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 1p9e_1_A DATA FIRST_RESID 36 DATA SEQUENCE AAPQVRTSAP GYYRMLLGDF EITALSDGTV ALPVDKRLNQ PAPKTQSALA DATA SEQUENCE KSFQKAPLET SVTGYLVNTG SKLVLVDTGA AGLFGPTLGR LAANLKAAGY DATA SEQUENCE QPEQVDEIYI THMHPDHVGG LMVGEQLAFP NAVVRADQKE ADFWLSQTNL DATA SEQUENCE DKAPDDESKG FFKGAMASLN PYVKAGKFKP FSGNTDLVPG IKALASHGHT DATA SEQUENCE PGHTTYVVES QGQKLALLGD LILVAAVQFD DPSVTTQLDS DSKSVAVERK DATA SEQUENCE KAFADAAKGG YLIAASHLSF PGIGHIRAEG KGYRFVPVNY SVVN 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 36 A HA 0.000 nan 4.320 nan 0.000 0.244 36 A C 0.000 177.584 177.584 0.000 0.000 1.274 36 A CA 0.000 52.037 52.037 0.000 0.000 0.836 36 A CB 0.000 19.000 19.000 0.000 0.000 0.831 37 A N 0.548 123.368 122.820 0.000 0.000 2.604 37 A HA 0.897 5.215 4.320 -0.003 0.000 0.295 37 A C -3.026 174.558 177.584 0.001 0.000 1.067 37 A CA -0.819 51.218 52.037 0.001 0.000 0.683 37 A CB 0.686 19.686 19.000 0.001 0.000 1.281 37 A HN 1.145 nan 8.150 nan 0.000 0.407 38 P HA 0.309 nan 4.420 nan 0.000 0.278 38 P C -0.821 176.480 177.300 0.001 0.000 1.238 38 P CA -0.192 62.909 63.100 0.001 0.000 0.794 38 P CB 0.617 32.318 31.700 0.001 0.000 0.955 39 Q N 0.827 120.628 119.800 0.001 0.000 2.311 39 Q HA 0.070 4.409 4.340 -0.003 0.000 0.272 39 Q C 1.077 177.078 176.000 0.002 0.000 1.012 39 Q CA -0.343 55.461 55.803 0.002 0.000 0.891 39 Q CB 1.092 29.831 28.738 0.002 0.000 1.201 39 Q HN 0.233 nan 8.270 nan 0.000 0.391 40 V N 2.586 122.502 119.914 0.002 0.000 2.488 40 V HA -0.143 3.975 4.120 -0.003 0.000 0.246 40 V C 0.752 176.848 176.094 0.003 0.000 1.046 40 V CA 0.681 62.983 62.300 0.003 0.000 1.053 40 V CB -0.531 31.294 31.823 0.003 0.000 0.679 40 V HN 0.907 nan 8.190 nan 0.000 0.458 41 R N 1.377 121.879 120.500 0.003 0.000 3.251 41 R HA -0.164 4.174 4.340 -0.003 0.000 0.249 41 R C 0.074 176.376 176.300 0.004 0.000 0.949 41 R CA 0.857 56.959 56.100 0.004 0.000 0.645 41 R CB -2.073 28.229 30.300 0.004 0.000 1.065 41 R HN 0.736 nan 8.270 nan 0.000 0.452 42 T N -3.551 111.006 114.554 0.004 0.000 2.912 42 T HA 0.534 4.883 4.350 -0.003 0.000 0.299 42 T C 0.154 174.857 174.700 0.005 0.000 1.052 42 T CA -0.796 61.307 62.100 0.004 0.000 0.996 42 T CB 2.329 71.200 68.868 0.006 0.000 1.070 42 T HN 0.064 nan 8.240 nan 0.000 0.465 43 S N 1.425 117.127 115.700 0.003 0.000 2.614 43 S HA 0.669 5.138 4.470 -0.003 0.000 0.265 43 S C 0.878 175.483 174.600 0.008 0.000 1.303 43 S CA -0.563 57.640 58.200 0.004 0.000 1.000 43 S CB 0.539 63.736 63.200 -0.005 0.000 0.935 43 S HN 1.172 nan 8.310 nan 0.000 0.551 44 A N 1.966 124.793 122.820 0.013 0.000 2.406 44 A HA 0.475 4.794 4.320 -0.003 0.000 0.243 44 A C -2.269 175.329 177.584 0.023 0.000 1.082 44 A CA -1.181 50.866 52.037 0.016 0.000 0.786 44 A CB -1.041 17.965 19.000 0.010 0.000 1.029 44 A HN 0.566 nan 8.150 nan 0.000 0.495 45 P HA 0.109 nan 4.420 nan 0.000 0.263 45 P C 0.546 177.913 177.300 0.112 0.000 1.175 45 P CA 0.712 63.894 63.100 0.136 0.000 0.761 45 P CB 0.376 32.258 31.700 0.303 0.000 0.794 46 G N 2.614 111.462 108.800 0.080 0.000 3.401 46 G HA2 0.336 4.294 3.960 -0.003 0.000 0.251 46 G HA3 0.336 4.294 3.960 -0.003 0.000 0.251 46 G C -0.638 174.360 174.900 0.163 0.000 0.960 46 G CA -0.076 44.968 45.100 -0.093 0.000 1.900 46 G HN 0.569 nan 8.290 nan 0.000 0.645 47 Y N -1.643 118.820 120.300 0.272 0.000 2.534 47 Y HA 0.718 5.266 4.550 -0.003 0.000 0.345 47 Y C -1.745 174.458 175.900 0.505 0.000 1.031 47 Y CA -2.636 55.714 58.100 0.417 0.000 1.022 47 Y CB 1.518 40.110 38.460 0.219 0.000 1.292 47 Y HN 0.050 nan 8.280 nan 0.000 0.459 48 Y N 2.948 123.452 120.300 0.341 0.000 2.346 48 Y HA 0.633 5.182 4.550 -0.003 0.000 0.332 48 Y C -0.886 175.109 175.900 0.157 0.000 0.985 48 Y CA -1.103 57.057 58.100 0.101 0.000 1.112 48 Y CB 1.328 39.721 38.460 -0.112 0.000 1.170 48 Y HN 0.896 nan 8.280 nan 0.000 0.447 49 R N 5.666 126.112 120.500 -0.091 0.000 2.349 49 R HA 0.608 4.946 4.340 -0.003 0.000 0.299 49 R C -1.356 174.926 176.300 -0.030 0.000 1.027 49 R CA -0.255 55.864 56.100 0.032 0.000 0.958 49 R CB 0.836 31.155 30.300 0.031 0.000 1.047 49 R HN 0.897 nan 8.270 nan 0.000 0.468 50 M N 4.847 124.517 119.600 0.118 0.000 2.365 50 M HA 0.342 4.820 4.480 -0.003 0.000 0.287 50 M C -1.796 174.571 176.300 0.112 0.000 1.154 50 M CA -0.641 54.732 55.300 0.121 0.000 0.941 50 M CB 1.462 34.203 32.600 0.237 0.000 1.704 50 M HN 0.452 nan 8.290 nan 0.000 0.479 51 L N 4.436 125.703 121.223 0.073 0.000 2.334 51 L HA 0.568 4.906 4.340 -0.003 0.000 0.277 51 L C -1.078 175.831 176.870 0.065 0.000 1.075 51 L CA -0.846 54.037 54.840 0.073 0.000 0.804 51 L CB 1.599 43.683 42.059 0.041 0.000 1.174 51 L HN 0.628 nan 8.230 nan 0.000 0.438 52 L N 3.112 124.376 121.223 0.068 0.000 2.427 52 L HA 0.616 4.954 4.340 -0.003 0.000 0.264 52 L C 0.422 177.239 176.870 -0.088 0.000 0.989 52 L CA 0.422 55.272 54.840 0.018 0.000 0.865 52 L CB 0.983 43.080 42.059 0.064 0.000 1.209 52 L HN 0.816 nan 8.230 nan 0.000 0.430 53 G N 3.925 112.661 108.800 -0.106 0.000 2.629 53 G HA2 -0.418 3.540 3.960 -0.003 0.000 0.313 53 G HA3 -0.418 3.540 3.960 -0.003 0.000 0.313 53 G C 0.526 175.342 174.900 -0.140 0.000 1.217 53 G CA 0.800 45.795 45.100 -0.174 0.000 0.994 53 G HN 0.595 nan 8.290 nan 0.000 0.549 54 D N 0.530 120.791 120.400 -0.233 0.000 2.354 54 D HA 0.323 4.962 4.640 -0.003 0.000 0.209 54 D C 0.925 177.334 176.300 0.183 0.000 1.015 54 D CA 0.151 54.126 54.000 -0.041 0.000 0.867 54 D CB 0.030 40.820 40.800 -0.018 0.000 0.933 54 D HN 0.153 nan 8.370 nan 0.000 0.520 55 F N 1.155 121.113 119.950 0.013 0.000 2.378 55 F HA 0.349 4.875 4.527 -0.003 0.000 0.319 55 F C 0.912 176.732 175.800 0.032 0.000 1.155 55 F CA -1.594 56.415 58.000 0.016 0.000 1.157 55 F CB 0.279 39.284 39.000 0.008 0.000 1.252 55 F HN -0.262 nan 8.300 nan 0.000 0.550 56 E N 2.207 122.555 120.200 0.247 0.000 2.155 56 E HA 0.389 4.737 4.350 -0.003 0.000 0.264 56 E C -1.448 175.247 176.600 0.159 0.000 0.886 56 E CA -0.501 56.004 56.400 0.174 0.000 0.752 56 E CB 0.947 30.743 29.700 0.160 0.000 1.133 56 E HN 0.298 nan 8.360 nan 0.000 0.414 57 I N 3.090 123.765 120.570 0.176 0.000 2.437 57 I HA 0.354 4.522 4.170 -0.003 0.000 0.298 57 I C -0.023 176.231 176.117 0.229 0.000 0.984 57 I CA -0.659 60.756 61.300 0.191 0.000 1.214 57 I CB 1.530 39.658 38.000 0.212 0.000 1.365 57 I HN 0.466 nan 8.210 nan 0.000 0.469 58 T N 4.259 118.958 114.554 0.242 0.000 3.050 58 T HA 0.555 4.904 4.350 -0.003 0.000 0.310 58 T C -0.074 174.790 174.700 0.272 0.000 0.978 58 T CA -0.496 61.779 62.100 0.292 0.000 1.013 58 T CB 1.548 70.594 68.868 0.298 0.000 1.000 58 T HN 0.728 nan 8.240 nan 0.000 0.447 59 A N 3.985 126.983 122.820 0.297 0.000 2.401 59 A HA 0.755 5.074 4.320 -0.003 0.000 0.259 59 A C -0.291 177.486 177.584 0.323 0.000 1.103 59 A CA -0.398 51.704 52.037 0.109 0.000 0.789 59 A CB 0.095 19.082 19.000 -0.020 0.000 1.035 59 A HN 0.847 nan 8.150 nan 0.000 0.491 60 L N 2.394 123.717 121.223 0.166 0.000 2.349 60 L HA 0.408 4.747 4.340 -0.003 0.000 0.278 60 L C 0.480 177.394 176.870 0.073 0.000 0.996 60 L CA -0.401 54.547 54.840 0.181 0.000 0.825 60 L CB 1.911 44.016 42.059 0.077 0.000 1.243 60 L HN 0.714 nan 8.230 nan 0.000 0.412 61 S N 0.662 116.288 115.700 -0.123 0.000 2.562 61 S HA 0.127 4.595 4.470 -0.003 0.000 0.275 61 S C 0.343 174.836 174.600 -0.180 0.000 1.281 61 S CA -0.349 57.635 58.200 -0.360 0.000 1.045 61 S CB 1.205 63.791 63.200 -1.023 0.000 0.962 61 S HN 0.723 nan 8.310 nan 0.000 0.503 62 D N 2.282 122.609 120.400 -0.121 0.000 2.379 62 D HA 0.388 5.026 4.640 -0.003 0.000 0.208 62 D C 0.771 177.035 176.300 -0.059 0.000 1.065 62 D CA 1.201 55.159 54.000 -0.069 0.000 0.848 62 D CB 0.205 40.973 40.800 -0.053 0.000 0.949 62 D HN 0.903 nan 8.370 nan 0.000 0.509 63 G N -0.820 107.925 108.800 -0.091 0.000 2.342 63 G HA2 0.109 4.067 3.960 -0.003 0.000 0.220 63 G HA3 0.109 4.067 3.960 -0.003 0.000 0.220 63 G C -0.527 174.366 174.900 -0.012 0.000 1.243 63 G CA -0.301 44.763 45.100 -0.060 0.000 1.083 63 G HN 0.516 nan 8.290 nan 0.000 0.500 64 T N -2.659 111.908 114.554 0.021 0.000 2.896 64 T HA 0.916 5.264 4.350 -0.003 0.000 0.297 64 T C -0.383 174.360 174.700 0.073 0.000 1.108 64 T CA 0.010 62.146 62.100 0.059 0.000 1.004 64 T CB 1.708 70.610 68.868 0.056 0.000 1.159 64 T HN 2.274 nan 8.240 nan 0.000 0.499 65 V N -1.509 118.462 119.914 0.095 0.000 2.888 65 V HA 0.947 5.065 4.120 -0.003 0.000 0.309 65 V C -0.096 176.053 176.094 0.093 0.000 1.114 65 V CA -1.417 60.947 62.300 0.106 0.000 0.940 65 V CB 1.200 33.133 31.823 0.184 0.000 1.021 65 V HN 1.472 nan 8.190 nan 0.000 0.426 66 A N 4.983 127.848 122.820 0.075 0.000 2.362 66 A HA 0.833 5.151 4.320 -0.003 0.000 0.276 66 A C -0.428 177.200 177.584 0.073 0.000 1.153 66 A CA -0.367 51.709 52.037 0.065 0.000 0.813 66 A CB 0.057 19.086 19.000 0.048 0.000 1.081 66 A HN 0.959 nan 8.150 nan 0.000 0.507 67 L N 4.226 125.489 121.223 0.067 0.000 2.362 67 L HA 0.471 4.809 4.340 -0.003 0.000 0.271 67 L C -2.069 174.833 176.870 0.053 0.000 1.002 67 L CA -2.104 52.777 54.840 0.068 0.000 0.818 67 L CB 2.708 44.798 42.059 0.052 0.000 1.298 67 L HN 0.505 nan 8.230 nan 0.000 0.420 68 P HA 0.059 nan 4.420 nan 0.000 0.237 68 P C 1.022 178.344 177.300 0.038 0.000 1.788 68 P CA -0.148 62.978 63.100 0.043 0.000 1.061 68 P CB 0.549 32.275 31.700 0.043 0.000 1.967 69 V N 2.218 122.153 119.914 0.035 0.000 2.250 69 V HA -0.336 3.783 4.120 -0.003 0.000 0.253 69 V C 2.071 178.181 176.094 0.026 0.000 1.065 69 V CA 2.664 64.982 62.300 0.030 0.000 1.039 69 V CB -1.005 30.836 31.823 0.031 0.000 0.647 69 V HN 0.340 nan 8.190 nan 0.000 0.446 70 D N -0.037 120.378 120.400 0.025 0.000 2.126 70 D HA -0.209 4.429 4.640 -0.003 0.000 0.190 70 D C 1.988 178.300 176.300 0.020 0.000 1.001 70 D CA 1.250 55.262 54.000 0.021 0.000 0.841 70 D CB -0.545 40.266 40.800 0.019 0.000 0.949 70 D HN 0.316 nan 8.370 nan 0.000 0.446 71 K N 0.227 120.641 120.400 0.023 0.000 2.283 71 K HA 0.030 4.349 4.320 -0.003 0.000 0.202 71 K C 2.113 178.727 176.600 0.023 0.000 1.048 71 K CA 0.486 56.786 56.287 0.022 0.000 0.948 71 K CB 0.015 32.530 32.500 0.025 0.000 0.742 71 K HN 0.271 nan 8.250 nan 0.000 0.458 72 R N -0.264 120.252 120.500 0.026 0.000 2.223 72 R HA 0.113 4.452 4.340 -0.003 0.000 0.198 72 R C 0.062 176.376 176.300 0.022 0.000 