan 0.000 0.458 213 N N 1.528 120.144 118.700 -0.141 0.000 2.354 213 N HA 0.496 5.232 4.740 -0.006 0.000 0.287 213 N C -0.736 174.824 175.510 0.083 0.000 1.016 213 N CA -0.437 52.588 53.050 -0.042 0.000 0.871 213 N CB 2.310 40.782 38.487 -0.024 0.000 1.299 213 N HN 0.655 nan 8.380 nan 0.000 0.482 214 A N 1.495 124.372 122.820 0.095 0.000 2.304 214 A HA 0.280 4.596 4.320 -0.006 0.000 0.271 214 A C 1.503 179.168 177.584 0.136 0.000 1.091 214 A CA -0.463 51.645 52.037 0.119 0.000 0.812 214 A CB 0.420 19.448 19.000 0.048 0.000 1.056 214 A HN 0.469 nan 8.150 nan 0.000 0.489 215 V N 0.828 120.719 119.914 -0.039 0.000 2.252 215 V HA -0.274 3.843 4.120 -0.006 0.000 0.249 215 V C 2.238 177.943 176.094 -0.649 0.000 1.056 215 V CA 2.682 64.619 62.300 -0.605 0.000 1.022 215 V CB -1.319 30.098 31.823 -0.676 0.000 0.641 215 V HN 0.970 nan 8.190 nan 0.000 0.445 216 H N -0.767 118.028 119.070 -0.457 0.000 2.457 216 H HA -0.096 4.457 4.556 -0.005 0.000 0.294 216 H C 2.064 177.300 175.328 -0.154 0.000 1.064 216 H CA 1.425 57.271 56.048 -0.337 0.000 1.330 216 H CB -0.392 29.379 29.762 0.015 0.000 1.395 216 H HN 0.461 nan 8.280 nan 0.000 0.541 217 D N 0.195 120.631 120.400 0.060 0.000 2.097 217 D HA -0.116 4.520 4.640 -0.006 0.000 0.197 217 D C 2.351 178.678 176.300 0.045 0.000 0.984 217 D CA 0.800 54.844 54.000 0.073 0.000 0.826 217 D CB 0.154 41.001 40.800 0.079 0.000 0.973 217 D HN 0.033 nan 8.370 nan 0.000 0.460 218 R N -0.380 120.134 120.500 0.023 0.000 2.094 218 R HA -0.087 4.250 4.340 -0.006 0.000 0.239 218 R C 2.551 178.900 176.300 0.081 0.000 1.137 218 R CA 1.459 57.596 56.100 0.061 0.000 0.943 218 R CB -1.057 29.265 30.300 0.037 0.000 0.850 218 R HN 0.297 nan 8.270 nan 0.000 0.433 219 F N -0.200 119.554 119.950 -0.326 0.000 2.091 219 F HA -0.290 4.233 4.527 -0.006 0.000 0.299 219 F C 2.676 178.293 175.800 -0.305 0.000 1.103 219 F CA 1.131 58.797 58.000 -0.557 0.000 1.228 219 F CB -0.251 37.922 39.000 -1.378 0.000 0.984 219 F HN 0.153 nan 8.300 nan 0.000 0.477 220 R N 1.071 121.598 120.500 0.045 0.000 2.083 220 R HA -0.080 4.257 4.340 -0.006 0.000 0.237 220 R C 1.533 177.910 176.300 0.128 0.000 1.137 220 R CA 0.976 57.222 56.100 0.244 0.000 0.951 220 R CB -0.882 29.563 30.300 0.242 0.000 0.851 220 R HN 0.265 nan 8.270 nan 0.000 0.434 224 R N 2.140 122.631 120.500 -0.015 0.000 2.112 224 R HA -0.241 4.096 4.340 -0.006 0.000 0.242 224 R C 1.141 177.437 176.300 -0.007 0.000 1.137 224 R CA 2.751 58.843 56.100 -0.015 0.000 0.944 224 R CB -0.205 30.098 30.300 0.006 0.000 0.857 224 R HN 0.290 nan 8.270 