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 3be5_1_A DATA FIRST_RESID 19 DATA SEQUENCE EPVQVFTDDL GRKVTVPAHP KRIVSLHDLD ITIPLIELGV PPVASHGRTR DATA SEQUENCE PDGSHFIRSG ALLTGVDFDN SSIAFIGTAD IDIEAIVAAK PDLIITEPTR DATA SEQUENCE NTPIERLEKI APTVSIDHLK GGAPEIYRKL AELTGTQSQL AILERRYQAQ DATA SEQUENCE INALKATLDS QKITVSVIQA NQGKINVXHS YHSLGRVLRD AGFRFPPLIE DATA SEQUENCE SIPEGGRXDV SAERLPELDA DFVFATWRGD TGGKPQDELA TXEKVXPGWc DATA SEQUENCE QFLTAcRSGR YVLISREEAI SNSFASLGLX AAQIQSQIAG RPLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.613 176.600 0.022 0.000 1.382 19 E CA 0.000 56.413 56.400 0.022 0.000 0.976 19 E CB 0.000 29.711 29.700 0.019 0.000 0.812 20 P HA 0.124 nan 4.420 nan 0.000 0.268 20 P C -0.150 177.154 177.300 0.008 0.000 1.205 20 P CA 0.085 63.201 63.100 0.027 0.000 0.771 20 P CB 1.155 32.884 31.700 0.049 0.000 0.858 21 V N -0.258 119.655 119.914 -0.001 0.000 3.229 21 V HA 0.763 4.883 4.120 -0.000 0.000 0.310 21 V C -0.565 175.519 176.094 -0.017 0.000 1.206 21 V CA -0.716 61.577 62.300 -0.011 0.000 1.051 21 V CB 1.582 33.404 31.823 -0.001 0.000 1.183 21 V HN 0.780 nan 8.190 nan 0.000 0.466 22 Q N -0.349 119.445 119.800 -0.009 0.000 2.527 22 Q HA 0.616 4.956 4.340 -0.000 0.000 0.280 22 Q C -2.450 173.569 176.000 0.033 0.000 0.977 22 Q CA -0.654 55.150 55.803 0.002 0.000 0.837 22 Q CB 2.723 31.448 28.738 -0.022 0.000 1.454 22 Q HN 0.786 nan 8.270 nan 0.000 0.387 23 V N 3.011 122.955 119.914 0.051 0.000 2.417 23 V HA 0.592 4.712 4.120 -0.000 0.000 0.291 23 V C -0.888 175.284 176.094 0.130 0.000 1.024 23 V CA -0.551 61.791 62.300 0.070 0.000 0.861 23 V CB 1.206 33.047 31.823 0.030 0.000 0.985 23 V HN 0.670 nan 8.190 nan 0.000 0.436 24 F N 3.001 122.938 119.950 -0.022 0.000 2.507 24 F HA 0.601 5.128 4.527 -0.000 0.000 0.325 24 F C 0.340 176.130 175.800 -0.018 0.000 1.116 24 F CA -0.171 57.817 58.000 -0.020 0.000 0.930 24 F CB 1.977 40.963 39.000 -0.023 0.000 1.146 24 F HN 0.462 nan 8.300 nan 0.000 0.447 25 T N 5.711 119.889 114.554 -0.628 0.000 2.747 25 T HA 0.220 4.570 4.350 -0.000 0.000 0.301 25 T C -0.307 173.973 174.700 -0.699 0.000 0.952 25 T CA -0.641 61.177 62.100 -0.471 0.000 0.983 25 T CB 0.168 68.846 68.868 -0.316 0.000 0.930 25 T HN 0.634 nan 8.240 nan 0.000 0.494 26 D N 1.822 122.057 120.400 -0.274 0.000 2.398 26 D HA 0.083 4.723 4.640 -0.000 0.000 0.264 26 D C 0.515 176.763 176.300 -0.086 0.000 1.263 26 D CA -0.679 53.286 54.000 -0.058 0.000 1.037 26 D CB 0.543 41.467 40.800 0.207 0.000 1.101 26 D HN 0.142 nan 8.370 nan 0.000 0.551 27 D N -1.195 119.200 120.400 -0.008 0.000 2.355 27 D HA 0.041 4.681 4.640 -0.000 0.000 0.218 27 D C 1.407 177.686 176.300 -0.036 0.000 1.004 27 D CA 0.316 54.297 54.000 -0.031 0.000 0.880 27 D CB -0.026 40.766 40.800 -0.013 0.000 0.911 27 D HN 0.326 nan 8.370 nan 0.000 0.528 28 L N -0.753 120.454 121.223 -0.026 0.000 2.591 28 L HA 0.212 4.552 4.340 -0.000 0.000 0.228 28 L C 1.447 178.295 176.870 -0.037 0.000 1.133 28 L CA 0.236 55.059 54.840 -0.029 0.000 0.880 28 L CB 0.021 42.069 42.059 -0.017 0.000 1.033 28 L HN 0.056 nan 8.230 nan 0.000 0.450 29 G N 0.932 109.701 108.800 -0.052 0.000 2.136 29 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.242 29 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.242 29 G C 0.197 175.065 174.900 -0.054 0.000 0.989 29 G CA -0.270 44.792 45.100 -0.063 0.000 0.682 29 G HN 0.393 nan 8.290 nan 0.000 0.522 30 R N 0.514 120.991 120.500 -0.039 0.000 2.267 30 R HA 0.396 4.736 4.340 -0.000 0.000 0.319 30 R C 0.194 176.479 176.300 -0.025 0.000 1.067 30 R CA -0.264 55.824 56.100 -0.021 0.000 0.936 30 R CB 0.729 31.030 30.300 0.002 0.000 1.006 30 R HN 0.223 nan 8.270 nan 0.000 0.452 31 K N 2.770 123.154 120.400 -0.027 0.000 2.292 31 K HA 0.189 4.509 4.320 -0.000 0.000 0.290 31 K C -0.618 175.992 176.600 0.017 0.000 1.083 31 K CA -0.248 56.026 56.287 -0.021 0.000 0.918 31 K CB 1.015 33.497 32.500 -0.030 0.000 1.089 31 K HN 0.231 nan 8.250 nan 0.000 0.473 32 V N 2.736 122.686 119.914 0.060 0.000 2.459 32 V HA 0.160 4.280 4.120 -0.000 0.000 0.295 32 V C 0.153 176.292 176.094 0.076 0.000 1.029 32 V CA -0.953 61.391 62.300 0.073 0.000 0.874 32 V CB 1.813 33.700 31.823 0.107 0.000 0.985 32 V HN 0.678 nan 8.190 nan 0.000 0.438 33 T N 5.248 119.828 114.554 0.043 0.000 2.752 33 T HA 0.463 4.813 4.350 -0.000 0.000 0.295 33 T C -0.041 174.673 174.700 0.024 0.000 0.923 33 T CA -0.090 62.030 62.100 0.032 0.000 1.112 33 T CB 0.601 69.479 68.868 0.018 0.000 0.884 33 T HN 0.745 nan 8.240 nan 0.000 0.525 34 V N 2.232 122.158 119.914 0.019 0.000 3.074 34 V HA 0.767 4.887 4.120 -0.000 0.000 0.314 34 V C -2.961 173.118 176.094 -0.025 0.000 1.117 34 V CA -3.448 58.847 62.300 -0.009 0.000 1.014 34 V CB 1.655 33.459 31.823 -0.031 0.000 1.057 34 V HN 0.401 nan 8.190 nan 0.000 0.438 35 P HA 0.233 nan 4.420 nan 0.000 0.267 35 P C 0.712 177.960 177.300 -0.087 0.000 1.200 35 P CA 0.643 63.721 63.100 -0.038 0.000 0.772 35 P CB 0.844 32.532 31.700 -0.020 0.000 0.855 36 A N 2.901 125.650 122.820 -0.119 0.000 1.877 36 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 36 A C 0.326 177.584 177.584 -0.543 0.000 1.186 36 A CA 1.663 53.517 52.037 -0.305 0.000 0.620 36 A CB -1.222 17.604 19.000 -0.290 0.000 0.822 36 A HN 0.725 nan 8.150 nan 0.000 0.443 37 H N -0.691 118.372 119.070 -0.012 0.000 2.716 37 H HA 0.351 4.907 4.556 -0.000 0.000 0.260 37 H C -2.798 172.518 175.328 -0.019 0.000 1.280 37 H CA -1.840 54.199 56.048 -0.016 0.000 1.506 37 H CB 0.780 30.536 29.762 -0.009 0.000 1.514 37 H HN 0.279 nan 8.280 nan 0.000 0.502 38 P HA 0.050 nan 4.420 nan 0.000 0.271 38 P C 0.134 177.448 177.300 0.024 0.000 1.216 38 P CA -0.503 62.604 63.100 0.011 0.000 0.776 38 P CB 1.915 33.598 31.700 -0.028 0.000 0.881 39 K N 2.184 122.594 120.400 0.017 0.000 2.370 39 K HA 0.143 4.463 4.320 -0.000 0.000 0.194 39 K C 0.704 177.309 176.600 0.007 0.000 1.070 39 K CA 0.442 56.738 56.287 0.015 0.000 0.998 39 K CB 0.833 33.343 32.500 0.016 0.000 0.911 39 K HN 0.474 nan 8.250 nan 0.000 0.533 40 R N 1.290 121.791 120.500 0.002 0.000 2.585 40 R HA 0.414 4.754 4.340 -0.000 0.000 0.278 40 R C -0.617 175.679 176.300 -0.007 0.000 1.663 40 R CA -0.224 55.876 56.100 -0.000 0.000 1.592 40 R CB 0.610 30.910 30.300 0.000 0.000 1.200 40 R HN -0.033 nan 8.270 nan 0.000 0.611 41 I N 1.725 122.289 120.570 -0.009 0.000 2.395 41 I HA 0.186 4.356 4.170 -0.000 0.000 0.289 41 I C 0.241 176.351 176.117 -0.012 0.000 1.023 41 I CA -0.748 60.541 61.300 -0.019 0.000 1.350 41 I CB 1.572 39.554 38.000 -0.028 0.000 1.409 41 I HN 0.010 nan 8.210 nan 0.000 0.507 42 V N 5.394 125.298 119.914 -0.017 0.000 2.398 42 V HA 0.282 4.402 4.120 -0.000 0.000 0.286 42 V C 0.087 176.174 176.094 -0.012 0.000 1.026 42 V CA -0.322 61.972 62.300 -0.011 0.000 0.868 42 V CB 1.656 33.468 31.823 -0.018 0.000 0.982 42 V HN 0.791 nan 8.190 nan 0.000 0.443 43 S N 4.470 120.172 115.700 0.004 0.000 2.451 43 S HA 0.557 5.027 4.470 -0.000 0.000 0.301 43 S C 0.040 174.660 174.600 0.034 0.000 1.116 43 S CA -0.549 57.658 58.200 0.011 0.000 1.093 43 S CB 1.175 64.384 63.200 0.016 0.000 1.017 43 S HN 0.545 nan 8.310 nan 0.000 0.482 44 L N 4.205 125.442 121.223 0.023 0.000 2.653 44 L HA 0.463 4.803 4.340 -0.000 0.000 0.231 44 L C -0.022 176.850 176.870 0.002 0.000 1.153 44 L CA 0.340 55.191 54.840 0.019 0.000 0.933 44 L CB -0.340 41.709 42.059 -0.016 0.000 1.175 44 L HN 0.797 nan 8.230 nan 0.000 0.473 45 H N -1.690 117.334 119.070 -0.076 0.000 2.947 45 H HA 0.191 4.747 4.556 -0.000 0.000 0.354 45 H C 0.346 175.728 175.328 0.089 0.000 1.085 45 H CA -0.768 55.202 56.048 -0.129 0.000 1.253 45 H CB 1.244 30.885 29.762 -0.202 0.000 1.757 45 H HN 0.057 nan 8.280 nan 0.000 0.523 46 D N 3.701 124.062 120.400 -0.066 0.000 2.077 46 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 46 D C 1.769 178.041 176.300 -0.046 0.000 0.986 46 D CA 0.984 54.955 54.000 -0.049 0.000 0.829 46 D CB -0.118 40.632 40.800 -0.082 0.000 0.983 46 D HN 0.388 nan 8.370 nan 0.000 0.453 47 L N 0.437 121.629 121.223 -0.052 0.000 2.072 47 L HA -0.015 4.324 4.340 -0.000 0.000 0.205 47 L C 1.182 178.126 176.870 0.123 0.000 1.079 47 L CA 1.831 56.712 54.840 0.067 0.000 0.752 47 L CB -0.481 41.634 42.059 0.093 0.000 0.906 47 L HN -0.162 nan 8.230 nan 0.000 0.436 48 D N -1.376 119.208 120.400 0.306 0.000 2.289 48 D HA 0.065 4.705 4.640 -0.000 0.000 0.207 48 D C 2.000 178.309 176.300 0.015 0.000 0.966 48 D CA 1.120 55.179 54.000 0.098 0.000 0.868 48 D CB 0.530 41.323 40.800 -0.012 0.000 0.943 48 D HN 0.396 nan 8.370 nan 0.000 0.514 49 I N -1.189 119.404 120.570 0.038 0.000 3.878 49 I HA -0.055 4.115 4.170 -0.000 0.000 0.273 49 I C 1.886 177.970 176.117 -0.055 0.000 1.165 49 I CA 0.314 61.592 61.300 -0.036 0.000 1.360 49 I CB 0.144 38.139 38.000 -0.008 0.000 1.539 49 I HN -0.232 nan 8.210 nan 0.000 0.447 50 T N 2.102 116.646 114.554 -0.017 0.000 2.746 50 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 50 T C 2.004 176.681 174.700 -0.038 0.000 1.039 50 T CA 1.254 63.336 62.100 -0.029 0.000 1.142 50 T CB -0.032 68.820 68.868 -0.026 0.000 0.866 50 T HN 0.073 nan 8.240 nan 0.000 0.444 51 I N 1.517 122.070 120.570 -0.028 0.000 2.127 51 I HA -0.091 4.078 4.170 -0.000 0.000 0.241 51 I C -0.624 175.502 176.117 0.016 0.000 1.075 51 I CA 1.556 62.855 61.300 -0.002 0.000 1.334 51 I CB -2.480 35.530 38.000 0.016 0.000 1.040 51 I HN 0.172 nan 8.210 nan 0.000 0.405 52 P HA -0.172 nan 4.420 nan 0.000 0.216 52 P C 2.287 179.518 177.300 -0.116 0.000 1.157 52 P CA 1.472 64.435 63.100 -0.228 0.000 0.880 52 P CB -0.072 31.203 31.700 -0.708 0.000 0.791 53 L N -1.534 119.625 121.223 -0.107 0.000 2.042 53 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 53 L C 2.431 179.296 176.870 -0.007 0.000 1.076 53 L CA 1.475 56.282 54.840 -0.056 0.000 0.749 53 L CB -0.795 41.232 42.059 -0.054 0.000 