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 3fnd_1_A DATA FIRST_RESID 45 DATA SEQUENCE SLKVVIGYLA LDDWEFESLF PTIEWKYLTH INASFARVKA DGTLNINPVR DATA SEQUENCE KRIESVRETA HKHNVKILIS LAKNSPGEFT TAINDPKARK ELIQQIIAFT DATA SEQUENCE KEYKLDGFDI DYEEYDNWDK NFPSLLVFAR GLYLAKEKNX LXTCAVNSRW DATA SEQUENCE LNYGTEWEQY FDYINLXSYD RGAFTDKPVQ HASYDDFVKD LKYWNEQCRA DATA SEQUENCE SKSKIVGGLP FYGYSWEESL QGAVDDVRGI RYSGILKHLG NEAADKDNIG DATA SEQUENCE KTYYNGRPTI ANKCKFIKEN DYAGVXIWQL FQDAHNDNYD LKLINVVGRE DATA SEQUENCE XXEEGHHHHH H 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 45 S HA 0.000 nan 4.470 nan 0.000 0.327 45 S C 0.000 174.649 174.600 0.081 0.000 1.055 45 S CA 0.000 58.246 58.200 0.076 0.000 1.107 45 S CB 0.000 63.234 63.200 0.056 0.000 0.593 46 L N 2.210 123.486 121.223 0.087 0.000 2.452 46 L HA 0.392 4.323 4.340 -0.681 0.000 0.267 46 L C 0.884 177.808 176.870 0.090 0.000 1.188 46 L CA 0.298 55.187 54.840 0.081 0.000 0.821 46 L CB 0.317 42.423 42.059 0.077 0.000 1.102 46 L HN 0.151 nan 8.230 nan 0.000 0.470 47 K N 1.361 121.805 120.400 0.074 0.000 2.414 47 K HA 0.284 4.196 4.320 -0.681 0.000 0.272 47 K C -0.450 176.188 176.600 0.063 0.000 0.993 47 K CA -0.217 56.113 56.287 0.072 0.000 0.964 47 K CB 0.742 33.278 32.500 0.060 0.000 0.925 47 K HN 0.469 nan 8.250 nan 0.000 0.487 48 V N -1.203 118.730 119.914 0.032 0.000 2.732 48 V HA 0.606 4.317 4.120 -0.681 0.000 0.310 48 V C -0.177 175.912 176.094 -0.009 0.000 1.053 48 V CA -0.954 61.344 62.300 -0.002 0.000 0.957 48 V CB 1.975 33.653 31.823 -0.241 0.000 1.018 48 V HN 0.307 nan 8.190 nan 0.000 0.452 49 V N 5.194 125.126 119.914 0.030 0.000 2.398 49 V HA 0.439 4.150 4.120 -0.681 0.000 0.282 49 V C -0.236 175.862 176.094 0.007 0.000 1.014 49 V CA -0.160 62.148 62.300 0.013 0.000 0.838 49 V CB 1.165 33.009 31.823 0.034 0.000 1.018 49 V HN 0.815 nan 8.190 nan 0.000 0.432 50 I N 4.475 125.008 120.570 -0.062 0.000 2.287 50 I HA 0.464 4.225 4.170 -0.681 0.000 0.290 50 I C 1.015 177.066 176.117 -0.110 0.000 1.069 50 I CA 0.014 61.254 61.300 -0.101 0.000 1.237 50 I CB 1.170 39.041 38.000 -0.214 0.000 1.418 50 I HN 0.654 nan 8.210 nan 0.000 0.481 51 G N 5.541 114.271 108.800 -0.116 0.000 2.322 51 G HA2 0.389 3.940 3.960 -0.681 0.000 0.309 51 G HA3 0.389 3.940 3.960 -0.681 0.000 0.309 51 G C -1.001 173.786 174.900 -0.189 0.000 1.121 51 G CA -0.291 44.709 45.100 -0.166 0.000 0.886 51 G HN 0.351 nan 8.290 nan 0.000 0.447 52 Y N 1.086 121.285 120.300 -0.168 0.000 2.377 52 Y HA 0.354 4.492 4.550 -0.686 0.000 0.330 52 Y C 0.230 175.898 175.900 -0.387 0.000 1.108 52 Y CA -0.069 57.929 58.100 -0.169 0.000 1.308 52 Y CB 1.707 40.151 38.460 -0.026 0.000 1.216 52 Y HN 0.375 nan 8.280 nan 0.000 0.518 53 L N 4.054 125.188 121.223 -0.149 0.000 2.377 53 L HA 0.649 4.580 4.340 -0.681 0.000 0.270 53 L C -0.597 176.207 176.870 -0.109 0.000 0.991 53 L CA -0.627 54.048 54.840 -0.276 0.000 0.851 53 L CB 0.968 42.918 42.059 -0.182 0.000 1.218 53 L HN 0.649 nan 8.230 nan 0.000 0.420 54 A N 4.616 127.378 122.820 -0.097 0.000 2.410 54 A HA 0.365 4.276 4.320 -0.681 0.000 0.292 54 A C 0.736 178.465 177.584 0.242 0.000 1.232 54 A CA -0.275 51.791 52.037 0.048 0.000 0.893 54 A CB -0.031 19.010 19.000 0.068 0.000 1.131 54 A HN 0.765 nan 8.150 nan 0.000 0.530 55 L N 1.801 123.083 121.223 0.099 0.000 2.622 55 L HA -0.010 3.921 4.340 -0.681 0.000 0.233 55 L C 1.201 177.955 176.870 -0.194 0.000 1.156 55 L CA 1.558 56.359 54.840 -0.065 0.000 0.866 55 L CB -0.302 41.665 42.059 -0.153 0.000 0.980 55 L HN 0.829 nan 8.230 nan 0.000 0.448 56 D N -2.927 117.470 120.400 -0.005 0.000 2.513 56 D HA 0.027 4.259 4.640 -0.681 0.000 0.222 56 D C 0.324 176.683 176.300 0.098 0.000 1.210 56 D CA -0.382 53.620 54.000 0.002 0.000 0.825 56 D CB -0.322 40.504 40.800 0.042 0.000 1.037 56 D HN 0.153 nan 8.370 nan 0.000 0.506 57 D N 0.955 121.447 120.400 0.153 0.000 2.443 57 D HA -0.068 4.163 4.640 -0.681 0.000 0.239 57 D C 1.602 177.947 176.300 0.074 0.000 1.136 57 D CA -0.322 53.764 54.000 0.145 0.000 0.879 57 D CB 0.560 41.458 40.800 0.163 0.000 1.195 57 D HN 0.233 nan 8.370 nan 0.000 0.443 58 W N 3.184 124.493 121.300 0.015 0.000 2.525 58 W HA -0.044 4.526 4.660 -0.151 0.000 0.259 58 W C 0.301 176.783 176.519 -0.062 0.000 1.253 58 W CA 0.338 57.677 57.345 -0.009 0.000 1.262 58 W CB -0.424 29.040 29.460 0.006 0.000 1.122 58 W HN 0.473 nan 8.180 nan 0.000 0.607 59 E N 0.009 119.709 120.200 -0.833 0.000 2.463 59 E HA -0.006 3.935 4.350 -0.681 0.000 0.193 59 E C 1.426 177.504 176.600 -0.869 0.000 1.041 59 E CA -0.313 55.518 56.400 -0.947 0.000 0.879 59 E CB -0.440 28.532 29.700 -1.213 0.000 0.997 59 E HN 0.121 nan 8.360 nan 0.000 0.478 60 F N 2.873 122.320 119.950 -0.839 0.000 2.025 60 F HA -0.293 3.828 4.527 -0.678 0.000 0.297 60 F C 2.251 177.829 175.800 -0.370 0.000 1.132 60 F CA 1.747 59.288 58.000 -0.764 0.000 1.191 60 F CB 0.186 38.981 39.000 -0.342 0.000 0.963 60 F HN -0.064 nan 8.300 