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 3kdh_1_C DATA FIRST_RESID 2 DATA SEQUENCE SSSPAVKGLT DEEQKTLEPV IKTYHQFEPD PTTCTSLITQ RIHAPASVVW DATA SEQUENCE PLIRRFDNPE RYKHFVKRCR LISGDGDVGS VREVTVISGL PASTSTERLE DATA SEQUENCE FVDDDHRVLS FRVVGGEHRL KNYKSVTSVN EFLNQDSGKV YTVVLESYTV DATA SEQUENCE DIPEGNTEED TKMFVDTVVK LNLQKLGVAA TSAPMHDD 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.405 174.600 -0.325 0.000 1.055 2 S CA 0.000 58.053 58.200 -0.245 0.000 1.107 2 S CB 0.000 63.087 63.200 -0.189 0.000 0.593 3 S N 1.254 116.593 115.700 -0.602 0.000 2.651 3 S HA 0.784 5.254 4.470 0.000 0.000 0.291 3 S C -0.161 174.168 174.600 -0.452 0.000 1.141 3 S CA -0.693 57.116 58.200 -0.651 0.000 1.027 3 S CB 1.683 64.245 63.200 -1.062 0.000 1.043 3 S HN 0.850 nan 8.310 nan 0.000 0.530 4 S N 2.043 117.669 115.700 -0.123 0.000 2.480 4 S HA 0.549 5.019 4.470 0.000 0.000 0.286 4 S C -2.545 172.233 174.600 0.296 0.000 1.180 4 S CA -1.533 56.715 58.200 0.079 0.000 1.075 4 S CB 0.160 63.385 63.200 0.041 0.000 0.996 4 S HN 0.340 nan 8.310 nan 0.000 0.487 5 P HA 0.332 nan 4.420 nan 0.000 0.277 5 P C -1.182 176.172 177.300 0.089 0.000 1.240 5 P CA -0.542 62.686 63.100 0.215 0.000 0.798 5 P CB 0.492 32.247 31.700 0.092 0.000 0.979 6 A N 2.116 124.951 122.820 0.026 0.000 2.540 6 A HA 0.291 4.611 4.320 0.000 0.000 0.239 6 A C -0.070 177.512 177.584 -0.004 0.000 1.061 6 A CA 0.092 52.134 52.037 0.008 0.000 0.758 6 A CB -0.419 18.573 19.000 -0.015 0.000 0.991 6 A HN 0.375 nan 8.150 nan 0.000 0.502 7 V N 4.439 124.356 119.914 0.006 0.000 2.357 7 V HA 0.481 4.601 4.120 0.000 0.000 0.284 7 V C 0.131 176.224 176.094 -0.000 0.000 1.018 7 V CA -0.519 61.782 62.300 0.001 0.000 0.841 7 V CB 1.010 32.841 31.823 0.013 0.000 0.991 7 V HN 1.018 nan 8.190 nan 0.000 0.437 8 K N 2.736 123.132 120.400 -0.006 0.000 2.375 8 K HA 0.847 5.167 4.320 0.000 0.000 0.249 8 K C 0.479 177.076 176.600 -0.005 0.000 0.942 8 K CA -0.240 56.044 56.287 -0.004 0.000 0.806 8 K CB 2.209 34.707 32.500 -0.003 0.000 1.227 8 K HN 0.917 nan 8.250 nan 0.000 0.430 9 G N 1.179 109.975 108.800 -0.007 0.000 2.176 9 G HA2 -0.172 3.788 3.960 0.000 0.000 0.232 9 G HA3 -0.172 3.788 3.960 0.000 0.000 0.232 9 G C -0.356 174.530 174.900 -0.022 0.000 0.986 9 G CA 0.050 45.143 45.100 -0.011 0.000 0.643 9 G HN 0.407 nan 8.290 nan 0.000 0.522 10 L N 0.895 122.105 121.223 -0.021 0.000 2.301 10 L HA 0.737 5.078 4.340 0.000 0.000 0.264 10 L C 1.200 178.053 176.870 -0.029 0.000 1.016 10 L CA -0.647 54.172 54.840 -0.035 0.000 0.821 10 L CB 1.887 43.931 42.059 -0.024 0.000 1.346 10 L HN 0.300 nan 8.230 nan 0.000 0.429 11 T N -4.045 110.484 114.554 -0.041 0.000 2.828 11 T HA 0.087 4.437 4.350 0.000 0.000 0.290 11 T C 0.551 175.251 174.700 -0.000 0.000 1.019 11 T CA -0.591 61.495 62.100 -0.022 0.000 1.031 11 T CB 0.920 69.772 68.868 -0.027 0.000 1.001 11 T HN 0.508 nan 8.240 nan 0.000 0.531 12 D N 0.817 121.223 120.400 0.010 0.000 2.144 12 D HA -0.063 4.577 4.640 0.000 0.000 0.199 12 D C 1.969 178.293 176.300 0.039 0.000 0.984 12 D CA 1.336 55.349 54.000 0.023 0.000 0.834 12 D CB -0.179 40.634 40.800 0.021 0.000 0.955 12 D HN 0.730 nan 8.370 nan 0.000 0.465 13 E N 0.862 121.088 120.200 0.044 0.000 2.072 13 E HA -0.098 4.253 4.350 0.000 0.000 0.191 13 E C 2.010 178.679 176.600 0.114 0.000 0.985 13 E CA 0.700 57.144 56.400 0.073 0.000 0.801 13 E CB -0.169 29.577 29.700 0.076 0.000 0.750 13 E HN 0.396 nan 8.360 nan 0.000 0.452 14 E N 0.720 120.964 120.200 0.072 0.000 2.058 14 E HA -0.239 4.111 4.350 0.000 0.000 0.194 14 E C 2.175 178.862 176.600 0.145 0.000 0.997 14 E CA 1.232 57.679 56.400 0.079 0.000 0.801 14 E CB -0.112 29.499 29.700 -0.148 0.000 0.746 14 E HN 0.328 nan 8.360 nan 0.000 0.450 15 Q N 0.663 120.511 119.800 0.080 0.000 2.061 15 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 15 Q C 2.233 178.286 176.000 0.089 0.000 0.984 15 Q CA 1.348 57.197 55.803 0.077 0.000 0.846 15 Q CB -0.179 28.587 28.738 0.047 0.000 0.902 15 Q HN 0.118 nan 8.270 nan 0.000 0.421 16 K N 0.252 120.702 120.400 0.083 0.000 2.032 16 K HA -0.154 4.166 4.320 0.000 0.000 0.209 16 K C 1.992 178.646 176.600 0.089 0.000 1.048 16 K CA 1.721 58.052 56.287 0.074 0.000 0.927 16 K CB -0.041 32.497 32.500 0.063 0.000 0.712 16 K HN 0.100 nan 8.250 nan 0.000 0.441 17 T N 1.544 116.178 114.554 0.133 0.000 2.788 17 T HA -0.089 4.261 4.350 0.000 0.000 0.268 17 T C 1.540 176.308 174.700 0.114 0.000 1.044 17 T CA 1.175 63.354 62.100 0.131 0.000 1.139 17 T CB -0.003 69.004 68.868 0.231 0.000 0.867 17 T HN 0.204 nan 8.240 nan 0.000 0.454 18 L N 0.578 121.898 121.223 0.162 0.000 2.592 18 L HA 0.202 4.542 4.340 0.000 0.000 0.227 18 L C 2.437 179.377 176.870 0.116 0.000 1.127 18 L CA 0.219 55.150 54.840 0.151 0.000 0.884 18 L CB -0.322 41.852 42.059 0.192 0.000 1.065 18 L HN 0.305 nan 8.230 nan 0.000 0.457 19 E N 1.538 121.791 120.200 0.088 0.000 2.049 19 E HA -0.236 4.114 4.350 0.000 0.000 0.198 19 E C -0.633 176.002 176.600 0.058 0.000 1.007 19 E CA 1.717 58.157 56.400 0.067 0.000 0.809 19 E CB -0.473 29.255 29.700 0.047 0.000 0.749 19 E HN 0.306 nan 8.360 nan 0.000 0.450 20 P HA -0.125 nan 4.420 nan 0.000 0.217 20 P C 1.498 178.821 177.300 0.038 0.000 1.150 20 P CA 0.986 64.099 63.100 0.021 0.000 0.832 20 P CB 0.012 31.724 31.700 0.019 0.000 0.787 21 V N -0.265 119.718 119.914 0.115 0.000 2.295 21 V HA -0.221 3.899 4.120 0.000 0.000 0.246 21 V C 2.412 178.672 176.094 0.276 0.000 1.049 21 V CA 1.607 64.046 62.300 0.231 0.000 1.024 21 V CB -1.111 30.868 31.823 0.259 0.000 0.648 21 V HN 0.037 nan 8.190 nan 0.000 0.447 22 I N -0.343 120.373 120.570 0.242 0.000 2.252 22 I HA -0.218 3.952 4.170 0.000 0.000 0.245 22 I C 2.568 178.765 176.117 0.133 0.000 1.102 22 I CA 1.396 62.857 61.300 0.269 0.000 1.385 22 I CB -0.299 37.801 38.000 0.167 0.000 1.064 22 I HN 0.201 nan 8.210 nan 0.000 0.414 23 K N 0.506 120.932 120.400 0.044 0.000 2.147 23 K HA -0.113 4.207 4.320 0.000 0.000 0.205 23 K C 1.978 178.504 176.600 -0.124 0.000 1.049 23 K CA 1.556 57.824 56.287 -0.032 0.000 0.936 23 K CB -0.316 32.158 32.500 -0.042 0.000 0.722 23 K HN 0.223 nan 8.250 nan 0.000 0.446 24 T N -1.116 113.313 114.554 -0.208 0.000 2.894 24 T HA -0.006 4.344 4.350 0.000 0.000 0.258 24 T C 0.943 175.283 174.700 -0.601 0.000 1.043 24 T CA 1.161 62.960 62.100 -0.502 0.000 1.141 24 T CB -0.162 68.210 68.868 -0.826 0.000 0.873 24 T HN 0.141 nan 8.240 nan 0.000 0.449 25 Y N -0.506 119.667 120.300 -0.212 0.000 2.444 25 Y HA 0.286 4.837 4.550 0.000 