0.984 72 R CA -0.214 55.902 56.100 0.028 0.000 1.018 72 R CB 0.126 30.448 30.300 0.037 0.000 0.945 72 R HN -0.075 nan 8.270 nan 0.000 0.479 73 L N 1.946 123.180 121.223 0.018 0.000 2.380 73 L HA 0.083 4.422 4.340 -0.003 0.000 0.273 73 L C 0.202 177.078 176.870 0.010 0.000 1.138 73 L CA 0.150 54.997 54.840 0.013 0.000 0.832 73 L CB 0.629 42.696 42.059 0.013 0.000 1.124 73 L HN -0.015 nan 8.230 nan 0.000 0.454 74 N N 4.577 123.281 118.700 0.006 0.000 3.124 74 N HA 0.149 4.888 4.740 -0.003 0.000 0.284 74 N C -0.551 174.962 175.510 0.004 0.000 1.209 74 N CA -0.053 52.999 53.050 0.004 0.000 1.149 74 N CB 0.207 38.694 38.487 -0.001 0.000 1.434 74 N HN 0.667 nan 8.380 nan 0.000 0.529 75 Q N -1.256 118.548 119.800 0.007 0.000 2.647 75 Q HA 0.459 4.797 4.340 -0.003 0.000 0.283 75 Q C -3.255 172.750 176.000 0.008 0.000 0.943 75 Q CA -1.556 54.251 55.803 0.008 0.000 0.813 75 Q CB 0.947 29.691 28.738 0.010 0.000 1.477 75 Q HN -0.104 nan 8.270 nan 0.000 0.393 76 P HA 0.001 nan 4.420 nan 0.000 0.262 76 P C 0.188 177.493 177.300 0.008 0.000 1.182 76 P CA 0.846 63.950 63.100 0.007 0.000 0.761 76 P CB 0.688 32.392 31.700 0.006 0.000 0.795 77 A N 6.598 129.423 122.820 0.008 0.000 1.903 77 A HA -0.177 4.141 4.320 -0.003 0.000 0.219 77 A C -0.346 177.243 177.584 0.008 0.000 1.191 77 A CA 1.913 53.955 52.037 0.009 0.000 0.638 77 A CB -2.426 16.580 19.000 0.009 0.000 0.823 77 A HN 0.484 nan 8.150 nan 0.000 0.451 78 P HA -0.162 nan 4.420 nan 0.000 0.218 78 P C 1.481 178.783 177.300 0.003 0.000 1.148 78 P CA 1.677 64.780 63.100 0.004 0.000 0.822 78 P CB -0.022 31.680 31.700 0.003 0.000 0.784 79 K N -0.633 119.771 120.400 0.006 0.000 2.057 79 K HA -0.123 4.195 4.320 -0.003 0.000 0.206 79 K C 2.175 178.780 176.600 0.008 0.000 1.050 79 K CA 1.962 58.253 56.287 0.007 0.000 0.935 79 K CB -0.596 31.909 32.500 0.009 0.000 0.715 79 K HN 0.129 nan 8.250 nan 0.000 0.439 80 T N -0.874 113.687 114.554 0.011 0.000 2.951 80 T HA -0.137 4.211 4.350 -0.003 0.000 0.268 80 T C 1.855 176.560 174.700 0.010 0.000 1.073 80 T CA 1.003 63.111 62.100 0.014 0.000 1.134 80 T CB -0.055 68.823 68.868 0.017 0.000 0.884 80 T HN 0.296 nan 8.240 nan 0.000 0.479 81 Q N 0.217 120.021 119.800 0.006 0.000 2.170 81 Q HA -0.097 4.241 4.340 -0.003 0.000 0.203 81 Q C 2.389 178.383 176.000 -0.009 0.000 0.976 81 Q CA 1.670 57.474 55.803 0.002 0.000 0.858 81 Q CB -0.383 28.357 28.738 0.002 0.000 0.907 81 Q HN 0.643 nan 8.270 nan 0.000 0.433 82 S N -0.628 115.066 115.700 -0.010 0.000 2.377 82 S HA 0.005 4.473 4.470 -0.003 0.000 0.223 82 S C 1.939 176.523 174.600 -0.028 0.000 1.030 82 S CA 0.856 59.043 58.200 -0.022 0.000 0.970 82 S CB -0.161 63.031 63.200 -0.015 0.000 0.830 82 S HN 0.504 nan 8.310 nan 0.000 0.473 83 A N 1.817 124.632 122.820 -0.008 0.000 1.883 83 A HA 0.006 4.324 4.320 -0.003 0.000 0.217 83 A C 2.081 179.661 177.584 -0.006 0.000 1.186 83 A CA 1.524 53.563 52.037 0.002 0.000 0.624 83 A CB -0.981 18.033 19.000 0.023 0.000 0.822 83 A HN 0.506 nan 8.150 nan 0.000 0.444 84 L N -0.285 120.937 121.223 -0.002 0.000 1.990 84 L HA -0.194 4.144 4.340 -0.003 0.000 0.213 84 L C 3.018 179.861 176.870 -0.044 0.000 1.072 84 L CA 2.142 56.983 54.840 0.001 0.000 0.755 84 L CB -1.257 40.809 42.059 0.011 0.000 0.889 84 L HN 0.422 nan 8.230 nan 0.000 0.432 85 A N -1.079 121.695 122.820 -0.076 0.000 1.940 85 A HA -0.244 4.075 4.320 -0.003 0.000 0.219 85 A C 2.272 179.659 177.584 -0.327 0.000 1.176 85 A CA 1.806 53.750 52.037 -0.156 0.000 0.631 85 A CB -0.474 18.457 19.000 -0.115 0.000 0.814 85 A HN 0.458 nan 8.150 nan 0.000 0.446 86 K N -0.289 119.969 120.400 -0.237 0.000 2.288 86 K HA 0.046 4.364 4.320 -0.003 0.000 0.201 86 K C 1.321 177.753 176.600 -0.281 0.000 1.048 86 K CA 1.103 57.224 56.287 -0.278 0.000 0.956 86 K CB 0.018 32.449 32.500 -0.115 0.000 0.746 86 K HN 0.330 nan 8.250 nan 0.000 0.461 87 S N 0.050 115.660 115.700 -0.151 0.000 2.557 87 S HA 0.151 4.619 4.470 -0.003 0.000 0.223 87 S C -0.464 174.225 174.600 0.148 0.000 0.969 87 S CA -0.355 57.868 58.200 0.038 0.000 0.927 87 S CB -0.065 63.188 63.200 0.090 0.000 0.806 87 S HN 0.311 nan 8.310 nan 0.000 0.489 88 F N 1.365 121.341 119.950 0.043 0.000 3.080 88 F HA -0.193 4.332 4.527 -0.003 0.000 0.292 88 F C 0.426 176.251 175.800 0.042 0.000 0.891 88 F CA 0.273 58.296 58.000 0.039 0.000 1.086 88 F CB -1.827 37.194 39.000 0.036 0.000 1.095 88 F HN 0.206 nan 8.300 nan 0.000 0.633 89 Q N 0.500 120.360 119.800 0.100 0.000 2.222 89 Q HA 0.621 4.960 4.340 -0.003 0.000 0.252 89 Q C 0.126 176.164 176.000 0.062 0.000 0.926 89 Q CA -0.790 55.067 55.803 0.089 0.000 0.899 89 Q CB 2.135 30.915 28.738 0.070 0.000 1.250 89 Q HN 0.184 nan 8.270 nan 0.000 0.441 90 K N -0.142 120.297 120.400 0.065 0.000 2.281 90 K HA 0.653 4.972 4.320 -0.003 0.000 0.242 90 K C 0.515 177.141 176.600 0.042 0.000 0.971 90 K CA -0.353 55.964 56.287 0.051 0.000 0.834 90 K CB 0.669 33.203 32.500 0.055 0.000 1.181 90 K HN 0.547 nan 8.250 nan 0.000 0.435 91 A N 1.760 124.601 122.820 0.034 0.000 2.467 91 A HA -0.200 4.118 4.320 -0.003 0.000 0.251 91 A C -1.309 176.296 177.584 0.035 0.000 2.121 91 A CA 1.677 53.732 52.037 0.030 0.000 1.025 91 A CB -2.424 16.593 19.000 0.027 0.000 0.632 91 A HN 0.727 nan 8.150 nan 0.000 0.490 92 P HA 0.430 nan 4.420 nan 0.000 0.287 92 P C -0.808 176.520 177.300 0.047 0.000 1.307 92 P CA -0.461 62.663 63.100 0.040 0.000 0.777 92 P CB 0.695 32.417 31.700 0.038 0.000 0.883 93 L N 3.618 124.871 121.223 0.050 0.000 2.418 93 L HA 0.104 4.442 4.340 -0.003 0.000 0.274 93 L C 0.642 177.550 176.870 0.064 0.000 1.135 93 L CA -0.032 54.843 54.840 0.059 0.000 0.870 93 L CB -0.405 41.690 42.059 0.059 0.000 1.154 93 L HN 0.372 nan 8.230 nan 0.000 0.462 94 E N 3.634 123.875 120.200 0.069 0.000 2.220 94 E HA 0.140 4.489 4.350 -0.003 0.000 0.272 94 E C -1.038 175.616 176.600 0.089 0.000 1.099 94 E CA -0.169 56.275 56.400 0.073 0.000 0.907 94 E CB 0.347 30.088 29.700 0.069 0.000 1.022 94 E HN 0.705 nan 8.360 nan 0.000 0.428 95 T N 3.465 118.075 114.554 0.093 0.000 2.823 95 T HA 0.269 4.618 4.350 -0.003 0.000 0.279 95 T C -0.283 174.511 174.700 0.156 0.000 0.998 95 T CA -0.828 61.344 62.100 0.119 0.000 0.994 95 T CB 1.466 70.381 68.868 0.079 0.000 0.960 95 T HN 0.553 nan 8.240 nan 0.000 0.448 96 S N 1.652 117.470 115.700 0.196 0.000 2.601 96 S HA 0.599 5.067 4.470 -0.003 0.000 0.271 96 S C -0.254 174.503 174.600 0.262 0.000 1.305 96 S CA -0.715 57.600 58.200 0.192 0.000 1.022 96 S CB 0.708 64.041 63.200 0.221 0.000 0.940 96 S HN 0.465 nan 8.310 nan 0.000 0.525 97 V N 2.663 122.668 119.914 0.152 0.000 2.407 97 V HA 0.549 4.667 4.120 -0.003 0.000 0.291 97 V C -0.213 175.864 176.094 -0.027 0.000 1.018 97 V CA -0.416 61.935 62.300 0.085 0.000 0.842 97 V CB 1.368 33.234 31.823 0.072 0.000 0.996 97 V HN 1.119 nan 8.190 nan 0.000 0.426 98 T N 2.979 117.478 114.554 -0.092 0.000 2.907 98 T HA 0.799 5.147 4.350 -0.003 0.000 0.292 98 T C 0.127 174.707 174.700 -0.199 0.000 1.043 98 T CA -0.589 61.447 62.100 -0.108 0.000 1.003 98 T CB 2.098 70.949 68.868 -0.029 0.000 1.084 98 T HN 0.895 nan 8.240 nan 0.000 0.483 99 G N 0.449 109.068 108.800 -0.302 0.000 2.533 99 G HA2 0.675 4.633 3.960 -0.003 0.000 0.304 99 G HA3 0.675 4.633 3.960 -0.003 0.000 0.304 99 G C -2.038 172.586 174.900 -0.460 0.000 1.263 99 G CA -0.652 44.319 45.100 -0.214 0.000 0.964 99 G HN 0.605 nan 8.290 nan 0.000 0.479 100 Y N -0.050 120.285 120.300 0.058 0.000 2.350 100 Y HA 0.493 5.041 4.550 -0.002 0.000 0.338 100 Y C -0.134 175.762 175.900 -0.007 0.000 0.961 100 Y CA -0.805 57.331 58.100 0.060 0.000 1.100 100 Y CB 2.435 40.937 38.460 0.071 0.000 1.179 100 Y HN 0.468 nan 8.280 nan 0.000 0.454 101 L N 4.471 125.752 121.223 0.097 0.000 2.292 101 L HA 0.693 5.031 4.340 -0.003 0.000 0.284 101 L C -1.029 175.833 176.870 -0.013 0.000 1.065 101 L CA -0.435 54.392 54.840 -0.021 0.000 0.806 101 L CB 0.941 42.974 42.059 -0.044 0.000 1.175 101 L HN 0.457 nan 8.230 nan 0.000 0.431 102 V N 5.226 125.071 119.914 -0.114 0.000 2.444 102 V HA 0.373 4.491 4.120 -0.003 0.000 0.294 102 V C -0.323 175.634 176.094 -0.229 0.000 1.022 102 V CA -0.675 61.555 62.300 -0.116 0.000 0.850 102 V CB 1.514 33.261 31.823 -0.127 0.000 0.992 102 V HN 0.823 nan 8.190 nan 0.000 0.426 103 N N 2.474 121.063 118.700 -0.185 0.000 2.621 103 N HA 0.176 4.914 4.740 -0.003 0.000 0.237 103 N C 1.126 176.492 175.510 -0.239 0.000 0.997 103 N CA -0.016 52.901 53.050 -0.221 0.000 0.918 103 N CB 1.256 39.653 38.487 -0.150 0.000 1.122 103 N HN 0.785 nan 8.380 nan 0.000 0.510 104 T N 0.539 114.823 114.554 -0.450 0.000 3.160 104 T HA 0.154 4.502 4.350 -0.003 0.000 0.257 104 T C 1.419 175.994 174.700 -0.210 0.000 1.147 104 T CA 0.570 62.227 62.100 -0.739 0.000 1.064 104 T CB -0.161 68.116 68.868 -0.985 0.000 0.949 104 T HN 0.648 nan 8.240 nan 0.000 0.526 105 G N -0.101 108.640 108.800 -0.099 0.000 2.143 105 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.249 105 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.249 105 G C 0.709 175.597 174.900 -0.020 0.000 0.981 105 G CA 0.634 45.732 45.100 -0.004 0.000 0.665 105 G HN 0.898 nan 8.290 nan 0.000 0.528 106 S N -1.776 113.881 115.700 -0.072 0.000 2.874 106 S HA 0.366 4.834 4.470 -0.003 0.000 0.271 106 S C 0.360 174.907 174.600 -0.087 0.000 1.061 106 S CA 1.071 59.237 58.200 -0.058 0.000 1.029 106 S CB 0.378 63.550 63.200 -0.047 0.000 0.925 106 S HN 0.255 nan 8.310 nan 0.000 0.459 107 K N 1.175 121.487 120.400 -0.147 0.000 2.426 107 K HA 0.540 4.858 4.320 -0.003 0.000 0.251 107 K C -1.744 174.723 176.600 -0.222 0.000 0.941 107 K CA -0.503 55.685 56.287 -0.166 0.000 0.808 107 K CB 1.934 34.329 32.500 -0.174 0.000 1.265 107 K HN 0.278 nan 8.250 nan 0.000 0.432 108 L N 2.362 123.451 121.223 -0.223 0.000 2.294 108 L HA 0.386 4.725 4.340 -0.003 0.000 0.283 108 L C -1.258 175.417 176.870 -0.325 0.000 1.015 108 L CA -0.612 54.055 54.840 -0.288 0.000 0.831 108 L CB 1.390 43.281 42.059 -0.280 0.000 1.217 108 L HN 0.306 nan 8.230 nan 0.000 0.420 109 V N 5.317 125.002 119.914 -0.381 0.000 2.628 109 V HA 0.531 4.649 4.120 -0.003 0.000 0.306 109 V C -0.638 175.194 176.094 -0.437 0.000 1.045 109 V CA -0.770 61.232 62.300 -0.497 0.000 0.905 109 V CB 1.863 33.292 31.823 -0.655 0.000 0.997 109 V HN 0.608 nan 8.190 nan 0.000 0.436 110 L N 5.424 126.357 121.223 -0.484 