0.893 53 L HN -0.044 nan 8.230 nan 0.000 0.432 54 I N -0.540 120.031 120.570 0.002 0.000 2.226 54 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 54 I C 2.426 178.571 176.117 0.048 0.000 1.100 54 I CA 1.310 62.620 61.300 0.017 0.000 1.374 54 I CB -0.326 37.677 38.000 0.005 0.000 1.057 54 I HN 0.264 nan 8.210 nan 0.000 0.413 55 E N 0.657 120.915 120.200 0.096 0.000 2.153 55 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 55 E C 2.175 178.844 176.600 0.115 0.000 0.988 55 E CA 1.030 57.515 56.400 0.142 0.000 0.811 55 E CB -0.065 29.810 29.700 0.292 0.000 0.746 55 E HN 0.509 nan 8.360 nan 0.000 0.466 56 L N -0.571 120.720 121.223 0.114 0.000 2.492 56 L HA 0.064 4.404 4.340 -0.000 0.000 0.223 56 L C 1.439 178.333 176.870 0.040 0.000 1.132 56 L CA 0.502 55.392 54.840 0.083 0.000 0.850 56 L CB 0.107 42.214 42.059 0.081 0.000 0.966 56 L HN 0.306 nan 8.230 nan 0.000 0.454 57 G N 0.285 109.103 108.800 0.031 0.000 2.157 57 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.239 57 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.239 57 G C 0.373 175.281 174.900 0.013 0.000 0.982 57 G CA 0.130 45.240 45.100 0.018 0.000 0.650 57 G HN 0.245 nan 8.290 nan 0.000 0.527 58 V N -1.552 118.369 119.914 0.011 0.000 2.294 58 V HA 0.560 4.679 4.120 -0.000 0.000 0.258 58 V C -1.685 174.407 176.094 -0.002 0.000 1.080 58 V CA -2.098 60.205 62.300 0.005 0.000 1.128 58 V CB 0.813 32.638 31.823 0.004 0.000 1.323 58 V HN 0.180 nan 8.190 nan 0.000 0.498 59 P HA 0.285 nan 4.420 nan 0.000 0.269 59 P C -2.431 174.869 177.300 0.000 0.000 1.209 59 P CA -0.818 62.281 63.100 -0.003 0.000 0.776 59 P CB 0.357 32.057 31.700 0.000 0.000 0.876 60 P HA 0.001 nan 4.420 nan 0.000 0.274 60 P C 1.029 178.344 177.300 0.025 0.000 1.237 60 P CA -0.207 62.898 63.100 0.008 0.000 0.793 60 P CB 0.700 32.406 31.700 0.010 0.000 0.977 61 V N -1.633 118.296 119.914 0.025 0.000 2.951 61 V HA 0.349 4.468 4.120 -0.000 0.000 0.255 61 V C 0.744 176.871 176.094 0.054 0.000 1.088 61 V CA 1.125 63.446 62.300 0.035 0.000 1.109 61 V CB -1.118 30.718 31.823 0.021 0.000 0.724 61 V HN 0.702 nan 8.190 nan 0.000 0.471 62 A N -0.613 122.238 122.820 0.052 0.000 2.572 62 A HA 0.825 5.145 4.320 -0.000 0.000 0.295 62 A C -0.605 177.029 177.584 0.083 0.000 1.072 62 A CA 0.165 52.244 52.037 0.071 0.000 0.691 62 A CB 1.940 20.946 19.000 0.011 0.000 1.291 62 A HN 0.586 nan 8.150 nan 0.000 0.404 63 S N 0.255 116.044 115.700 0.148 0.000 2.536 63 S HA 0.492 4.962 4.470 -0.000 0.000 0.271 63 S C -0.644 174.045 174.600 0.149 0.000 1.134 63 S CA -0.616 57.681 58.200 0.163 0.000 0.897 63 S CB 0.882 64.192 63.200 0.183 0.000 1.094 63 S HN 1.247 nan 8.310 nan 0.000 0.473 64 H N 2.563 121.625 119.070 -0.014 0.000 2.929 64 H HA 0.456 5.012 4.556 -0.000 0.000 0.358 64 H C 0.252 175.656 175.328 0.128 0.000 1.111 64 H CA 1.588 57.595 56.048 -0.068 0.000 1.409 64 H CB 0.443 30.154 29.762 -0.084 0.000 1.373 64 H HN 0.902 nan 8.280 nan 0.000 0.610 65 G N 3.277 111.716 108.800 -0.602 0.000 2.634 65 G HA2 0.446 4.406 3.960 -0.000 0.000 0.309 65 G HA3 0.446 4.406 3.960 -0.000 0.000 0.309 65 G C -1.251 173.474 174.900 -0.293 0.000 1.299 65 G CA -0.919 44.081 45.100 -0.168 0.000 0.798 65 G HN 0.631 nan 8.290 nan 0.000 0.490 66 R N -1.153 119.137 120.500 -0.351 0.000 2.892 66 R HA 0.747 5.087 4.340 -0.000 0.000 0.265 66 R C -1.069 174.951 176.300 -0.466 0.000 1.025 66 R CA -0.554 55.217 56.100 -0.549 0.000 0.982 66 R CB 2.294 32.020 30.300 -0.956 0.000 1.185 66 R HN 0.480 nan 8.270 nan 0.000 0.484 67 T N 1.804 116.224 114.554 -0.223 0.000 2.812 67 T HA 0.413 4.762 4.350 -0.000 0.000 0.282 67 T C -0.370 174.344 174.700 0.023 0.000 0.990 67 T CA -0.828 61.230 62.100 -0.070 0.000 0.960 67 T CB 1.192 70.086 68.868 0.044 0.000 0.948 67 T HN 0.309 nan 8.240 nan 0.000 0.438 68 R N 2.779 123.316 120.500 0.062 0.000 2.615 68 R HA 0.235 4.574 4.340 -0.000 0.000 0.270 68 R C -1.600 174.710 176.300 0.016 0.000 1.081 68 R CA -1.824 54.339 56.100 0.105 0.000 1.154 68 R CB 0.082 30.439 30.300 0.095 0.000 1.063 68 R HN 0.325 nan 8.270 nan 0.000 0.519 69 P HA -0.206 nan 4.420 nan 0.000 0.217 69 P C 0.473 177.762 177.300 -0.019 0.000 1.148 69 P CA 1.390 64.494 63.100 0.006 0.000 0.828 69 P CB 0.065 31.772 31.700 0.012 0.000 0.783 70 D N -1.779 118.601 120.400 -0.033 0.000 2.363 70 D HA 0.023 4.663 4.640 -0.000 0.000 0.226 70 D C 1.427 177.671 176.300 -0.093 0.000 1.020 70 D CA 0.867 54.835 54.000 -0.052 0.000 0.892 70 D CB -0.891 39.880 40.800 -0.047 0.000 0.900 70 D HN 0.247 nan 8.370 nan 0.000 0.531 71 G N 0.103 108.826 108.800 -0.128 0.000 2.175 71 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.244 71 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.244 71 G C 0.374 174.975 174.900 -0.498 0.000 0.982 71 G CA 0.460 45.427 45.100 -0.221 0.000 0.641 71 G HN 0.838 nan 8.290 nan 0.000 0.527 72 S N -0.321 115.138 115.700 -0.402 0.000 2.617 72 S HA 0.720 5.189 4.470 -0.000 0.000 0.269 72 S C -0.097 174.158 174.600 -0.575 0.000 1.292 72 S CA -0.201 57.704 58.200 -0.492 0.000 1.010 72 S CB 1.198 64.287 63.200 -0.185 0.000 0.944 72 S HN 0.544 nan 8.310 nan 0.000 0.536 73 H N 0.150 119.104 119.070 -0.193 0.000 2.621 73 H HA 0.723 5.279 4.556 -0.000 0.000 0.360 73 H C -0.681 174.768 175.328 0.202 0.000 1.163 73 H CA -0.823 55.036 56.048 -0.315 0.000 1.194 73 H CB 1.484 30.583 29.762 -1.104 0.000 1.649 73 H HN 0.727 nan 8.280 nan 0.000 0.532 74 F N -1.002 119.115 119.950 0.278 0.000 2.641 74 F HA 0.509 5.036 4.527 -0.000 0.000 0.308 74 F C -1.702 174.141 175.800 0.073 0.000 1.105 74 F CA -1.302 56.816 58.000 0.197 0.000 0.964 74 F CB 0.829 39.851 39.000 0.037 0.000 1.294 74 F HN 0.308 nan 8.300 nan 0.000 0.442 75 I N 3.844 124.331 120.570 -0.139 0.000 2.379 75 I HA 0.230 4.399 4.170 -0.000 0.000 0.290 75 I C 0.689 176.844 176.117 0.063 0.000 1.063 75 I CA -0.408 60.743 61.300 -0.249 0.000 1.351 75 I CB 0.523 38.255 38.000 -0.446 0.000 1.410 75 I HN 0.562 nan 8.210 nan 0.000 0.505 76 R N 4.897 125.413 120.500 0.027 0.000 2.480 76 R HA -0.023 4.317 4.340 -0.000 0.000 0.303 76 R C 0.691 177.047 176.300 0.093 0.000 0.985 76 R CA 0.728 56.933 56.100 0.176 0.000 1.051 76 R CB 0.358 30.703 30.300 0.075 0.000 0.935 76 R HN 0.915 nan 8.270 nan 0.000 0.410 77 S N 1.484 117.245 115.700 0.101 0.000 3.127 77 S HA -0.227 4.243 4.470 -0.000 0.000 0.281 77 S C 1.309 175.911 174.600 0.003 0.000 1.293 77 S CA 1.156 59.370 58.200 0.022 0.000 1.156 77 S CB -1.296 61.904 63.200 -0.000 0.000 1.389 77 S HN 0.942 nan 8.310 nan 0.000 0.672 78 G N 1.558 110.361 108.800 0.004 0.000 2.587 78 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.217 78 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.217 78 G C 1.561 176.443 174.900 -0.030 0.000 1.240 78 G CA 1.516 46.595 45.100 -0.035 0.000 0.794 78 G HN 1.045 nan 8.290 nan 0.000 0.580 79 A N 0.177 122.979 122.820 -0.029 0.000 1.908 79 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 79 A C 2.436 180.007 177.584 -0.023 0.000 1.181 79 A CA 1.954 53.974 52.037 -0.027 0.000 0.627 79 A CB -0.554 18.427 19.000 -0.033 0.000 0.818 79 A HN 0.538 nan 8.150 nan 0.000 0.445 80 L N -0.765 120.442 121.223 -0.027 0.000 2.046 80 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 80 L C 2.057 178.919 176.870 -0.013 0.000 1.077 80 L CA 1.816 56.641 54.840 -0.024 0.000 0.747 80 L CB -0.208 41.830 42.059 -0.036 0.000 0.896 80 L HN 0.393 nan 8.230 nan 0.000 0.432 81 L N -1.909 119.308 121.223 -0.009 0.000 2.515 81 L HA 0.105 4.445 4.340 -0.000 0.000 0.223 81 L C 1.690 178.568 176.870 0.013 0.000 1.079 81 L CA 0.965 55.807 54.840 0.002 0.000 0.857 81 L CB -0.262 41.799 42.059 0.003 0.000 1.050 81 L HN 0.475 nan 8.230 nan 0.000 0.476 82 T N -6.228 108.329 114.554 0.004 0.000 2.993 82 T HA 0.251 4.601 4.350 -0.000 0.000 0.260 82 T C 1.416 176.116 174.700 -0.000 0.000 0.939 82 T CA 0.591 62.696 62.100 0.008 0.000 0.886 82 T CB 1.036 69.908 68.868 0.006 0.000 1.209 82 T HN 0.227 nan 8.240 nan 0.000 0.518 83 G N 1.148 109.943 108.800 -0.008 0.000 2.184 83 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.264 83 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.264 83 G C 0.016 174.907 174.900 -0.015 0.000 0.975 83 G CA 0.149 45.243 45.100 -0.009 0.000 0.642 83 G HN 0.864 nan 8.290 nan 0.000 0.536 84 V N 0.925 120.823 119.914 -0.026 0.000 2.398 84 V HA 0.745 4.865 4.120 -0.000 0.000 0.286 84 V C -0.130 175.916 176.094 -0.079 0.000 1.026 84 V CA -0.491 61.784 62.300 -0.041 0.000 0.868 84 V CB 1.815 33.614 31.823 -0.039 0.000 0.982 84 V HN 0.323 nan 8.190 nan 0.000 0.443 85 D N 1.716 122.068 120.400 -0.079 0.000 2.652 85 D HA 0.419 5.059 4.640 -0.000 0.000 0.285 85 D C 0.554 176.798 176.300 -0.093 0.000 1.173 85 D CA -0.606 53.311 54.000 -0.140 0.000 0.981 85 D CB 1.732 42.507 40.800 -0.042 0.000 1.440 85 D HN 0.170 nan 8.370 nan 0.000 0.485 86 F N 0.846 120.833 119.950 0.061 0.000 2.126 86 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 86 F C 2.076 177.902 175.800 0.044 0.000 1.096 86 F CA 1.526 59.560 58.000 0.057 0.000 1.255 86 F CB -0.578 38.461 39.000 0.065 0.000 0.997 86 F HN 0.383 nan 8.300 nan 0.000 0.479 87 D N -0.729 119.796 120.400 0.209 0.000 2.348 87 D HA -0.133 4.507 4.640 -0.000 0.000 0.216 87 D C 0.864 177.211 176.300 0.078 0.000 0.970 87 D CA 0.890 54.965 54.000 0.125 0.000 0.889 87 D CB -0.949 39.906 40.800 0.091 0.000 0.912 87 D HN 0.409 nan 8.370 nan 0.000 0.524 88 N N -0.279 118.460 118.700 0.066 0.000 2.299 88 N HA 0.036 4.776 4.740 -0.000 0.000 0.246 88 N C -0.702 174.832 175.510 0.040 0.000 1.254 88 N CA -0.249 52.825 53.050 0.041 0.000 0.879 88 N CB 0.257 38.758 38.487 0.023 0.000 1.214 88 N HN 0.179 nan 8.380 nan 0.000 0.510 89 S N -1.236 114.500 115.700 0.061 0.000 2.705 89 S HA 0.469 4.939 4.470 -0.000 0.000 0.280 89 S C 0.103 174.753 174.600 0.084 