nan 0.000 0.481 61 E N -0.233 119.996 120.200 0.050 0.000 2.114 61 E HA -0.263 3.678 4.350 -0.681 0.000 0.199 61 E C 2.404 178.945 176.600 -0.099 0.000 1.008 61 E CA 1.581 58.013 56.400 0.054 0.000 0.810 61 E CB -0.960 28.791 29.700 0.085 0.000 0.739 61 E HN 0.427 nan 8.360 nan 0.000 0.456 62 S N -0.365 115.219 115.700 -0.193 0.000 2.395 62 S HA 0.004 4.065 4.470 -0.681 0.000 0.225 62 S C 1.930 176.363 174.600 -0.277 0.000 1.027 62 S CA 0.445 58.520 58.200 -0.209 0.000 0.965 62 S CB 0.090 63.156 63.200 -0.224 0.000 0.812 62 S HN 0.159 nan 8.310 nan 0.000 0.482 63 L N -0.231 120.743 121.223 -0.416 0.000 2.556 63 L HA 0.270 4.202 4.340 -0.681 0.000 0.226 63 L C 1.972 178.766 176.870 -0.126 0.000 1.089 63 L CA 0.143 54.789 54.840 -0.323 0.000 0.864 63 L CB -0.461 41.377 42.059 -0.369 0.000 1.067 63 L HN 0.277 nan 8.230 nan 0.000 0.477 64 F N 3.156 122.855 119.950 -0.418 0.000 2.115 64 F HA -0.133 3.972 4.527 -0.704 0.000 0.300 64 F C -0.610 175.119 175.800 -0.119 0.000 1.092 64 F CA 1.452 59.267 58.000 -0.308 0.000 1.245 64 F CB -1.378 37.134 39.000 -0.813 0.000 0.995 64 F HN 0.062 nan 8.300 nan 0.000 0.481 65 P HA -0.093 nan 4.420 nan 0.000 0.225 65 P C 1.266 178.441 177.300 -0.209 0.000 1.148 65 P CA 1.985 64.938 63.100 -0.245 0.000 0.779 65 P CB -0.445 31.195 31.700 -0.100 0.000 0.780 66 T N -4.494 109.942 114.554 -0.197 0.000 3.086 66 T HA 0.119 4.061 4.350 -0.681 0.000 0.250 66 T C 0.798 175.361 174.700 -0.228 0.000 1.074 66 T CA -0.244 61.764 62.100 -0.154 0.000 0.988 66 T CB -0.575 68.236 68.868 -0.096 0.000 0.988 66 T HN -0.197 nan 8.240 nan 0.000 0.530 67 I N 2.986 123.306 120.570 -0.417 0.000 2.741 67 I HA 0.122 3.883 4.170 -0.681 0.000 0.288 67 I C 0.748 176.398 176.117 -0.779 0.000 1.192 67 I CA 0.108 60.976 61.300 -0.719 0.000 1.426 67 I CB -0.001 37.241 38.000 -1.264 0.000 1.367 67 I HN 0.314 nan 8.210 nan 0.000 0.563 68 E N 6.231 126.131 120.200 -0.501 0.000 1.852 68 E HA 0.029 3.970 4.350 -0.681 0.000 0.276 68 E C 0.464 176.862 176.600 -0.337 0.000 1.163 68 E CA -0.021 56.191 56.400 -0.314 0.000 1.117 68 E CB -0.189 29.442 29.700 -0.115 0.000 1.124 68 E HN 0.415 nan 8.360 nan 0.000 0.458 69 W N 2.817 123.965 121.300 -0.254 0.000 2.331 69 W HA -0.232 4.026 4.660 -0.669 0.000 0.291 69 W C 1.947 178.391 176.519 -0.126 0.000 1.214 69 W CA 1.316 58.526 57.345 -0.225 0.000 1.228 69 W CB -0.135 29.062 29.460 -0.439 0.000 1.135 69 W HN 0.469 nan 8.180 nan 0.000 0.537 70 K N -0.776 119.626 