0.000 0.252 25 Y C 1.563 177.178 175.900 -0.474 0.000 1.091 25 Y CA -0.078 57.781 58.100 -0.401 0.000 1.276 25 Y CB 0.461 38.599 38.460 -0.536 0.000 1.170 25 Y HN 0.284 nan 8.280 nan 0.000 0.517 26 H N -0.260 118.870 119.070 0.100 0.000 2.510 26 H HA 0.261 4.817 4.556 0.001 0.000 0.266 26 H C -0.116 175.257 175.328 0.074 0.000 1.146 26 H CA -0.103 55.994 56.048 0.082 0.000 0.993 26 H CB 0.454 30.272 29.762 0.093 0.000 1.727 26 H HN 0.196 nan 8.280 nan 0.000 0.590 27 Q N 1.048 120.902 119.800 0.091 0.000 2.354 27 Q HA 0.239 4.579 4.340 0.000 0.000 0.244 27 Q C 0.184 176.247 176.000 0.106 0.000 0.969 27 Q CA -0.134 55.702 55.803 0.055 0.000 0.885 27 Q CB 1.254 29.951 28.738 -0.068 0.000 1.241 27 Q HN 0.330 nan 8.270 nan 0.000 0.461 28 F N -1.956 117.970 119.950 -0.040 0.000 2.631 28 F HA 0.653 5.181 4.527 0.001 0.000 0.328 28 F C -0.561 175.212 175.800 -0.045 0.000 1.067 28 F CA -1.096 56.872 58.000 -0.052 0.000 0.969 28 F CB 1.589 40.549 39.000 -0.068 0.000 1.332 28 F HN 0.301 nan 8.300 nan 0.000 0.490 29 E N 1.866 122.082 120.200 0.026 0.000 2.191 29 E HA 0.353 4.703 4.350 0.000 0.000 0.263 29 E C -2.695 173.983 176.600 0.131 0.000 0.881 29 E CA -2.116 54.238 56.400 -0.077 0.000 0.757 29 E CB 1.797 31.466 29.700 -0.051 0.000 1.147 29 E HN 0.373 nan 8.360 nan 0.000 0.414 30 P HA -0.008 nan 4.420 nan 0.000 0.264 30 P C -0.876 176.485 177.300 0.101 0.000 1.183 30 P CA 0.470 63.685 63.100 0.191 0.000 0.763 30 P CB 0.480 32.254 31.700 0.123 0.000 0.807 31 D N 2.908 123.366 120.400 0.098 0.000 2.871 31 D HA 0.149 4.790 4.640 0.000 0.000 0.209 31 D C -2.371 173.962 176.300 0.057 0.000 1.292 31 D CA -1.727 52.310 54.000 0.063 0.000 0.869 31 D CB 1.434 42.270 40.800 0.060 0.000 1.663 31 D HN -0.024 nan 8.370 nan 0.000 0.557 32 P HA -0.027 nan 4.420 nan 0.000 0.225 32 P C 1.121 178.446 177.300 0.041 0.000 1.148 32 P CA 1.185 64.308 63.100 0.039 0.000 0.779 32 P CB 0.200 31.918 31.700 0.031 0.000 0.780 33 T N -5.473 109.107 114.554 0.044 0.000 3.044 33 T HA 0.093 4.444 4.350 0.000 0.000 0.250 33 T C 0.772 175.506 174.700 0.057 0.000 1.081 33 T CA 0.356 62.483 62.100 0.046 0.000 1.040 33 T CB -0.719 68.175 68.868 0.042 0.000 0.962 33 T HN 0.168 nan 8.240 nan 0.000 0.506 34 T N 0.172 114.762 114.554 0.061 0.000 2.926 34 T HA 0.675 5.026 4.350 0.000 0.000 0.289 34 T C -0.131 174.608 174.700 0.066 0.000 1.054 34 T CA -0.644 61.500 62.100 0.073 0.000 1.015 34 T CB 1.462 70.372 68.868 0.071 0.000 1.167 34 T HN 0.616 nan 8.240 nan 0.000 0.526 35 C N 0.659 120.009 119.300 0.084 0.000 2.707 35 C HA 1.007 5.467 4.460 0.000 0.000 0.313 35 C C 0.162 175.132 174.990 -0.035 0.000 1.209 35 C CA -0.251 58.790 59.018 0.039 0.000 1.635 35 C CB 0.777 28.570 27.740 0.088 0.000 2.206 35 C HN 1.341 nan 8.230 nan 0.000 0.485 36 T N -0.528 113.876 114.554 -0.251 0.000 2.896 36 T HA 0.835 5.185 4.350 0.000 0.000 0.297 36 T C -0.650 173.621 174.700 -0.715 0.000 1.108 36 T CA -0.300 61.484 62.100 -0.526 0.000 1.004 36 T CB 1.681 70.289 68.868 -0.433 0.000 1.159 36 T HN 1.653 nan 8.240 nan 0.000 0.499 37 S N 0.149 115.296 115.700 -0.922 0.000 2.578 37 S HA 0.620 5.090 4.470 0.000 0.000 0.272 37 S C -2.335 172.005 174.600 -0.435 0.000 1.145 37 S CA -0.820 57.005 58.200 -0.625 0.000 0.835 37 S CB 1.502 64.413 63.200 -0.481 0.000 1.104 37 S HN 1.108 nan 8.310 nan 0.000 0.458 38 L N 4.245 125.336 121.223 -0.220 0.000 2.333 38 L HA 0.739 5.079 4.340 0.000 0.000 0.280 38 L C -1.479 175.358 176.870 -0.056 0.000 1.004 38 L CA -0.417 54.350 54.840 -0.122 0.000 0.820 38 L CB 1.231 43.224 42.059 -0.110 0.000 1.247 38 L HN 0.598 nan 8.230 nan 0.000 0.416 39 I N 3.770 124.338 120.570 -0.003 0.000 2.441 39 I HA 0.499 4.669 4.170 0.000 0.000 0.295 39 I C 0.337 176.459 176.117 0.009 0.000 0.994 39 I CA -0.298 61.021 61.300 0.032 0.000 1.144 39 I CB 1.745 39.804 38.000 0.098 0.000 1.314 39 I HN 0.743 nan 8.210 nan 0.000 0.445 40 T N 2.838 117.399 114.554 0.010 0.000 2.912 40 T HA 0.728 5.078 4.350 0.000 0.000 0.288 40 T C -0.666 174.050 174.700 0.026 0.000 1.030 40 T CA -0.710 61.396 62.100 0.009 0.000 1.020 40 T CB 2.606 71.473 68.868 -0.002 0.000 1.056 40 T HN 0.494 nan 8.240 nan 0.000 0.480 41 Q N 0.902 120.722 119.800 0.033 0.000 2.263 41 Q HA 0.413 4.753 4.340 0.000 0.000 0.262 41 Q C -1.246 174.771 176.000 0.027 0.000 0.984 41 Q CA -0.485 55.338 55.803 0.034 0.000 0.813 41 Q CB 1.908 30.677 28.738 0.052 0.000 1.299 41 Q HN 0.817 nan 8.270 nan 0.000 0.428 42 R N 4.161 124.659 120.500 -0.005 0.000 2.297 42 R HA 0.637 4.978 4.340 0.000 0.000 0.308 42 R C -0.850 175.411 176.300 -0.064 0.000 1.029 42 R CA -0.262 55.812 56.100 -0.044 0.000 0.929 42 R CB 0.639 30.852 30.300 -0.146 0.000 1.046 42 R HN 0.750 nan 8.270 nan 0.000 0.461 43 I N 3.891 124.425 120.570 -0.061 0.000 2.466 43 I HA 0.191 4.361 4.170 0.000 0.000 0.289 43 I C -0.161 175.904 176.117 -0.087 0.000 1.026 43 I CA -0.843 60.436 61.300 -0.034 0.000 1.078 43 I CB 1.996 40.019 38.000 0.039 0.000 1.249 43 I HN 0.566 nan 8.210 nan 0.000 0.429 44 H N 5.988 125.111 119.070 0.089 0.000 2.970 44 H HA 0.575 5.132 4.556 0.001 0.000 0.226 44 H C -0.213 175.174 175.328 0.099 0.000 1.909 44 H CA -0.051 56.060 56.048 0.104 0.000 1.388 44 H CB 0.142 29.930 29.762 0.043 0.000 1.773 44 H HN 0.687 nan 8.280 nan 0.000 0.559 45 A N 2.573 125.485 122.820 0.152 0.000 2.612 45 A HA 0.517 4.837 4.320 0.000 0.000 0.293 45 A C -2.910 174.733 177.584 0.097 0.000 1.075 45 A CA -1.647 50.459 52.037 0.115 0.000 0.680 45 A CB 1.602 20.654 19.000 0.087 0.000 1.279 45 A HN 0.077 nan 8.150 nan 0.000 0.411 46 P HA 0.354 nan 4.420 nan 0.000 0.272 46 P C 0.885 178.216 177.300 0.053 0.000 1.223 46 P CA 0.518 63.651 63.100 0.055 0.000 0.784 46 P CB 0.930 32.657 31.700 0.045 0.000 0.923 47 A N 2.131 124.971 122.820 0.033 0.000 2.019 47 A HA -0.172 4.148 4.320 0.000 0.000 0.219 47 A C 2.051 179.687 177.584 0.087 0.000 1.164 47 A CA 2.120 54.184 52.037 0.045 0.000 0.644 47 A CB -1.716 17.273 19.000 -0.017 0.000 0.805 47 A HN 0.614 nan 8.150 nan 0.000 0.449 48 S N -0.768 114.970 115.700 0.063 0.000 2.469 48 S HA -0.054 4.417 4.470 0.000 0.000 0.238 48 S C 1.476 176.134 174.600 0.096 0.000 0.998 48 S CA 1.374 59.626 58.200 0.087 0.000 0.957 48 S CB -0.375 62.856 63.200 0.051 0.000 0.764 48 S HN 0.263 nan 8.310 nan 0.000 0.514 49 V N 0.599 120.559 119.914 0.077 0.000 2.795 49 V HA 0.085 4.205 4.120 0.000 0.000 0.243 49 V C 2.481 178.603 176.094 0.046 0.000 1.069 49 V CA 0.758 63.091 62.300 0.055 0.000 1.089 49 V CB -0.133 