0.000 1.174 89 S CA -0.187 58.047 58.200 0.057 0.000 0.823 89 S CB 0.844 64.070 63.200 0.043 0.000 1.162 89 S HN 0.128 nan 8.310 nan 0.000 0.487 90 S N -0.186 115.558 115.700 0.074 0.000 2.597 90 S HA 0.356 4.826 4.470 -0.000 0.000 0.224 90 S C 0.319 174.982 174.600 0.105 0.000 0.955 90 S CA -0.582 57.665 58.200 0.079 0.000 0.933 90 S CB -0.995 62.236 63.200 0.051 0.000 0.788 90 S HN 0.631 nan 8.310 nan 0.000 0.488 91 I N 2.895 123.552 120.570 0.145 0.000 2.587 91 I HA 0.221 4.391 4.170 -0.000 0.000 0.284 91 I C 0.881 177.180 176.117 0.304 0.000 1.134 91 I CA -0.259 61.164 61.300 0.205 0.000 1.410 91 I CB 0.213 38.330 38.000 0.196 0.000 1.392 91 I HN 0.284 nan 8.210 nan 0.000 0.545 92 A N 7.306 130.232 122.820 0.177 0.000 2.354 92 A HA 0.377 4.696 4.320 -0.000 0.000 0.269 92 A C -0.590 177.006 177.584 0.021 0.000 1.109 92 A CA -0.330 51.751 52.037 0.074 0.000 0.800 92 A CB 0.335 19.343 19.000 0.013 0.000 1.045 92 A HN 0.612 nan 8.150 nan 0.000 0.489 93 F N 3.719 123.389 119.950 -0.466 0.000 2.420 93 F HA 0.444 4.971 4.527 -0.000 0.000 0.352 93 F C 0.921 176.475 175.800 -0.409 0.000 1.108 93 F CA -0.791 56.755 58.000 -0.758 0.000 1.162 93 F CB 0.862 39.033 39.000 -1.381 0.000 1.118 93 F HN 0.539 nan 8.300 nan 0.000 0.510 94 I N 3.023 123.037 120.570 -0.927 0.000 3.956 94 I HA 0.646 4.815 4.170 -0.000 0.000 0.333 94 I C 0.485 176.064 176.117 -0.898 0.000 1.302 94 I CA 0.318 61.205 61.300 -0.689 0.000 1.122 94 I CB -0.325 37.480 38.000 -0.324 0.000 1.013 94 I HN 0.788 nan 8.210 nan 0.000 0.405 95 G N 0.562 108.282 108.800 -1.800 0.000 2.362 95 G HA2 -0.016 3.943 3.960 -0.000 0.000 0.656 95 G HA3 -0.016 3.943 3.960 -0.000 0.000 0.656 95 G C -0.391 174.180 174.900 -0.549 0.000 1.376 95 G CA -0.147 44.319 45.100 -1.056 0.000 0.971 95 G HN 0.060 nan 8.290 nan 0.000 0.636 96 T N 0.510 115.025 114.554 -0.064 0.000 3.535 96 T HA 0.472 4.822 4.350 -0.000 0.000 0.223 96 T C 2.675 177.468 174.700 0.154 0.000 0.933 96 T CA 2.233 64.370 62.100 0.062 0.000 1.445 96 T CB -0.455 68.486 68.868 0.121 0.000 1.286 96 T HN 1.476 nan 8.240 nan 0.000 0.436 97 A N 1.206 124.087 122.820 0.102 0.000 1.903 97 A HA 0.138 4.458 4.320 -0.000 0.000 0.213 97 A C 0.414 178.024 177.584 0.043 0.000 1.185 97 A CA 0.721 52.807 52.037 0.082 0.000 0.628 97 A CB -0.165 18.874 19.000 0.065 0.000 0.830 97 A HN 0.382 nan 8.150 nan 0.000 0.446 98 D N 1.067 121.478 120.400 0.019 0.000 2.412 98 D HA 0.356 4.996 4.640 -0.000 0.000 0.224 98 D C -0.544 175.724 176.300 -0.054 0.000 1.093 98 D CA -0.212 53.781 54.000 -0.011 0.000 0.850 98 D CB 0.929 41.725 40.800 -0.007 0.000 1.046 98 D HN 0.068 nan 8.370 nan 0.000 0.507 99 I N 1.790 122.326 120.570 -0.058 0.000 2.556 99 I HA -0.016 4.154 4.170 -0.000 0.000 0.284 99 I C 0.790 176.842 176.117 -0.108 0.000 1.114 99 I CA -0.114 61.124 61.300 -0.103 0.000 1.418 99 I CB 0.498 38.455 38.000 -0.072 0.000 1.394 99 I HN 0.240 nan 8.210 nan 0.000 0.552 100 D N 7.108 127.413 120.400 -0.158 0.000 2.393 100 D HA 0.134 4.774 4.640 -0.000 0.000 0.232 100 D C 1.204 177.442 176.300 -0.104 0.000 1.192 100 D CA -0.376 53.548 54.000 -0.127 0.000 0.882 100 D CB 0.725 41.429 40.800 -0.160 0.000 1.038 100 D HN 0.222 nan 8.370 nan 0.000 0.499 101 I N 2.966 123.493 120.570 -0.072 0.000 2.226 101 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 101 I C 2.063 178.148 176.117 -0.052 0.000 1.100 101 I CA 0.960 62.227 61.300 -0.056 0.000 1.374 101 I CB -0.729 37.247 38.000 -0.041 0.000 1.057 101 I HN 0.592 nan 8.210 nan 0.000 0.413 102 E N 1.294 121.464 120.200 -0.050 0.000 2.085 102 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 102 E C 2.295 178.864 176.600 -0.050 0.000 0.994 102 E CA 1.604 57.978 56.400 -0.043 0.000 0.801 102 E CB 0.033 29.712 29.700 -0.036 0.000 0.743 102 E HN 0.430 nan 8.360 nan 0.000 0.453 103 A N 0.918 123.695 122.820 -0.071 0.000 1.933 103 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 103 A C 2.176 179.717 177.584 -0.072 0.000 1.175 103 A CA 1.352 53.339 52.037 -0.082 0.000 0.628 103 A CB -0.603 18.317 19.000 -0.134 0.000 0.814 103 A HN 0.363 nan 8.150 nan 0.000 0.444 104 I N -0.460 120.066 120.570 -0.073 0.000 2.163 104 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 104 I C 2.364 178.458 176.117 -0.038 0.000 1.085 104 I CA 1.340 62.606 61.300 -0.055 0.000 1.347 104 I CB -0.395 37.572 38.000 -0.054 0.000 1.044 104 I HN 0.163 nan 8.210 nan 0.000 0.408 105 V N 1.074 120.967 119.914 -0.035 0.000 2.295 105 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 105 V C 2.647 178.728 176.094 -0.022 0.000 1.049 105 V CA 1.971 64.255 62.300 -0.026 0.000 1.024 105 V CB -1.026 30.783 31.823 -0.024 0.000 0.648 105 V HN 0.516 nan 8.190 nan 0.000 0.447 106 A N -0.230 122.575 122.820 -0.025 0.000 2.125 106 A HA 0.035 4.355 4.320 -0.000 0.000 0.219 106 A C 2.170 179.744 177.584 -0.016 0.000 1.156 106 A CA 1.592 53.617 52.037 -0.020 0.000 0.671 106 A CB -0.474 18.513 19.000 -0.022 0.000 0.794 106 A HN 0.590 nan 8.150 nan 0.000 0.459 107 A N -0.784 122.025 122.820 -0.019 0.000 2.251 107 A HA 0.268 4.588 4.320 -0.000 0.000 0.209 107 A C 0.931 178.510 177.584 -0.008 0.000 1.187 107 A CA 0.451 52.481 52.037 -0.012 0.000 0.823 107 A CB -0.406 18.586 19.000 -0.014 0.000 0.846 107 A HN 0.462 nan 8.150 nan 0.000 0.486 108 K N -0.590 119.804 120.400 -0.010 0.000 3.278 108 K HA -0.128 4.192 4.320 -0.000 0.000 0.270 108 K C -2.497 174.098 176.600 -0.007 0.000 0.955 108 K CA 0.576 56.858 56.287 -0.008 0.000 0.723 108 K CB -1.637 30.860 32.500 -0.005 0.000 1.382 108 K HN 0.489 nan 8.250 nan 0.000 0.461 109 P HA -0.012 nan 4.420 nan 0.000 0.271 109 P C -0.042 177.251 177.300 -0.011 0.000 1.218 109 P CA 0.217 63.310 63.100 -0.012 0.000 0.780 109 P CB 0.691 32.381 31.700 -0.016 0.000 0.901 110 D N 1.005 121.398 120.400 -0.011 0.000 2.369 110 D HA 0.205 4.845 4.640 -0.000 0.000 0.211 110 D C 0.078 176.366 176.300 -0.020 0.000 1.077 110 D CA 0.000 53.993 54.000 -0.012 0.000 0.842 110 D CB -0.132 40.664 40.800 -0.006 0.000 0.947 110 D HN 0.143 nan 8.370 nan 0.000 0.509 111 L N 0.303 121.510 121.223 -0.026 0.000 2.641 111 L HA 0.443 4.783 4.340 -0.000 0.000 0.261 111 L C -2.034 174.814 176.870 -0.037 0.000 0.926 111 L CA -0.690 54.127 54.840 -0.039 0.000 0.917 111 L CB 1.974 43.998 42.059 -0.058 0.000 1.361 111 L HN -0.068 nan 8.230 nan 0.000 0.417 112 I N 5.709 126.257 120.570 -0.036 0.000 2.404 112 I HA 0.513 4.683 4.170 -0.000 0.000 0.293 112 I C -0.620 175.474 176.117 -0.039 0.000 0.992 112 I CA -0.556 60.725 61.300 -0.032 0.000 1.149 112 I CB 1.766 39.751 38.000 -0.025 0.000 1.315 112 I HN 0.453 nan 8.210 nan 0.000 0.446 113 I N 5.075 125.621 120.570 -0.040 0.000 2.389 113 I HA 0.405 4.575 4.170 -0.000 0.000 0.288 113 I C 0.052 176.153 176.117 -0.027 0.000 0.999 113 I CA -0.161 61.113 61.300 -0.044 0.000 1.129 113 I CB 1.969 39.930 38.000 -0.065 0.000 1.288 113 I HN 0.538 nan 8.210 nan 0.000 0.444 114 T N 4.909 119.449 114.554 -0.022 0.000 2.773 114 T HA 0.553 4.903 4.350 -0.000 0.000 0.278 114 T C -1.334 173.352 174.700 -0.024 0.000 1.011 114 T CA -0.444 61.642 62.100 -0.023 0.000 1.014 114 T CB 1.951 70.804 68.868 -0.025 0.000 1.293 114 T HN 0.787 nan 8.240 nan 0.000 0.554 115 E N 0.564 120.741 120.200 -0.039 0.000 2.413 115 E HA 0.410 4.760 4.350 -0.000 0.000 0.277 115 E C -2.432 174.134 176.600 -0.056 0.000 0.958 115 E CA -1.840 54.532 56.400 -0.047 0.000 0.779 115 E CB 2.001 31.662 29.700 -0.066 0.000 1.278 115 E HN 0.277 nan 8.360 nan 0.000 0.456 116 P HA -0.140 nan 4.420 nan 0.000 0.219 116 P C 1.265 178.530 177.300 -0.060 0.000 1.146 116 P CA 1.667 64.734 63.100 -0.056 0.000 0.808 116 P CB -0.180 31.481 31.700 -0.065 0.000 0.779 117 T N -4.052 110.458 114.554 -0.073 0.000 3.129 117 T HA 0.112 4.462 4.350 -0.000 0.000 0.251 117 T C 0.907 175.562 174.700 -0.075 0.000 1.117 117 T CA -0.257 61.801 62.100 -0.071 0.000 1.034 117 T CB -0.313 68.510 68.868 -0.074 0.000 0.968 117 T HN -0.123 nan 8.240 nan 0.000 0.526 118 R N 3.132 123.586 120.500 -0.077 0.000 2.357 118 R HA 0.294 4.633 4.340 -0.000 0.000 0.296 118 R C 0.901 177.176 176.300 -0.043 0.000 1.052 118 R CA -0.377 55.685 56.100 -0.064 0.000 0.988 118 R CB 0.615 30.875 30.300 -0.068 0.000 1.025 118 R HN 0.445 nan 8.270 nan 0.000 0.469 119 N N -0.118 118.563 118.700 -0.031 0.000 2.353 119 N HA -0.053 4.687 4.740 -0.000 0.000 0.185 119 N C -0.519 174.978 175.510 -0.022 0.000 1.098 119 N CA -0.026 53.010 53.050 -0.024 0.000 0.872 119 N CB 0.133 38.611 38.487 -0.016 0.000 0.970 119 N HN 0.244 nan 8.380 nan 0.000 0.467 120 T N 3.553 118.092 114.554 -0.025 0.000 2.829 120 T HA 0.168 4.518 4.350 -0.000 0.000 0.293 120 T C -2.435 172.251 174.700 -0.023 0.000 0.970 120 T CA -0.622 61.463 62.100 -0.025 0.000 1.168 120 T CB 0.684 69.534 68.868 -0.029 0.000 0.911 120 T HN 0.184 nan 8.240 nan 0.000 0.535 121 P HA 0.118 nan 4.420 nan 0.000 0.264 121 P C 1.117 178.407 177.300 -0.017 0.000 1.193 121 P CA -0.351 62.738 63.100 -0.018 0.000 0.763 121 P CB 0.405 32.095 31.700 -0.016 0.000 0.810 122 I N 2.472 123.033 120.570 -0.016 0.000 2.264 122 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 122 I C 1.538 177.648 176.117 -0.011 0.000 1.111 122 I CA 1.881 63.174 61.300 -0.013 0.000 1.382 122 I CB -0.712 37.283 38.000 -0.010 0.000 1.060 122 I HN 0.462 nan 8.210 nan 0.000 0.418 123 E N 0.200 120.393 120.200 -0.011 0.000 2.153 123 E HA -0.239 4.110 4.350 -0.000 0.000 0.194 123 E C 2.155 178.748 176.600 -0.011 0.000 0.988 123 E CA 0.941 57.335 56.400 -0.010 0.000 0.811 123 E CB -0.269 29.425 29.700 -0.010 0.000 0.746 123 E HN 0.324 nan 8.360 nan 0.000 0.466 124 R N 0.804 121.296 120.500 -0.013 0.000 2.066 124 R HA -0.023 4.317 4.340 -0.000 0.000 0.232 124 R C 1.979 178.270 176.300 -0.016 0.000 1.131 124 R CA 1.098 57.189 56.100 -0.015 0.000 0.955 124 R CB -0.402 29.887 