nan 0.000 0.435 225 D N -0.236 120.168 120.400 0.006 0.000 2.378 225 D HA -0.086 4.551 4.640 -0.006 0.000 0.222 225 D C 1.359 177.660 176.300 0.002 0.000 0.980 225 D CA 1.509 55.513 54.000 0.006 0.000 0.907 225 D CB -0.024 40.784 40.800 0.014 0.000 0.899 225 D HN 0.504 nan 8.370 nan 0.000 0.527 226 T N -2.142 112.414 114.554 0.003 0.000 3.219 226 T HA 0.088 4.434 4.350 -0.006 0.000 0.249 226 T C 0.670 175.371 174.700 0.003 0.000 1.099 226 T CA -0.422 61.682 62.100 0.008 0.000 0.988 226 T CB -0.202 68.685 68.868 0.032 0.000 0.999 226 T HN 0.055 nan 8.240 nan 0.000 0.550 227 R N 0.017 120.513 120.500 -0.005 0.000 3.267 227 R HA -0.097 4.239 4.340 -0.006 0.000 0.254 227 R C 0.428 176.717 176.300 -0.017 0.000 0.993 227 R CA 0.278 56.371 56.100 -0.011 0.000 0.670 227 R CB -2.016 28.279 30.300 -0.009 0.000 1.125 227 R HN 0.702 nan 8.270 nan 0.000 0.434 228 G N -0.935 107.847 108.800 -0.031 0.000 2.818 228 G HA2 0.637 4.593 3.960 -0.006 0.000 0.286 228 G HA3 0.637 4.593 3.960 -0.006 0.000 0.286 228 G C -0.817 174.016 174.900 -0.111 0.000 1.364 228 G CA -0.642 44.422 45.100 -0.059 0.000 0.938 228 G HN 0.043 nan 8.290 nan 0.000 0.490 229 V N 2.913 122.718 119.914 -0.182 0.000 2.333 229 V HA 0.352 4.469 4.120 -0.006 0.000 0.274 229 V C -1.647 174.194 176.094 -0.422 0.000 1.028 229 V CA -1.128 61.029 62.300 -0.239 0.000 0.851 229 V CB 1.050 32.741 31.823 -0.220 0.000 1.000 229 V HN 0.622 nan 8.190 nan 0.000 0.456 230 P HA 0.253 nan 4.420 nan 0.000 0.272 230 P C -0.445 176.506 177.300 -0.582 0.000 1.240 230 P CA -0.289 62.589 63.100 -0.371 0.000 0.791 230 P CB 0.712 32.395 31.700 -0.027 0.000 0.978 231 F N -0.183 119.390 119.950 -0.628 0.000 2.403 231 F HA 0.372 4.898 4.527 -0.002 0.000 0.320 231 F C 1.497 176.966 175.800 -0.551 0.000 1.176 231 F CA -0.528 57.029 58.000 -0.738 0.000 1.206 231 F CB 0.126 38.444 39.000 -1.137 0.000 1.235 231 F HN 0.299 nan 8.300 nan 0.000 0.565 232 A N 0.999 123.740 122.820 -0.132 0.000 2.483 232 A HA 0.407 4.724 4.320 -0.006 0.000 0.238 232 A C -0.185 177.427 177.584 0.047 0.000 1.070 232 A CA -0.610 51.405 52.037 -0.036 0.000 0.770 232 A CB -0.090 18.894 19.000 -0.027 0.000 1.008 232 A HN 0.815 nan 8.150 nan 0.000 0.497 233 V N 1.262 121.256 119.914 0.135 0.000 2.655 233 V HA 0.525 4.642 4.120 -0.006 0.000 0.300 233 V C 1.182 177.184 176.094 -0.154 0.000 1.044 233 V CA 0.332 62.742 62.300 0.184 0.000 1.095 233 V CB 0.087 31.989 31.823 0.132 0.000 0.952 233 V HN 2.600 nan 8.190 nan 0.000 0.485 234 G N 3.026 111.729 108.800 -0.161 0.000 2.184 234 