31.718 31.823 0.046 0.000 0.756 49 V HN 0.408 nan 8.190 nan 0.000 0.471 50 V N -0.152 119.803 119.914 0.069 0.000 2.307 50 V HA -0.255 3.865 4.120 0.000 0.000 0.245 50 V C 2.127 178.263 176.094 0.070 0.000 1.045 50 V CA 2.316 64.647 62.300 0.053 0.000 1.024 50 V CB -0.705 31.164 31.823 0.076 0.000 0.651 50 V HN 0.779 nan 8.190 nan 0.000 0.449 51 W N 2.099 123.362 121.300 -0.062 0.000 2.335 51 W HA -0.156 4.504 4.660 0.000 0.000 0.311 51 W C -0.566 175.906 176.519 -0.080 0.000 1.213 51 W CA 1.859 59.163 57.345 -0.068 0.000 1.274 51 W CB -1.412 28.020 29.460 -0.047 0.000 1.148 51 W HN 0.348 nan 8.180 nan 0.000 0.498 52 P HA -0.194 nan 4.420 nan 0.000 0.219 52 P C 1.847 178.946 177.300 -0.335 0.000 1.146 52 P CA 1.788 64.700 63.100 -0.313 0.000 0.808 52 P CB -0.420 31.220 31.700 -0.101 0.000 0.779 53 L N -1.563 119.479 121.223 -0.302 0.000 2.046 53 L HA -0.158 4.182 4.340 0.000 0.000 0.208 53 L C 2.342 178.851 176.870 -0.601 0.000 1.077 53 L CA 1.433 56.052 54.840 -0.369 0.000 0.747 53 L CB -0.690 41.172 42.059 -0.329 0.000 0.896 53 L HN -0.070 nan 8.230 nan 0.000 0.432 54 I N -0.909 119.260 120.570 -0.667 0.000 2.406 54 I HA -0.193 3.977 4.170 0.000 0.000 0.249 54 I C 2.652 178.480 176.117 -0.481 0.000 1.122 54 I CA 0.586 61.499 61.300 -0.645 0.000 1.431 54 I CB -0.125 37.640 38.000 -0.392 0.000 1.087 54 I HN 0.134 nan 8.210 nan 0.000 0.424 55 R N 1.632 121.664 120.500 -0.780 0.000 2.148 55 R HA -0.079 4.261 4.340 0.000 0.000 0.227 55 R C 1.168 177.295 176.300 -0.287 0.000 1.103 55 R CA 0.756 56.400 56.100 -0.761 0.000 0.983 55 R CB -0.359 29.196 30.300 -1.241 0.000 0.874 55 R HN -0.010 nan 8.270 nan 0.000 0.451 56 R N 0.770 121.148 120.500 -0.204 0.000 2.441 56 R HA 0.024 4.364 4.340 0.000 0.000 0.300 56 R C 0.280 176.610 176.300 0.051 0.000 1.284 56 R CA -0.060 56.017 56.100 -0.038 0.000 1.069 56 R CB -1.108 29.182 30.300 -0.017 0.000 1.087 56 R HN 0.168 nan 8.270 nan 0.000 0.519 57 F N 2.212 122.118 119.950 -0.073 0.000 2.234 57 F HA -0.132 4.396 4.527 0.001 0.000 0.299 57 F C 1.387 177.155 175.800 -0.053 0.000 1.087 57 F CA 1.864 59.826 58.000 -0.062 0.000 1.340 57 F CB 0.231 39.197 39.000 -0.056 0.000 1.031 57 F HN 0.663 nan 8.300 nan 0.000 0.500 58 D N -1.392 118.997 120.400 -0.019 0.000 2.349 58 D HA -0.088 4.552 4.640 0.000 0.000 0.224 58 D C 0.302 176.538 176.300 -0.107 0.000 1.029 58 D CA 0.278 54.222 54.000 -0.093 0.000 0.879 58 D CB -1.196 39.605 40.800 0.003 0.000 0.906 58 D HN 0.445 nan 8.370 nan 0.000 0.528 59 N N 0.379 119.022 118.700 -0.095 0.000 2.646 59 N HA 0.116 4.856 4.740 0.000 0.000 0.303 59 N C -1.954 173.476 175.510 -0.133 0.000 1.921 59 N CA -1.266 51.738 53.050 -0.077 0.000 0.872 59 N CB 1.070 39.573 38.487 0.027 0.000 1.327 59 N HN -0.109 nan 8.380 nan 0.000 0.492 60 P HA -0.153 nan 4.420 nan 0.000 0.222 60 P C 1.050 177.938 177.300 -0.687 0.000 1.147 60 P CA 0.857 63.596 63.100 -0.601 0.000 0.790 60 P CB 0.309 31.666 31.700 -0.572 0.000 0.780 61 E N 1.056 121.031 120.200 -0.375 0.000 2.267 61 E HA -0.179 4.171 4.350 0.000 0.000 0.197 61 E C 1.888 178.325 176.600 -0.271 0.000 0.998 61 E CA 0.704 56.923 56.400 -0.300 0.000 0.830 61 E CB -0.169 29.421 29.700 -0.183 0.000 0.751 61 E HN 0.243 nan 8.360 nan 0.000 0.491 62 R N -0.610 119.767 120.500 -0.206 0.000 2.189 62 R HA -0.153 4.187 4.340 0.000 0.000 0.223 62 R C 1.292 177.574 176.300 -0.030 0.000 1.092 62 R CA 1.526 57.569 56.100 -0.095 0.000 0.989 62 R CB -0.091 30.166 30.300 -0.072 0.000 0.876 62 R HN 0.400 nan 8.270 nan 0.000 0.457 63 Y N -2.187 118.002 120.300 -0.185 0.000 2.672 63 Y HA 0.470 5.020 4.550 0.000 0.000 0.252 63 Y C -0.432 175.339 175.900 -0.214 0.000 1.132 63 Y CA -0.922 57.071 58.100 -0.178 0.000 1.228 63 Y CB 0.402 38.789 38.460 -0.120 0.000 1.310 63 Y HN -0.327 nan 8.280 nan 0.000 0.549 64 K N 1.283 121.345 120.400 -0.564 0.000 2.316 64 K HA 0.348 4.669 4.320 0.000 0.000 0.251 64 K C -0.929 175.416 176.600 -0.425 0.000 0.934 64 K CA -0.919 55.098 56.287 -0.450 0.000 0.802 64 K CB 1.698 33.930 32.500 -0.448 0.000 1.171 64 K HN 0.138 nan 8.250 nan 0.000 0.426 65 H N 1.095 120.056 119.070 -0.182 0.000 2.546 65 H HA 0.163 4.720 4.556 0.000 0.000 0.365 65 H C 0.260 175.474 175.328 -0.191 0.000 1.220 65 H CA 0.148 55.985 56.048 -0.352 0.000 1.386 65 H CB 0.431 29.813 29.762 -0.634 0.000 1.510 65 H HN 0.621 nan 8.280 nan 0.000 0.591 66 F N -2.007 117.977 119.950 0.057 0.000 2.884 66 F HA -0.226 4.301 4.527 0.000 0.000 0.294 66 F C -0.003 175.768 175.800 -0.048 0.000 0.723 66 F CA 0.025 58.024 58.000 -0.002 0.000 1.294 66 F CB -2.110 36.887 39.000 -0.005 0.000 1.551 66 F HN 0.122 nan 8.300 nan 0.000 0.363 67 V N 0.912 120.837 119.914 0.019 0.000 2.383 67 V HA 0.200 4.320 4.120 0.000 0.000 0.275 67 V C 1.181 177.251 176.094 -0.040 0.000 1.036 67 V CA -0.234 62.042 62.300 -0.039 0.000 0.889 67 V CB 1.758 33.505 31.823 -0.126 0.000 0.985 67 V HN 0.284 nan 8.190 nan 0.000 0.459 68 K N 4.706 125.091 120.400 -0.024 0.000 2.168 68 K HA 0.210 4.530 4.320 0.000 0.000 0.201 68 K C 0.713 177.292 176.600 -0.036 0.000 1.049 68 K CA 0.466 56.740 56.287 -0.021 0.000 0.974 68 K CB 0.423 32.920 32.500 -0.004 0.000 0.792 68 K HN 0.820 nan 8.250 nan 0.000 0.463 69 R N -1.607 118.866 120.500 -0.045 0.000 2.728 69 R HA 0.449 4.789 4.340 0.000 0.000 0.274 69 R C -1.866 174.391 176.300 -0.071 0.000 1.030 69 R CA -1.096 54.973 56.100 -0.052 0.000 0.876 69 R CB 1.269 31.549 30.300 -0.034 0.000 1.259 69 R HN 0.073 nan 8.270 nan 0.000 0.468 70 C N 0.912 120.166 119.300 -0.075 0.000 3.090 70 C HA 0.778 5.238 4.460 0.000 0.000 0.347 70 C C -1.517 173.429 174.990 -0.074 0.000 1.147 70 C CA -0.388 58.571 59.018 -0.099 0.000 1.305 70 C CB 1.765 29.412 27.740 -0.156 0.000 1.692 70 C HN 1.033 nan 8.230 nan 0.000 0.506 71 R N 4.884 125.345 120.500 -0.065 0.000 2.707 71 R HA 0.713 5.053 4.340 0.000 0.000 0.272 71 R C -1.831 174.456 176.300 -0.023 0.000 1.011 71 R CA -0.925 55.154 56.100 -0.036 0.000 0.893 71 R CB 0.953 31.242 30.300 -0.018 0.000 1.233 71 R HN 0.654 nan 8.270 nan 0.000 0.464 72 L N 3.354 124.580 121.223 0.006 0.000 2.331 72 L HA 0.309 4.649 4.340 0.000 0.000 0.278 72 L C 1.434 178.328 176.870 0.039 0.000 1.106 72 L CA -0.398 54.469 54.840 0.044 0.000 0.824 72 L CB 1.130 43.231 42.059 0.070 0.000 1.142 72 L HN 0.759 nan 8.230 nan 0.000 0.443 73 I N -0.656 119.945 120.570 0.051 0.000 3.941 73 I HA 0.194 4.364 4.170 0.000 0.000 0.321 73 I C 0.517 176.662 176.117 0.047 0.000 1.284 73 I CA -0.022 61.304 61.300 0.043 