30.300 -0.018 0.000 0.851 124 R HN 0.168 nan 8.270 nan 0.000 0.432 125 L N 1.154 122.367 121.223 -0.017 0.000 2.083 125 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 125 L C 2.431 179.292 176.870 -0.014 0.000 1.083 125 L CA 1.916 56.745 54.840 -0.017 0.000 0.752 125 L CB -0.763 41.285 42.059 -0.018 0.000 0.899 125 L HN 0.466 nan 8.230 nan 0.000 0.433 126 E N 1.539 121.733 120.200 -0.010 0.000 2.347 126 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 126 E C 1.577 178.172 176.600 -0.007 0.000 1.008 126 E CA 0.880 57.276 56.400 -0.007 0.000 0.852 126 E CB -0.124 29.574 29.700 -0.003 0.000 0.783 126 E HN 0.599 nan 8.360 nan 0.000 0.505 127 K N 0.498 120.893 120.400 -0.009 0.000 2.459 127 K HA 0.142 4.462 4.320 -0.000 0.000 0.193 127 K C 1.761 178.355 176.600 -0.010 0.000 1.030 127 K CA 0.460 56.742 56.287 -0.009 0.000 1.026 127 K CB 0.075 32.569 32.500 -0.009 0.000 0.809 127 K HN 0.169 nan 8.250 nan 0.000 0.504 128 I N 1.022 121.585 120.570 -0.012 0.000 2.429 128 I HA 0.026 4.196 4.170 -0.000 0.000 0.247 128 I C 0.944 177.053 176.117 -0.012 0.000 1.099 128 I CA 0.241 61.533 61.300 -0.014 0.000 1.422 128 I CB 0.221 38.211 38.000 -0.018 0.000 1.112 128 I HN 0.193 nan 8.210 nan 0.000 0.430 129 A N -0.471 122.342 122.820 -0.012 0.000 2.586 129 A HA 0.586 4.906 4.320 -0.000 0.000 0.290 129 A C -2.744 174.834 177.584 -0.009 0.000 1.086 129 A CA -1.050 50.981 52.037 -0.011 0.000 0.665 129 A CB 0.219 19.211 19.000 -0.014 0.000 1.279 129 A HN -0.203 nan 8.150 nan 0.000 0.423 130 P HA 0.226 nan 4.420 nan 0.000 0.261 130 P C -0.477 176.818 177.300 -0.009 0.000 1.183 130 P CA 0.951 64.049 63.100 -0.004 0.000 0.761 130 P CB 0.412 32.109 31.700 -0.005 0.000 0.785 131 T N 2.561 117.115 114.554 0.000 0.000 2.861 131 T HA 0.548 4.898 4.350 -0.000 0.000 0.287 131 T C -0.311 174.400 174.700 0.019 0.000 1.003 131 T CA -0.547 61.552 62.100 -0.001 0.000 0.977 131 T CB 1.222 70.087 68.868 -0.004 0.000 0.996 131 T HN 0.229 nan 8.240 nan 0.000 0.448 132 V N -0.009 119.914 119.914 0.015 0.000 2.823 132 V HA 0.948 5.067 4.120 -0.000 0.000 0.312 132 V C -0.313 175.808 176.094 0.044 0.000 1.072 132 V CA -0.876 61.461 62.300 0.062 0.000 0.937 132 V CB 1.975 33.849 31.823 0.086 0.000 1.013 132 V HN 0.824 nan 8.190 nan 0.000 0.430 133 S N 4.342 120.084 115.700 0.070 0.000 2.478 133 S HA 0.813 5.283 4.470 -0.000 0.000 0.312 133 S C -0.881 173.759 174.600 0.066 0.000 1.094 133 S CA -0.658 57.567 58.200 0.041 0.000 1.081 133 S CB 0.906 64.114 63.200 0.013 0.000 1.007 133 S HN 0.707 nan 8.310 nan 0.000 0.475 134 I N 3.661 124.258 120.570 0.045 0.000 2.530 134 I HA 0.507 4.677 4.170 -0.000 0.000 0.297 134 I C -0.624 175.500 176.117 0.012 0.000 1.011 134 I CA -0.711 60.622 61.300 0.056 0.000 1.107 134 I CB 1.948 39.988 38.000 0.066 0.000 1.285 134 I HN 0.673 nan 8.210 nan 0.000 0.436 135 D N 4.035 124.435 120.400 -0.001 0.000 2.471 135 D HA 0.166 4.806 4.640 -0.000 0.000 0.245 135 D C 1.283 177.547 176.300 -0.061 0.000 1.116 135 D CA -0.251 53.711 54.000 -0.064 0.000 0.853 135 D CB 0.888 41.632 40.800 -0.093 0.000 1.123 135 D HN 0.580 nan 8.370 nan 0.000 0.540 136 H N 3.518 122.570 119.070 -0.029 0.000 2.489 136 H HA -0.071 4.485 4.556 -0.000 0.000 0.295 136 H C 1.087 176.401 175.328 -0.022 0.000 1.082 136 H CA 0.617 56.652 56.048 -0.021 0.000 1.295 136 H CB 0.259 30.003 29.762 -0.030 0.000 1.380 136 H HN 0.387 nan 8.280 nan 0.000 0.548 137 L N 0.651 121.580 121.223 -0.490 0.000 2.275 137 L HA -0.064 4.275 4.340 -0.000 0.000 0.215 137 L C 0.959 177.760 176.870 -0.115 0.000 1.119 137 L CA 1.036 55.694 54.840 -0.303 0.000 0.790 137 L CB -0.065 41.797 42.059 -0.328 0.000 0.919 137 L HN 0.121 nan 8.230 nan 0.000 0.443 138 K N 0.502 120.853 120.400 -0.083 0.000 2.265 138 K HA 0.345 4.665 4.320 -0.000 0.000 0.242 138 K C 0.666 177.266 176.600 -0.001 0.000 1.137 138 K CA 0.434 56.697 56.287 -0.039 0.000 1.082 138 K CB 0.470 32.947 32.500 -0.040 0.000 1.731 138 K HN 0.204 nan 8.250 nan 0.000 0.392 139 G N 1.219 110.024 108.800 0.009 0.000 2.176 139 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.232 139 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.232 139 G C 0.559 175.490 174.900 0.051 0.000 0.986 139 G CA -0.141 44.976 45.100 0.029 0.000 0.643 139 G HN 0.994 nan 8.290 nan 0.000 0.522 140 G N -0.333 108.513 108.800 0.075 0.000 2.598 140 G HA2 0.205 4.165 3.960 -0.000 0.000 0.244 140 G HA3 0.205 4.165 3.960 -0.000 0.000 0.244 140 G C 1.409 176.365 174.900 0.093 0.000 1.302 140 G CA 1.879 47.040 45.100 0.101 0.000 0.903 140 G HN 1.898 nan 8.290 nan 0.000 0.575 141 A N 0.088 122.941 122.820 0.056 0.000 1.908 141 A HA 0.109 4.429 4.320 -0.000 0.000 0.218 141 A C 0.759 178.414 177.584 0.118 0.000 1.181 141 A CA 3.189 55.270 52.037 0.073 0.000 0.627 141 A CB -1.453 17.523 19.000 -0.039 0.000 0.818 141 A HN 0.583 nan 8.150 nan 0.000 0.445 142 P HA -0.145 nan 4.420 nan 0.000 0.215 142 P C 1.302 178.688 177.300 0.143 0.000 1.153 142 P CA 1.206 64.353 63.100 0.078 0.000 0.853 142 P CB 0.000 31.735 31.700 0.058 0.000 0.788 143 E N -0.703 119.567 120.200 0.117 0.000 2.107 143 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 143 E C 2.140 178.822 176.600 0.137 0.000 0.982 143 E CA 0.673 57.142 56.400 0.115 0.000 0.809 143 E CB -0.686 29.062 29.700 0.080 0.000 0.756 143 E HN 0.293 nan 8.360 nan 0.000 0.459 144 I N 0.165 120.818 120.570 0.138 0.000 2.163 144 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 144 I C 2.198 178.367 176.117 0.086 0.000 1.085 144 I CA 1.394 62.752 61.300 0.098 0.000 1.347 144 I CB -0.339 37.700 38.000 0.064 0.000 1.044 144 I HN 0.112 nan 8.210 nan 0.000 0.408 145 Y N 0.321 120.661 120.300 0.066 0.000 2.242 145 Y HA -0.186 4.364 4.550 -0.000 0.000 0.291 145 Y C 2.755 178.717 175.900 0.104 0.000 1.137 145 Y CA 1.354 59.515 58.100 0.103 0.000 1.181 145 Y CB -0.397 38.172 38.460 0.181 0.000 0.989 145 Y HN 0.032 nan 8.280 nan 0.000 0.527 146 R N 0.846 121.502 120.500 0.260 0.000 2.083 146 R HA -0.223 4.117 4.340 -0.000 0.000 0.237 146 R C 1.990 178.386 176.300 0.161 0.000 1.137 146 R CA 2.033 58.244 56.100 0.185 0.000 0.951 146 R CB -0.137 30.255 30.300 0.155 0.000 0.851 146 R HN 0.277 nan 8.270 nan 0.000 0.434 147 K N 0.234 120.737 120.400 0.171 0.000 2.026 147 K HA -0.120 4.199 4.320 -0.000 0.000 0.208 147 K C 2.178 178.794 176.600 0.025 0.000 1.048 147 K CA 1.505 57.924 56.287 0.220 0.000 0.929 147 K CB -0.166 32.507 32.500 0.288 0.000 0.713 147 K HN 0.201 nan 8.250 nan 0.000 0.439 148 L N 0.403 121.614 121.223 -0.021 0.000 2.046 148 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 148 L C 2.581 179.411 176.870 -0.067 0.000 1.077 148 L CA 1.083 55.859 54.840 -0.106 0.000 0.747 148 L CB -0.575 41.395 42.059 -0.147 0.000 0.896 148 L HN 0.240 nan 8.230 nan 0.000 0.432 149 A N 0.024 122.856 122.820 0.020 0.000 1.877 149 A HA -0.270 4.049 4.320 -0.000 0.000 0.216 149 A C 2.252 179.846 177.584 0.017 0.000 1.186 149 A CA 1.868 53.931 52.037 0.042 0.000 0.620 149 A CB -0.560 18.498 19.000 0.096 0.000 0.822 149 A HN 0.494 nan 8.150 nan 0.000 0.443 150 E N -0.091 120.132 120.200 0.039 0.000 2.058 150 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 150 E C 1.919 178.484 176.600 -0.058 0.000 0.997 150 E CA 1.341 57.771 56.400 0.050 0.000 0.801 150 E CB -0.281 29.531 29.700 0.186 0.000 0.746 150 E HN 0.594 nan 8.360 nan 0.000 0.450 151 L N 0.337 121.428 121.223 -0.220 0.000 2.083 151 L HA -0.145 4.194 4.340 -0.000 0.000 0.209 151 L C 2.596 179.345 176.870 -0.202 0.000 1.083 151 L CA 1.834 56.454 54.840 -0.367 0.000 0.752 151 L CB -0.292 41.452 42.059 -0.525 0.000 0.899 151 L HN 0.416 nan 8.230 nan 0.000 0.433 152 T N -4.917 109.562 114.554 -0.124 0.000 3.054 152 T HA 0.270 4.620 4.350 -0.000 0.000 0.255 152 T C 1.233 175.933 174.700 -0.000 0.000 1.035 152 T CA 0.334 62.396 62.100 -0.063 0.000 0.941 152 T CB 0.751 69.593 68.868 -0.043 0.000 1.026 152 T HN 0.382 nan 8.240 nan 0.000 0.533 153 G N 2.048 110.835 108.800 -0.021 0.000 2.225 153 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.264 153 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.264 153 G C 0.431 175.399 174.900 0.114 0.000 1.060 153 G CA 0.457 45.585 45.100 0.047 0.000 0.833 153 G HN 1.161 nan 8.290 nan 0.000 0.498 154 T N -3.486 111.107 114.554 0.065 0.000 3.296 154 T HA 0.409 4.759 4.350 -0.000 0.000 0.285 154 T C 1.534 176.267 174.700 0.055 0.000 1.014 154 T CA 0.571 62.707 62.100 0.060 0.000 0.920 154 T CB 0.528 69.426 68.868 0.049 0.000 1.143 154 T HN 0.255 nan 8.240 nan 0.000 0.522 155 Q N 1.497 121.331 119.800 0.057 0.000 2.152 155 Q HA -0.117 4.223 4.340 -0.000 0.000 0.206 155 Q C 2.490 178.513 176.000 0.038 0.000 0.985 155 Q CA 1.938 57.774 55.803 0.055 0.000 0.863 155 Q CB -0.458 28.312 28.738 0.054 0.000 0.904 155 Q HN 0.630 nan 8.270 nan 0.000 0.422 156 S N -0.219 115.501 115.700 0.033 0.000 2.355 156 S HA -0.234 4.236 4.470 -0.000 0.000 0.222 156 S C 1.973 176.571 174.600 -0.003 0.000 1.031 156 S CA 1.342 59.551 58.200 0.016 0.000 0.993 156 S CB -0.128 63.083 63.200 0.018 0.000 0.859 156 S HN 0.295 nan 8.310 nan 0.000 0.453 157 Q N 0.587 120.387 119.800 0.001 0.000 2.167 157 Q HA 0.046 4.386 4.340 -0.000 0.000 0.202 157 Q C 1.956 177.921 176.000 -0.058 0.000 0.970 157 Q CA 1.240 57.029 55.803 -0.022 0.000 0.855 157 Q CB -0.765 27.971 28.738 -0.003 0.000 0.911 157 Q HN 0.563 nan 8.270 nan 0.000 0.438 158 L N -0.005 121.206 121.223 -0.020 0.000 2.056 158 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 158 L C 2.001 178.813 176.870 -0.096 0.000 1.078 158 L CA 2.153 56.971 54.840 -0.038 0.000 0.749 158 L CB -1.083 41.026 42.059 0.083 0.000 0.901 158 L HN 0.182 nan 8.230 nan 0.000 0.433 159 A N -0.328 122.468 122.820 -0.041 0.000 1.940 159 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 159 A C 2.273 179.813 