0.000 2.333 110 L HA 0.688 5.027 4.340 -0.003 0.000 0.280 110 L C -0.564 176.112 176.870 -0.324 0.000 1.004 110 L CA -0.098 54.523 54.840 -0.364 0.000 0.820 110 L CB 1.825 43.622 42.059 -0.436 0.000 1.247 110 L HN 0.431 nan 8.230 nan 0.000 0.416 111 V N 5.377 125.204 119.914 -0.145 0.000 2.334 111 V HA 0.483 4.601 4.120 -0.003 0.000 0.267 111 V C -0.752 175.383 176.094 0.068 0.000 1.040 111 V CA -0.364 61.916 62.300 -0.033 0.000 0.866 111 V CB 0.236 32.126 31.823 0.110 0.000 1.019 111 V HN 0.940 nan 8.190 nan 0.000 0.468 112 D N 2.905 123.331 120.400 0.043 0.000 10.788 112 D HA -0.151 4.487 4.640 -0.003 0.000 0.346 112 D C 0.689 176.978 176.300 -0.018 0.000 3.133 112 D CA 1.316 55.362 54.000 0.076 0.000 2.671 112 D CB -0.056 40.870 40.800 0.210 0.000 1.209 112 D HN 0.862 nan 8.370 nan 0.000 0.941 113 T N -0.839 113.705 114.554 -0.017 0.000 3.111 113 T HA 0.559 4.907 4.350 -0.003 0.000 0.284 113 T C 0.974 175.681 174.700 0.013 0.000 0.983 113 T CA 0.985 63.095 62.100 0.016 0.000 0.900 113 T CB 0.513 69.433 68.868 0.087 0.000 1.132 113 T HN 1.632 nan 8.240 nan 0.000 0.531 114 G N 1.067 109.826 108.800 -0.069 0.000 2.615 114 G HA2 0.169 4.127 3.960 -0.003 0.000 0.218 114 G HA3 0.169 4.127 3.960 -0.003 0.000 0.218 114 G C 0.649 175.504 174.900 -0.075 0.000 1.339 114 G CA -0.312 44.733 45.100 -0.093 0.000 0.884 114 G HN 1.108 nan 8.290 nan 0.000 0.559 115 A N -1.097 121.697 122.820 -0.044 0.000 2.229 115 A HA 0.836 5.154 4.320 -0.003 0.000 0.211 115 A C 2.116 179.703 177.584 0.006 0.000 1.193 115 A CA 2.012 54.038 52.037 -0.019 0.000 0.879 115 A CB -0.579 18.441 19.000 0.034 0.000 0.911 115 A HN 2.933 nan 8.150 nan 0.000 0.492 116 A N -1.156 121.670 122.820 0.009 0.000 5.277 116 A HA -0.111 4.208 4.320 -0.003 0.000 0.304 116 A C 1.696 179.285 177.584 0.010 0.000 1.976 116 A CA 1.469 53.511 52.037 0.008 0.000 0.715 116 A CB -1.810 17.196 19.000 0.010 0.000 1.275 116 A HN 1.758 nan 8.150 nan 0.000 0.367 117 G N -1.485 107.319 108.800 0.006 0.000 3.605 117 G HA2 0.503 4.461 3.960 -0.003 0.000 0.277 117 G HA3 0.503 4.461 3.960 -0.003 0.000 0.277 117 G C 0.766 175.669 174.900 0.006 0.000 1.093 117 G CA 0.640 45.742 45.100 0.003 0.000 0.821 117 G HN 0.703 nan 8.290 nan 0.000 0.532 118 L N -1.036 120.201 121.223 0.023 0.000 2.558 118 L HA 0.397 4.735 4.340 -0.003 0.000 0.225 118 L C 0.675 177.607 176.870 0.103 0.000 1.128 118 L CA 0.325 55.182 54.840 0.028 0.000 0.868 118 L CB 0.228 42.283 42.059 -0.006 0.000 1.006 118 L HN 0.188 nan 8.230 nan 0.000 0.454 119 F N 1.052 120.955 119.950 -0.080 0.000 2.576 119 F HA 0.555 5.081 4.527 -0.003 0.000 0.365 119 F C 0.530 176.307 175.800 -0.039 0.000 1.506 119 F CA -0.382 57.575 58.000 -0.071 0.000 1.113 119 F CB 0.565 39.514 39.000 -0.085 0.000 1.293 119 F HN -0.020 nan 8.300 nan 0.000 0.540 120 G N 1.949 110.656 108.800 -0.154 0.000 2.619 120 G HA2 -0.112 3.847 3.960 -0.003 0.000 0.686 120 G HA3 -0.112 3.847 3.960 -0.003 0.000 0.686 120 G C -2.175 172.698 174.900 -0.045 0.000 1.256 120 G CA -0.496 44.527 45.100 -0.130 0.000 0.826 120 G HN 0.094 nan 8.290 nan 0.000 0.619 121 P HA 0.005 nan 4.420 nan 0.000 0.233 121 P C 1.463 178.758 177.300 -0.008 0.000 1.167 121 P CA 1.889 64.975 63.100 -0.023 0.000 0.770 121 P CB 0.018 31.703 31.700 -0.026 0.000 0.837 122 T N -3.535 111.019 114.554 0.000 0.000 3.144 122 T HA 0.293 4.641 4.350 -0.003 0.000 0.249 122 T C 0.773 175.486 174.700 0.022 0.000 1.089 122 T CA -0.168 61.939 62.100 0.011 0.000 0.989 122 T CB -0.343 68.536 68.868 0.019 0.000 0.992 122 T HN -0.036 nan 8.240 nan 0.000 0.540 123 L N -0.857 120.384 121.223 0.030 0.000 2.305 123 L HA 0.717 5.056 4.340 -0.003 0.000 0.261 123 L C 1.379 178.257 176.870 0.013 0.000 1.100 123 L CA -0.838 54.022 54.840 0.033 0.000 1.073 123 L CB 0.497 42.602 42.059 0.077 0.000 1.656 123 L HN 0.233 nan 8.230 nan 0.000 0.536 124 G N 0.159 108.964 108.800 0.008 0.000 2.198 124 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.257 124 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.257 124 G C 0.610 175.505 174.900 -0.009 0.000 1.042 124 G CA 0.464 45.564 45.100 0.000 0.000 0.791 124 G HN 0.613 nan 8.290 nan 0.000 0.502 125 R N -0.887 119.603 120.500 -0.017 0.000 2.334 125 R HA 0.403 4.741 4.340 -0.003 0.000 0.216 125 R C 2.506 178.796 176.300 -0.016 0.000 0.905 125 R CA 0.316 56.403 56.100 -0.022 0.000 1.064 125 R CB 0.080 30.356 30.300 -0.039 0.000 1.046 125 R HN 0.476 nan 8.270 nan 0.000 0.508 126 L N 1.053 122.271 121.223 -0.008 0.000 1.971 126 L HA -0.245 4.094 4.340 -0.003 0.000 0.215 126 L C 2.401 179.293 176.870 0.037 0.000 1.072 126 L CA 1.962 56.811 54.840 0.015 0.000 0.758 126 L CB -0.423 41.655 42.059 0.031 0.000 0.889 126 L HN 0.220 nan 8.230 nan 0.000 0.433 127 A N -0.224 122.614 122.820 0.030 0.000 1.903 127 A HA -0.332 3.986 4.320 -0.003 0.000 0.219 127 A C 2.431 180.014 177.584 -0.001 0.000 1.191 127 A CA 2.510 54.550 52.037 0.006 0.000 0.638 127 A CB -1.329 17.640 19.000 -0.051 0.000 0.823 127 A HN 0.666 nan 8.150 nan 0.000 0.451 128 A N -0.201 122.615 122.820 -0.007 0.000 1.877 128 A HA -0.220 4.098 4.320 -0.003 0.000 0.216 128 A C 1.956 179.540 177.584 0.000 0.000 1.186 128 A CA 1.843 53.876 52.037 -0.008 0.000 0.620 128 A CB -0.684 18.312 19.000 -0.006 0.000 0.822 128 A HN 0.579 nan 8.150 nan 0.000 0.443 129 N N -0.267 118.443 118.700 0.017 0.000 2.223 129 N HA -0.129 4.610 4.740 -0.003 0.000 0.185 129 N C 1.594 177.103 175.510 -0.003 0.000 1.016 129 N CA 1.408 54.483 53.050 0.043 0.000 0.863 129 N CB -0.502 38.029 38.487 0.074 0.000 0.983 129 N HN 0.433 nan 8.380 nan 0.000 0.429 130 L N 1.774 123.012 121.223 0.026 0.000 2.017 130 L HA -0.120 4.218 4.340 -0.003 0.000 0.208 130 L C 1.861 178.733 176.870 0.002 0.000 1.073 130 L CA 1.801 56.672 54.840 0.052 0.000 0.745 130 L CB -0.530 41.596 42.059 0.113 0.000 0.894 130 L HN -0.038 nan 8.230 nan 0.000 0.432 131 K N -0.384 120.006 120.400 -0.017 0.000 2.026 131 K HA -0.066 4.252 4.320 -0.003 0.000 0.208 131 K C 2.107 178.630 176.600 -0.128 0.000 1.048 131 K CA 1.411 57.669 56.287 -0.048 0.000 0.929 131 K CB -0.524 31.956 32.500 -0.034 0.000 0.713 131 K HN 0.461 nan 8.250 nan 0.000 0.439 132 A N 1.436 124.174 122.820 -0.136 0.000 2.024 132 A HA -0.134 4.185 4.320 -0.003 0.000 0.220 132 A C 2.241 179.498 177.584 -0.544 0.000 1.164 132 A CA 1.796 53.722 52.037 -0.185 0.000 0.643 132 A CB -0.678 18.303 19.000 -0.032 0.000 0.806 132 A HN 0.354 nan 8.150 nan 0.000 0.451 133 A N -1.891 120.500 122.820 -0.714 0.000 2.216 133 A HA 0.357 4.675 4.320 -0.003 0.000 0.214 133 A C 1.878 179.127 177.584 -0.558 0.000 1.160 133 A CA 1.384 52.817 52.037 -1.007 0.000 0.725 133 A CB -0.922 17.815 19.000 -0.438 0.000 0.784 133 A HN 1.907 nan 8.150 nan 0.000 0.472 134 G N -3.338 105.207 108.800 -0.424 0.000 2.176 134 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.232 134 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.232 134 G C -0.094 174.472 174.900 -0.556 0.000 0.986 134 G CA 0.307 45.135 45.100 -0.455 0.000 0.643 134 G HN 0.429 nan 8.290 nan 0.000 0.522 135 Y N -0.479 119.769 120.300 -0.086 0.000 2.587 135 Y HA 0.805 5.353 4.550 -0.003 0.000 0.337 135 Y C 0.389 176.272 175.900 -0.029 0.000 1.065 135 Y CA -1.177 56.897 58.100 -0.043 0.000 1.126 135 Y CB 1.581 40.023 38.460 -0.029 0.000 1.279 135 Y HN 0.089 nan 8.280 nan 0.000 0.489 136 Q N 1.870 121.782 119.800 0.186 0.000 2.309 136 Q HA 0.429 4.767 4.340 -0.003 0.000 0.264 136 Q C -2.139 173.930 176.000 0.114 0.000 1.008 136 Q CA -2.595 53.266 55.803 0.096 0.000 0.853 136 Q CB 1.820 30.595 28.738 0.061 0.000 1.314 136 Q HN 0.185 nan 8.270 nan 0.000 0.448 137 P HA -0.157 nan 4.420 nan 0.000 0.218 137 P C -0.067 177.320 177.300 0.145 0.000 1.148 137 P CA 1.148 64.297 63.100 0.081 0.000 0.822 137 P CB 0.466 32.045 31.700 -0.203 0.000 0.784 138 E N -0.621 119.622 120.200 0.072 0.000 2.333 138 E HA -0.158 4.190 4.350 -0.003 0.000 0.198 138 E C 1.827 178.476 176.600 0.082 0.000 1.007 138 E CA 0.902 57.346 56.400 0.073 0.000 0.845 138 E CB -0.629 29.094 29.700 0.038 0.000 0.766 138 E HN 0.455 nan 8.360 nan 0.000 0.507 139 Q N -0.184 119.669 119.800 0.087 0.000 2.424 139 Q HA 0.077 4.416 4.340 -0.003 0.000 0.204 139 Q C -0.103 175.906 176.000 0.015 0.000 0.933 139 Q CA 0.006 55.844 55.803 0.059 0.000 0.929 139 Q CB 0.648 29.440 28.738 0.090 0.000 1.037 139 Q HN 0.081 nan 8.270 nan 0.000 0.511 140 V N 2.613 122.555 119.914 0.048 0.000 2.521 140 V HA -0.070 4.048 4.120 -0.003 0.000 0.286 140 V C 0.713 176.772 176.094 -0.058 0.000 1.034 140 V CA 0.487 62.760 62.300 -0.045 0.000 1.045 140 V CB 0.985 32.791 31.823 -0.027 0.000 0.974 140 V HN 0.233 nan 8.190 nan 0.000 0.480 141 D N 2.770 123.092 120.400 -0.130 0.000 2.216 141 D HA 0.084 4.722 4.640 -0.003 0.000 0.208 141 D C 0.536 176.755 176.300 -0.135 0.000 0.960 141 D CA 0.848 54.786 54.000 -0.104 0.000 0.861 141 D CB 0.718 41.450 40.800 -0.114 0.000 0.985 141 D HN 0.717 nan 8.370 nan 0.000 0.493 142 E N 0.059 120.100 120.200 -0.264 0.000 2.390 142 E HA 0.528 4.876 4.350 -0.003 0.000 0.277 142 E C -0.808 175.482 176.600 -0.516 0.000 0.939 142 E CA -0.560 55.645 56.400 -0.327 0.000 0.769 142 E CB 2.815 32.303 29.700 -0.354 0.000 1.251 142 E HN -0.107 nan 8.360 nan 0.000 0.450 143 I N 1.868 122.196 120.570 -0.404 0.000 2.436 143 I HA 0.319 4.487 4.170 -0.003 0.000 0.289 143 I C -1.004 175.030 176.117 -0.138 0.000 1.010 143 I CA -0.634 60.413 61.300 -0.421 0.000 1.098 143 I CB 1.178 38.910 38.000 -0.447 0.000 1.266 143 I HN 0.384 nan 8.210 nan 0.000 0.434 144 Y N 6.020 126.129 120.300 -0.318 0.000 2.331 144 Y HA 0.494 5.042 4.550 -0.003 0.000 0.338 144 Y C -0.051 175.733 175.900 -0.193 0.000 0.992 144 Y CA -1.333 56.523 58.100 -0.407 0.000 1.121 144 Y CB 1.790 39.580 38.460 -1.116 0.000 1.184 144 Y HN 0.233 nan 8.280 nan 0.000 0.469 145 I N 3.693 124.419 120.570 0.261 0.000 2.321 145 I HA 0.042 4.210 4.170 -0.003 0.000 0.291 145 I C 1.349 177.743 176.117 0.461 0.000 0.998 145 I CA -0.318 61.150 61.300 0.279 0.000 1.227 145 I CB 1.206 39.313 38.000 0.177 0.000 1.368 145 I HN 0.759 nan 8.210 nan 0.000 0.466 146 T N 3.090 117.896 114.554 0.419 0.000 2.737 146 T HA -0.069 4.279 4.350 -0.003 0.000 0.265 146 T C 0.634 175.428 174.700 0.157 0.000 1.038 146 T CA 1.226 63.461 62.100 0.226 0.000 1.144 146 T CB -0.148 68.840 68.868 0.200 0.000 0.866 146 T HN 0.727 nan 8.240 nan 0.000 0.434 147 H N -1.249 117.812 119.070 -0.016 0.000 3.014 147 H HA 0.413 4.967 4.556 -0.003 0.000 0.337 147 H C -0.927 174.358 175.328 -0.072 0.000 1.320 147 H CA -1.467 54.579 56.048 -0.003 0.000 1.128 147 H CB 0.747 30.545 29.762 0.061 0.000 1.862 147 H HN 0.108 nan 8.280 nan 0.000 0.536 148 M N 1.800 121.292 119.600 -0.180 0.000 3.092 148 M HA 0.153 4.631 4.480 -0.003 0.000 0.228 148 M C -0.040 175.866 176.300 -0.655 0.000 1.301 148 M CA 0.123 55.154 55.300 -0.447 0.000 1.216 148 M CB -0.800 31.505 32.600 -0.492 0.000 1.356 148 M HN 0.430 nan 8.290 nan 0.000 0.463 149 H N 0.028 118.761 119.070 -0.562 0.000 2.603 149 H HA 0.066 4.620 4.556 -0.003 0.000 0.370 149 H C -1.455 173.629 175.328 -0.406 0.000 1.225 149 H CA -1.753 54.033 56.048 -0.436 0.000 1.410 149 H CB 0.883 30.599 29.762 -0.077 0.000 1.495 149 H HN 0.019 nan 8.280 nan 0.000 0.602 150 P HA -0.212 nan 4.420 nan 0.000 0.216 150 P C 0.734 177.905 177.300 -0.215 0.000 1.153 150 P CA 1.589 64.467 63.100 -0.370 0.000 0.858 150 P CB 0.086 31.481 31.700 -0.508 0.000 0.789 151 D N -2.470 117.790 120.400 -0.232 0.000 2.338 151 D HA -0.128 4.510 4.640 -0.003 0.000 0.239 151 D C 1.019 177.096 176.300 -0.371 0.000 1.095 151 D CA 0.744 54.607 54.000 -0.228 0.000 0.888 151 D CB -0.785 39.858 40.800 -0.262 0.000 0.899 151 D HN 0.385 nan 8.370 nan 0.000 0.525 152 H N -0.654 118.325 119.070 -0.151 0.000 3.436 152 H HA 0.073 4.628 4.556 -0.003 0.000 0.244 152 H C 1.913 177.170 175.328 -0.118 0.000 1.009 152 H CA 0.732 56.695 56.048 -0.142 0.000 1.129 152 H CB 1.305 30.897 29.762 -0.284 0.000 1.473 152 H HN 0.159 nan 8.280 nan 0.000 0.510 153 V N -1.825 118.066 119.914 -0.039 0.000 3.621 153 V HA 0.377 4.495 4.120 -0.003 0.000 0.263 153 V C 2.206 178.287 176.094 -0.021 0.000 1.272 153 V CA 1.020 63.292 62.300 -0.047 0.000 1.080 153 V CB -0.100 31.663 31.823 -0.101 0.000 0.816 153 V HN 0.233 nan 8.190 nan 0.000 0.451 154 G N 1.746 110.523 108.800 -0.038 0.000 2.469 154 G HA2 -0.179 3.780 3.960 -0.003 0.000 0.219 154 G HA3 -0.179 3.780 3.960 -0.003 0.000 0.219 154 G C 1.505 176.426 174.900 0.035 0.000 1.150 154 G CA 1.016 46.109 45.100 -0.011 0.000 0.763 154 G HN 0.796 nan 8.290 nan 0.000 0.561 155 G N 0.418 109.250 108.800 0.053 0.000 2.535 155 G HA2 -0.059 3.899 3.960 -0.003 0.000 0.218 155 G HA3 -0.059 3.899 3.960 -0.003 0.000 0.218 155 G C 1.670 176.706 174.900 0.225 0.000 1.122 155 G CA 0.366 45.534 45.100 0.114 0.000 0.769 155 G HN 0.449 nan 8.290 nan 0.000 0.549 156 L N -0.383 120.971 121.223 0.219 0.000 2.131 156 L HA 0.070 4.408 4.340 -0.003 0.000 0.210 156 L C 0.954 178.029 176.870 0.341 0.000 1.092 156 L CA 0.586 55.629 54.840 0.337 0.000 0.759 156 L CB -0.163 42.013 42.059 0.195 0.000 0.903 156 L HN 0.205 nan 8.230 nan 0.000 0.435 157 M N -0.530 119.174 119.600 0.174 0.000 2.383 157 M HA 0.261 4.740 4.480 -0.003 0.000 0.325 157 M C -0.670 175.636 176.300 0.009 0.000 1.092 157 M CA -0.301 55.051 55.300 0.087 0.000 0.961 157 M CB 1.964 34.604 32.600 0.067 0.000 1.672 157 M HN -0.331 nan 8.290 nan 0.000 0.438 158 V N 4.335 124.229 119.914 -0.034 0.000 2.220 158 V HA 0.663 4.781 4.120 -0.003 0.000 0.265 158 V C 0.623 176.692 176.094 -0.041 0.000 1.078 158 V CA 1.154 63.421 62.300 -0.054 0.000 0.872 158 V CB -0.257 31.509 31.823 -0.095 0.000 1.121 158 V HN 1.145 nan 8.190 nan 0.000 0.460 159 G N 5.573 114.358 108.800 -0.026 0.000 2.552 159 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.267 159 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.267 159 G C 0.318 175.205 174.900 -0.021 0.000 1.174 159 G CA 0.365 45.451 45.100 -0.023 0.000 0.955 159 G HN 0.625 nan 8.290 nan 0.000 0.546 160 E N 1.683 121.866 120.200 -0.028 0.000 2.624 160 E HA 0.223 4.572 4.350 -0.003 0.000 0.210 160 E C 0.603 177.173 176.600 -0.050 0.000 0.997 160 E CA 0.197 56.578 56.400 -0.031 0.000 0.999 160 E CB 0.734 30.419 29.700 -0.026 0.000 1.040 160 E HN 0.575 nan 8.360 nan 0.000 0.469 161 Q N 0.646 120.411 119.800 -0.057 0.000 2.309 161 Q HA 0.415 4.753 4.340 -0.003 0.000 0.264 161 Q C -0.097 175.843 176.000 -0.100 0.000 1.008 161 Q CA -0.789 54.965 55.803 -0.081 0.000 0.853 161 Q CB 2.489 31.185 28.738 -0.070 0.000 1.314 161 Q HN 0.115 nan 8.270 nan 0.000 0.448 162 L N 1.674 122.802 121.223 -0.158 0.000 2.559 162 L HA -0.061 4.277 4.340 -0.003 0.000 0.274 162 L C 1.228 178.050 176.870 -0.080 0.000 1.205 162 L CA -0.015 54.713 54.840 -0.187 0.000 0.907 162 L CB 0.130 41.989 42.059 -0.333 0.000 1.153 162 L HN 0.844 nan 8.230 nan 0.000 0.490 163 A N 4.197 126.989 122.820 -0.047 0.000 2.014 163 A HA 0.032 4.351 4.320 -0.003 0.000 0.218 163 A C 0.749 177.991 177.584 -0.571 0.000 1.163 163 A CA 0.889 52.720 52.037 -0.343 0.000 0.652 163 A CB -0.105 18.598 19.000 -0.496 0.000 0.808 163 A HN 0.582 nan 8.150 nan 0.000 0.449 164 F N -0.141 119.909 119.950 0.166 0.000 2.550 164 F HA 0.315 4.841 4.527 -0.003 0.000 0.348 164 F C -1.623 174.279 175.800 0.169 0.000 1.219 164 F CA -2.169 55.915 58.000 0.140 0.000 1.203 164 F CB 1.334 40.410 39.000 0.127 0.000 1.436 164 F HN 0.053 nan 8.300 nan 0.000 0.541 165 P HA -0.128 nan 4.420 nan 0.000 0.225 165 P C -0.039 177.329 177.300 0.114 0.000 1.148 165 P CA 1.329 64.483 63.100 0.090 0.000 0.779 165 P CB 0.263 31.974 31.700 0.019 0.000 0.780 166 N N -0.771 118.015 118.700 0.143 0.000 2.338 166 N HA 0.359 5.097 4.740 -0.003 0.000 0.251 166 N C -0.165 175.410 175.510 0.110 0.000 1.199 166 N CA -0.362 52.751 53.050 0.105 0.000 0.879 166 N CB 0.734 39.264 38.487 0.071 0.000 1.159 166 N HN 0.086 nan 8.380 nan 0.000 0.514 167 A N 0.495 123.415 122.820 0.168 0.000 2.384 167 A HA 0.731 5.049 4.320 -0.003 0.000 0.312 167 A C -0.267 177.403 177.584 0.143 0.000 1.113 167 A CA -0.678 51.424 52.037 0.108 0.000 0.779 167 A CB 0.988 20.018 19.000 0.050 0.000 1.307 167 A HN 0.021 nan 8.150 nan 0.000 0.436 168 V N -0.689 119.265 119.914 0.067 0.000 2.612 168 V HA 0.805 4.923 4.120 -0.003 0.000 0.301 168 V C -0.286 175.823 176.094 0.026 0.000 1.046 168 V CA -0.703 61.652 62.300 0.091 0.000 0.946 168 V CB 1.217 33.084 31.823 0.073 0.000 1.003 168 V HN 0.625 nan 8.190 nan 0.000 0.459 169 V N 4.088 124.030 119.914 0.046 0.000 2.427 169 V HA 0.640 4.758 4.120 -0.003 0.000 0.286 169 V C 0.117 176.284 176.094 0.122 0.000 1.034 169 V CA -0.463 61.857 62.300 0.033 0.000 0.893 169 V CB 1.459 33.249 31.823 -0.054 0.000 0.982 169 V HN 0.999 nan 8.190 nan 0.000 0.452 170 R N 2.803 123.405 120.500 0.170 0.000 2.534 170 R HA 0.851 5.189 4.340 -0.003 0.000 0.301 170 R C -0.654 175.780 176.300 0.222 0.000 0.961 170 R CA 0.138 56.313 56.100 0.126 0.000 0.871 170 R CB 1.850 32.294 30.300 0.240 0.000 1.170 170 R HN 0.968 nan 8.270 nan 0.000 0.446 171 A N 2.398 125.205 122.820 -0.021 0.000 2.588 171 A HA 0.390 4.709 4.320 -0.003 0.000 0.290 171 A C -1.624 175.484 177.584 -0.794 0.000 1.136 171 A CA -0.819 51.192 52.037 -0.043 0.000 0.681 171 A CB 1.270 20.441 19.000 0.284 0.000 1.282 171 A HN 0.697 nan 8.150 nan 0.000 0.421 172 D N -0.470 119.542 120.400 -0.647 0.000 2.345 172 D HA 0.344 4.983 4.640 -0.003 0.000 0.247 172 D C 1.080 177.195 176.300 -0.309 0.000 1.108 172 D CA 0.087 53.637 54.000 -0.750 0.000 0.894 172 D CB 1.307 41.962 40.800 -0.242 0.000 1.203 172 D HN 0.490 nan 8.370 nan 0.000 0.430 173 Q N 2.865 122.501 119.800 -0.273 0.000 2.096 173 Q HA -0.196 4.143 4.340 -0.003 0.000 0.204 173 Q C 1.482 177.470 176.000 -0.020 0.000 0.982 173 Q CA 1.786 57.540 55.803 -0.082 0.000 0.850 173 Q CB 0.077 28.780 28.738 -0.058 0.000 0.901 173 Q HN 0.505 nan 8.270 nan 0.000 0.422 174 K N -0.316 120.039 120.400 -0.075 0.000 2.147 174 K HA -0.195 4.123 4.320 -0.003 0.000 0.205 174 K C 1.990 178.580 176.600 -0.017 0.000 1.049 174 K CA 1.323 57.563 56.287 -0.078 0.000 0.936 174 K CB -0.015 32.359 32.500 -0.210 0.000 0.722 174 K HN 0.199 nan 8.250 nan 0.000 0.446 175 E N 0.843 121.043 120.200 -0.000 0.000 2.017 175 E HA -0.164 4.184 4.350 -0.003 0.000 0.193 175 E C 1.706 178.484 176.600 0.297 0.000 0.997 175 E CA 1.734 58.234 56.400 0.167 0.000 0.804 175 E CB -0.213 29.593 29.700 0.176 0.000 0.757 175 E HN 0.271 nan 8.360 nan 0.000 0.448 176 A N 0.788 123.745 122.820 0.228 0.000 1.908 176 A HA -0.196 4.122 4.320 -0.003 0.000 0.218 176 A C 1.852 179.546 177.584 0.182 0.000 1.181 176 A CA 1.952 54.118 52.037 0.215 0.000 0.627 176 A CB -0.785 18.376 19.000 0.270 0.000 0.818 176 A HN 0.293 nan 8.150 nan 0.000 0.445 177 D N -1.728 118.761 120.400 0.148 0.000 2.351 177 D HA -0.067 4.571 4.640 -0.003 0.000 0.216 177 D C 1.310 177.685 176.300 0.124 0.000 0.968 177 D CA 0.801 54.868 54.000 0.112 0.000 0.899 177 D CB -0.166 40.681 40.800 0.078 0.000 0.907 177 D HN 0.539 nan 8.370 nan 0.000 0.514 178 F N -1.267 118.665 119.950 -0.030 0.000 2.343 178 F HA 0.082 4.607 4.527 -0.002 0.000 0.286 178 F C 1.642 177.402 175.800 -0.067 0.000 1.057 178 F CA 0.533 58.447 58.000 -0.144 0.000 1.365 178 F CB -0.301 38.478 39.000 -0.368 0.000 1.114 178 F HN -0.133 nan 8.300 nan 0.000 0.545 179 W N 0.488 121.855 121.300 0.112 0.000 2.523 179 W HA 0.110 4.768 4.660 -0.003 0.000 0.278 179 W C 1.653 178.247 176.519 0.125 0.000 1.236 179 W CA 0.543 57.920 57.345 0.054 0.000 1.306 179 W CB -0.231 29.261 29.460 0.053 0.000 1.101 179 W HN -0.121 nan 8.180 nan 0.000 0.577 180 L N 0.435 121.817 121.223 0.266 0.000 2.612 180 L HA 0.121 4.459 4.340 -0.003 0.000 0.230 180 L C 1.220 178.143 176.870 0.089 0.000 1.140 180 L CA -0.007 54.923 54.840 0.150 0.000 0.896 180 L CB -0.593 41.504 42.059 0.064 0.000 1.065 180 L HN -0.243 nan 8.230 nan 0.000 0.447 181 S N -0.017 115.720 115.700 0.061 0.000 2.455 181 S HA 0.023 4.491 4.470 -0.003 0.000 0.278 181 S C 0.976 175.527 174.600 -0.082 0.000 1.216 181 S CA -0.441 57.742 58.200 -0.029 0.000 1.055 181 S CB 1.248 64.394 63.200 -0.091 0.000 0.939 181 S HN 0.248 nan 8.310 nan 0.000 0.494 182 Q N 4.062 123.824 119.800 -0.063 0.000 2.084 182 Q HA -0.078 4.260 4.340 -0.003 0.000 0.202 182 Q C 1.897 177.808 176.000 -0.148 0.000 0.978 182 Q CA 2.614 58.367 55.803 -0.083 0.000 0.844 182 Q CB -0.925 27.785 28.738 -0.048 0.000 0.898 182 Q HN 0.893 nan 8.270 nan 0.000 0.426 183 T N 0.386 114.859 114.554 -0.135 0.000 2.635 183 T HA -0.196 4.153 4.350 -0.003 0.000 0.267 183 T C 1.487 