0.000 1.226 73 I CB 0.547 38.572 38.000 0.042 0.000 1.045 73 I HN 0.573 nan 8.210 nan 0.000 0.420 74 S N 0.066 115.802 115.700 0.061 0.000 2.537 74 S HA 0.756 5.226 4.470 0.000 0.000 0.271 74 S C -0.170 174.464 174.600 0.057 0.000 1.148 74 S CA -0.137 58.094 58.200 0.052 0.000 0.868 74 S CB 1.366 64.595 63.200 0.049 0.000 1.115 74 S HN 1.179 nan 8.310 nan 0.000 0.461 75 G N 2.021 110.845 108.800 0.040 0.000 2.796 75 G HA2 0.075 4.036 3.960 0.000 0.000 0.571 75 G HA3 0.075 4.036 3.960 0.000 0.000 0.571 75 G C -0.463 174.460 174.900 0.039 0.000 1.370 75 G CA 0.377 45.496 45.100 0.033 0.000 0.856 75 G HN 1.627 nan 8.290 nan 0.000 0.538 76 D N -1.473 118.945 120.400 0.030 0.000 2.540 76 D HA 0.475 5.115 4.640 0.000 0.000 0.229 76 D C 1.510 177.833 176.300 0.039 0.000 1.250 76 D CA 1.013 55.032 54.000 0.031 0.000 0.817 76 D CB 0.235 41.045 40.800 0.017 0.000 1.060 76 D HN 2.195 nan 8.370 nan 0.000 0.508 77 G N -0.195 108.635 108.800 0.050 0.000 2.229 77 G HA2 -0.184 3.776 3.960 0.000 0.000 0.189 77 G HA3 -0.184 3.776 3.960 0.000 0.000 0.189 77 G C -0.256 174.635 174.900 -0.016 0.000 1.000 77 G CA -0.223 44.915 45.100 0.062 0.000 0.663 77 G HN 0.308 nan 8.290 nan 0.000 0.493 78 D N -0.335 120.039 120.400 -0.044 0.000 2.529 78 D HA 0.495 5.136 4.640 0.000 0.000 0.273 78 D C 0.817 177.039 176.300 -0.131 0.000 1.197 78 D CA -0.337 53.617 54.000 -0.077 0.000 1.070 78 D CB 1.370 42.144 40.800 -0.044 0.000 1.134 78 D HN 0.262 nan 8.370 nan 0.000 0.590 79 V N 0.181 120.023 119.914 -0.122 0.000 2.720 79 V HA 0.275 4.396 4.120 0.000 0.000 0.307 79 V C 1.386 177.424 176.094 -0.092 0.000 1.071 79 V CA 1.992 64.216 62.300 -0.126 0.000 1.199 79 V CB 0.239 32.012 31.823 -0.084 0.000 0.900 79 V HN 0.870 nan 8.190 nan 0.000 0.494 80 G N 3.902 112.643 108.800 -0.098 0.000 2.213 80 G HA2 -0.235 3.726 3.960 0.000 0.000 0.236 80 G HA3 -0.235 3.726 3.960 0.000 0.000 0.236 80 G C 0.444 175.319 174.900 -0.041 0.000 0.991 80 G CA 0.221 45.294 45.100 -0.044 0.000 0.629 80 G HN 1.120 nan 8.290 nan 0.000 0.517 81 S N -0.299 115.342 115.700 -0.098 0.000 2.568 81 S HA 0.475 4.946 4.470 0.000 0.000 0.282 81 S C 0.323 174.974 174.600 0.085 0.000 1.338 81 S CA 0.294 58.484 58.200 -0.015 0.000 1.045 81 S CB 1.959 65.155 63.200 -0.006 0.000 0.873 81 S HN 0.892 nan 8.310 nan 0.000 0.516 82 V N 3.885 123.909 119.914 0.183 0.000 2.531 82 V HA 0.498 4.618 4.120 0.000 0.000 0.301 82 V C 0.043 176.274 176.094 0.229 0.000 1.034 82 V CA -0.907 61.537 62.300 0.239 0.000 0.865 82 V CB 1.544 33.453 31.823 0.143 0.000 0.995 82 V HN 0.915 nan 8.190 nan 0.000 0.424 83 R N 2.758 123.391 120.500 0.222 0.000 2.664 83 R HA 0.747 5.087 4.340 0.000 0.000 0.286 83 R C -0.847 175.447 176.300 -0.011 0.000 0.967 83 R CA -0.782 55.328 56.100 0.016 0.000 0.933 83 R CB 2.253 32.397 30.300 -0.260 0.000 1.146 83 R HN 0.620 nan 8.270 nan 0.000 0.468 84 E N 2.109 122.293 120.200 -0.027 0.000 2.113 84 E HA 0.244 4.594 4.350 0.000 0.000 0.273 84 E C -0.939 175.624 176.600 -0.062 0.000 0.924 84 E CA -0.880 55.508 56.400 -0.019 0.000 0.764 84 E CB 2.286 31.988 29.700 0.004 0.000 1.104 84 E HN 0.305 nan 8.360 nan 0.000 0.406 85 V N 3.169 123.039 119.914 -0.074 0.000 2.398 85 V HA 0.213 4.333 4.120 0.000 0.000 0.286 85 V C 0.194 176.256 176.094 -0.054 0.000 1.026 85 V CA -0.657 61.583 62.300 -0.101 0.000 0.868 85 V CB 1.689 33.418 31.823 -0.156 0.000 0.982 85 V HN 0.648 nan 8.190 nan 0.000 0.443 86 T N 4.940 119.466 114.554 -0.046 0.000 2.728 86 T HA 0.479 4.829 4.350 0.000 0.000 0.296 86 T C -0.125 174.565 174.700 -0.016 0.000 0.940 86 T CA -0.157 61.932 62.100 -0.019 0.000 1.013 86 T CB 1.040 69.900 68.868 -0.014 0.000 0.912 86 T HN 0.376 nan 8.240 nan 0.000 0.484 87 V N 5.120 125.034 119.914 -0.001 0.000 2.547 87 V HA 0.452 4.572 4.120 0.000 0.000 0.299 87 V C -0.106 176.009 176.094 0.036 0.000 1.040 87 V CA -1.035 61.272 62.300 0.013 0.000 0.913 87 V CB 1.717 33.530 31.823 -0.015 0.000 0.992 87 V HN 0.682 nan 8.190 nan 0.000 0.449 88 I N 3.935 124.557 120.570 0.086 0.000 2.385 88 I HA 0.679 4.849 4.170 0.000 0.000 0.294 88 I C 0.442 176.593 176.117 0.057 0.000 0.988 88 I CA 0.461 61.822 61.300 0.102 0.000 1.265 88 I CB 1.510 39.613 38.000 0.172 0.000 1.388 88 I HN 0.957 nan 8.210 nan 0.000 0.480 89 S N 2.893 118.598 115.700 0.009 0.000 2.800 89 S HA 0.509 4.979 4.470 0.000 0.000 0.293 89 S C 0.714 175.297 174.600 -0.028 0.000 1.209 89 S CA -0.075 58.082 58.200 -0.071 0.000 0.884 89 S CB 0.917 64.055 63.200 -0.104 0.000 1.244 89 S HN 0.642 nan 8.310 nan 0.000 0.540 90 G N -0.081 108.688 108.800 -0.050 0.000 2.471 90 G HA2 0.181 4.141 3.960 0.000 0.000 0.219 90 G HA3 0.181 4.141 3.960 0.000 0.000 0.219 90 G C 0.437 175.323 174.900 -0.023 0.000 1.125 90 G CA 0.474 45.556 45.100 -0.029 0.000 0.775 90 G HN 0.539 nan 8.290 nan 0.000 0.548 91 L N 0.140 121.347 121.223 -0.027 0.000 2.431 91 L HA 0.371 4.711 4.340 0.000 0.000 0.260 91 L C -1.911 174.956 176.870 -0.005 0.000 1.098 91 L CA -2.215 52.615 54.840 -0.017 0.000 0.800 91 L CB 1.112 43.159 42.059 -0.020 0.000 1.210 91 L HN -0.133 nan 8.230 nan 0.000 0.465 92 P HA 0.023 nan 4.420 nan 0.000 0.268 92 P C -0.868 176.437 177.300 0.009 0.000 1.208 92 P CA -0.263 62.840 63.100 0.004 0.000 0.777 92 P CB 0.397 32.098 31.700 0.002 0.000 0.875 93 A N 1.872 124.700 122.820 0.013 0.000 2.565 93 A HA 0.364 4.684 4.320 0.000 0.000 0.237 93 A C 0.610 178.206 177.584 0.020 0.000 1.053 93 A CA 0.781 52.828 52.037 0.017 0.000 0.755 93 A CB -0.463 18.546 19.000 0.015 0.000 0.980 93 A HN 0.477 nan 8.150 nan 0.000 0.506 94 S N 0.258 115.975 115.700 0.029 0.000 2.661 94 S HA 0.755 5.225 4.470 0.000 0.000 0.285 94 S C -0.370 174.263 174.600 0.055 0.000 1.138 94 S CA -0.407 57.821 58.200 0.046 0.000 0.855 94 S CB 1.630 64.873 63.200 0.073 0.000 1.136 94 S HN 0.826 nan 8.310 nan 0.000 0.484 95 T N 2.082 116.685 114.554 0.081 0.000 2.794 95 T HA 0.545 4.895 4.350 0.000 0.000 0.280 95 T C -0.701 174.105 174.700 0.177 0.000 0.987 95 T CA -0.331 61.820 62.100 0.084 0.000 0.993 95 T CB 1.335 70.241 68.868 0.064 0.000 0.939 95 T HN 0.455 nan 8.240 nan 0.000 0.449 96 S N 2.549 118.301 115.700 0.087 0.000 2.433 96 S HA 0.478 4.948 4.470 0.000 0.000 0.310 96 S C -0.184 174.455 174.600 0.064 0.000 1.097 96 S CA -0.629 57.603 58.200 0.053 0.000 1.103 96 S CB 0.366 63.487 63.200 -0.131 0.000 0.992 96 S HN 0.643 nan 8.310 nan 0.000 0.469 97 T N 5.465 120.101 114.554 0.137 0.000 2.744 97 T HA 0.412 4.763 4.350 0.000 0.000 0.291 97 T C -0.621 174.174 