177.584 -0.074 0.000 1.176 159 A CA 2.111 54.128 52.037 -0.035 0.000 0.631 159 A CB -0.885 18.111 19.000 -0.006 0.000 0.814 159 A HN 0.529 nan 8.150 nan 0.000 0.446 160 I N -0.557 119.956 120.570 -0.096 0.000 2.226 160 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 160 I C 2.372 178.373 176.117 -0.193 0.000 1.100 160 I CA 1.089 62.323 61.300 -0.109 0.000 1.374 160 I CB -0.307 37.640 38.000 -0.087 0.000 1.057 160 I HN 0.292 nan 8.210 nan 0.000 0.413 161 L N 0.271 121.278 121.223 -0.359 0.000 2.046 161 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 161 L C 2.493 178.961 176.870 -0.671 0.000 1.077 161 L CA 1.541 55.930 54.840 -0.752 0.000 0.747 161 L CB -0.566 40.650 42.059 -1.405 0.000 0.896 161 L HN 0.265 nan 8.230 nan 0.000 0.432 162 E N -0.430 119.543 120.200 -0.378 0.000 2.152 162 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 162 E C 2.166 178.808 176.600 0.071 0.000 0.983 162 E CA 0.651 57.074 56.400 0.038 0.000 0.818 162 E CB -0.028 29.727 29.700 0.092 0.000 0.758 162 E HN 0.252 nan 8.360 nan 0.000 0.467 163 R N 1.941 122.434 120.500 -0.012 0.000 2.075 163 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 163 R C 2.157 178.465 176.300 0.013 0.000 1.126 163 R CA 1.654 57.754 56.100 -0.001 0.000 0.963 163 R CB -0.294 29.995 30.300 -0.019 0.000 0.858 163 R HN -0.003 nan 8.270 nan 0.000 0.435 164 R N -1.106 119.397 120.500 0.006 0.000 2.083 164 R HA -0.218 4.122 4.340 -0.000 0.000 0.237 164 R C 2.047 178.424 176.300 0.127 0.000 1.137 164 R CA 1.862 57.988 56.100 0.043 0.000 0.951 164 R CB -0.668 29.645 30.300 0.021 0.000 0.851 164 R HN 0.392 nan 8.270 nan 0.000 0.434 165 Y N 1.474 121.812 120.300 0.064 0.000 2.181 165 Y HA -0.235 4.314 4.550 -0.000 0.000 0.288 165 Y C 2.344 178.284 175.900 0.067 0.000 1.146 165 Y CA 2.040 60.209 58.100 0.115 0.000 1.164 165 Y CB -0.596 38.009 38.460 0.243 0.000 0.982 165 Y HN 0.238 nan 8.280 nan 0.000 0.515 166 Q N -0.089 119.665 119.800 -0.077 0.000 2.077 166 Q HA -0.258 4.081 4.340 -0.000 0.000 0.206 166 Q C 2.343 178.268 176.000 -0.125 0.000 0.989 166 Q CA 2.176 57.889 55.803 -0.150 0.000 0.853 166 Q CB -0.422 28.286 28.738 -0.049 0.000 0.907 166 Q HN 0.574 nan 8.270 nan 0.000 0.418 167 A N 0.288 123.075 122.820 -0.054 0.000 1.933 167 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 167 A C 1.906 179.470 177.584 -0.034 0.000 1.175 167 A CA 1.631 53.648 52.037 -0.034 0.000 0.628 167 A CB -0.496 18.500 19.000 -0.007 0.000 0.814 167 A HN 0.564 nan 8.150 nan 0.000 0.444 168 Q N -0.628 119.159 119.800 -0.021 0.000 2.119 168 Q HA -0.090 4.250 4.340 -0.000 0.000 0.201 168 Q C 1.941 177.909 176.000 -0.053 0.000 0.972 168 Q CA 1.169 56.973 55.803 0.002 0.000 0.847 168 Q CB -0.236 28.557 28.738 0.092 0.000 0.903 168 Q HN 0.560 nan 8.270 nan 0.000 0.433 169 I N 1.394 121.858 120.570 -0.178 0.000 2.202 169 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 169 I C 1.715 177.768 176.117 -0.107 0.000 1.091 169 I CA 1.479 62.663 61.300 -0.193 0.000 1.368 169 I CB -1.246 36.526 38.000 -0.381 0.000 1.058 169 I HN 0.307 nan 8.210 nan 0.000 0.410 170 N N 0.785 119.424 118.700 -0.102 0.000 2.149 170 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 170 N C 1.905 177.390 175.510 -0.042 0.000 1.019 170 N CA 1.259 54.269 53.050 -0.066 0.000 0.857 170 N CB -0.069 38.384 38.487 -0.057 0.000 0.997 170 N HN 0.340 nan 8.380 nan 0.000 0.426 171 A N 1.089 123.891 122.820 -0.030 0.000 1.933 171 A HA -0.120 4.199 4.320 -0.000 0.000 0.218 171 A C 2.105 179.688 177.584 -0.002 0.000 1.175 171 A CA 0.990 53.021 52.037 -0.011 0.000 0.628 171 A CB -0.543 18.458 19.000 0.000 0.000 0.814 171 A HN 0.206 nan 8.150 nan 0.000 0.444 172 L N -0.161 121.063 121.223 0.002 0.000 2.027 172 L HA -0.079 4.260 4.340 -0.000 0.000 0.206 172 L C 2.234 179.103 176.870 -0.002 0.000 1.074 172 L CA 2.135 56.992 54.840 0.029 0.000 0.745 172 L CB -0.607 41.491 42.059 0.065 0.000 0.898 172 L HN 0.332 nan 8.230 nan 0.000 0.433 173 K N -0.637 119.737 120.400 -0.044 0.000 2.113 173 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 173 K C 1.923 178.486 176.600 -0.062 0.000 1.047 173 K CA 1.408 57.644 56.287 -0.085 0.000 0.928 173 K CB -0.376 32.071 32.500 -0.088 0.000 0.716 173 K HN 0.455 nan 8.250 nan 0.000 0.446 174 A N 0.662 123.459 122.820 -0.037 0.000 2.119 174 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 174 A C 1.973 179.548 177.584 -0.014 0.000 1.153 174 A CA 1.332 53.354 52.037 -0.026 0.000 0.692 174 A CB -0.444 18.545 19.000 -0.019 0.000 0.799 174 A HN 0.209 nan 8.150 nan 0.000 0.458 175 T N -0.336 114.214 114.554 -0.006 0.000 2.904 175 T HA 0.257 4.606 4.350 -0.000 0.000 0.267 175 T C 0.281 174.987 174.700 0.010 0.000 1.059 175 T CA 1.417 63.523 62.100 0.009 0.000 1.137 175 T CB -0.410 68.474 68.868 0.026 0.000 0.879 175 T HN 0.532 nan 8.240 nan 0.000 0.467 176 L N -1.964 119.257 121.223 -0.004 0.000 2.838 176 L HA 0.630 4.970 4.340 -0.000 0.000 0.266 176 L C -1.652 175.188 176.870 -0.050 0.000 1.040 176 L CA -1.322 53.517 54.840 -0.000 0.000 0.906 176 L CB 0.712 42.797 42.059 0.044 0.000 1.501 176 L HN -0.390 nan 8.230 nan 0.000 0.407 177 D N 0.248 120.624 120.400 -0.040 0.000 2.453 177 D HA 0.297 4.937 4.640 -0.000 0.000 0.223 177 D C 1.004 177.219 176.300 -0.142 0.000 1.183 177 D CA 0.638 54.591 54.000 -0.078 0.000 0.933 177 D CB 1.029 41.806 40.800 -0.038 0.000 1.038 177 D HN 0.732 nan 8.370 nan 0.000 0.513 178 S N 2.614 118.118 115.700 -0.326 0.000 2.453 178 S HA -0.174 4.296 4.470 -0.000 0.000 0.231 178 S C 1.450 175.794 174.600 -0.426 0.000 1.005 178 S CA 0.522 58.285 58.200 -0.727 0.000 0.949 178 S CB -0.185 62.173 63.200 -1.404 0.000 0.774 178 S HN 0.525 nan 8.310 nan 0.000 0.510 179 Q N 0.668 120.329 119.800 -0.232 0.000 2.541 179 Q HA 0.140 4.480 4.340 -0.000 0.000 0.215 179 Q C 1.436 177.411 176.000 -0.041 0.000 0.977 179 Q CA 0.726 56.464 55.803 -0.109 0.000 0.934 179 Q CB -0.136 28.557 28.738 -0.076 0.000 0.988 179 Q HN 0.567 nan 8.270 nan 0.000 0.521 180 K N -0.274 120.107 120.400 -0.032 0.000 2.402 180 K HA 0.250 4.570 4.320 -0.000 0.000 0.203 180 K C -0.245 176.401 176.600 0.077 0.000 1.077 180 K CA -0.073 56.228 56.287 0.022 0.000 1.051 180 K CB 1.043 33.554 32.500 0.018 0.000 0.907 180 K HN 0.040 nan 8.250 nan 0.000 0.554 181 I N 2.043 122.685 120.570 0.119 0.000 2.354 181 I HA 0.098 4.267 4.170 -0.000 0.000 0.292 181 I C 0.244 176.534 176.117 0.289 0.000 0.989 181 I CA -0.734 60.721 61.300 0.258 0.000 1.188 181 I CB 1.798 40.050 38.000 0.421 0.000 1.342 181 I HN -0.004 nan 8.210 nan 0.000 0.457 182 T N 4.067 118.744 114.554 0.206 0.000 2.882 182 T HA 0.710 5.059 4.350 -0.000 0.000 0.287 182 T C -0.182 174.567 174.700 0.082 0.000 0.992 182 T CA -0.657 61.513 62.100 0.117 0.000 1.076 182 T CB 1.581 70.491 68.868 0.070 0.000 0.961 182 T HN 0.440 nan 8.240 nan 0.000 0.490 183 V N -1.087 118.739 119.914 -0.147 0.000 3.102 183 V HA 0.979 5.099 4.120 -0.000 0.000 0.312 183 V C -0.423 175.412 176.094 -0.432 0.000 1.135 183 V CA -0.908 61.251 62.300 -0.234 0.000 1.022 183 V CB 1.691 33.272 31.823 -0.403 0.000 1.056 183 V HN 1.156 nan 8.190 nan 0.000 0.436 184 S N 0.592 116.223 115.700 -0.115 0.000 2.543 184 S HA 0.751 5.220 4.470 -0.000 0.000 0.271 184 S C -1.484 173.240 174.600 0.206 0.000 1.148 184 S CA -0.379 57.855 58.200 0.058 0.000 0.914 184 S CB 1.769 65.035 63.200 0.111 0.000 1.096 184 S HN 1.280 nan 8.310 nan 0.000 0.471 185 V N 6.148 126.213 119.914 0.251 0.000 2.409 185 V HA 0.634 4.754 4.120 -0.000 0.000 0.291 185 V C 0.151 176.280 176.094 0.058 0.000 1.020 185 V CA -0.605 61.767 62.300 0.119 0.000 0.848 185 V CB 0.821 32.666 31.823 0.037 0.000 0.990 185 V HN 0.840 nan 8.190 nan 0.000 0.430 186 I N 1.781 122.357 120.570 0.010 0.000 3.206 186 I HA 0.869 5.038 4.170 -0.000 0.000 0.313 186 I C -0.892 175.200 176.117 -0.043 0.000 1.103 186 I CA -0.834 60.478 61.300 0.020 0.000 0.985 186 I CB 2.466 40.509 38.000 0.073 0.000 1.240 186 I HN 0.689 nan 8.210 nan 0.000 0.464 187 Q N 2.156 121.949 119.800 -0.011 0.000 2.443 187 Q HA 0.517 4.857 4.340 -0.000 0.000 0.258 187 Q C -1.631 174.360 176.000 -0.016 0.000 0.967 187 Q CA -0.723 55.073 55.803 -0.011 0.000 0.951 187 Q CB 2.205 30.963 28.738 0.033 0.000 1.459 187 Q HN 1.095 nan 8.270 nan 0.000 0.415 188 A N 3.371 126.160 122.820 -0.052 0.000 2.548 188 A HA 0.203 4.523 4.320 -0.000 0.000 0.247 188 A C -0.202 177.372 177.584 -0.017 0.000 1.067 188 A CA 0.473 52.468 52.037 -0.070 0.000 0.757 188 A CB -0.194 18.743 19.000 -0.106 0.000 0.996 188 A HN 0.600 nan 8.150 nan 0.000 0.504 189 N N 1.709 120.401 118.700 -0.014 0.000 2.716 189 N HA 0.288 5.028 4.740 -0.000 0.000 0.253 189 N C -0.889 174.620 175.510 -0.001 0.000 1.170 189 N CA -0.293 52.761 53.050 0.008 0.000 0.807 189 N CB 0.252 38.754 38.487 0.024 0.000 1.183 189 N HN 0.620 nan 8.380 nan 0.000 0.524 190 Q N 1.853 121.652 119.800 -0.002 0.000 2.429 190 Q HA -0.209 4.131 4.340 -0.000 0.000 0.365 190 Q C 0.958 176.952 176.000 -0.009 0.000 1.384 190 Q CA 1.349 57.150 55.803 -0.002 0.000 1.089 190 Q CB -1.434 27.308 28.738 0.007 0.000 1.264 190 Q HN 0.988 nan 8.270 nan 0.000 0.342 191 G N -0.956 107.831 108.800 -0.022 0.000 2.195 191 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.246 191 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.246 191 G C 0.062 174.944 174.900 -0.031 0.000 0.984 191 G CA 0.447 45.532 45.100 -0.026 0.000 0.633 191 G HN 0.578 nan 8.290 nan 0.000 0.525 192 K N -0.476 119.908 120.400 -0.028 0.000 2.399 192 K HA 0.804 5.124 4.320 -0.000 0.000 0.260 192 K C -0.960 175.622 176.600 -0.029 0.000 1.049 192 K CA -1.190 55.082 56.287 -0.026 0.000 0.890 192 K CB 1.512 34.007 32.500 -0.008 0.000 1.430 192 K HN 0.118 nan 8.250 nan 0.000 0.459 193 I N 1.801 122.361 120.570 -0.018 0.000 2.330 193 I HA 0.257 4.427 4.170 -0.000 0.000 