176.037 174.700 -0.251 0.000 1.040 183 T CA 1.759 63.768 62.100 -0.152 0.000 1.156 183 T CB -0.532 68.270 68.868 -0.111 0.000 0.863 183 T HN 0.487 nan 8.240 nan 0.000 0.430 184 N N 0.673 119.165 118.700 -0.347 0.000 2.166 184 N HA -0.061 4.678 4.740 -0.003 0.000 0.186 184 N C 1.778 176.669 175.510 -1.032 0.000 1.019 184 N CA 0.666 53.357 53.050 -0.598 0.000 0.856 184 N CB -0.218 37.888 38.487 -0.635 0.000 0.993 184 N HN 0.160 nan 8.380 nan 0.000 0.426 185 L N 1.900 122.560 121.223 -0.938 0.000 1.948 185 L HA -0.143 4.196 4.340 -0.003 0.000 0.212 185 L C 1.201 177.809 176.870 -0.436 0.000 1.074 185 L CA 1.909 56.257 54.840 -0.820 0.000 0.753 185 L CB -0.691 41.170 42.059 -0.330 0.000 0.888 185 L HN 0.076 nan 8.230 nan 0.000 0.432 186 D N -0.183 120.055 120.400 -0.271 0.000 2.389 186 D HA -0.210 4.428 4.640 -0.003 0.000 0.221 186 D C 1.503 177.702 176.300 -0.168 0.000 0.974 186 D CA 1.013 54.913 54.000 -0.166 0.000 0.923 186 D CB -0.067 40.662 40.800 -0.118 0.000 0.892 186 D HN 0.463 nan 8.370 nan 0.000 0.518 187 K N 0.329 120.582 120.400 -0.245 0.000 2.455 187 K HA 0.274 4.592 4.320 -0.003 0.000 0.206 187 K C -0.271 176.217 176.600 -0.187 0.000 1.027 187 K CA -0.267 55.906 56.287 -0.190 0.000 1.113 187 K CB 0.612 32.998 32.500 -0.189 0.000 0.850 187 K HN -0.137 nan 8.250 nan 0.000 0.503 188 A N 2.310 125.003 122.820 -0.212 0.000 2.451 188 A HA 0.252 4.571 4.320 -0.003 0.000 0.266 188 A C -1.954 175.627 177.584 -0.005 0.000 1.119 188 A CA -1.168 50.814 52.037 -0.091 0.000 0.786 188 A CB 0.255 19.235 19.000 -0.033 0.000 1.061 188 A HN 0.202 nan 8.150 nan 0.000 0.503 189 P HA -0.158 nan 4.420 nan 0.000 0.207 189 P C 0.070 177.387 177.300 0.028 0.000 0.993 189 P CA 1.400 64.515 63.100 0.025 0.000 0.885 189 P CB -0.188 31.532 31.700 0.034 0.000 0.600 190 D N 0.203 120.622 120.400 0.031 0.000 2.669 190 D HA -0.053 4.585 4.640 -0.003 0.000 0.229 190 D C 0.188 176.515 176.300 0.045 0.000 1.092 190 D CA 0.031 54.048 54.000 0.029 0.000 1.175 190 D CB -1.365 39.446 40.800 0.019 0.000 1.133 190 D HN 0.121 nan 8.370 nan 0.000 0.471 191 D N 1.525 121.950 120.400 0.041 0.000 2.482 191 D HA -0.226 4.412 4.640 -0.003 0.000 0.228 191 D C 0.905 177.242 176.300 0.062 0.000 1.257 191 D CA 1.009 55.038 54.000 0.049 0.000 0.885 191 D CB 0.610 41.426 40.800 0.026 0.000 1.242 191 D HN 0.522 nan 8.370 nan 0.000 0.520 192 E N -0.428 119.816 120.200 0.073 0.000 4.625 192 E HA -0.263 4.085 4.350 -0.003 0.000 0.165 192 E C 0.914 177.586 176.600 0.119 0.000 1.173 192 E CA 1.541 57.988 56.400 0.079 0.000 2.452 192 E CB -1.740 27.994 29.700 0.057 0.000 1.745 192 E HN 0.398 nan 8.360 nan 0.000 0.486 193 S N 1.601 117.373 115.700 0.120 0.000 2.840 193 S HA 0.051 4.520 4.470 -0.003 0.000 0.235 193 S C 0.937 175.667 174.600 0.217 0.000 0.968 193 S CA 0.631 58.930 58.200 0.165 0.000 1.026 193 S CB -0.332 62.932 63.200 0.106 0.000 0.788 193 S HN 0.309 nan 8.310 nan 0.000 0.487 194 K N -0.502 120.051 120.400 0.255 0.000 2.576 194 K HA 0.319 4.638 4.320 -0.003 0.000 0.209 194 K C 1.220 178.084 176.600 0.440 0.000 1.049 194 K CA -0.115 56.404 56.287 0.387 0.000 1.140 194 K CB 0.093 32.777 32.500 0.307 0.000 0.871 194 K HN 0.190 nan 8.250 nan 0.000 0.479 195 G N 0.290 109.332 108.800 0.403 0.000 2.744 195 G HA2 -0.084 3.875 3.960 -0.003 0.000 0.211 195 G HA3 -0.084 3.875 3.960 -0.003 0.000 0.211 195 G C 0.586 175.671 174.900 0.309 0.000 1.143 195 G CA -0.079 45.201 45.100 0.300 0.000 0.788 195 G HN 0.204 nan 8.290 nan 0.000 0.534 196 F N 0.451 120.483 119.950 0.137 0.000 2.113 196 F HA 0.156 4.681 4.527 -0.003 0.000 0.297 196 F C 2.249 178.056 175.800 0.012 0.000 1.103 196 F CA 0.537 58.531 58.000 -0.011 0.000 1.248 196 F CB -0.613 38.377 39.000 -0.016 0.000 0.999 196 F HN 0.127 nan 8.300 nan 0.000 0.475 197 F N 0.477 120.708 119.950 0.469 0.000 2.113 197 F HA -0.164 4.361 4.527 -0.003 0.000 0.297 197 F C 2.280 178.189 175.800 0.182 0.000 1.103 197 F CA 1.385 59.608 58.000 0.372 0.000 1.248 197 F CB -0.784 38.357 39.000 0.236 0.000 0.999 197 F HN -0.175 nan 8.300 nan 0.000 0.475 198 K N 0.085 120.689 120.400 0.339 0.000 2.103 198 K HA -0.131 4.188 4.320 -0.003 0.000 0.207 198 K C 2.414 179.078 176.600 0.107 0.000 1.048 198 K CA 1.240 57.636 56.287 0.182 0.000 0.930 198 K CB -0.878 31.710 32.500 0.147 0.000 0.716 198 K HN 0.375 nan 8.250 nan 0.000 0.444 199 G N 1.097 109.939 108.800 0.069 0.000 2.421 199 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.216 199 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.216 199 G C 1.635 176.495 174.900 -0.066 0.000 1.171 199 G CA 0.922 46.000 45.100 -0.036 0.000 0.775 199 G HN 0.359 nan 8.290 nan 0.000 0.543 200 A N 0.400 123.166 122.820 -0.091 0.000 1.933 200 A HA 0.053 4.372 4.320 -0.003 0.000 0.218 200 A C 2.466 180.041 177.584 -0.015 0.000 1.175 200 A CA 1.785 53.753 52.037 -0.114 0.000 0.628 200 A CB -0.349 18.567 19.000 -0.140 0.000 0.814 200 A HN 0.390 nan 8.150 nan 0.000 0.444 201 M N -0.592 119.041 119.600 0.055 0.000 2.067 201 M HA -0.163 4.315 4.480 -0.003 0.000 0.260 201 M C 2.507 178.826 176.300 0.031 0.000 1.069 201 M CA 1.638 56.970 55.300 0.054 0.000 1.117 201 M CB -0.377 32.276 32.600 0.089 0.000 1.334 201 M HN 0.458 nan 8.290 nan 0.000 0.407 202 A N -0.713 122.126 122.820 0.032 0.000 2.070 202 A HA -0.109 4.209 4.320 -0.003 0.000 0.220 202 A C 2.188 179.794 177.584 0.037 0.000 1.159 202 A CA 1.957 54.010 52.037 0.028 0.000 0.656 202 A CB -0.559 18.455 19.000 0.022 0.000 0.800 202 A HN 0.487 nan 8.150 nan 0.000 0.453 203 S N -0.783 114.935 115.700 0.029 0.000 2.388 203 S HA 0.071 4.539 4.470 -0.003 0.000 0.223 203 S C 1.599 176.266 174.600 0.111 0.000 1.034 203 S CA 1.162 59.398 58.200 0.059 0.000 0.963 203 S CB -0.189 63.014 63.200 0.004 0.000 0.827 203 S HN 0.395 nan 8.310 nan 0.000 0.481 204 L N 1.638 122.879 121.223 0.031 0.000 2.357 204 L HA 0.239 4.578 4.340 -0.003 0.000 0.211 204 L C 1.799 178.685 176.870 0.027 0.000 1.075 204 L CA 0.624 55.462 54.840 -0.003 0.000 0.830 204 L CB -0.578 41.342 42.059 -0.231 0.000 0.996 204 L HN 0.230 nan 8.230 nan 0.000 0.467 205 N N 0.106 118.812 118.700 0.009 0.000 2.094 205 N HA -0.193 4.545 4.740 -0.003 0.000 0.191 205 N C -1.053 174.485 175.510 0.047 0.000 1.023 205 N CA 1.301 54.361 53.050 0.016 0.000 0.857 205 N CB -0.747 37.749 38.487 0.015 0.000 1.013 205 N HN 0.243 nan 8.380 nan 0.000 0.426 206 P HA -0.163 nan 4.420 nan 0.000 0.216 206 P C 0.623 177.896 177.300 -0.046 0.000 1.153 206 P CA 1.246 64.330 63.100 -0.026 0.000 0.858 206 P CB -0.049 31.604 31.700 -0.079 0.000 0.789 207 Y N -1.200 119.124 120.300 0.040 0.000 2.263 207 Y HA -0.135 4.413 4.550 -0.003 0.000 0.292 207 Y C 2.348 178.311 175.900 0.105 0.000 1.130 207 Y CA 0.749 58.899 58.100 0.083 0.000 1.179 207 Y CB -1.309 37.224 38.460 0.121 0.000 0.998 207 Y HN -0.250 nan 8.280 nan 0.000 0.532 208 V N 0.297 120.348 119.914 0.228 0.000 2.287 208 V HA -0.329 3.789 4.120 -0.003 0.000 0.248 208 V C 1.978 178.153 176.094 0.135 0.000 1.053 208 V CA 2.096 64.510 62.300 0.190 0.000 1.027 208 V CB -0.581 31.294 31.823 0.087 0.000 0.646 208 V HN 0.347 nan 8.190 nan 0.000 0.447 209 K N 0.443 120.892 120.400 0.082 0.000 2.283 209 K HA 0.032 4.350 4.320 -0.003 0.000 0.202 209 K C 1.901 178.527 176.600 0.045 0.000 1.048 209 K CA 1.176 57.493 56.287 0.051 0.000 0.948 209 K CB -0.262 32.253 32.500 0.024 0.000 0.742 209 K HN 0.485 nan 8.250 nan 0.000 0.458 210 A N 0.506 123.355 122.820 0.048 0.000 2.251 210 A HA 0.237 4.555 4.320 -0.003 0.000 0.209 210 A C 1.243 178.873 177.584 0.076 0.000 1.187 210 A CA 0.524 52.581 52.037 0.035 0.000 0.823 210 A CB -0.273 18.718 19.000 -0.016 0.000 0.846 210 A HN 0.341 nan 8.150 nan 0.000 0.486 211 G N -0.142 108.723 108.800 0.109 0.000 2.198 211 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.257 211 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.257 211 G C 0.533 175.520 174.900 0.146 0.000 1.042 211 G CA 0.772 45.943 45.100 0.117 0.000 0.791 211 G HN 0.551 nan 8.290 nan 0.000 0.502 212 K N -1.126 119.405 120.400 0.218 0.000 2.387 212 K HA 0.293 4.611 4.320 -0.003 0.000 0.203 212 K C 0.088 176.868 176.600 0.299 0.000 1.030 212 K CA -0.526 55.914 56.287 0.255 0.000 1.099 212 K CB 0.650 33.360 32.500 0.350 0.000 0.863 212 K HN 0.283 nan 8.250 nan 0.000 0.529 213 F N 2.462 122.492 119.950 0.132 0.000 2.391 213 F HA 0.255 4.780 4.527 -0.003 0.000 0.359 213 F C -0.529 175.312 175.800 0.068 0.000 1.122 213 F CA -0.742 57.312 58.000 0.090 0.000 1.120 213 F CB 0.626 39.680 39.000 0.090 0.000 1.142 213 F HN -0.308 nan 8.300 nan 0.000 0.483 214 K N 8.655 128.722 120.400 -0.555 0.000 2.540 214 K HA 0.294 4.612 4.320 -0.003 0.000 0.218 214 K C -2.632 173.588 176.600 -0.633 0.000 1.017 214 K CA -1.842 54.178 56.287 -0.445 0.000 1.029 214 K CB 1.074 33.485 32.500 -0.149 0.000 1.348 214 K HN 0.363 nan 8.250 nan 0.000 0.508 215 P HA 0.061 nan 4.420 nan 0.000 0.272 215 P C -0.758 176.360 177.300 -0.303 0.000 1.230 215 P CA -0.195 62.503 63.100 -0.670 0.000 0.788 215 P CB 0.461 31.898 31.700 -0.438 0.000 0.949 216 F N -1.821 118.052 119.950 -0.129 0.000 2.654 216 F HA 0.729 5.254 4.527 -0.003 0.000 0.334 216 F C -0.507 175.273 175.800 -0.033 0.000 1.078 216 F CA -1.676 56.274 58.000 -0.083 0.000 0.986 216 F CB 0.841 39.784 39.000 -0.096 0.000 1.362 216 F HN 0.168 nan 8.300 nan 0.000 0.498 217 S N 1.094 116.981 115.700 0.311 0.000 2.566 217 S HA 0.593 5.062 4.470 -0.003 0.000 0.324 217 S C 0.303 175.076 174.600 0.288 0.000 1.081 217 S CA 0.159 58.481 58.200 0.204 0.000 1.105 217 S CB -0.033 63.227 63.200 0.100 0.000 0.981 217 S HN 1.715 nan 8.310 nan 0.000 0.464 218 G N 5.395 114.392 108.800 0.328 0.000 2.602 218 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.306 218 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.306 218 G C -0.327 174.645 174.900 0.120 0.000 1.301 218 G CA -0.057 45.190 45.100 0.245 0.000 0.974 218 G HN 0.758 nan 8.290 nan 0.000 0.547 219 N N 1.738 120.437 118.700 -0.002 0.000 2.374 219 N HA 0.352 5.090 4.740 -0.003 0.000 0.269 219 N C 0.058 175.506 175.510 -0.104 0.000 1.310 219 N CA 1.230 54.228 53.050 -0.086 0.000 0.877 219 N CB 0.391 38.835 38.487 -0.072 0.000 1.096 219 N HN 0.717 nan 8.380 nan 0.000 0.484 220 T N 0.975 115.397 114.554 -0.221 0.000 2.956 220 T HA 0.194 4.542 4.350 -0.003 0.000 0.312 220 T C -0.968 173.580 174.700 -0.253 0.000 1.151 220 T CA -0.828 61.132 62.100 -0.233 0.000 1.024 220 T CB 1.866 70.532 68.868 -0.337 0.000 1.140 220 T HN 0.219 nan 8.240 nan 0.000 0.473 221 D N 2.649 122.954 120.400 -0.159 0.000 2.348 221 D HA 0.396 5.035 4.640 -0.003 0.000 0.253 221 D C 0.358 176.568 176.300 -0.151 0.000 1.161 221 D CA 0.056 53.980 54.000 -0.127 0.000 0.876 221 D CB 1.161 41.918 40.800 -0.072 0.000 1.160 221 D HN 0.317 nan 8.370 nan 0.000 0.459 222 L N 1.133 122.265 121.223 -0.151 0.000 2.783 222 L HA 0.364 4.702 4.340 -0.003 0.000 0.205 222 L C 0.666 177.524 176.870 -0.019 0.000 1.985 222 L CA -1.026 53.733 54.840 -0.135 0.000 2.546 222 L CB -0.076 41.818 42.059 -0.275 0.000 2.829 222 L HN 0.046 nan 8.230 nan 0.000 0.614 223 V N 0.967 120.919 119.914 0.063 0.000 2.901 223 V HA 0.003 4.122 4.120 -0.003 0.000 0.307 223 V C -2.012 174.088 176.094 0.009 0.000 1.084 223 V CA -0.723 61.597 62.300 0.033 0.000 1.184 223 V CB 0.518 32.356 31.823 0.025 0.000 0.941 223 V HN 0.451 nan 8.190 nan 0.000 0.493 224 P HA 0.204 nan 4.420 nan 0.000 0.262 224 P C 0.707 178.045 177.300 0.063 0.000 1.182 224 P CA 1.524 64.643 63.100 0.030 0.000 0.761 224 P CB 0.388 32.108 31.700 0.034 0.000 0.795 225 G N 2.507 111.390 108.800 0.138 0.000 2.213 225 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.236 225 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.236 225 G C 0.024 175.050 174.900 0.211 0.000 0.991 225 G CA -0.313 44.968 45.100 0.302 0.000 0.629 225 G HN 0.491 nan 8.290 nan 0.000 0.517 226 I N 0.218 120.846 120.570 0.095 0.000 2.545 226 I HA 0.641 4.809 4.170 -0.003 0.000 0.292 226 I C -0.259 175.874 176.117 0.028 0.000 1.040 226 I CA -0.947 60.407 61.300 0.089 0.000 1.068 226 I CB 2.341 40.425 38.000 0.140 0.000 1.251 226 I HN 0.081 nan 8.210 nan 0.000 0.424 227 K N 4.079 124.483 120.400 0.008 0.000 2.501 227 K HA 0.787 5.105 4.320 -0.003 0.000 0.252 227 K C -1.301 175.232 176.600 -0.111 0.000 0.934 227 K CA -0.489 55.747 56.287 -0.085 0.000 0.797 227 K CB 2.328 34.776 32.500 -0.087 0.000 1.270 227 K HN 0.740 nan 8.250 nan 0.000 0.431 228 A N 4.663 127.317 122.820 -0.276 0.000 2.331 228 A HA 0.578 4.896 4.320 -0.003 0.000 0.283 228 A C -0.867 176.512 177.584 -0.341 0.000 1.142 228 A CA -0.575 51.205 52.037 -0.429 0.000 0.812 228 A CB 0.228 18.702 19.000 -0.876 0.000 1.074 228 A HN 0.650 nan 8.150 nan 0.000 0.497 229 L N 2.024 123.054 121.223 -0.321 0.000 2.381 229 L HA 0.541 4.880 4.340 -0.003 0.000 0.274 229 L C 0.457 177.175 176.870 -0.253 0.000 0.988 229 L CA -0.763 53.941 54.840 -0.227 0.000 0.824 229 L CB 1.911 43.864 42.059 -0.176 0.000 1.263 229 L HN 0.813 nan 8.230 nan 0.000 0.410 230 A N 2.055 124.731 122.820 -0.240 0.000 2.438 230 A HA 0.350 4.669 4.320 -0.003 0.000 0.280 230 A C 0.630 177.894 177.584 -0.533 0.000 1.160 230 A CA -0.098 51.665 52.037 -0.457 0.000 0.821 230 A CB -0.155 18.571 19.000 -0.457 0.000 1.101 230 A HN 0.726 nan 8.150 nan 0.000 0.515 231 S N 3.151 118.588 115.700 -0.439 0.000 2.256 231 S HA 0.287 4.755 4.470 -0.003 0.000 0.210 231 S C -0.133 174.437 174.600 -0.050 0.000 1.329 231 S CA -0.747 57.334 58.200 -0.198 0.000 1.267 231 S CB -0.360 62.816 63.200 -0.040 0.000 1.086 231 S HN 0.683 nan 8.310 nan 0.000 0.468 232 H N 1.034 120.116 119.070 0.020 0.000 2.790 232 H HA 0.542 5.097 4.556 -0.003 0.000 0.358 232 H C 1.426 176.727 175.328 -0.045 0.000 1.103 232 H CA 1.152 57.203 56.048 0.005 0.000 1.426 232 H CB 0.937 30.684 29.762 -0.025 0.000 1.424 232 H HN 0.677 nan 8.280 nan 0.000 0.599 233 G N 1.100 109.943 108.800 0.071 0.000 4.220 233 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.197 233 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.197 233 G C 1.176 176.028 174.900 -0.081 0.000 1.518 233 G CA 0.337 45.415 45.100 -0.036 0.000 0.955 233 G HN 0.645 nan 8.290 nan 0.000 0.353 234 H N 2.222 121.145 119.070 -0.245 0.000 2.352 234 H HA 0.163 4.717 4.556 -0.003 0.000 0.299 234 H C 1.401 176.614 175.328 -0.192 0.000 1.097 234 H CA 3.056 58.921 56.048 -0.305 0.000 1.311 234 H CB -0.020 29.349 29.762 -0.654 0.000 1.377 234 H HN 0.750 nan 8.280 nan 0.000 0.504 235 T N -5.482 108.963 114.554 -0.181 0.000 2.843 235 T HA 0.279 4.627 4.350 -0.003 0.000 0.302 235 T C -2.181 172.405 174.700 -0.190 0.000 1.232 235 T CA -1.624 60.353 62.100 -0.205 0.000 1.009 235 T CB 1.927 70.784 68.868 -0.020 0.000 1.254 235 T HN -0.234 nan 8.240 nan 0.000 0.504 236 P HA 0.067 nan 4.420 nan 0.000 0.217 236 P C 1.039 178.058 177.300 -0.468 0.000 1.148 236 P CA 1.435 64.285 63.100 -0.418 0.000 0.828 236 P CB -0.100 31.234 31.700 -0.610 0.000 0.783 237 G N -2.430 106.172 108.800 -0.331 0.000 4.379 237 G HA2 -0.001 3.957 3.960 -0.003 0.000 0.290 237 G HA3 -0.001 3.957 3.960 -0.003 0.000 0.290 237 G C -0.348 174.603 174.900 0.084 0.000 1.065 237 G CA -0.107 44.682 45.100 -0.517 0.000 0.833 237 G HN 0.235 nan 8.290 nan 0.000 0.512 238 H N 1.177 120.375 119.070 0.213 0.000 3.094 238 H HA 0.155 4.709 4.556 -0.003 0.000 0.320 238 H C -0.796 174.654 175.328 0.203 0.000 1.000 238 H CA 1.080 57.238 56.048 0.183 0.000 1.413 238 H CB 0.792 30.584 29.762 0.049 0.000 1.405 238 H HN 0.036 nan 8.280 nan 0.000 0.586 239 T N 4.682 118.958 114.554 -0.463 0.000 2.861 239 T HA 0.193 4.541 4.350 -0.003 0.000 0.287 239 T C -0.358 173.920 174.700 -0.704 0.000 1.003 239 T CA -0.626 61.213 62.100 -0.436 0.000 0.977 239 T CB 1.621 70.340 68.868 -0.248 0.000 0.996 239 T HN 0.553 nan 8.240 nan 0.000 0.448 240 T N 2.776 117.000 114.554 -0.550 0.000 2.875 240 T HA 0.497 4.846 4.350 -0.003 0.000 0.284 240 T C -1.166 173.192 174.700 -0.571 0.000 0.995 240 T CA -0.295 61.556 62.100 -0.414 0.000 1.060 240 T CB 0.272 69.023 68.868 -0.195 0.000 0.967 240 T HN 0.385 nan 8.240 nan 0.000 0.476 241 Y N 1.621 121.893 120.300 -0.047 0.000 2.345 241 Y HA 0.449 4.997 4.550 -0.003 0.000 0.331 241 Y C -0.021 175.854 175.900 -0.041 0.000 0.959 241 Y CA -0.954 57.118 58.100 -0.046 0.000 1.204 241 Y CB 0.959 39.439 38.460 0.034 0.000 1.135 241 Y HN 0.271 nan 8.280 nan 0.000 0.477 242 V N 5.497 125.436 119.914 0.042 0.000 2.406 242 V HA 0.311 4.429 4.120 -0.003 0.000 0.272 242 V C -0.144 175.966 176.094 0.027 0.000 1.043 242 V CA -0.677 61.618 62.300 -0.009 0.000 0.915 242 V CB 1.009 32.782 31.823 -0.083 0.000 0.988 242 V HN 0.478 nan 8.190 nan 0.000 0.466 243 V N 5.400 125.335 119.914 0.036 0.000 2.435 243 V HA 0.640 4.758 4.120 -0.003 0.000 0.290 243 V C -0.182 175.948 176.094 0.060 0.000 1.030 243 V CA -0.485 61.877 62.300 0.103 0.000 0.881 243 V CB 1.621 33.529 31.823 0.143 0.000 0.983 243 V HN 1.060 nan 8.190 nan 0.000 0.445 244 E N 3.270 123.534 120.200 0.108 0.000 2.304 244 E HA 0.664 5.013 4.350 -0.003 0.000 0.277 244 E C -1.342 175.144 176.600 -0.191 0.000 0.898 244 E CA -0.469 55.904 56.400 -0.045 0.000 0.764 244 E CB 2.202 31.851 29.700 -0.086 0.000 1.216 244 E HN 0.568 nan 8.360 nan 0.000 0.419 245 S N 3.676 119.120 115.700 -0.427 0.000 2.619 245 S HA 0.242 4.710 4.470 -0.003 0.000 0.280 245 S C -0.842 173.531 174.600 -0.379 0.000 1.150 245 S CA -0.441 57.326 58.200 -0.721 0.000 0.978 245 S CB 1.002 63.215 63.200 -1.645 0.000 1.041 245 S HN 0.608 nan 8.310 nan 0.000 0.485 246 Q N 2.242 121.884 119.800 -0.263 0.000 2.457 246 Q HA -0.203 4.135 4.340 -0.003 0.000 0.283 246 Q C 0.933 176.867 176.000 -0.111 0.000 1.234 246 Q CA 1.477 57.188 55.803 -0.154 0.000 0.877 246 Q CB -2.145 26.509 28.738 -0.140 0.000 1.250 246 Q HN 1.955 nan 8.270 nan 0.000 0.481 247 G N -0.899 107.836 108.800 -0.108 0.000 2.162 247 G HA2 -0.332 3.627 3.960 -0.003 0.000 0.260 247 G HA3 -0.332 3.627 3.960 -0.003 0.000 0.260 247 G C -0.034 174.829 174.900 -0.061 0.000 0.976 247 G CA 0.624 45.681 45.100 -0.071 0.000 0.655 247 G HN 0.306 nan 8.290 nan 0.000 0.533 248 Q N 0.326 120.071 119.800 -0.091 0.000 2.340 248 Q HA 0.650 4.988 4.340 -0.003 0.000 0.259 248 Q C 0.125 176.074 176.000 -0.084 0.000 0.964 248 Q CA -0.143 55.624 55.803 -0.060 0.000 0.900 248 Q CB 1.048 29.745 28.738 -0.068 0.000 1.228 248 Q HN 0.419 nan 8.270 nan 0.000 0.449 249 K N 2.340 122.698 120.400 -0.071 0.000 2.156 249 K HA 0.671 4.989 4.320 -0.003 0.000 0.250 249 K C -1.475 175.085 176.600 -0.067 0.000 0.955 249 K CA -1.022 55.170 56.287 -0.158 0.000 0.855 249 K CB 1.025 33.257 32.500 -0.447 0.000 1.101 249 K HN 0.462 nan 8.250 nan 0.000 0.434 250 L N 2.299 123.481 121.223 -0.070 0.000 2.541 250 L HA 0.445 4.784 4.340 -0.003 0.000 0.266 250 L C -1.564 175.303 176.870 -0.005 0.000 0.966 250 L CA -0.138 54.706 54.840 0.007 0.000 0.871 250 L CB 1.480 43.545 42.059 0.009 0.000 1.232 250 L HN 0.632 nan 8.230 nan 0.000 0.408 251 A N 6.123 128.982 122.820 0.066 0.000 2.302 251 A HA 0.610 4.929 4.320 -0.003 0.000 0.295 251 A C -0.456 177.137 177.584 0.015 0.000 1.235 251 A CA -0.332 51.740 52.037 0.059 0.000 0.876 251 A CB -0.081 19.031 19.000 0.187 0.000 1.133 251 A HN 0.740 nan 8.150 nan 0.000 0.533 252 L N 4.018 125.237 121.223 -0.006 0.000 2.334 252 L HA 0.116 4.454 4.340 -0.003 0.000 0.286 252 L C 0.381 177.261 176.870 0.017 0.000 1.108 252 L CA -0.602 54.206 54.840 -0.053 0.000 0.875 252 L CB 0.646 42.706 42.059 0.002 0.000 1.246 252 L HN 0.661 nan 8.230 nan 0.000 0.439 253 L N 2.947 124.181 121.223 0.018 0.000 2.551 253 L HA 0.087 4.425 4.340 -0.003 0.000 0.228 253 L C 1.706 178.657 176.870 0.135 0.000 1.153 253 L CA 1.202 56.079 54.840 0.061 0.000 0.851 253 L CB -1.332 40.767 42.059 0.068 0.000 0.959 253 L HN 0.867 nan 8.230 nan 0.000 0.451 254 G N -0.051 108.852 108.800 0.172 0.000 2.622 254 G HA2 -0.399 3.559 3.960 -0.003 0.000 0.307 254 G HA3 -0.399 3.559 3.960 -0.003 0.000 0.307 254 G C 0.460 175.495 174.900 0.225 0.000 1.226 254 G CA 0.489 45.765 45.100 0.294 0.000 0.997 254 G HN 0.281 nan 8.290 nan 0.000 0.551 255 D N 0.973 121.442 120.400 0.115 0.000 2.525 255 D HA 0.338 4.976 4.640 -0.003 0.000 0.229 255 D C 2.085 178.053 176.300 -0.553 0.000 1.202 255 D CA -0.222 53.613 54.000 -0.274 0.000 0.828 255 D CB 0.217 40.599 40.800 -0.696 0.000 1.008 255 D HN 0.327 nan 8.370 nan 0.000 0.493 256 L N 0.132 121.161 121.223 -0.323 0.000 2.187 256 L HA 0.029 4.367 4.340 -0.003 0.000 0.213 256 L C 0.584 177.260 176.870 -0.324 0.000 1.100 256 L CA 1.047 55.672 54.840 -0.360 0.000 0.765 256 L CB 0.247 42.206 42.059 -0.167 