174.700 0.158 0.000 0.957 97 T CA -0.477 61.696 62.100 0.122 0.000 1.002 97 T CB 0.692 69.638 68.868 0.130 0.000 0.919 97 T HN 0.671 nan 8.240 nan 0.000 0.468 98 E N 2.065 122.358 120.200 0.155 0.000 2.272 98 E HA 0.476 4.827 4.350 0.000 0.000 0.269 98 E C -0.529 176.305 176.600 0.390 0.000 0.877 98 E CA -0.877 55.682 56.400 0.267 0.000 0.755 98 E CB 2.607 32.383 29.700 0.127 0.000 1.192 98 E HN 0.344 nan 8.360 nan 0.000 0.422 99 R N 2.578 123.331 120.500 0.421 0.000 2.562 99 R HA 0.350 4.691 4.340 0.000 0.000 0.298 99 R C -1.191 175.241 176.300 0.220 0.000 0.961 99 R CA -0.933 55.346 56.100 0.298 0.000 0.881 99 R CB 0.912 31.322 30.300 0.182 0.000 1.159 99 R HN 0.359 nan 8.270 nan 0.000 0.450 100 L N 4.583 125.678 121.223 -0.214 0.000 2.407 100 L HA 0.167 4.508 4.340 0.000 0.000 0.282 100 L C 0.510 177.321 176.870 -0.098 0.000 1.110 100 L CA 0.661 55.247 54.840 -0.423 0.000 0.863 100 L CB 0.899 42.310 42.059 -1.079 0.000 1.207 100 L HN 0.762 nan 8.230 nan 0.000 0.454 101 E N 4.513 124.754 120.200 0.069 0.000 2.216 101 E HA 0.084 4.435 4.350 0.000 0.000 0.192 101 E C -0.503 176.219 176.600 0.202 0.000 0.973 101 E CA 0.631 57.106 56.400 0.124 0.000 0.851 101 E CB 0.435 30.223 29.700 0.146 0.000 0.804 101 E HN 0.496 nan 8.360 nan 0.000 0.477 102 F N -0.060 119.903 119.950 0.022 0.000 2.635 102 F HA 0.345 4.872 4.527 0.000 0.000 0.314 102 F C -1.772 174.064 175.800 0.060 0.000 1.119 102 F CA -0.833 57.189 58.000 0.036 0.000 1.000 102 F CB 1.347 40.376 39.000 0.048 0.000 1.278 102 F HN -0.376 nan 8.300 nan 0.000 0.446 103 V N 4.590 124.064 119.914 -0.733 0.000 2.808 103 V HA 0.429 4.550 4.120 0.000 0.000 0.308 103 V C -1.652 173.999 176.094 -0.739 0.000 1.099 103 V CA -0.689 61.324 62.300 -0.480 0.000 0.920 103 V CB 1.984 33.727 31.823 -0.132 0.000 1.014 103 V HN 0.695 nan 8.190 nan 0.000 0.425 104 D N 2.508 122.665 120.400 -0.406 0.000 2.469 104 D HA 0.310 4.950 4.640 0.000 0.000 0.251 104 D C 0.079 176.297 176.300 -0.137 0.000 1.173 104 D CA -0.292 53.573 54.000 -0.226 0.000 0.882 104 D CB 2.024 42.799 40.800 -0.041 0.000 1.129 104 D HN 0.500 nan 8.370 nan 0.000 0.549 105 D N 2.020 122.394 120.400 -0.044 0.000 2.269 105 D HA -0.094 4.546 4.640 0.000 0.000 0.208 105 D C 0.968 177.093 176.300 -0.292 0.000 0.963 105 D CA 0.701 54.683 54.000 -0.031 0.000 0.864 105 D CB 0.559 41.446 40.800 0.145 0.000 0.936 105 D HN 0.492 nan 8.370 nan 0.000 0.505 106 D N -0.284 119.985 120.400 -0.219 0.000 2.120 106 D HA -0.068 4.572 4.640 0.000 0.000 0.202 106 D C 1.592 177.642 176.300 -0.417 0.000 0.972 106 D CA 0.859 54.688 54.000 -0.286 0.000 0.837 106 D CB -0.312 40.348 40.800 -0.234 0.000 0.989 106 D HN 0.363 nan 8.370 nan 0.000 0.469 107 H N 0.200 119.114 119.070 -0.261 0.000 2.548 107 H HA 0.254 4.810 4.556 0.000 0.000 0.268 107 H C -0.049 174.990 175.328 -0.482 0.000 0.975 107 H CA 0.229 56.117 56.048 -0.267 0.000 1.195 107 H CB 0.187 29.875 29.762 -0.123 0.000 1.397 107 H HN -0.072 nan 8.280 nan 0.000 0.572 108 R N -0.195 119.866 120.500 -0.731 0.000 3.201 108 R HA -0.112 4.228 4.340 0.000 0.000 0.254 108 R C -1.412 174.387 176.300 -0.834 0.000 0.978 108 R CA 0.179 55.381 56.100 -1.498 0.000 0.661 108 R CB -2.153 27.454 30.300 -1.155 0.000 1.170 108 R HN 0.044 nan 8.270 nan 0.000 0.430 109 V N 1.568 121.206 119.914 -0.459 0.000 2.656 109 V HA 0.650 4.770 4.120 0.000 0.000 0.307 109 V C -0.011 176.257 176.094 0.291 0.000 1.051 109 V CA -0.806 61.447 62.300 -0.079 0.000 0.893 109 V CB 2.225 33.812 31.823 -0.394 0.000 0.999 109 V HN 0.313 nan 8.190 nan 0.000 0.426 110 L N 3.627 125.079 121.223 0.381 0.000 2.436 110 L HA 0.787 5.127 4.340 0.000 0.000 0.268 110 L C -0.575 176.504 176.870 0.348 0.000 0.974 110 L CA 0.196 55.261 54.840 0.376 0.000 0.826 110 L CB 2.299 44.561 42.059 0.340 0.000 1.291 110 L HN 0.706 nan 8.230 nan 0.000 0.406 111 S N 4.399 120.309 115.700 0.351 0.000 2.500 111 S HA 0.774 5.244 4.470 0.000 0.000 0.301 111 S C -0.994 173.798 174.600 0.320 0.000 1.092 111 S CA -0.492 57.871 58.200 0.273 0.000 1.030 111 S CB 1.511 64.843 63.200 0.220 0.000 1.031 111 S HN 0.529 nan 8.310 nan 0.000 0.483 112 F N 0.772 120.835 119.950 0.188 0.000 2.629 112 F HA 0.885 5.412 4.527 0.000 0.000 0.316 112 F C -0.760 175.145 175.800 0.176 0.000 1.081 112 F CA -1.282 56.844 58.000 0.209 0.000 0.954 112 F CB 1.409 40.631 39.000 0.370 0.000 1.337 112 F HN 0.624 nan 8.300 nan 0.000 0.474 113 R N 1.274 121.992 120.500 0.364 0.000 2.771 113 R HA 0.786 5.126 4.340 0.000 0.000 0.274 113 R C -2.202 174.335 176.300 0.394 0.000 0.987 113 R CA -1.094 55.131 56.100 0.207 0.000 0.908 113 R CB 1.815 32.185 30.300 0.116 0.000 1.213 113 R HN 0.606 nan 8.270 nan 0.000 0.468 114 V N 2.437 122.554 119.914 0.339 0.000 2.488 114 V HA 0.172 4.292 4.120 0.000 0.000 0.277 114 V C -0.019 176.217 176.094 0.236 0.000 1.046 114 V CA -0.520 61.964 62.300 0.308 0.000 0.986 114 V CB 1.408 33.391 31.823 0.267 0.000 0.989 114 V HN 0.506 nan 8.190 nan 0.000 0.475 115 V N 5.975 126.021 119.914 0.220 0.000 2.333 115 V HA 0.687 4.807 4.120 0.000 0.000 0.274 115 V C 1.055 177.253 176.094 0.172 0.000 1.028 115 V CA 0.646 63.051 62.300 0.174 0.000 0.851 115 V CB 0.114 32.026 31.823 0.149 0.000 1.000 115 V HN 1.258 nan 8.190 nan 0.000 0.456 116 G N 4.373 113.262 108.800 0.148 0.000 2.582 116 G HA2 0.240 4.201 3.960 0.000 0.000 0.288 116 G HA3 0.240 4.201 3.960 0.000 0.000 0.288 116 G C 0.622 175.591 174.900 0.114 0.000 1.247 116 G CA -0.095 45.071 45.100 0.110 0.000 0.972 116 G HN 2.442 nan 8.290 nan 0.000 0.557 117 G N -2.456 106.331 108.800 -0.022 0.000 2.710 117 G HA2 0.315 4.275 3.960 0.000 0.000 0.668 117 G HA3 0.315 4.275 3.960 0.000 0.000 0.668 117 G C -0.185 174.470 174.900 -0.409 0.000 1.320 117 G CA 0.706 45.628 45.100 -0.297 0.000 0.860 117 G HN 1.435 nan 8.290 nan 0.000 0.538 118 E N 0.746 120.594 120.200 -0.587 0.000 2.939 118 E HA 0.227 4.578 4.350 0.000 0.000 0.215 118 E C 0.235 176.670 176.600 -0.275 0.000 1.025 118 E CA -0.114 56.102 56.400 -0.307 0.000 1.259 118 E CB 0.015 29.614 29.700 -0.169 0.000 1.228 118 E HN 0.646 nan 8.360 nan 0.000 0.443 119 H N -0.365 118.716 119.070 0.018 0.000 2.505 119 H HA 0.280 4.836 4.556 0.000 0.000 0.351 119 H C 1.470 176.805 175.328 0.011 0.000 1.151 119 H CA -0.458 55.596 56.048 0.011 0.000 1.339 119 H CB 1.717 31.489 29.762 0.017 0.000 1.483 119 H HN -0.035 nan 8.280 nan 0.000 0.558 120 R N 1.410 121.981 120.500 0.117 0.000 2.081 120 R HA -0.031 4.309 4.340 0.000 0.000 0.235 120 R C -0.168 