0.289 193 I C -0.179 175.950 176.117 0.020 0.000 1.001 193 I CA -0.596 60.699 61.300 -0.009 0.000 1.193 193 I CB 0.665 38.663 38.000 -0.004 0.000 1.345 193 I HN 0.607 nan 8.210 nan 0.000 0.461 194 N N 6.249 124.968 118.700 0.032 0.000 2.426 194 N HA 0.518 5.258 4.740 -0.000 0.000 0.275 194 N C -0.627 174.930 175.510 0.079 0.000 1.019 194 N CA -0.145 52.939 53.050 0.057 0.000 0.941 194 N CB 2.241 40.769 38.487 0.069 0.000 1.123 194 N HN 0.491 nan 8.380 nan 0.000 0.486 198 S N 0.750 116.354 115.700 -0.159 0.000 2.779 198 S HA 0.282 4.751 4.470 -0.000 0.000 0.293 198 S C -1.591 172.923 174.600 -0.143 0.000 1.150 198 S CA -0.490 57.586 58.200 -0.208 0.000 1.057 198 S CB 0.283 63.420 63.200 -0.105 0.000 1.021 198 S HN 0.357 nan 8.310 nan 0.000 0.485 199 Y N 7.843 128.032 120.300 -0.184 0.000 2.530 199 Y HA 0.216 4.766 4.550 -0.000 0.000 0.340 199 Y C 1.137 176.977 175.900 -0.100 0.000 1.247 199 Y CA 0.557 58.556 58.100 -0.168 0.000 1.727 199 Y CB -0.691 37.748 38.460 -0.035 0.000 1.613 199 Y HN 0.888 nan 8.280 nan 0.000 0.464 200 H N -0.291 118.644 119.070 -0.224 0.000 1.452 200 H HA -0.369 4.187 4.556 -0.000 0.000 0.090 200 H C 1.876 177.138 175.328 -0.111 0.000 1.001 200 H CA 1.183 57.097 56.048 -0.224 0.000 1.901 200 H CB -1.292 28.253 29.762 -0.362 0.000 2.257 200 H HN 0.511 nan 8.280 nan 0.000 0.961 201 S N 0.393 116.128 115.700 0.057 0.000 2.370 201 S HA -0.127 4.343 4.470 -0.000 0.000 0.226 201 S C 2.178 176.786 174.600 0.014 0.000 1.033 201 S CA 1.813 60.000 58.200 -0.021 0.000 1.011 201 S CB -0.353 62.813 63.200 -0.056 0.000 0.852 201 S HN 0.339 nan 8.310 nan 0.000 0.457 202 L N 1.633 122.906 121.223 0.083 0.000 2.017 202 L HA 0.120 4.460 4.340 -0.000 0.000 0.208 202 L C 2.351 179.227 176.870 0.011 0.000 1.073 202 L CA 2.390 57.244 54.840 0.023 0.000 0.745 202 L CB -1.458 40.632 42.059 0.051 0.000 0.894 202 L HN 0.344 nan 8.230 nan 0.000 0.432 203 G N -0.885 107.972 108.800 0.095 0.000 2.418 203 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 203 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 203 G C 1.806 176.732 174.900 0.043 0.000 1.158 203 G CA 0.781 45.926 45.100 0.076 0.000 0.771 203 G HN 0.438 nan 8.290 nan 0.000 0.545 204 R N -0.067 120.447 120.500 0.024 0.000 2.073 204 R HA -0.049 4.290 4.340 -0.000 0.000 0.234 204 R C 2.587 178.961 176.300 0.122 0.000 1.134 204 R CA 1.638 57.763 56.100 0.042 0.000 0.952 204 R CB -0.417 29.876 30.300 -0.012 0.000 0.850 204 R HN 0.242 nan 8.270 nan 0.000 0.433 205 V N 1.451 121.437 119.914 0.119 0.000 2.295 205 V HA -0.242 3.877 4.120 -0.000 0.000 0.246 205 V C 2.416 178.610 176.094 0.167 0.000 1.049 205 V CA 1.695 64.105 62.300 0.183 0.000 1.024 205 V CB -0.423 31.480 31.823 0.134 0.000 0.648 205 V HN 0.334 nan 8.190 nan 0.000 0.447 206 L N -0.581 120.710 121.223 0.113 0.000 2.042 206 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 206 L C 2.800 179.901 176.870 0.385 0.000 1.076 206 L CA 1.779 56.736 54.840 0.194 0.000 0.749 206 L CB -0.547 41.532 42.059 0.034 0.000 0.893 206 L HN 0.249 nan 8.230 nan 0.000 0.432 207 R N -0.385 120.289 120.500 0.291 0.000 2.073 207 R HA -0.107 4.233 4.340 -0.000 0.000 0.229 207 R C 1.861 178.259 176.300 0.164 0.000 1.120 207 R CA 1.254 57.496 56.100 0.236 0.000 0.967 207 R CB -0.335 30.023 30.300 0.097 0.000 0.862 207 R HN 0.301 nan 8.270 nan 0.000 0.436 208 D N 0.812 121.300 120.400 0.145 0.000 2.218 208 D HA -0.102 4.537 4.640 -0.000 0.000 0.204 208 D C 1.431 177.759 176.300 0.048 0.000 0.976 208 D CA 1.190 55.245 54.000 0.092 0.000 0.853 208 D CB -0.037 40.830 40.800 0.112 0.000 0.939 208 D HN 0.247 nan 8.370 nan 0.000 0.481 209 A N -0.543 122.340 122.820 0.104 0.000 2.238 209 A HA 0.418 4.738 4.320 -0.000 0.000 0.208 209 A C 1.810 179.328 177.584 -0.110 0.000 1.177 209 A CA 1.064 53.123 52.037 0.036 0.000 0.804 209 A CB -0.091 19.023 19.000 0.189 0.000 0.823 209 A HN 0.243 nan 8.150 nan 0.000 0.482 210 G N -1.879 106.912 108.800 -0.014 0.000 2.157 210 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.239 210 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.239 210 G C 0.035 174.876 174.900 -0.098 0.000 0.982 210 G CA -0.003 45.054 45.100 -0.072 0.000 0.650 210 G HN 0.315 nan 8.290 nan 0.000 0.527 211 F N 0.893 120.873 119.950 0.050 0.000 2.545 211 F HA 0.535 5.062 4.527 -0.000 0.000 0.348 211 F C 1.476 177.325 175.800 0.081 0.000 1.163 211 F CA 0.205 58.219 58.000 0.024 0.000 1.331 211 F CB 0.501 39.470 39.000 -0.051 0.000 1.138 211 F HN 0.001 nan 8.300 nan 0.000 0.602 212 R N 1.939 122.572 120.500 0.221 0.000 2.514 212 R HA 0.497 4.837 4.340 -0.000 0.000 0.301 212 R C -1.292 175.074 176.300 0.110 0.000 0.962 212 R CA -0.745 55.482 56.100 0.211 0.000 0.882 212 R CB 1.225 31.611 30.300 0.143 0.000 1.143 212 R HN 0.431 nan 8.270 nan 0.000 0.452 213 F N 2.412 122.413 119.950 0.085 0.000 2.403 213 F HA 0.393 4.920 4.527 -0.000 0.000 0.326 213 F C -1.515 174.326 175.800 0.068 0.000 1.081 213 F CA -2.346 55.696 58.000 0.069 0.000 1.041 213 F CB 0.897 39.907 39.000 0.018 0.000 1.234 213 F HN 0.258 nan 8.300 nan 0.000 0.503 214 P HA -0.001 nan 4.420 nan 0.000 0.267 214 P C -2.116 175.280 177.300 0.160 0.000 1.201 214 P CA -0.705 62.490 63.100 0.159 0.000 0.775 214 P CB 0.091 31.877 31.700 0.143 0.000 0.854 215 P HA -0.197 nan 4.420 nan 0.000 0.216 215 P C 1.450 178.810 177.300 0.101 0.000 1.154 215 P CA 1.021 64.182 63.100 0.102 0.000 0.865 215 P CB -0.186 31.562 31.700 0.080 0.000 0.789 216 L N -1.255 120.029 121.223 0.101 0.000 2.131 216 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 216 L C 2.113 179.043 176.870 0.100 0.000 1.092 216 L CA 1.704 56.599 54.840 0.092 0.000 0.759 216 L CB -0.959 41.153 42.059 0.089 0.000 0.903 216 L HN -0.071 nan 8.230 nan 0.000 0.435 217 I N -1.501 119.143 120.570 0.123 0.000 2.494 217 I HA -0.113 4.057 4.170 -0.000 0.000 0.250 217 I C 2.232 178.389 176.117 0.067 0.000 1.112 217 I CA 0.333 61.694 61.300 0.100 0.000 1.438 217 I CB -0.312 37.785 38.000 0.162 0.000 1.111 217 I HN 0.157 nan 8.210 nan 0.000 0.431 218 E N 0.977 121.235 120.200 0.096 0.000 2.118 218 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 218 E C 2.281 178.972 176.600 0.152 0.000 0.992 218 E CA 1.878 58.340 56.400 0.104 0.000 0.804 218 E CB -0.271 29.500 29.700 0.118 0.000 0.741 218 E HN 0.513 nan 8.360 nan 0.000 0.458 219 S N 0.357 116.124 115.700 0.112 0.000 2.522 219 S HA -0.010 4.459 4.470 -0.000 0.000 0.227 219 S C 1.194 175.838 174.600 0.074 0.000 0.986 219 S CA -0.139 58.111 58.200 0.083 0.000 0.929 219 S CB -0.439 62.799 63.200 0.063 0.000 0.769 219 S HN 0.068 nan 8.310 nan 0.000 0.529 220 I N 4.179 124.814 120.570 0.108 0.000 2.683 220 I HA 0.144 4.313 4.170 -0.000 0.000 0.286 220 I C -1.955 174.165 176.117 0.004 0.000 1.175 220 I CA -1.921 59.427 61.300 0.081 0.000 1.429 220 I CB 0.190 38.260 38.000 0.115 0.000 1.371 220 I HN 0.120 nan 8.210 nan 0.000 0.569 221 P HA -0.006 nan 4.420 nan 0.000 0.267 221 P C -0.531 176.588 177.300 -0.302 0.000 1.200 221 P CA -0.076 62.930 63.100 -0.156 0.000 0.772 221 P CB 0.403 32.049 31.700 -0.091 0.000 0.855 222 E N 0.806 120.730 120.200 -0.460 0.000 2.465 222 E HA 0.174 4.523 4.350 -0.000 0.000 0.260 222 E C 1.275 177.746 176.600 -0.214 0.000 0.980 222 E CA 1.038 57.122 56.400 -0.526 0.000 0.927 222 E CB -0.364 29.118 29.700 -0.362 0.000 0.934 222 E HN 0.798 nan 8.360 nan 0.000 0.459 223 G N 2.505 111.236 108.800 -0.115 0.000 2.179 223 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.260 223 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.260 223 G C 0.479 175.358 174.900 -0.034 0.000 0.977 223 G CA -0.099 44.974 45.100 -0.044 0.000 0.641 223 G HN 0.795 nan 8.290 nan 0.000 0.533 224 G N -0.601 108.178 108.800 -0.035 0.000 2.557 224 G HA2 0.896 4.856 3.960 -0.000 0.000 0.302 224 G HA3 0.896 4.856 3.960 -0.000 0.000 0.302 224 G C 0.007 174.915 174.900 0.013 0.000 1.311 224 G CA 0.012 45.104 45.100 -0.013 0.000 1.030 224 G HN 1.137 nan 8.290 nan 0.000 0.509 228 V N 1.148 121.079 119.914 0.029 0.000 2.656 228 V HA 0.477 4.597 4.120 -0.000 0.000 0.307 228 V C 0.323 176.427 176.094 0.017 0.000 1.051 228 V CA -0.801 61.517 62.300 0.030 0.000 0.893 228 V CB 1.958 33.807 31.823 0.042 0.000 0.999 228 V HN 0.675 nan 8.190 nan 0.000 0.426 229 S N 3.060 118.770 115.700 0.016 0.000 2.564 229 S HA 0.408 4.877 4.470 -0.000 0.000 0.278 229 S C 1.364 175.959 174.600 -0.007 0.000 1.333 229 S CA 0.097 58.299 58.200 0.003 0.000 1.048 229 S CB 1.452 64.656 63.200 0.007 0.000 0.900 229 S HN 1.213 nan 8.310 nan 0.000 0.505 230 A N 1.998 124.796 122.820 -0.037 0.000 1.978 230 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 230 A C 2.185 179.707 177.584 -0.103 0.000 1.170 230 A CA 1.618 53.610 52.037 -0.076 0.000 0.636 230 A CB -1.053 17.881 19.000 -0.110 0.000 0.810 230 A HN 1.041 nan 8.150 nan 0.000 0.448 231 E N -0.094 120.063 120.200 -0.070 0.000 2.209 231 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 231 E C 1.512 178.157 176.600 0.075 0.000 0.993 231 E CA 1.143 57.529 56.400 -0.023 0.000 0.819 231 E CB -0.300 29.412 29.700 0.020 0.000 0.745 231 E HN 0.609 nan 8.360 nan 0.000 0.477 232 R N 0.461 120.997 120.500 0.060 0.000 2.391 232 R HA 0.223 4.563 4.340 -0.000 0.000 0.249 232 R C 1.909 178.273 176.300 0.107 0.000 0.957 232 R CA -0.209 55.945 56.100 0.088 0.000 1.093 232 R CB -0.057 30.283 30.300 0.065 0.000 1.156 232 R HN 0.229 nan 8.270 nan 0.000 0.526 233 L N 1.190 122.483 121.223 0.117 0.000 2.021 233 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 233 L C -0.710 176.266 176.870 0.177 0.000 1.074 233 L CA 1.892 56.821 54.840 0.148 0.000 0.760 233 L CB -1.022 41.137 42.059 0.167 0.000 0.889 233 L HN 0.101 nan 8.230 nan 0.000 0.433 234 P HA -0.216 nan 4.420 nan 0.000 0.218 234 P C 1.001 178.366 177.300 0.109 0.000 1.146 