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.264 234 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.264 234 G C 0.376 175.255 174.900 -0.035 0.000 0.975 234 G CA 0.585 45.382 45.100 -0.505 0.000 0.642 234 G HN 2.057 nan 8.290 nan 0.000 0.536 235 S N 0.103 115.823 115.700 0.032 0.000 2.584 235 S HA 0.523 4.989 4.470 -0.006 0.000 0.270 235 S C -0.667 173.939 174.600 0.010 0.000 1.346 235 S CA -0.412 57.776 58.200 -0.020 0.000 1.018 235 S CB 1.735 64.865 63.200 -0.116 0.000 0.899 235 S HN 0.017 nan 8.310 nan 0.000 0.542 236 P HA -0.087 nan 4.420 nan 0.000 0.217 236 P C 0.969 178.217 177.300 -0.087 0.000 1.148 236 P CA 1.211 64.296 63.100 -0.025 0.000 0.828 236 P CB 0.007 31.680 31.700 -0.046 0.000 0.783 237 E N -1.462 118.577 120.200 -0.269 0.000 2.072 237 E HA -0.089 4.258 4.350 -0.006 0.000 0.191 237 E C 1.775 178.283 176.600 -0.153 0.000 0.985 237 E CA 1.083 57.194 56.400 -0.481 0.000 0.801 237 E CB -0.707 28.179 29.700 -1.357 0.000 0.750 237 E HN 0.329 nan 8.360 nan 0.000 0.452 238 F N -0.528 119.313 119.950 -0.182 0.000 2.416 238 F HA -0.075 4.450 4.527 -0.004 0.000 0.296 238 F C 1.949 177.769 175.800 0.032 0.000 1.099 238 F CA -0.227 57.672 58.000 -0.167 0.000 1.427 238 F CB 0.327 39.012 39.000 -0.526 0.000 1.079 238 F HN -0.081 nan 8.300 nan 0.000 0.536 239 V N 0.257 120.388 119.914 0.362 0.000 2.295 239 V HA -0.334 3.782 4.120 -0.006 0.000 0.246 239 V C 2.525 178.777 176.094 0.263 0.000 1.049 239 V CA 1.975 64.487 62.300 0.355 0.000 1.024 239 V CB -1.087 30.889 31.823 0.255 0.000 0.648 239 V HN 0.347 nan 8.190 nan 0.000 0.447 240 A N -0.410 122.515 122.820 0.174 0.000 1.898 240 A HA -0.156 4.161 4.320 -0.006 0.000 0.216 240 A C 2.146 179.823 177.584 0.155 0.000 1.181 240 A CA 1.868 53.984 52.037 0.130 0.000 0.620 240 A CB -0.571 18.451 19.000 0.036 0.000 0.819 240 A HN 0.428 nan 8.150 nan 0.000 0.442 241 L N 0.202 121.526 121.223 0.168 0.000 2.046 241 L HA -0.170 4.166 4.340 -0.006 0.000 0.208 241 L C 2.319 179.375 176.870 0.309 0.000 1.077 241 L CA 2.665 57.599 54.840 0.157 0.000 0.747 241 L CB -0.615 41.445 42.059 0.001 0.000 0.896 241 L HN 0.629 nan 8.230 nan 0.000 0.432 242 E N -0.895 119.606 120.200 0.502 0.000 2.051 242 E HA -0.276 4.070 4.350 -0.006 0.000 0.192 242 E C 2.212 178.979 176.600 0.279 0.000 0.991 242 E CA 1.518 58.199 56.400 0.469 0.000 0.799 242 E CB -0.281 29.644 29.700 0.375 0.000 0.748 242 E HN 0.417 nan 8.360 nan 0.000 0.449 243 L N 0.469 121.848 121.223 0.260 0.000 2.012 243 L HA -0.214 4.122 4.340 -0.006 0.000 0.210 243 L C 2.251 179.261 176.870 0.234 