176.182 176.300 0.083 0.000 1.131 120 R CA 0.924 57.060 56.100 0.060 0.000 0.960 120 R CB -0.113 30.193 30.300 0.010 0.000 0.856 120 R HN 0.548 nan 8.270 nan 0.000 0.436 121 L N 2.843 124.130 121.223 0.107 0.000 2.295 121 L HA 0.234 4.575 4.340 0.000 0.000 0.288 121 L C -0.384 176.581 176.870 0.157 0.000 1.079 121 L CA -0.157 54.752 54.840 0.115 0.000 0.830 121 L CB 1.286 43.401 42.059 0.093 0.000 1.200 121 L HN 0.094 nan 8.230 nan 0.000 0.438 122 K N 3.006 123.499 120.400 0.155 0.000 2.118 122 K HA 0.362 4.682 4.320 0.000 0.000 0.254 122 K C 0.181 176.885 176.600 0.174 0.000 0.961 122 K CA -0.917 55.472 56.287 0.170 0.000 0.876 122 K CB 0.913 33.487 32.500 0.123 0.000 1.077 122 K HN 0.439 nan 8.250 nan 0.000 0.440 123 N N 1.062 119.868 118.700 0.176 0.000 2.735 123 N HA -0.248 4.492 4.740 0.000 0.000 0.248 123 N C -1.053 174.552 175.510 0.158 0.000 1.083 123 N CA 0.733 53.871 53.050 0.147 0.000 0.703 123 N CB -1.433 37.116 38.487 0.104 0.000 1.005 123 N HN 0.565 nan 8.380 nan 0.000 0.550 124 Y N 1.482 121.822 120.300 0.067 0.000 2.526 124 Y HA 0.193 4.743 4.550 0.000 0.000 0.330 124 Y C 0.496 176.391 175.900 -0.009 0.000 1.156 124 Y CA 0.482 58.604 58.100 0.036 0.000 1.419 124 Y CB 0.575 39.042 38.460 0.011 0.000 1.250 124 Y HN -0.015 nan 8.280 nan 0.000 0.540 125 K N 4.260 124.308 120.400 -0.588 0.000 2.468 125 K HA 0.564 4.884 4.320 0.000 0.000 0.252 125 K C -1.271 174.898 176.600 -0.719 0.000 0.932 125 K CA -0.932 55.050 56.287 -0.508 0.000 0.794 125 K CB 1.967 34.336 32.500 -0.218 0.000 1.241 125 K HN 0.620 nan 8.250 nan 0.000 0.428 126 S N 0.131 115.408 115.700 -0.705 0.000 2.569 126 S HA 0.710 5.180 4.470 0.000 0.000 0.280 126 S C -1.008 173.491 174.600 -0.169 0.000 1.111 126 S CA -0.721 57.224 58.200 -0.425 0.000 0.887 126 S CB 1.691 64.672 63.200 -0.366 0.000 1.095 126 S HN 0.209 nan 8.310 nan 0.000 0.476 127 V N 1.968 121.894 119.914 0.020 0.000 2.531 127 V HA 0.642 4.762 4.120 0.000 0.000 0.301 127 V C -0.472 175.781 176.094 0.265 0.000 1.034 127 V CA -0.428 61.941 62.300 0.114 0.000 0.865 127 V CB 1.770 33.610 31.823 0.027 0.000 0.995 127 V HN 1.054 nan 8.190 nan 0.000 0.424 128 T N 3.335 118.055 114.554 0.276 0.000 2.824 128 T HA 0.611 4.962 4.350 0.000 0.000 0.282 128 T C -0.158 174.706 174.700 0.272 0.000 0.993 128 T CA -0.526 61.765 62.100 0.319 0.000 0.967 128 T CB 1.576 70.624 68.868 0.299 0.000 0.960 128 T HN 0.859 nan 8.240 nan 0.000 0.441 129 S N 1.527 117.400 115.700 0.288 0.000 2.536 129 S HA 0.814 5.284 4.470 0.000 0.000 0.298 129 S C -0.818 173.864 174.600 0.137 0.000 1.083 129 S CA -0.765 57.526 58.200 0.153 0.000 0.995 129 S CB 1.511 64.816 63.200 0.174 0.000 1.058 129 S HN 0.423 nan 8.310 nan 0.000 0.488 130 V N 2.602 122.544 119.914 0.047 0.000 2.407 130 V HA 0.522 4.643 4.120 0.000 0.000 0.291 130 V C -0.907 175.177 176.094 -0.018 0.000 1.018 130 V CA -0.652 61.681 62.300 0.056 0.000 0.842 130 V CB 1.031 32.920 31.823 0.110 0.000 0.996 130 V HN 0.962 nan 8.190 nan 0.000 0.426 131 N N 2.654 121.371 118.700 0.029 0.000 2.258 131 N HA 0.471 5.211 4.740 0.000 0.000 0.299 131 N C -0.931 174.539 175.510 -0.067 0.000 1.047 131 N CA -0.681 52.339 53.050 -0.051 0.000 0.814 131 N CB 2.462 40.925 38.487 -0.038 0.000 1.413 131 N HN 0.784 nan 8.380 nan 0.000 0.478 132 E N 1.619 121.685 120.200 -0.225 0.000 2.231 132 E HA 0.420 4.771 4.350 0.000 0.000 0.277 132 E C -1.235 175.065 176.600 -0.501 0.000 0.999 132 E CA -0.428 55.841 56.400 -0.219 0.000 0.827 132 E CB 0.808 30.410 29.700 -0.162 0.000 1.101 132 E HN 0.355 nan 8.360 nan 0.000 0.393 133 F N 3.377 123.050 119.950 -0.462 0.000 2.507 133 F HA 0.341 4.868 4.527 0.001 0.000 0.325 133 F C -0.548 175.029 175.800 -0.371 0.000 1.116 133 F CA -1.096 56.584 58.000 -0.533 0.000 0.930 133 F CB 1.458 39.818 39.000 -1.067 0.000 1.146 133 F HN 0.319 nan 8.300 nan 0.000 0.447 134 L N 4.223 125.424 121.223 -0.036 0.000 2.287 134 L HA 0.538 4.878 4.340 0.000 0.000 0.287 134 L C -0.896 176.037 176.870 0.105 0.000 1.022 134 L CA -0.619 54.238 54.840 0.029 0.000 0.814 134 L CB 0.670 42.729 42.059 -0.000 0.000 1.217 134 L HN 0.411 nan 8.230 nan 0.000 0.420 135 N N 3.892 122.686 118.700 0.156 0.000 2.411 135 N HA 0.181 4.921 4.740 0.000 0.000 0.259 135 N C 0.620 176.192 175.510 0.103 0.000 1.103 135 N CA -0.309 52.841 53.050 0.167 0.000 0.954 135 N CB 0.974 39.583 38.487 0.204 0.000 1.085 135 N HN 0.556 nan 8.380 nan 0.000 0.485 136 Q N 0.935 120.787 119.800 0.086 0.000 2.224 136 Q HA -0.103 4.237 4.340 0.000 0.000 0.203 136 Q C 0.334 176.365 176.000 0.052 0.000 0.970 136 Q CA 1.212 57.050 55.803 0.059 0.000 0.865 136 Q CB 0.201 28.969 28.738 0.051 0.000 0.922 136 Q HN 0.588 nan 8.270 nan 0.000 0.445 137 D N -0.145 120.289 120.400 0.057 0.000 2.103 137 D HA -0.075 4.566 4.640 0.000 0.000 0.199 137 D C 1.912 178.238 176.300 0.043 0.000 0.978 137 D CA 1.713 55.739 54.000 0.045 0.000 0.829 137 D CB 0.086 40.912 40.800 0.043 0.000 0.981 137 D HN 0.275 nan 8.370 nan 0.000 0.464 138 S N -1.418 114.315 115.700 0.055 0.000 2.497 138 S HA 0.310 4.780 4.470 0.000 0.000 0.218 138 S C 1.812 176.444 174.600 0.053 0.000 1.023 138 S CA 0.719 58.949 58.200 0.050 0.000 0.913 138 S CB 0.980 64.213 63.200 0.055 0.000 0.800 138 S HN 0.292 nan 8.310 nan 0.000 0.505 139 G N 1.667 110.505 108.800 0.063 0.000 2.184 139 G HA2 -0.235 3.725 3.960 0.000 0.000 0.264 139 G HA3 -0.235 3.725 3.960 0.000 0.000 0.264 139 G C 0.039 174.982 174.900 0.072 0.000 0.975 139 G CA 0.301 45.435 45.100 0.058 0.000 0.642 139 G HN 0.485 nan 8.290 nan 0.000 0.536 140 K N 0.376 120.835 120.400 0.098 0.000 2.168 140 K HA 0.585 4.905 4.320 0.000 0.000 0.258 140 K C 0.780 177.481 176.600 0.168 0.000 1.010 140 K CA 0.170 56.535 56.287 0.129 0.000 0.929 140 K CB 1.851 34.440 32.500 0.149 0.000 0.998 140 K HN 0.913 nan 8.250 nan 0.000 0.479 141 V N -0.502 119.515 119.914 0.172 0.000 2.815 141 V HA 0.780 4.900 4.120 0.000 0.000 0.314 141 V C -0.931 175.326 176.094 0.272 0.000 1.064 141 V CA -0.795 61.599 62.300 0.157 0.000 0.952 141 V CB 1.289 33.155 31.823 0.072 0.000 1.020 141 V HN 0.848 nan 8.190 nan 0.000 0.439 142 Y N -0.092 120.271 120.300 0.105 0.000 2.689 142 Y HA 0.906 5.456 4.550 0.001 0.000 0.333 142 Y C -0.573 175.378 175.900 0.085 0.000 1.190 142 Y CA -0.930 57.185 58.100 0.026 0.000 1.063 142 Y CB 1.340 39.703 38.460 -0.161 0.000 1.294 142 Y HN 0.642 nan 8.280 nan 0.000 0.466 143 T N 1.622 116.283 114.554 0.178 0.000 2.876 143 T HA 0.614 4.965 4.350 0.000 0.000 0.289 143 T C -1.453 173.372 174.700 0.209 0.000 1.014 143 T CA -0.686 61.501 62.100 0.144 0.000 0.986 143 T CB 1.736 70.664 68.868 0.099 0.000 1.021 143 T HN 0.589 nan 8.240 nan 0.000 0.458 144 V N 3.423 123.485 119.914 0.245 0.000 2.357 144 V HA 0.418 4.538 4.120 0.000 0.000 0.284 144 V C -0.154 176.032 176.094 0.153 0.000 1.018 144 V CA -0.733 61.681 62.300 0.190 0.000 0.841 144 V CB 1.607 33.559 31.823 0.216 0.000 0.991 144 V HN 0.707 nan 8.190 nan 0.000 0.437 145 V N 6.889 126.868 119.914 0.108 0.000 2.407 145 V HA 0.452 4.572 4.120 0.000 0.000 0.278 145 V C -0.067 176.071 176.094 0.074 0.000 1.037 145 V CA -0.400 61.962 62.300 0.103 0.000 0.900 145 V CB 1.469 33.351 31.823 0.099 0.000 0.983 145 V HN 0.618 nan 8.190 nan 0.000 0.459 146 L N 4.779 126.038 121.223 0.061 0.000 2.313 146 L HA 0.661 5.001 4.340 0.000 0.000 0.283 146 L C -0.181 176.674 176.870 -0.024 0.000 1.013 146 L CA -0.286 54.508 54.840 -0.078 0.000 0.816 146 L CB 1.758 43.645 42.059 -0.287 0.000 1.236 146 L HN 0.676 nan 8.230 nan 0.000 0.419 147 E N 2.536 122.729 120.200 -0.012 0.000 2.244 147 E HA 0.430 4.781 4.350 0.000 0.000 0.260 147 E C -1.165 175.499 176.600 0.107 0.000 0.884 147 E CA -0.437 56.040 56.400 0.128 0.000 0.777 147 E CB 1.649 31.461 29.700 0.187 0.000 1.197 147 E HN 0.631 nan 8.360 nan 0.000 0.416 148 S N 3.191 118.997 115.700 0.177 0.000 2.578 148 S HA 0.717 5.187 4.470 0.000 0.000 0.301 148 S C -0.776 173.876 174.600 0.088 0.000 1.091 148 S CA -0.711 57.547 58.200 0.097 0.000 1.032 148 S CB 0.846 64.152 63.200 0.175 0.000 1.064 148 S HN 0.549 nan 8.310 nan 0.000 0.508 149 Y N -1.503 118.763 120.300 -0.057 0.000 2.615 149 Y HA 0.859 5.410 4.550 0.000 0.000 0.341 149 Y C -0.955 174.843 175.900 -0.169 0.000 1.089 149 Y CA -1.058 56.915 58.100 -0.212 0.000 1.049 149 Y CB 1.223 39.543 38.460 -0.234 0.000 1.296 149 Y HN 0.628 nan 8.280 nan 0.000 0.470 150 T N 2.210 116.747 114.554 -0.029 0.000 2.893 150 T HA 0.654 5.004 4.350 0.000 0.000 0.293 150 T C -1.715 173.057 174.700 0.120 0.000 1.027 150 T CA -0.733 61.383 62.100 0.028 0.000 0.988 150 T CB 1.709 70.563 68.868 -0.023 0.000 1.043 150 T HN 0.834 nan 8.240 nan 0.000 0.461 151 V N 1.765 121.812 119.914 0.220 0.000 3.048 151 V HA 0.420 4.540 4.120 0.000 0.000 0.303 151 V C -1.560 174.639 176.094 0.176 0.000 1.214 151 V CA -0.926 61.518 62.300 0.240 0.000 0.984 151 V CB 2.457 34.504 31.823 0.373 0.000 1.054 151 V HN 0.892 nan 8.190 nan 0.000 0.430 152 D N 3.904 124.392 120.400 0.148 0.000 2.382 152 D HA 0.371 5.011 4.640 0.000 0.000 0.245 152 D C 0.126 176.492 176.300 0.110 0.000 1.120 152 D CA 0.449 54.516 54.000 0.112 0.000 0.890 152 D CB 1.031 41.888 40.800 0.095 0.000 1.201 152 D HN 0.477 nan 8.370 nan 0.000 0.433 153 I N 3.898 124.521 120.570 0.088 0.000 2.379 153 I HA 0.130 4.300 4.170 0.000 0.000 0.290 153 I C -1.904 174.248 176.117 0.057 0.000 1.063 153 I CA -1.677 59.668 61.300 0.075 0.000 1.351 153 I CB 0.465 38.502 38.000 0.062 0.000 1.410 153 I HN 0.055 nan 8.210 nan 0.000 0.505 154 P HA 0.006 nan 4.420 nan 0.000 0.269 154 P C -0.385 176.928 177.300 0.022 0.000 1.209 154 P CA -0.332 62.788 63.100 0.034 0.000 0.776 154 P CB 0.481 32.192 31.700 0.019 0.000 0.876 155 E N 1.420 121.631 120.200 0.018 0.000 2.480 155 E HA 0.261 4.612 4.350 0.000 0.000 0.258 155 E C 1.320 177.922 176.600 0.004 0.000 0.984 155 E CA 1.590 57.997 56.400 0.012 0.000 0.930 155 E CB -0.766 28.940 29.700 0.010 0.000 0.936 155 E HN 0.702 nan 8.360 nan 0.000 0.466 156 G N 3.530 112.332 108.800 0.004 0.000 2.213 156 G HA2 -0.282 3.678 3.960 0.000 0.000 0.236 156 G HA3 -0.282 3.678 3.960 0.000 0.000 0.236 156 G C 0.245 175.142 174.900 -0.005 0.000 0.991 156 G CA 0.074 45.173 45.100 -0.003 0.000 0.629 156 G HN 0.583 nan 8.290 nan 0.000 0.517 157 N N 0.942 119.642 118.700 0.000 0.000 2.434 157 N HA 0.638 5.378 4.740 0.000 0.000 0.266 157 N C 0.580 176.098 175.510 0.013 0.000 1.223 157 N CA 0.601 53.652 53.050 0.002 0.000 0.972 157 N CB 1.062 39.554 38.487 0.007 0.000 1.207 157 N HN 0.527 nan 8.380 nan 0.000 0.525 158 T N -3.393 111.171 114.554 0.017 0.000 2.952 158 T HA 0.293 4.644 4.350 0.000 0.000 0.286 158 T C 0.941 175.664 174.700 0.038 0.000 1.024 158 T CA -0.701 61.414 62.100 0.025 0.000 1.029 158 T CB 1.620 70.500 68.868 0.021 0.000 1.094 158 T HN 0.536 nan 8.240 nan 0.000 0.515 159 E N 0.577 120.800 120.200 0.038 0.000 2.051 159 E HA -0.220 4.130 4.350 0.000 0.000 0.192 159 E C 1.991 178.622 176.600 0.053 0.000 0.991 159 E CA 1.606 58.034 56.400 0.046 0.000 0.799 159 E CB -0.004 29.716 29.700 0.034 0.000 0.748 159 E HN 0.826 nan 8.360 nan 0.000 0.449 160 E N 0.547 120.771 120.200 0.041 0.000 2.107 160 E HA -0.208 4.142 4.350 0.000 0.000 0.191 160 E C 1.345 177.981 176.600 0.060 0.000 0.982 160 E CA 1.191 57.617 56.400 0.042 0.000 0.809 160 E CB -0.263 29.454 29.700 0.029 0.000 0.756 160 E HN 0.330 nan 8.360 nan 0.000 0.459 161 D N 0.933 121.367 120.400 0.057 0.000 2.194 161 D HA -0.035 4.605 4.640 0.000 0.000 0.204 161 D C 1.783 178.148 176.300 0.107 0.000 0.964 161 D CA 1.385 55.426 54.000 0.067 0.000 0.846 161 D CB -0.174 40.648 40.800 0.036 0.000 0.962 161 D HN 0.198 nan 8.370 nan 0.000 0.490 162 T N 1.075 115.693 114.554 0.106 0.000 2.746 162 T HA -0.146 4.204 4.350 0.000 0.000 0.267 162 T C 1.876 176.700 174.700 0.207 0.000 1.039 162 T CA 1.057 63.251 62.100 0.156 0.000 1.142 162 T CB 0.063 69.009 68.868 0.130 0.000 0.866 162 T HN 0.145 nan 8.240 nan 0.000 0.444 163 K N 0.375 120.880 120.400 0.175 0.000 2.057 163 K HA -0.098 4.223 4.320 0.000 0.000 0.207 163 K C 2.361 179.068 176.600 0.177 0.000 1.049 163 K CA 1.255 57.666 56.287 0.207 0.000 0.931 163 K CB -0.209 32.365 32.500 0.124 0.000 0.714 163 K HN 0.143 nan 8.250 nan 0.000 0.440 164 M N 0.548 120.230 119.600 0.137 0.000 2.117 164 M HA -0.131 4.349 4.480 0.000 0.000 0.262 164 M C 1.733 178.113 176.300 0.133 0.000 1.065 164 M CA 1.444 56.814 55.300 0.117 0.000 1.114 164 M CB -0.618 32.041 32.600 0.098 0.000 1.361 164 M HN 0.260 nan 8.290 nan 0.000 0.408 165 F N -0.212 119.748 119.950 0.017 0.000 2.075 165 F HA -0.130 4.397 4.527 0.000 0.000 0.297 165 F C 1.876 177.654 175.800 -0.036 0.000 1.113 165 F CA 1.906 59.897 58.000 -0.015 0.000 1.218 165 F CB -0.824 38.155 39.000 -0.034 0.000 0.984 165 F HN -0.006 nan 8.300 nan 0.000 0.472 166 V N 0.612 120.400 119.914 -0.210 0.000 2.358 166 V HA -0.271 3.849 4.120 0.000 0.000 0.246 166 V C 2.107 178.033 176.094 -0.280 0.000 1.047 166 V CA 2.076 64.114 62.300 -0.437 0.000 1.035 