234 P CA 1.386 64.574 63.100 0.147 0.000 0.820 234 P CB -0.052 31.724 31.700 0.127 0.000 0.778 235 E N -1.166 119.098 120.200 0.107 0.000 2.418 235 E HA -0.026 4.324 4.350 -0.000 0.000 0.197 235 E C 1.367 178.027 176.600 0.100 0.000 1.026 235 E CA 0.539 56.995 56.400 0.092 0.000 0.862 235 E CB -0.267 29.484 29.700 0.085 0.000 0.799 235 E HN 0.349 nan 8.360 nan 0.000 0.518 236 L N 0.568 121.858 121.223 0.112 0.000 2.640 236 L HA 0.154 4.494 4.340 -0.000 0.000 0.230 236 L C 0.633 177.576 176.870 0.122 0.000 1.123 236 L CA -0.411 54.503 54.840 0.122 0.000 0.900 236 L CB 0.194 42.327 42.059 0.123 0.000 1.146 236 L HN -0.042 nan 8.230 nan 0.000 0.484 237 D N 0.866 121.330 120.400 0.108 0.000 2.368 237 D HA 0.533 5.173 4.640 -0.000 0.000 0.240 237 D C -0.093 176.247 176.300 0.068 0.000 1.169 237 D CA 0.479 54.533 54.000 0.090 0.000 0.906 237 D CB 1.293 42.137 40.800 0.073 0.000 1.187 237 D HN 0.195 nan 8.370 nan 0.000 0.435 238 A N 1.702 124.549 122.820 0.045 0.000 2.536 238 A HA 0.305 4.625 4.320 -0.000 0.000 0.293 238 A C 0.307 177.886 177.584 -0.008 0.000 1.119 238 A CA -0.493 51.563 52.037 0.032 0.000 0.654 238 A CB 0.444 19.464 19.000 0.033 0.000 1.291 238 A HN 0.449 nan 8.150 nan 0.000 0.439 239 D N -0.489 119.914 120.400 0.006 0.000 2.123 239 D HA 0.013 4.653 4.640 -0.000 0.000 0.196 239 D C -0.250 175.828 176.300 -0.369 0.000 0.992 239 D CA 2.118 56.055 54.000 -0.106 0.000 0.833 239 D CB -0.118 40.723 40.800 0.068 0.000 0.954 239 D HN 0.334 nan 8.370 nan 0.000 0.455 240 F N -0.355 119.561 119.950 -0.056 0.000 2.539 240 F HA 0.356 4.883 4.527 -0.000 0.000 0.318 240 F C -0.315 175.390 175.800 -0.158 0.000 1.135 240 F CA -0.950 56.949 58.000 -0.168 0.000 0.915 240 F CB 2.238 41.097 39.000 -0.235 0.000 1.176 240 F HN -0.440 nan 8.300 nan 0.000 0.440 241 V N 4.576 124.456 119.914 -0.056 0.000 2.384 241 V HA 0.401 4.520 4.120 -0.000 0.000 0.287 241 V C -0.570 175.386 176.094 -0.230 0.000 1.020 241 V CA -0.846 61.466 62.300 0.020 0.000 0.850 241 V CB 1.186 33.126 31.823 0.195 0.000 0.987 241 V HN 0.489 nan 8.190 nan 0.000 0.436 242 F N 3.081 122.972 119.950 -0.098 0.000 2.422 242 F HA 0.831 5.358 4.527 -0.000 0.000 0.333 242 F C 0.540 176.197 175.800 -0.237 0.000 1.095 242 F CA -0.309 57.569 58.000 -0.203 0.000 1.038 242 F CB 1.831 40.736 39.000 -0.158 0.000 1.156 242 F HN 0.579 nan 8.300 nan 0.000 0.483 243 A N 0.928 123.660 122.820 -0.146 0.000 2.566 243 A HA 0.829 5.148 4.320 -0.000 0.000 0.292 243 A C -0.721 176.834 177.584 -0.048 0.000 1.112 243 A CA -0.673 51.292 52.037 -0.120 0.000 0.707 243 A CB 1.504 20.465 19.000 -0.064 0.000 1.302 243 A HN 0.706 nan 8.150 nan 0.000 0.409 244 T N -1.059 113.476 114.554 -0.032 0.000 2.924 244 T HA 0.830 5.180 4.350 -0.000 0.000 0.291 244 T C -0.677 174.123 174.700 0.166 0.000 1.045 244 T CA -0.577 61.547 62.100 0.041 0.000 1.015 244 T CB 1.527 70.379 68.868 -0.027 0.000 1.103 244 T HN 1.457 nan 8.240 nan 0.000 0.496 245 W N 0.462 121.778 121.300 0.028 0.000 2.883 245 W HA 0.582 5.242 4.660 -0.000 0.000 0.335 245 W C -1.145 175.399 176.519 0.042 0.000 1.083 245 W CA -1.214 56.152 57.345 0.035 0.000 1.233 245 W CB 0.942 30.423 29.460 0.035 0.000 1.412 245 W HN 0.653 nan 8.180 nan 0.000 0.490 246 R N 1.497 122.084 120.500 0.145 0.000 2.267 246 R HA 0.360 4.700 4.340 -0.000 0.000 0.319 246 R C 1.005 177.366 176.300 0.100 0.000 1.067 246 R CA 0.251 56.354 56.100 0.005 0.000 0.936 246 R CB 1.126 31.465 30.300 0.064 0.000 1.006 246 R HN 0.863 nan 8.270 nan 0.000 0.452 247 G N 2.056 110.758 108.800 -0.163 0.000 3.274 247 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.250 247 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.250 247 G C 0.681 175.587 174.900 0.010 0.000 1.024 247 G CA -0.314 44.806 45.100 0.035 0.000 0.840 247 G HN 0.678 nan 8.290 nan 0.000 0.522 248 D N 0.199 120.571 120.400 -0.047 0.000 2.309 248 D HA -0.075 4.565 4.640 -0.000 0.000 0.212 248 D C 0.995 177.284 176.300 -0.017 0.000 0.968 248 D CA 0.864 54.838 54.000 -0.044 0.000 0.882 248 D CB 0.075 40.854 40.800 -0.035 0.000 0.918 248 D HN 0.117 nan 8.370 nan 0.000 0.503 249 T N -0.853 113.717 114.554 0.026 0.000 3.296 249 T HA 0.421 4.771 4.350 -0.000 0.000 0.285 249 T C 1.053 175.781 174.700 0.046 0.000 1.014 249 T CA 0.318 62.437 62.100 0.031 0.000 0.920 249 T CB 0.243 69.138 68.868 0.045 0.000 1.143 249 T HN 0.402 nan 8.240 nan 0.000 0.522 250 G N 0.806 109.640 108.800 0.058 0.000 2.159 250 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.256 250 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.256 250 G C 0.485 175.451 174.900 0.110 0.000 0.977 250 G CA -0.200 44.942 45.100 0.070 0.000 0.652 250 G HN 0.856 nan 8.290 nan 0.000 0.531 251 G N -0.376 108.522 108.800 0.163 0.000 2.569 251 G HA2 0.552 4.511 3.960 -0.000 0.000 0.249 251 G HA3 0.552 4.511 3.960 -0.000 0.000 0.249 251 G C -0.039 175.059 174.900 0.329 0.000 1.216 251 G CA 0.054 45.287 45.100 0.221 0.000 0.845 251 G HN 0.479 nan 8.290 nan 0.000 0.568 252 K N 1.341 121.818 120.400 0.129 0.000 2.444 252 K HA 0.313 4.633 4.320 -0.000 0.000 0.252 252 K C -1.950 174.333 176.600 -0.528 0.000 0.993 252 K CA -1.762 54.360 56.287 -0.274 0.000 0.847 252 K CB 2.822 35.206 32.500 -0.193 0.000 1.340 252 K HN 0.064 nan 8.250 nan 0.000 0.446 253 P HA -0.175 nan 4.420 nan 0.000 0.222 253 P C 0.981 178.104 177.300 -0.296 0.000 1.147 253 P CA 1.118 63.661 63.100 -0.928 0.000 0.790 253 P CB 0.296 31.401 31.700 -0.991 0.000 0.780 254 Q N -0.182 119.488 119.800 -0.217 0.000 2.224 254 Q HA -0.161 4.178 4.340 -0.000 0.000 0.203 254 Q C 1.172 177.164 176.000 -0.013 0.000 0.970 254 Q CA 1.257 57.015 55.803 -0.075 0.000 0.865 254 Q CB -0.282 28.415 28.738 -0.069 0.000 0.922 254 Q HN 0.180 nan 8.270 nan 0.000 0.445 255 D N 0.314 120.708 120.400 -0.010 0.000 2.144 255 D HA -0.160 4.480 4.640 -0.000 0.000 0.200 255 D C 1.580 177.914 176.300 0.057 0.000 0.978 255 D CA 0.975 54.997 54.000 0.037 0.000 0.833 255 D CB -0.048 40.791 40.800 0.066 0.000 0.961 255 D HN 0.248 nan 8.370 nan 0.000 0.470 256 E N 0.457 120.706 120.200 0.081 0.000 2.150 256 E HA -0.019 4.330 4.350 -0.000 0.000 0.193 256 E C 2.146 178.779 176.600 0.054 0.000 0.985 256 E CA 0.327 56.782 56.400 0.091 0.000 0.814 256 E CB -0.221 29.584 29.700 0.176 0.000 0.752 256 E HN 0.244 nan 8.360 nan 0.000 0.466 257 L N -0.486 120.795 121.223 0.097 0.000 2.141 257 L HA -0.101 4.238 4.340 -0.000 0.000 0.209 257 L C 2.342 179.292 176.870 0.132 0.000 1.094 257 L CA 0.996 55.937 54.840 0.167 0.000 0.763 257 L CB -0.467 41.706 42.059 0.191 0.000 0.908 257 L HN 0.175 nan 8.230 nan 0.000 0.437 258 A N -0.512 122.351 122.820 0.072 0.000 1.898 258 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 258 A C 1.526 179.121 177.584 0.018 0.000 1.181 258 A CA 1.223 53.293 52.037 0.055 0.000 0.620 258 A CB -0.667 18.356 19.000 0.038 0.000 0.819 258 A HN 0.351 nan 8.150 nan 0.000 0.442 262 K N 0.944 121.349 120.400 0.008 0.000 2.057 262 K HA 0.066 4.386 4.320 -0.000 0.000 0.206 262 K C 1.521 178.104 176.600 -0.027 0.000 1.050 262 K CA 0.971 57.255 56.287 -0.006 0.000 0.935 262 K CB -0.507 31.986 32.500 -0.011 0.000 0.715 262 K HN 0.005 nan 8.250 nan 0.000 0.439 266 G N 2.042 110.867 108.800 0.042 0.000 2.246 266 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.273 266 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.273 266 G C 0.973 175.868 174.900 -0.008 0.000 1.055 266 G CA 0.543 45.618 45.100 -0.043 0.000 0.851 266 G HN 0.776 nan 8.290 nan 0.000 0.500 267 W N -1.340 119.929 121.300 -0.052 0.000 2.342 267 W HA -0.170 4.490 4.660 -0.000 0.000 0.297 267 W C 2.144 178.671 176.519 0.013 0.000 1.213 267 W CA 0.926 58.224 57.345 -0.078 0.000 1.251 267 W CB -1.556 27.829 29.460 -0.125 0.000 1.136 267 W HN 0.530 nan 8.180 nan 0.000 0.526 268 c N 2.328 120.356 118.600 -0.953 0.000 2.403 268 c HA -0.238 4.331 4.570 -0.000 0.000 0.277 268 c C 2.875 176.790 174.090 -0.291 0.000 1.248 268 c CA 1.867 57.662 56.329 -0.889 0.000 1.762 268 c CB -0.966 40.915 42.510 -1.049 0.000 2.014 268 c HN 0.370 nan 8.230 nan 0.000 0.486 269 Q N -0.734 118.985 119.800 -0.135 0.000 2.291 269 Q HA -0.053 4.287 4.340 -0.000 0.000 0.206 269 Q C 1.692 177.687 176.000 -0.008 0.000 0.976 269 Q CA 1.353 57.125 55.803 -0.052 0.000 0.875 269 Q CB -0.559 28.161 28.738 -0.031 0.000 0.927 269 Q HN 0.820 nan 8.270 nan 0.000 0.450 270 F N -0.275 119.641 119.950 -0.055 0.000 2.789 270 F HA 0.107 4.634 4.527 -0.000 0.000 0.300 270 F C 0.566 176.375 175.800 0.016 0.000 1.132 270 F CA -0.001 58.000 58.000 0.002 0.000 1.404 270 F CB 0.559 39.589 39.000 0.051 0.000 1.114 270 F HN -0.097 nan 8.300 nan 0.000 0.584 271 L N 0.234 121.546 121.223 0.148 0.000 2.319 271 L HA 0.227 4.567 4.340 -0.000 0.000 0.281 271 L C 1.487 178.358 176.870 0.001 0.000 1.005 271 L CA -0.438 54.457 54.840 0.092 0.000 0.828 271 L CB 1.610 43.757 42.059 0.147 0.000 1.227 271 L HN 0.027 nan 8.230 nan 0.000 0.415 272 T N -0.632 113.911 114.554 -0.018 0.000 2.759 272 T HA -0.245 4.105 4.350 -0.000 0.000 0.269 272 T C 1.766 176.421 174.700 -0.076 0.000 1.042 272 T CA 1.335 63.401 62.100 -0.057 0.000 1.140 272 T CB -0.049 68.785 68.868 -0.057 0.000 0.864 272 T HN 0.630 nan 8.240 nan 0.000 0.455 273 A N 0.399 123.184 122.820 -0.058 0.000 1.908 273 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 273 A C 2.878 180.430 177.584 -0.054 0.000 1.181 273 A CA 1.631 53.613 52.037 -0.091 0.000 0.627 273 A CB -1.576 17.392 19.000 -0.053 0.000 0.818 273 A HN 0.724 nan 8.150 nan 0.000 0.445 274 c N -0.619 117.970 118.600 -0.018 0.000 2.457 274 c HA 0.007 4.577 4.570 -0.000 0.000 0.278 274 c C 2.852 176.846 174.090 -0.160 0.000 1.309 274 c CA 0.970 57.240 56.329 -0.097 0.000 1.735 274 c CB -1.305 41.040 42.510 -0.276 0.000 1.992 274 c HN 0.604 nan 8.230 nan 0.000 0.493 275 R N 0.435 120.847 