0.000 0.904 256 L HN 0.127 nan 8.230 nan 0.000 0.437 257 I N -1.619 118.813 120.570 -0.229 0.000 2.569 257 I HA 0.131 4.299 4.170 -0.003 0.000 0.290 257 I C 0.069 176.107 176.117 -0.132 0.000 1.088 257 I CA -0.630 60.547 61.300 -0.206 0.000 1.047 257 I CB 1.708 39.584 38.000 -0.207 0.000 1.237 257 I HN -0.097 nan 8.210 nan 0.000 0.421 258 L N 6.727 127.885 121.223 -0.109 0.000 2.577 258 L HA 0.357 4.695 4.340 -0.003 0.000 0.225 258 L C -0.301 176.568 176.870 -0.003 0.000 1.053 258 L CA 0.245 55.073 54.840 -0.021 0.000 0.866 258 L CB 0.604 42.642 42.059 -0.035 0.000 1.132 258 L HN 0.362 nan 8.230 nan 0.000 0.486 259 V N 0.381 120.271 119.914 -0.039 0.000 2.398 259 V HA 0.391 4.510 4.120 -0.003 0.000 0.282 259 V C 0.937 177.024 176.094 -0.011 0.000 1.014 259 V CA -0.226 62.074 62.300 -0.001 0.000 0.838 259 V CB 1.124 32.954 31.823 0.011 0.000 1.018 259 V HN 0.166 nan 8.190 nan 0.000 0.432 260 A N 4.021 126.866 122.820 0.041 0.000 1.948 260 A HA -0.133 4.186 4.320 -0.003 0.000 0.220 260 A C 2.276 180.008 177.584 0.247 0.000 1.177 260 A CA 2.290 54.432 52.037 0.176 0.000 0.636 260 A CB -0.272 18.902 19.000 0.291 0.000 0.815 260 A HN 1.220 nan 8.150 nan 0.000 0.449 261 A N -0.907 122.007 122.820 0.157 0.000 2.076 261 A HA 0.107 4.425 4.320 -0.003 0.000 0.220 261 A C 2.118 179.770 177.584 0.114 0.000 1.160 261 A CA 2.223 54.340 52.037 0.134 0.000 0.653 261 A CB -0.533 18.522 19.000 0.091 0.000 0.801 261 A HN 1.382 nan 8.150 nan 0.000 0.455 262 V N -3.664 116.305 119.914 0.092 0.000 3.305 262 V HA 0.086 4.204 4.120 -0.003 0.000 0.247 262 V C 1.418 177.557 176.094 0.076 0.000 1.426 262 V CA 0.905 63.251 62.300 0.077 0.000 1.162 262 V CB -0.505 31.345 31.823 0.045 0.000 0.961 262 V HN 0.448 nan 8.190 nan 0.000 0.449 263 Q N -0.399 119.411 119.800 0.018 0.000 2.482 263 Q HA 0.158 4.496 4.340 -0.003 0.000 0.209 263 Q C 1.584 177.605 176.000 0.035 0.000 0.961 263 Q CA 1.392 57.184 55.803 -0.019 0.000 0.945 263 Q CB -0.030 28.638 28.738 -0.117 0.000 1.012 263 Q HN 0.765 nan 8.270 nan 0.000 0.515 264 F N 0.529 120.575 119.950 0.159 0.000 2.317 264 F HA -0.036 4.489 4.527 -0.003 0.000 0.290 264 F C 1.954 177.877 175.800 0.205 0.000 1.075 264 F CA 0.469 58.564 58.000 0.159 0.000 1.380 264 F CB 0.360 39.387 39.000 0.045 0.000 1.093 264 F HN 0.030 nan 8.300 nan 0.000 0.524 265 D N -0.514 120.080 120.400 0.323 0.000 2.123 265 D HA -0.135 4.504 4.640 -0.003 0.000 0.200 265 D C 0.309 176.714 176.300 0.175 0.000 0.976 265 D CA 1.345 55.468 54.000 0.206 0.000 0.831 265 D CB -0.116 40.767 40.800 0.140 0.000 0.974 265 D HN 0.128 nan 8.370 nan 0.000 0.469 266 D N -0.642 119.852 120.400 0.156 0.000 2.432 266 D HA 0.165 4.803 4.640 -0.003 0.000 0.265 266 D C -2.011 174.363 176.300 0.122 0.000 1.160 266 D CA -2.158 51.914 54.000 0.121 0.000 0.911 266 D CB 1.715 42.558 40.800 0.072 0.000 1.052 266 D HN -0.170 nan 8.370 nan 0.000 0.508 267 P HA -0.115 nan 4.420 nan 0.000 0.221 267 P C 1.138 178.445 177.300 0.012 0.000 1.145 267 P CA 0.861 64.040 63.100 0.131 0.000 0.795 267 P CB 0.244 32.093 31.700 0.248 0.000 0.775 268 S N -2.283 113.433 115.700 0.028 0.000 2.558 268 S HA 0.050 4.518 4.470 -0.003 0.000 0.217 268 S C 0.778 175.370 174.600 -0.013 0.000 0.975 268 S CA -0.165 58.032 58.200 -0.005 0.000 0.912 268 S CB -0.994 62.210 63.200 0.008 0.000 0.776 268 S HN -0.138 nan 8.310 nan 0.000 0.526 269 V N 3.882 123.794 119.914 -0.003 0.000 2.521 269 V HA 0.342 4.460 4.120 -0.003 0.000 0.286 269 V C 1.007 177.087 176.094 -0.024 0.000 1.034 269 V CA 0.270 62.566 62.300 -0.006 0.000 1.045 269 V CB 0.317 32.144 31.823 0.006 0.000 0.974 269 V HN 0.704 nan 8.190 nan 0.000 0.480 270 T N 1.691 116.232 114.554 -0.022 0.000 2.844 270 T HA 0.821 5.169 4.350 -0.003 0.000 0.274 270 T C -0.032 174.663 174.700 -0.009 0.000 0.991 270 T CA -0.102 61.983 62.100 -0.026 0.000 0.983 270 T CB 2.071 70.921 68.868 -0.029 0.000 1.310 270 T HN 0.769 nan 8.240 nan 0.000 0.596 271 T N -1.896 112.660 114.554 0.002 0.000 2.883 271 T HA 0.405 4.754 4.350 -0.003 0.000 0.296 271 T C 0.457 175.169 174.700 0.020 0.000 1.117 271 T CA -0.914 61.196 62.100 0.017 0.000 1.006 271 T CB 1.799 70.689 68.868 0.036 0.000 1.191 271 T HN 0.416 nan 8.240 nan 0.000 0.508 272 Q N 0.248 120.060 119.800 0.020 0.000 2.541 272 Q HA 0.146 4.484 4.340 -0.003 0.000 0.215 272 Q C 1.551 177.562 176.000 0.018 0.000 0.977 272 Q CA 0.663 56.474 55.803 0.013 0.000 0.934 272 Q CB -0.423 28.323 28.738 0.013 0.000 0.988 272 Q HN 0.669 nan 8.270 nan 0.000 0.521 273 L N -0.135 121.115 121.223 0.045 0.000 2.529 273 L HA 0.088 4.426 4.340 -0.003 0.000 0.223 273 L C 0.342 177.231 176.870 0.031 0.000 1.113 273 L CA 0.101 54.983 54.840 0.070 0.000 0.861 273 L CB 0.267 42.422 42.059 0.159 0.000 1.012 273 L HN -0.079 nan 8.230 nan 0.000 0.461 274 D N -0.584 119.830 120.400 0.022 0.000 2.255 274 D HA 0.146 4.784 4.640 -0.003 0.000 0.249 274 D C 0.673 176.926 176.300 -0.078 0.000 1.078 274 D CA -0.004 53.979 54.000 -0.029 0.000 0.896 274 D CB 2.189 42.995 40.800 0.012 0.000 1.194 274 D HN -0.125 nan 8.370 nan 0.000 0.429 275 S N 0.610 116.229 115.700 -0.136 0.000 2.335 275 S HA -0.112 4.357 4.470 -0.003 0.000 0.217 275 S C 0.700 175.235 174.600 -0.109 0.000 1.032 275 S CA 0.763 58.873 58.200 -0.150 0.000 0.985 275 S CB 0.143 63.194 63.200 -0.247 0.000 0.896 275 S HN 0.522 nan 8.310 nan 0.000 0.445 276 D N 0.695 121.036 120.400 -0.099 0.000 2.464 276 D HA 0.413 5.052 4.640 -0.003 0.000 0.243 276 D C 0.414 176.678 176.300 -0.060 0.000 1.104 276 D CA -0.121 53.836 54.000 -0.073 0.000 0.883 276 D CB 1.087 41.846 40.800 -0.069 0.000 1.050 276 D HN -0.026 nan 8.370 nan 0.000 0.524 277 S N 2.983 118.654 115.700 -0.049 0.000 2.365 277 S HA -0.201 4.267 4.470 -0.003 0.000 0.225 277 S C 1.698 176.270 174.600 -0.048 0.000 1.039 277 S CA 0.995 59.169 58.200 -0.043 0.000 1.033 277 S CB 0.104 63.285 63.200 -0.032 0.000 0.887 277 S HN 0.546 nan 8.310 nan 0.000 0.447 278 K N 0.805 121.179 120.400 -0.043 0.000 2.217 278 K HA 0.041 4.359 4.320 -0.003 0.000 0.202 278 K C 2.168 178.738 176.600 -0.050 0.000 1.051 278 K CA 0.964 57.226 56.287 -0.042 0.000 0.952 278 K CB -0.135 32.346 32.500 -0.032 0.000 0.736 278 K HN 0.222 nan 8.250 nan 0.000 0.453 279 S N 0.441 116.110 115.700 -0.052 0.000 2.357 279 S HA -0.102 4.367 4.470 -0.003 0.000 0.221 279 S C 1.817 176.371 174.600 -0.077 0.000 1.031 279 S CA 0.941 59.109 58.200 -0.053 0.000 0.982 279 S CB -0.088 63.089 63.200 -0.039 0.000 0.853 279 S HN 0.199 nan 8.310 nan 0.000 0.458 280 V N 1.985 121.848 119.914 -0.085 0.000 2.287 280 V HA -0.224 3.894 4.120 -0.003 0.000 0.248 280 V C 2.453 178.460 176.094 -0.146 0.000 1.053 280 V CA 2.033 64.259 62.300 -0.123 0.000 1.027 280 V CB -0.991 30.766 31.823 -0.111 0.000 0.646 280 V HN 0.493 nan 8.190 nan 0.000 0.447 281 A N -0.745 122.008 122.820 -0.112 0.000 1.865 281 A HA -0.188 4.131 4.320 -0.003 0.000 0.217 281 A C 2.359 179.872 177.584 -0.118 0.000 1.191 281 A CA 2.407 54.377 52.037 -0.111 0.000 0.623 281 A CB -0.954 18.006 19.000 -0.067 0.000 0.826 281 A HN 0.428 nan 8.150 nan 0.000 0.444 282 V N 0.310 120.169 119.914 -0.091 0.000 2.287 282 V HA -0.238 3.880 4.120 -0.003 0.000 0.248 282 V C 2.628 178.653 176.094 -0.116 0.000 1.053 282 V CA 2.258 64.509 62.300 -0.082 0.000 1.027 282 V CB -0.742 31.046 31.823 -0.059 0.000 0.646 282 V HN 0.536 nan 8.190 nan 0.000 0.447 283 E N -0.129 119.990 120.200 -0.136 0.000 2.110 283 E HA -0.222 4.127 4.350 -0.003 0.000 0.193 283 E C 2.280 178.728 176.600 -0.252 0.000 0.988 283 E CA 1.205 57.508 56.400 -0.162 0.000 0.804 283 E CB -0.369 29.243 29.700 -0.145 0.000 0.745 283 E HN 0.554 nan 8.360 nan 0.000 0.458 284 R N 1.417 121.711 120.500 -0.343 0.000 2.083 284 R HA -0.135 4.203 4.340 -0.003 0.000 0.237 284 R C 2.142 178.018 176.300 -0.708 0.000 1.137 284 R CA 1.672 57.386 56.100 -0.644 0.000 0.951 284 R CB 0.017 29.927 30.300 -0.649 0.000 0.851 284 R HN 0.021 nan 8.270 nan 0.000 0.434 285 K N 0.266 120.447 120.400 -0.365 0.000 2.103 285 K HA -0.163 4.155 4.320 -0.003 0.000 0.207 285 K C 2.210 178.748 176.600 -0.103 0.000 1.048 285 K CA 1.448 57.638 56.287 -0.162 0.000 0.930 285 K CB -0.080 32.407 32.500 -0.022 0.000 0.716 285 K HN 0.177 nan 8.250 nan 0.000 0.444 286 K N 0.607 120.934 120.400 -0.121 0.000 2.025 286 K HA -0.087 4.231 4.320 -0.003 0.000 0.207 286 K C 2.238 178.806 176.600 -0.054 0.000 1.049 286 K CA 1.129 57.380 56.287 -0.060 0.000 0.933 286 K CB -0.088 32.373 32.500 -0.066 0.000 0.714 286 K HN 0.125 nan 8.250 nan 0.000 0.438 287 A N 0.947 123.692 122.820 -0.125 0.000 1.877 287 A HA -0.159 4.159 4.320 -0.003 0.000 0.216 287 A C 1.916 179.545 177.584 0.075 0.000 1.186 287 A CA 1.345 53.357 52.037 -0.042 0.000 0.620 287 A CB -0.620 18.313 19.000 -0.111 0.000 0.822 287 A HN 0.205 nan 8.150 nan 0.000 0.443 288 F N 0.070 119.867 119.950 -0.255 0.000 2.113 288 F HA -0.019 4.506 4.527 -0.004 0.000 0.297 288 F C 2.920 178.487 175.800 -0.388 0.000 1.103 288 F CA 0.237 57.931 58.000 -0.510 0.000 1.248 288 F CB -1.441 36.909 39.000 -1.083 0.000 0.999 288 F HN 0.288 nan 8.300 nan 0.000 0.475 289 A N 0.126 122.963 122.820 0.028 0.000 1.892 289 A HA -0.306 4.013 4.320 -0.003 0.000 0.218 289 A C 2.006 179.653 177.584 0.105 0.000 1.188 289 A CA 2.361 54.512 52.037 0.190 0.000 0.631 289 A CB -1.285 17.821 19.000 0.177 0.000 0.822 289 A HN 0.369 nan 8.150 nan 0.000 0.447 290 D N -0.654 119.786 120.400 0.067 0.000 2.097 290 D HA -0.028 4.611 4.640 -0.003 0.000 0.195 290 D C 2.038 178.314 176.300 -0.040 0.000 0.989 290 D CA 1.748 55.794 54.000 0.077 0.000 0.827 290 D CB -0.215 40.669 40.800 0.139 0.000 0.966 290 D HN 0.359 nan 8.370 nan 0.000 0.456 291 A N 0.067 122.752 122.820 -0.224 0.000 2.015 291 A HA 0.117 4.435 4.320 -0.003 0.000 0.219 291 A C 2.247 179.573 177.584 -0.430 0.000 1.163 291 A CA 1.818 53.361 52.037 -0.822 0.000 0.646 291 A CB -0.744 17.893 19.000 -0.605 0.000 0.806 291 A HN 0.321 nan 8.150 nan 0.000 0.448 292 A N 0.155 122.897 122.820 -0.129 0.000 1.897 292 A HA -0.095 4.223 4.320 -0.003 0.000 0.215 292 A C 2.122 179.710 177.584 0.006 0.000 1.181 292 A CA 1.764 53.806 52.037 0.010 0.000 0.620 292 A CB -0.420 18.716 19.000 0.227 0.000 0.821 292 A HN 0.545 nan 8.150 nan 0.000 0.443 293 K N -0.470 119.944 120.400 0.023 0.000 2.057 293 K HA -0.109 4.210 