0.000 1.073 243 L CA 2.068 57.050 54.840 0.237 0.000 0.748 243 L CB -1.060 41.153 42.059 0.256 0.000 0.891 243 L HN 0.302 nan 8.230 nan 0.000 0.431 244 Y N -0.690 119.644 120.300 0.058 0.000 2.200 244 Y HA -0.173 4.374 4.550 -0.005 0.000 0.290 244 Y C 2.287 178.155 175.900 -0.053 0.000 1.137 244 Y CA 2.120 60.142 58.100 -0.129 0.000 1.163 244 Y CB -0.477 37.733 38.460 -0.416 0.000 0.988 244 Y HN 0.030 nan 8.280 nan 0.000 0.518 245 V N 0.575 120.415 119.914 -0.122 0.000 2.427 245 V HA -0.290 3.826 4.120 -0.006 0.000 0.248 245 V C 2.709 178.744 176.094 -0.098 0.000 1.051 245 V CA 1.561 63.761 62.300 -0.167 0.000 1.048 245 V CB -1.666 30.230 31.823 0.122 0.000 0.666 245 V HN 0.559 nan 8.190 nan 0.000 0.456 246 A N 1.216 124.043 122.820 0.011 0.000 1.873 246 A HA -0.293 4.023 4.320 -0.006 0.000 0.218 246 A C 2.581 180.172 177.584 0.012 0.000 1.193 246 A CA 2.793 54.848 52.037 0.031 0.000 0.629 246 A CB -1.054 17.993 19.000 0.078 0.000 0.826 246 A HN 0.721 nan 8.150 nan 0.000 0.447 247 S N -0.110 115.601 115.700 0.018 0.000 2.419 247 S HA -0.207 4.260 4.470 -0.006 0.000 0.235 247 S C 1.840 176.510 174.600 0.117 0.000 1.019 247 S CA 1.322 59.575 58.200 0.089 0.000 0.982 247 S CB -0.533 62.780 63.200 0.188 0.000 0.789 247 S HN 0.630 nan 8.310 nan 0.000 0.490 248 R N 0.817 121.263 120.500 -0.089 0.000 2.237 248 R HA 0.066 4.403 4.340 -0.006 0.000 0.219 248 R C 1.933 178.215 176.300 -0.030 0.000 1.080 248 R CA 0.961 57.000 56.100 -0.103 0.000 0.995 248 R CB -0.431 29.712 30.300 -0.262 0.000 0.875 248 R HN 0.584 nan 8.270 nan 0.000 0.462 249 G N 0.010 108.806 108.800 -0.008 0.000 3.575 249 G HA2 -0.006 3.950 3.960 -0.006 0.000 0.273 249 G HA3 -0.006 3.950 3.960 -0.006 0.000 0.273 249 G C -0.292 174.620 174.900 0.019 0.000 1.053 249 G CA -0.511 44.597 45.100 0.014 0.000 0.803 249 G HN 0.066 nan 8.290 nan 0.000 0.528 250 N N 1.346 120.062 118.700 0.027 0.000 2.411 250 N HA 0.319 5.056 4.740 -0.006 0.000 0.265 250 N C 1.387 176.902 175.510 0.008 0.000 1.266 250 N CA 1.504 54.567 53.050 0.022 0.000 0.889 250 N CB 1.063 39.574 38.487 0.040 0.000 1.069 250 N HN 0.402 nan 8.380 nan 0.000 0.476 251 G N 1.452 110.253 108.800 0.002 0.000 2.339 251 G HA2 -0.224 3.733 3.960 -0.006 0.000 0.209 251 G HA3 -0.224 3.733 3.960 -0.006 0.000 0.209 251 G C 0.100 174.999 174.900 -0.002 0.000 1.015 251 G CA -0.441 44.658 45.100 -0.002 0.000 0.635 251 G HN 0.454 nan 8.290 nan 0.000 0.499 252 L N 2.169 123.395 121.223 0.005 0.000 2.436 252 L HA 0.515 4.852 4.340 -0.006 0.000 0.265 252 L C 0.959 177.823 176.870 -0.009 