166 V CB -0.854 30.674 31.823 -0.491 0.000 0.658 166 V HN 0.250 nan 8.190 nan 0.000 0.452 167 D N 0.284 120.683 120.400 -0.003 0.000 2.133 167 D HA -0.159 4.481 4.640 0.000 0.000 0.195 167 D C 2.308 178.607 176.300 -0.002 0.000 0.997 167 D CA 2.039 56.098 54.000 0.099 0.000 0.840 167 D CB -0.422 40.451 40.800 0.121 0.000 0.947 167 D HN 0.412 nan 8.370 nan 0.000 0.452 168 T N 0.028 114.544 114.554 -0.065 0.000 2.777 168 T HA -0.069 4.282 4.350 0.000 0.000 0.266 168 T C 2.237 176.882 174.700 -0.092 0.000 1.040 168 T CA 0.713 62.778 62.100 -0.058 0.000 1.141 168 T CB -0.310 68.532 68.868 -0.043 0.000 0.868 168 T HN -0.029 nan 8.240 nan 0.000 0.444 169 V N 1.294 121.065 119.914 -0.237 0.000 2.295 169 V HA -0.142 3.978 4.120 0.000 0.000 0.246 169 V C 2.677 178.733 176.094 -0.062 0.000 1.049 169 V CA 1.274 63.458 62.300 -0.193 0.000 1.024 169 V CB -0.729 30.837 31.823 -0.429 0.000 0.648 169 V HN 0.297 nan 8.190 nan 0.000 0.447 170 V N 0.127 119.996 119.914 -0.075 0.000 2.287 170 V HA -0.292 3.828 4.120 0.000 0.000 0.248 170 V C 2.509 178.651 176.094 0.080 0.000 1.053 170 V CA 2.397 64.719 62.300 0.037 0.000 1.027 170 V CB -0.696 31.181 31.823 0.090 0.000 0.646 170 V HN 0.530 nan 8.190 nan 0.000 0.447 171 K N 0.420 120.857 120.400 0.062 0.000 2.063 171 K HA -0.135 4.185 4.320 0.000 0.000 0.208 171 K C 1.895 178.543 176.600 0.080 0.000 1.048 171 K CA 1.687 58.015 56.287 0.069 0.000 0.928 171 K CB -0.656 31.874 32.500 0.051 0.000 0.713 171 K HN 0.421 nan 8.250 nan 0.000 0.442 172 L N 0.646 121.917 121.223 0.081 0.000 2.046 172 L HA -0.212 4.128 4.340 0.000 0.000 0.208 172 L C 1.945 178.935 176.870 0.199 0.000 1.077 172 L CA 1.299 56.215 54.840 0.127 0.000 0.747 172 L CB -0.582 41.540 42.059 0.105 0.000 0.896 172 L HN 0.257 nan 8.230 nan 0.000 0.432 173 N N 0.004 118.805 118.700 0.168 0.000 2.188 173 N HA -0.104 4.636 4.740 0.000 0.000 0.184 173 N C 1.936 177.520 175.510 0.124 0.000 1.018 173 N CA 1.086 54.207 53.050 0.118 0.000 0.858 173 N CB -0.267 38.280 38.487 0.101 0.000 0.989 173 N HN 0.283 nan 8.380 nan 0.000 0.426 174 L N 1.017 122.319 121.223 0.130 0.000 2.083 174 L HA -0.162 4.178 4.340 0.000 0.000 0.209 174 L C 2.243 179.168 176.870 0.091 0.000 1.083 174 L CA 1.092 56.001 54.840 0.116 0.000 0.752 174 L CB -0.385 41.736 42.059 0.104 0.000 0.899 174 L HN 0.215 nan 8.230 nan 0.000 0.433 175 Q N -0.067 119.788 119.800 0.091 0.000 2.119 175 Q HA -0.245 4.096 4.340 0.000 0.000 0.201 175 Q C 2.223 178.268 176.000 0.075 0.000 0.972 175 Q CA 1.425 57.276 55.803 0.081 0.000 0.847 175 Q CB -0.063 28.726 28.738 0.085 0.000 0.903 175 Q HN 0.379 nan 8.270 nan 0.000 0.433 176 K N 0.665 121.107 120.400 0.070 0.000 2.097 176 K HA -0.163 4.157 4.320 0.000 0.000 0.205 176 K C 2.046 178.658 176.600 0.020 0.000 1.050 176 K CA 0.627 56.912 56.287 -0.003 0.000 0.938 176 K CB -0.052 32.310 32.500 -0.230 0.000 0.718 176 K HN 0.086 nan 8.250 nan 0.000 0.442 177 L N 0.959 122.223 121.223 0.068 0.000 2.042 177 L HA -0.088 4.252 4.340 0.000 0.000 0.210 177 L C 2.093 178.985 176.870 0.036 0.000 1.076 177 L CA 2.367 57.249 54.840 0.070 0.000 0.749 177 L CB -1.060 41.038 42.059 0.066 0.000 0.893 177 L HN 0.279 nan 8.230 nan 0.000 0.432 178 G N -1.139 107.689 108.800 0.047 0.000 2.446 178 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 178 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 178 G C 1.538 176.464 174.900 0.044 0.000 1.168 178 G CA 1.128 46.257 45.100 0.048 0.000 0.771 178 G HN 0.346 nan 8.290 nan 0.000 0.551 179 V N 1.517 121.454 119.914 0.038 0.000 2.343 179 V HA -0.125 3.995 4.120 0.000 0.000 0.247 179 V C 3.324 179.430 176.094 0.021 0.000 1.051 179 V CA 2.036 64.354 62.300 0.030 0.000 1.036 179 V CB -0.845 30.993 31.823 0.025 0.000 0.654 179 V HN 0.489 nan 8.190 nan 0.000 0.451 180 A N 0.005 122.833 122.820 0.012 0.000 1.902 180 A HA -0.104 4.216 4.320 0.000 0.000 0.217 180 A C 2.391 179.979 177.584 0.006 0.000 1.181 180 A CA 2.075 54.113 52.037 0.002 0.000 0.623 180 A CB -0.766 18.231 19.000 -0.004 0.000 0.818 180 A HN 0.573 nan 8.150 nan 0.000 0.443 181 A N -0.549 122.278 122.820 0.012 0.000 2.015 181 A HA -0.019 4.301 4.320 0.000 0.000 0.219 181 A C 2.277 179.882 177.584 0.036 0.000 1.163 181 A CA 2.202 54.251 52.037 0.019 0.000 0.646 181 A CB -0.995 18.020 19.000 0.024 0.000 0.806 181 A HN 0.753 nan 8.150 nan 0.000 0.448 182 T N -3.640 110.939 114.554 0.043 0.000 3.065 182 T HA 0.117 4.467 4.350 0.000 0.000 0.252 182 T C 1.322 176.045 174.700 0.038 0.000 1.099 182 T CA 1.341 63.472 62.100 0.052 0.000 1.063 182 T CB 0.007 68.915 68.868 0.067 0.000 0.948 182 T HN 0.741 nan 8.240 nan 0.000 0.506 183 S N -0.503 115.214 115.700 0.028 0.000 2.617 183 S HA 0.632 5.103 4.470 0.000 0.000 0.278 183 S C 0.584 175.194 174.600 0.016 0.000 1.082 183 S CA -0.033 58.180 58.200 0.022 0.000 1.228 183 S CB -0.042 63.169 63.200 0.019 0.000 1.130 183 S HN 0.676 nan 8.310 nan 0.000 0.621 184 A N 2.562 125.390 122.820 0.013 0.000 2.282 184 A HA 0.824 5.144 4.320 0.000 0.000 0.319 184 A C -2.710 174.883 177.584 0.015 0.000 1.121 184 A CA -1.593 50.450 52.037 0.010 0.000 0.836 184 A CB -0.470 18.530 19.000 0.000 0.000 1.146 184 A HN 0.330 nan 8.150 nan 0.000 0.494 185 P HA 0.200 nan 4.420 nan 0.000 0.269 185 P C -0.177 177.146 177.300 0.038 0.000 1.209 185 P CA 0.188 63.306 63.100 0.031 0.000 0.776 185 P CB 0.299 32.021 31.700 0.037 0.000 0.876 186 M N 1.368 120.993 119.600 0.043 0.000 2.232 186 M HA 0.064 4.544 4.480 0.000 0.000 0.321 186 M C 0.758 177.129 176.300 0.119 0.000 1.101 186 M CA 0.024 55.357 55.300 0.055 0.000 1.181 186 M CB -0.001 32.626 32.600 0.046 0.000 1.432 186 M HN 0.380 nan 8.290 nan 0.000 0.457 187 H N 1.966 121.029 119.070 -0.012 0.000 2.964 187 H HA -0.024 4.532 4.556 0.000 0.000 0.328 187 H C 0.533 175.855 175.328 -0.011 0.000 1.030 187 H CA 0.412 56.451 56.048 -0.014 0.000 1.445 187 H CB 0.353 30.101 29.762 -0.022 0.000 1.449 187 H HN 0.598 nan 8.280 nan 0.000 0.581 188 D N 1.709 122.097 120.400 -0.020 0.000 2.239 188 D HA -0.181 4.459 4.640 0.000 0.000 0.202 188 D C 0.674 176.949 176.300 -0.042 0.000 0.993 188 D CA 1.293 55.266 54.000 -0.046 0.000 0.874 188 D CB 0.219 40.965 40.800 -0.090 0.000 0.922 188 D HN 0.591 nan 8.370 nan 0.000 0.464 189 D N 0.000 120.363 120.400 -0.061 0.000 6.856 189 D HA 0.000 4.640 4.640 0.000 0.000 0.175 189 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 189 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 189 D HN 0.000 nan 8.370 nan 0.000 0.683