4.320 -0.003 0.000 0.207 293 K C 1.792 178.412 176.600 0.033 0.000 1.049 293 K CA 1.616 57.927 56.287 0.040 0.000 0.931 293 K CB -0.504 32.034 32.500 0.062 0.000 0.714 293 K HN 0.357 nan 8.250 nan 0.000 0.440 294 G N -0.508 108.303 108.800 0.018 0.000 2.712 294 G HA2 0.072 4.031 3.960 -0.003 0.000 0.212 294 G HA3 0.072 4.031 3.960 -0.003 0.000 0.212 294 G C 0.854 175.804 174.900 0.084 0.000 1.142 294 G CA 0.371 45.538 45.100 0.111 0.000 0.789 294 G HN 0.555 nan 8.290 nan 0.000 0.535 295 G N -0.558 108.222 108.800 -0.035 0.000 2.225 295 G HA2 -0.288 3.671 3.960 -0.003 0.000 0.267 295 G HA3 -0.288 3.671 3.960 -0.003 0.000 0.267 295 G C 0.227 175.239 174.900 0.188 0.000 1.024 295 G CA 0.838 45.970 45.100 0.053 0.000 0.784 295 G HN 1.066 nan 8.290 nan 0.000 0.507 296 Y N -1.929 118.439 120.300 0.113 0.000 2.565 296 Y HA 0.818 5.367 4.550 -0.002 0.000 0.325 296 Y C 0.592 176.395 175.900 -0.162 0.000 1.221 296 Y CA -2.360 55.749 58.100 0.016 0.000 1.316 296 Y CB 0.733 39.193 38.460 -0.001 0.000 1.404 296 Y HN 0.074 nan 8.280 nan 0.000 0.527 297 L N 2.355 123.583 121.223 0.009 0.000 2.418 297 L HA 0.471 4.809 4.340 -0.003 0.000 0.265 297 L C -0.014 176.912 176.870 0.092 0.000 1.143 297 L CA -0.672 54.069 54.840 -0.165 0.000 0.809 297 L CB 0.863 42.805 42.059 -0.195 0.000 1.124 297 L HN 0.763 nan 8.230 nan 0.000 0.456 298 I N -0.605 119.992 120.570 0.045 0.000 3.074 298 I HA 0.989 5.157 4.170 -0.003 0.000 0.310 298 I C -0.857 175.300 176.117 0.067 0.000 1.153 298 I CA -0.748 60.611 61.300 0.100 0.000 0.993 298 I CB 2.316 40.407 38.000 0.152 0.000 1.237 298 I HN 0.588 nan 8.210 nan 0.000 0.443 299 A N 2.353 125.159 122.820 -0.023 0.000 2.587 299 A HA 1.006 5.324 4.320 -0.003 0.000 0.293 299 A C -1.298 176.243 177.584 -0.072 0.000 1.087 299 A CA -0.245 51.732 52.037 -0.100 0.000 0.692 299 A CB 1.706 20.399 19.000 -0.511 0.000 1.291 299 A HN 1.645 nan 8.150 nan 0.000 0.407 300 A N -0.315 122.528 122.820 0.037 0.000 2.572 300 A HA 0.672 4.990 4.320 -0.003 0.000 0.295 300 A C 0.580 178.272 177.584 0.180 0.000 1.072 300 A CA 0.279 52.368 52.037 0.087 0.000 0.691 300 A CB 0.664 19.681 19.000 0.029 0.000 1.291 300 A HN 1.316 nan 8.150 nan 0.000 0.404 301 S N 0.557 116.327 115.700 0.117 0.000 2.442 301 S HA -0.080 4.388 4.470 -0.003 0.000 0.236 301 S C 0.762 175.122 174.600 -0.401 0.000 1.007 301 S CA 1.509 59.648 58.200 -0.101 0.000 0.965 301 S CB -0.292 62.796 63.200 -0.187 0.000 0.773 301 S HN 0.719 nan 8.310 nan 0.000 0.504 302 H N -0.277 118.892 119.070 0.164 0.000 2.662 302 H HA 0.405 4.959 4.556 -0.003 0.000 0.268 302 H C -0.078 175.307 175.328 0.096 0.000 1.152 302 H CA -0.309 55.810 56.048 0.118 0.000 1.072 302 H CB 0.041 29.858 29.762 0.091 0.000 1.660 302 H HN 0.280 nan 8.280 nan 0.000 0.584 303 L N 0.894 122.205 121.223 0.147 0.000 2.418 303 L HA 0.160 4.498 4.340 -0.003 0.000 0.265 303 L C 1.121 178.093 176.870 0.169 0.000 1.143 303 L CA -0.490 54.414 54.840 0.108 0.000 0.809 303 L CB 0.927 42.978 42.059 -0.013 0.000 1.124 303 L HN 0.039 nan 8.230 nan 0.000 0.456 304 S N 1.643 117.452 115.700 0.181 0.000 2.673 304 S HA -0.063 4.406 4.470 -0.003 0.000 0.308 304 S C -0.139 174.575 174.600 0.190 0.000 1.246 304 S CA -0.406 57.910 58.200 0.194 0.000 1.077 304 S CB -0.312 62.995 63.200 0.177 0.000 0.814 304 S HN 0.323 nan 8.310 nan 0.000 0.503 305 F N 8.511 128.509 119.950 0.080 0.000 2.635 305 F HA 0.180 4.705 4.527 -0.002 0.000 0.379 305 F C -0.655 175.150 175.800 0.009 0.000 1.094 305 F CA -1.503 56.525 58.000 0.048 0.000 1.300 305 F CB 0.541 39.565 39.000 0.041 0.000 1.035 305 F HN 0.530 nan 8.300 nan 0.000 0.581 306 P HA 0.053 nan 4.420 nan 0.000 0.230 306 P C 0.821 177.948 177.300 -0.289 0.000 1.158 306 P CA 1.253 63.622 63.100 -1.220 0.000 0.769 306 P CB -0.111 30.803 31.700 -1.309 0.000 0.807 307 G N 0.477 109.226 108.800 -0.084 0.000 2.160 307 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.251 307 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.251 307 G C 0.024 175.057 174.900 0.222 0.000 1.008 307 G CA -0.002 45.188 45.100 0.149 0.000 0.724 307 G HN 0.385 nan 8.290 nan 0.000 0.514 308 I N 0.036 120.686 120.570 0.133 0.000 2.493 308 I HA 0.762 4.930 4.170 -0.003 0.000 0.298 308 I C 0.763 176.949 176.117 0.115 0.000 0.998 308 I CA -0.242 61.130 61.300 0.119 0.000 1.137 308 I CB 2.008 40.005 38.000 -0.004 0.000 1.310 308 I HN 0.352 nan 8.210 nan 0.000 0.445 309 G N 2.789 111.640 108.800 0.085 0.000 2.451 309 G HA2 0.400 4.358 3.960 -0.003 0.000 0.292 309 G HA3 0.400 4.358 3.960 -0.003 0.000 0.292 309 G C -1.790 172.984 174.900 -0.210 0.000 1.427 309 G CA -0.672 44.267 45.100 -0.267 0.000 0.792 309 G HN 0.555 nan 8.290 nan 0.000 0.498 310 H N -1.223 117.675 119.070 -0.287 0.000 2.497 310 H HA 0.803 5.357 4.556 -0.003 0.000 0.348 310 H C -0.204 175.009 175.328 -0.193 0.000 1.335 310 H CA -0.238 55.708 56.048 -0.170 0.000 1.395 310 H CB 1.939 31.608 29.762 -0.154 0.000 1.658 310 H HN 0.521 nan 8.280 nan 0.000 0.613 311 I N 0.670 121.245 120.570 0.008 0.000 2.571 311 I HA 0.383 4.551 4.170 -0.003 0.000 0.289 311 I C -1.187 174.944 176.117 0.024 0.000 1.115 311 I CA -0.734 60.545 61.300 -0.035 0.000 1.045 311 I CB 1.086 39.027 38.000 -0.099 0.000 1.238 311 I HN 0.747 nan 8.210 nan 0.000 0.424 312 R N 6.261 126.788 120.500 0.045 0.000 2.854 312 R HA 0.894 5.233 4.340 -0.003 0.000 0.271 312 R C -0.922 175.444 176.300 0.111 0.000 0.996 312 R CA -0.798 55.341 56.100 0.066 0.000 0.961 312 R CB 1.567 31.860 30.300 -0.011 0.000 1.182 312 R HN 0.544 nan 8.270 nan 0.000 0.479 313 A N 0.955 123.793 122.820 0.030 0.000 2.445 313 A HA 0.207 4.525 4.320 -0.003 0.000 0.242 313 A C -0.388 177.113 177.584 -0.138 0.000 1.075 313 A CA -0.059 51.875 52.037 -0.172 0.000 0.777 313 A CB 0.208 19.114 19.000 -0.155 0.000 1.013 313 A HN 0.847 nan 8.150 nan 0.000 0.493 314 E N 1.962 122.047 120.200 -0.192 0.000 2.448 314 E HA 0.443 4.791 4.350 -0.003 0.000 0.288 314 E C 0.772 177.311 176.600 -0.103 0.000 0.936 314 E CA 0.150 56.489 56.400 -0.102 0.000 0.809 314 E CB 0.232 29.902 29.700 -0.051 0.000 1.408 314 E HN 1.590 nan 8.360 nan 0.000 0.393 315 G N 5.724 114.473 108.800 -0.085 0.000 2.699 315 G HA2 -0.541 3.418 3.960 -0.003 0.000 0.351 315 G HA3 -0.541 3.418 3.960 -0.003 0.000 0.351 315 G C 1.113 175.966 174.900 -0.079 0.000 1.191 315 G CA 1.440 46.500 45.100 -0.066 0.000 0.953 315 G HN 0.676 nan 8.290 nan 0.000 0.557 316 K N 0.793 121.164 120.400 -0.048 0.000 2.032 316 K HA 0.225 4.543 4.320 -0.003 0.000 0.209 316 K C 2.004 178.569 176.600 -0.058 0.000 1.048 316 K CA 2.223 58.491 56.287 -0.033 0.000 0.927 316 K CB -0.407 32.095 32.500 0.003 0.000 0.712 316 K HN 1.014 nan 8.250 nan 0.000 0.441 317 G N -0.647 108.109 108.800 -0.073 0.000 3.190 317 G HA2 0.408 4.367 3.960 -0.003 0.000 0.191 317 G HA3 0.408 4.367 3.960 -0.003 0.000 0.191 317 G C -0.958 173.696 174.900 -0.410 0.000 1.523 317 G CA -0.528 44.507 45.100 -0.110 0.000 0.842 317 G HN 0.186 nan 8.290 nan 0.000 0.782 318 Y N -0.950 119.428 120.300 0.129 0.000 2.609 318 Y HA 0.794 5.344 4.550 -0.000 0.000 0.342 318 Y C -0.298 175.613 175.900 0.017 0.000 1.058 318 Y CA -0.966 57.176 58.100 0.070 0.000 1.055 318 Y CB 2.204 40.700 38.460 0.060 0.000 1.292 318 Y HN 0.414 nan 8.280 nan 0.000 0.476 319 R N 1.556 122.106 120.500 0.084 0.000 2.393 319 R HA 0.450 4.788 4.340 -0.003 0.000 0.315 319 R C -1.967 174.213 176.300 -0.200 0.000 0.952 319 R CA -0.890 55.175 56.100 -0.058 0.000 0.842 319 R CB 0.293 30.561 30.300 -0.054 0.000 1.163 319 R HN 0.536 nan 8.270 nan 0.000 0.450 320 F N 5.304 124.845 119.950 -0.682 0.000 2.410 320 F HA 0.470 4.995 4.527 -0.003 0.000 0.348 320 F C -0.846 174.710 175.800 -0.407 0.000 1.106 320 F CA -0.596 56.893 58.000 -0.851 0.000 1.163 320 F CB 1.020 39.007 39.000 -1.688 0.000 1.129 320 F HN 0.245 nan 8.300 nan 0.000 0.516 321 V N 8.363 127.733 119.914 -0.908 0.000 2.325 321 V HA 0.298 4.417 4.120 -0.003 0.000 0.280 321 V C -2.197 173.385 176.094 -0.853 0.000 1.016 321 V CA -1.977 59.914 62.300 -0.681 0.000 0.818 321 V CB 0.893 32.520 31.823 -0.328 0.000 1.019 321 V HN 0.671 nan 8.190 nan 0.000 0.434 322 P HA -0.006 nan 4.420 nan 0.000 0.266 322 P C -0.034 177.118 177.300 -0.247 0.000 1.186 322 P CA 0.216 63.005 63.100 -0.519 0.000 0.767 322 P CB 0.342 31.894 31.700 -0.246 0.000 0.820 323 V N 0.031 119.859 119.914 -0.142 0.000 2.655 323 V HA 0.143 4.261 4.120 -0.003 0.000 0.300 323 V C 0.621 176.734 176.094 0.032 0.000 1.044 323 V CA -0.809 61.482 62.300 -0.016 0.000 1.095 323 V CB -0.064 31.777 31.823 0.030 0.000 0.952 323 V HN 0.482 nan 8.190 nan 0.000 0.485 324 N N 3.133 121.862 118.700 0.049 0.000 2.454 324 N HA 0.002 4.741 4.740 -0.003 0.000 0.254 324 N C -0.603 175.000 175.510 0.155 0.000 1.228 324 N CA -0.076 53.020 53.050 0.076 0.000 0.900 324 N CB 0.197 38.706 38.487 0.037 0.000 1.089 324 N HN 0.843 nan 8.380 nan 0.000 0.449 325 Y N 2.812 123.156 120.300 0.073 0.000 2.610 325 Y HA 0.224 4.772 4.550 -0.003 0.000 0.332 325 Y C -0.022 175.912 175.900 0.057 0.000 1.201 325 Y CA 0.470 58.633 58.100 0.105 0.000 1.465 325 Y CB 0.230 38.733 38.460 0.071 0.000 1.283 325 Y HN 0.487 nan 8.280 nan 0.000 0.563 326 S N 5.376 120.656 115.700 -0.699 0.000 2.614 326 S HA 0.498 4.967 4.470 -0.003 0.000 0.275 326 S C -1.682 172.519 174.600 -0.665 0.000 1.161 326 S CA -0.814 57.068 58.200 -0.530 0.000 0.969 326 S CB 0.548 63.625 63.200 -0.204 0.000 1.059 326 S HN 0.552 nan 8.310 nan 0.000 0.482 327 V N 4.890 124.502 119.914 -0.503 0.000 2.614 327 V HA 0.359 4.478 4.120 -0.003 0.000 0.291 327 V C -0.020 175.960 176.094 -0.191 0.000 1.049 327 V CA -0.130 61.973 62.300 -0.328 0.000 1.038 327 V CB 1.458 33.181 31.823 -0.166 0.000 0.980 327 V HN 0.697 nan 8.190 nan 0.000 0.481 328 V N 5.730 125.554 119.914 -0.149 0.000 2.417 328 V HA 0.444 4.562 4.120 -0.003 0.000 0.291 328 V C -0.039 176.030 176.094 -0.042 0.000 1.024 328 V CA -0.665 61.587 62.300 -0.079 0.000 0.861 328 V CB 1.660 33.447 31.823 -0.060 0.000 0.985 328 V HN 1.005 nan 8.190 nan 0.000 0.436 329 N N 0.000 118.685 118.700 -0.025 0.000 1.763 329 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 329 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 329 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 329 N HN 0.000 nan 8.380 nan 0.000 0.667