0.000 1.168 252 L CA -0.403 54.439 54.840 0.003 0.000 0.815 252 L CB 1.179 43.249 42.059 0.019 0.000 1.109 252 L HN 0.183 nan 8.230 nan 0.000 0.462 253 S N 0.953 116.639 115.700 -0.024 0.000 2.564 253 S HA 0.134 4.601 4.470 -0.006 0.000 0.278 253 S C -0.012 174.570 174.600 -0.031 0.000 1.333 253 S CA -0.787 57.390 58.200 -0.038 0.000 1.048 253 S CB 1.119 64.283 63.200 -0.060 0.000 0.900 253 S HN 0.292 nan 8.310 nan 0.000 0.505 254 V N 3.188 123.081 119.914 -0.035 0.000 2.584 254 V HA -0.010 4.107 4.120 -0.006 0.000 0.303 254 V C 1.283 177.353 176.094 -0.041 0.000 1.035 254 V CA 0.882 63.165 62.300 -0.029 0.000 1.172 254 V CB 0.373 32.170 31.823 -0.043 0.000 0.896 254 V HN 1.018 nan 8.190 nan 0.000 0.486 255 E N 2.498 122.682 120.200 -0.026 0.000 2.641 255 E HA 0.211 4.558 4.350 -0.006 0.000 0.224 255 E C 0.899 177.477 176.600 -0.036 0.000 0.951 255 E CA 0.116 56.488 56.400 -0.045 0.000 1.102 255 E CB 0.863 30.543 29.700 -0.032 0.000 1.091 255 E HN 0.856 nan 8.360 nan 0.000 0.507 256 G N 2.725 111.514 108.800 -0.018 0.000 2.444 256 G HA2 0.285 4.242 3.960 -0.006 0.000 0.268 256 G HA3 0.285 4.242 3.960 -0.006 0.000 0.268 256 G C -2.591 172.289 174.900 -0.033 0.000 1.203 256 G CA -0.999 44.089 45.100 -0.019 0.000 0.835 256 G HN -0.023 nan 8.290 nan 0.000 0.543 257 P HA 0.185 nan 4.420 nan 0.000 0.282 257 P C 0.117 177.404 177.300 -0.021 0.000 1.262 257 P CA -0.276 62.810 63.100 -0.024 0.000 0.773 257 P CB 1.455 33.162 31.700 0.010 0.000 0.879 258 S N 2.300 117.977 115.700 -0.039 0.000 2.738 258 S HA 0.574 5.041 4.470 -0.006 0.000 0.284 258 S C -0.050 174.582 174.600 0.052 0.000 1.146 258 S CA -0.734 57.468 58.200 0.002 0.000 0.997 258 S CB 0.692 63.894 63.200 0.002 0.000 1.081 258 S HN 0.224 nan 8.310 nan 0.000 0.553 259 V N 1.998 121.983 119.914 0.118 0.000 2.409 259 V HA 0.622 4.739 4.120 -0.006 0.000 0.291 259 V C -0.144 176.031 176.094 0.136 0.000 1.020 259 V CA -0.711 61.687 62.300 0.162 0.000 0.848 259 V CB 1.056 32.986 31.823 0.177 0.000 0.990 259 V HN 0.777 nan 8.190 nan 0.000 0.430 260 R N 2.696 123.247 120.500 0.085 0.000 2.930 260 R HA 0.520 4.857 4.340 -0.006 0.000 0.257 260 R C -0.217 176.108 176.300 0.041 0.000 1.107 260 R CA -0.894 55.236 56.100 0.050 0.000 0.999 260 R CB 1.282 31.580 30.300 -0.003 0.000 1.209 260 R HN 0.826 nan 8.270 nan 0.000 0.486 261 N N 0.000 118.723 118.700 0.038 0.000 1.763 261 N HA 0.000 4.737 4.740 -0.006 0.000 0.220 261 N CA 0.000 53.069 53.050 0.032 0.000 0.885 261 N CB 0.000 38.515 38.487 0.047 0.000 1.341 261 N HN 0.000 nan 8.380 nan 0.000 0.667