120.500 -0.146 0.000 2.096 275 R HA -0.077 4.262 4.340 -0.000 0.000 0.235 275 R C 2.084 178.314 176.300 -0.116 0.000 1.127 275 R CA 1.756 57.772 56.100 -0.140 0.000 0.968 275 R CB -0.413 29.815 30.300 -0.119 0.000 0.861 275 R HN 0.498 nan 8.270 nan 0.000 0.440 276 S N -0.745 114.888 115.700 -0.111 0.000 2.593 276 S HA 0.119 4.588 4.470 -0.000 0.000 0.217 276 S C 0.904 175.441 174.600 -0.104 0.000 0.966 276 S CA 0.546 58.680 58.200 -0.110 0.000 0.914 276 S CB 1.016 64.136 63.200 -0.134 0.000 0.776 276 S HN 0.633 nan 8.310 nan 0.000 0.523 277 G N 2.422 111.169 108.800 -0.088 0.000 2.225 277 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.264 277 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.264 277 G C 0.177 175.042 174.900 -0.059 0.000 1.060 277 G CA -0.246 44.823 45.100 -0.051 0.000 0.833 277 G HN 0.502 nan 8.290 nan 0.000 0.498 278 R N -0.775 119.657 120.500 -0.113 0.000 2.748 278 R HA 0.262 4.601 4.340 -0.000 0.000 0.395 278 R C -0.367 175.887 176.300 -0.077 0.000 1.128 278 R CA -0.514 55.458 56.100 -0.213 0.000 1.042 278 R CB 0.674 30.544 30.300 -0.717 0.000 1.392 278 R HN 0.412 nan 8.270 nan 0.000 0.582 279 Y N 0.717 120.954 120.300 -0.105 0.000 2.342 279 Y HA 0.355 4.905 4.550 -0.000 0.000 0.338 279 Y C -0.729 175.134 175.900 -0.062 0.000 0.965 279 Y CA -0.840 57.224 58.100 -0.060 0.000 1.159 279 Y CB 1.065 39.551 38.460 0.043 0.000 1.157 279 Y HN -0.223 nan 8.280 nan 0.000 0.486 280 V N 8.097 127.667 119.914 -0.574 0.000 2.448 280 V HA 0.371 4.490 4.120 -0.000 0.000 0.295 280 V C -0.415 175.449 176.094 -0.384 0.000 1.025 280 V CA -0.974 61.078 62.300 -0.413 0.000 0.859 280 V CB 1.570 33.082 31.823 -0.518 0.000 0.988 280 V HN 0.695 nan 8.190 nan 0.000 0.431 281 L N 5.715 126.852 121.223 -0.143 0.000 2.272 281 L HA 0.592 4.932 4.340 -0.000 0.000 0.289 281 L C -0.842 176.184 176.870 0.260 0.000 1.032 281 L CA -0.327 54.541 54.840 0.047 0.000 0.810 281 L CB 1.552 43.663 42.059 0.086 0.000 1.205 281 L HN 0.501 nan 8.230 nan 0.000 0.422 282 I N 2.153 122.897 120.570 0.290 0.000 2.433 282 I HA 0.182 4.351 4.170 -0.000 0.000 0.292 282 I C 0.406 176.516 176.117 -0.011 0.000 1.001 282 I CA -0.069 61.358 61.300 0.212 0.000 1.119 282 I CB 2.099 40.175 38.000 0.127 0.000 1.289 282 I HN 0.457 nan 8.210 nan 0.000 0.438 283 S N 5.450 121.030 115.700 -0.201 0.000 2.596 283 S HA 0.020 4.489 4.470 -0.000 0.000 0.298 283 S C 1.422 175.734 174.600 -0.482 0.000 1.255 283 S CA 0.171 57.868 58.200 -0.838 0.000 1.083 283 S CB 0.203 63.088 63.200 -0.525 0.000 0.837 283 S HN 0.706 nan 8.310 nan 0.000 0.499 284 R N 3.363 123.552 120.500 -0.519 0.000 2.090 284 R HA -0.046 4.294 4.340 -0.000 0.000 0.228 284 R C 2.167 178.379 176.300 -0.147 0.000 1.110 284 R CA 1.597 57.580 56.100 -0.195 0.000 0.973 284 R CB -0.293 29.939 30.300 -0.114 0.000 0.869 284 R HN 0.917 nan 8.270 nan 0.000 0.440 285 E N 0.372 120.448 120.200 -0.206 0.000 2.070 285 E HA -0.253 4.097 4.350 -0.000 0.000 0.197 285 E C 1.458 177.989 176.600 -0.116 0.000 1.004 285 E CA 1.944 58.259 56.400 -0.142 0.000 0.805 285 E CB 0.130 29.746 29.700 -0.140 0.000 0.744 285 E HN 0.363 nan 8.360 nan 0.000 0.451 286 E N 0.190 120.318 120.200 -0.119 0.000 2.072 286 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 286 E C 1.841 178.403 176.600 -0.063 0.000 0.985 286 E CA 1.150 57.502 56.400 -0.080 0.000 0.801 286 E CB -0.239 29.422 29.700 -0.066 0.000 0.750 286 E HN 0.368 nan 8.360 nan 0.000 0.452 287 A N 1.124 123.918 122.820 -0.043 0.000 2.019 287 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 287 A C 2.190 179.775 177.584 0.001 0.000 1.164 287 A CA 1.380 53.437 52.037 0.033 0.000 0.644 287 A CB -0.832 18.252 19.000 0.139 0.000 0.805 287 A HN 0.450 nan 8.150 nan 0.000 0.449 288 I N -3.522 116.972 120.570 -0.127 0.000 3.645 288 I HA 0.156 4.326 4.170 -0.000 0.000 0.300 288 I C 1.104 177.006 176.117 -0.359 0.000 1.260 288 I CA 0.394 61.453 61.300 -0.401 0.000 1.365 288 I CB -0.200 37.478 38.000 -0.537 0.000 1.077 288 I HN 0.177 nan 8.210 nan 0.000 0.439 289 S N 3.259 118.846 115.700 -0.188 0.000 2.572 289 S HA 0.021 4.491 4.470 -0.000 0.000 0.279 289 S C 1.019 175.548 174.600 -0.118 0.000 1.341 289 S CA 0.079 58.199 58.200 -0.132 0.000 1.043 289 S CB 0.440 63.596 63.200 -0.074 0.000 0.887 289 S HN 0.651 nan 8.310 nan 0.000 0.516 290 N N 2.150 120.800 118.700 -0.083 0.000 2.449 290 N HA 0.013 4.753 4.740 -0.000 0.000 0.191 290 N C 0.322 175.791 175.510 -0.068 0.000 1.161 290 N CA 0.250 53.261 53.050 -0.064 0.000 0.863 290 N CB -0.580 37.906 38.487 -0.003 0.000 0.980 290 N HN 0.522 nan 8.380 nan 0.000 0.458 291 S N -0.905 114.766 115.700 -0.048 0.000 2.603 291 S HA 0.232 4.702 4.470 -0.000 0.000 0.268 291 S C 0.746 175.199 174.600 -0.246 0.000 1.317 291 S CA -0.746 57.445 58.200 -0.014 0.000 1.012 291 S CB 0.196 63.441 63.200 0.075 0.000 0.926 291 S HN 0.057 nan 8.310 nan 0.000 0.539 292 F N 1.112 120.955 119.950 -0.179 0.000 2.234 292 F HA 0.047 4.574 4.527 -0.000 0.000 0.299 292 F C 2.735 178.470 175.800 -0.107 0.000 1.087 292 F CA 1.255 59.124 58.000 -0.219 0.000 1.340 292 F CB -1.007 37.867 39.000 -0.211 0.000 1.031 292 F HN 0.795 nan 8.300 nan 0.000 0.500 293 A N -0.457 122.429 122.820 0.109 0.000 1.873 293 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 293 A C 2.437 180.033 177.584 0.020 0.000 1.193 293 A CA 2.370 54.445 52.037 0.063 0.000 0.629 293 A CB -1.234 17.797 19.000 0.053 0.000 0.826 293 A HN 0.307 nan 8.150 nan 0.000 0.447 294 S N -0.253 115.434 115.700 -0.021 0.000 2.368 294 S HA -0.094 4.376 4.470 -0.000 0.000 0.225 294 S C 1.829 176.398 174.600 -0.052 0.000 1.030 294 S CA 1.410 59.584 58.200 -0.043 0.000 0.999 294 S CB -0.508 62.650 63.200 -0.070 0.000 0.844 294 S HN 0.489 nan 8.310 nan 0.000 0.459 295 L N 0.879 122.034 121.223 -0.114 0.000 2.043 295 L HA -0.142 4.197 4.340 -0.000 0.000 0.212 295 L C 2.743 179.645 176.870 0.052 0.000 1.075 295 L CA 1.367 56.139 54.840 -0.112 0.000 0.752 295 L CB -1.130 40.680 42.059 -0.415 0.000 0.891 295 L HN 0.427 nan 8.230 nan 0.000 0.432 296 G N 0.038 108.882 108.800 0.073 0.000 2.402 296 G HA2 -0.072 3.887 3.960 -0.000 0.000 0.216 296 G HA3 -0.072 3.887 3.960 -0.000 0.000 0.216 296 G C 1.013 175.952 174.900 0.065 0.000 1.162 296 G CA 0.117 45.277 45.100 0.100 0.000 0.777 296 G HN 0.085 nan 8.290 nan 0.000 0.539 300 A N 0.326 123.174 122.820 0.047 0.000 1.877 300 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 300 A C 1.999 179.605 177.584 0.037 0.000 1.186 300 A CA 2.091 54.152 52.037 0.041 0.000 0.620 300 A CB -0.718 18.307 19.000 0.042 0.000 0.822 300 A HN 0.627 nan 8.150 nan 0.000 0.443 301 Q N -0.629 119.194 119.800 0.039 0.000 2.050 301 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 301 Q C 2.087 178.118 176.000 0.052 0.000 0.980 301 Q CA 1.631 57.465 55.803 0.052 0.000 0.840 301 Q CB -0.369 28.409 28.738 0.067 0.000 0.898 301 Q HN 0.739 nan 8.270 nan 0.000 0.424 302 I N 0.751 121.332 120.570 0.017 0.000 2.194 302 I HA -0.366 3.804 4.170 -0.000 0.000 0.246 302 I C 2.685 178.786 176.117 -0.027 0.000 1.093 302 I CA 1.407 62.690 61.300 -0.028 0.000 1.355 302 I CB -0.357 37.545 38.000 -0.162 0.000 1.046 302 I HN 0.321 nan 8.210 nan 0.000 0.413 303 Q N 0.881 120.688 119.800 0.011 0.000 1.985 303 Q HA -0.266 4.074 4.340 -0.000 0.000 0.207 303 Q C 2.374 178.376 176.000 0.004 0.000 0.996 303 Q CA 3.047 58.864 55.803 0.024 0.000 0.851 303 Q CB -0.083 28.676 28.738 0.035 0.000 0.921 303 Q HN 0.611 nan 8.270 nan 0.000 0.418 304 S N -0.197 115.510 115.700 0.012 0.000 2.423 304 S HA -0.120 4.349 4.470 -0.000 0.000 0.231 304 S C 1.852 176.452 174.600 -0.000 0.000 1.014 304 S CA 0.763 58.971 58.200 0.013 0.000 0.965 304 S CB -0.175 63.040 63.200 0.024 0.000 0.785 304 S HN 0.350 nan 8.310 nan 0.000 0.495 305 Q N 0.977 120.767 119.800 -0.017 0.000 2.083 305 Q HA 0.150 4.490 4.340 -0.000 0.000 0.198 305 Q C 2.321 178.231 176.000 -0.149 0.000 0.969 305 Q CA 1.120 56.900 55.803 -0.040 0.000 0.838 305 Q CB -0.310 28.416 28.738 -0.021 0.000 0.900 305 Q HN 0.614 nan 8.270 nan 0.000 0.436 306 I N -0.287 120.089 120.570 -0.324 0.000 2.277 306 I HA -0.121 4.048 4.170 -0.000 0.000 0.243 306 I C 1.892 177.910 176.117 -0.165 0.000 1.094 306 I CA 1.078 61.979 61.300 -0.665 0.000 1.393 306 I CB -0.072 37.480 38.000 -0.745 0.000 1.078 306 I HN 0.009 nan 8.210 nan 0.000 0.417 307 A N -0.180 122.608 122.820 -0.054 0.000 2.382 307 A HA 0.369 4.689 4.320 -0.000 0.000 0.228 307 A C 1.674 179.279 177.584 0.035 0.000 1.217 307 A CA 0.572 52.623 52.037 0.024 0.000 0.923 307 A CB -0.045 18.974 19.000 0.033 0.000 0.979 307 A HN 0.379 nan 8.150 nan 0.000 0.515 308 G N -0.804 108.011 108.800 0.026 0.000 3.805 308 G HA2 0.406 4.366 3.960 -0.000 0.000 0.290 308 G HA3 0.406 4.366 3.960 -0.000 0.000 0.290 308 G C 0.163 175.086 174.900 0.038 0.000 1.077 308 G CA -0.269 44.849 45.100 0.031 0.000 0.852 308 G HN 0.151 nan 8.290 nan 0.000 0.531 309 R N 1.546 122.079 120.500 0.055 0.000 2.687 309 R HA 0.345 4.684 4.340 -0.000 0.000 0.264 309 R C -2.553 173.791 176.300 0.072 0.000 1.715 309 R CA -1.582 54.555 56.100 0.061 0.000 1.633 309 R CB 0.474 30.816 30.300 0.070 0.000 1.353 309 R HN 0.028 nan 8.270 nan 0.000 0.653 310 P HA 0.095 nan 4.420 nan 0.000 0.267 310 P C -0.584 176.738 177.300 0.037 0.000 1.205 310 P CA -0.000 63.129 63.100 0.050 0.000 0.765 310 P CB 0.854 32.575 31.700 0.036 0.000 0.828 311 L N 5.022 126.265 121.223 0.032 0.000 2.357 311 L HA 0.439 4.779 4.340 -0.000 0.000 0.273 311 L C -0.723 176.150 176.870 0.004 0.000 1.080 311 L CA -1.665 53.182 54.840 0.012 0.000 0.803 311 L CB -0.280 41.778 42.059 -0.003 0.000 1.174 311 L HN 0.424 nan 8.230 nan 0.000 0.443 312 P HA 0.000 nan 4.420 nan 0.000 0.216 312 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 312 P CB 0.000 31.695 31.700 -0.008 0.000 0.726