120.400 0.003 0.000 2.360 70 K HA -0.167 3.744 4.320 -0.681 0.000 0.201 70 K C 0.591 177.176 176.600 -0.025 0.000 1.046 70 K CA 1.210 57.451 56.287 -0.078 0.000 0.945 70 K CB -0.612 31.735 32.500 -0.255 0.000 0.750 70 K HN 0.158 nan 8.250 nan 0.000 0.464 71 Y N 1.280 121.586 120.300 0.010 0.000 2.658 71 Y HA 0.425 4.564 4.550 -0.685 0.000 0.276 71 Y C -0.140 175.752 175.900 -0.013 0.000 1.167 71 Y CA -0.989 57.104 58.100 -0.013 0.000 1.230 71 Y CB 0.260 38.703 38.460 -0.028 0.000 1.144 71 Y HN -0.074 nan 8.280 nan 0.000 0.529 72 L N -0.701 120.611 121.223 0.148 0.000 2.370 72 L HA 0.444 4.376 4.340 -0.681 0.000 0.266 72 L C 1.025 177.962 176.870 0.112 0.000 1.002 72 L CA -0.351 54.552 54.840 0.104 0.000 0.818 72 L CB 2.436 44.538 42.059 0.071 0.000 1.325 72 L HN -0.003 nan 8.230 nan 0.000 0.418 73 T N -3.770 110.847 114.554 0.104 0.000 2.999 73 T HA 0.267 4.208 4.350 -0.681 0.000 0.247 73 T C 0.247 174.848 174.700 -0.164 0.000 1.012 73 T CA 0.178 62.291 62.100 0.021 0.000 1.048 73 T CB 0.138 69.077 68.868 0.119 0.000 1.020 73 T HN 0.583 nan 8.240 nan 0.000 0.478 74 H N 0.675 119.761 119.070 0.027 0.000 3.012 74 H HA 0.723 4.870 4.556 -0.683 0.000 0.367 74 H C -0.976 174.360 175.328 0.013 0.000 1.211 74 H CA -1.257 54.811 56.048 0.033 0.000 1.139 74 H CB 1.739 31.483 29.762 -0.031 0.000 1.838 74 H HN 0.457 nan 8.280 nan 0.000 0.550 75 I N -0.767 119.908 120.570 0.174 0.000 2.582 75 I HA 0.568 4.330 4.170 -0.681 0.000 0.292 75 I C -1.032 175.096 176.117 0.018 0.000 1.066 75 I CA -1.022 60.316 61.300 0.063 0.000 1.053 75 I CB 2.248 40.331 38.000 0.139 0.000 1.241 75 I HN 0.283 nan 8.210 nan 0.000 0.421 76 N N 4.692 123.313 118.700 -0.132 0.000 2.485 76 N HA 0.491 4.822 4.740 -0.681 0.000 0.243 76 N C -0.352 175.139 175.510 -0.032 0.000 0.987 76 N CA -0.280 52.684 53.050 -0.143 0.000 0.940 76 N CB 1.947 40.112 38.487 -0.536 0.000 1.122 76 N HN 0.856 nan 8.380 nan 0.000 0.509 77 A N 1.797 124.646 122.820 0.048 0.000 2.404 77 A HA 0.433 4.344 4.320 -0.681 0.000 0.273 77 A C 0.391 177.981 177.584 0.009 0.000 1.144 77 A CA -0.327 51.737 52.037 0.045 0.000 0.806 77 A CB -0.113 18.935 19.000 0.080 0.000 1.080 77 A HN 0.573 nan 8.150 nan 0.000 0.509 78 S N 1.817 117.445 115.700 -0.120 0.000 2.513 78 S HA 0.890 4.952 4.470 -0.681 0.000 0.299 78 S C -0.862 173.631 174.600 -0.178 0.000 1.087 78 S CA -0.557 57.379 58.200 -0.441 0.000 1.012 78 S CB 1.009 63.321 63.200 -1.479 0.000 1.044 78 S HN 0.428 nan 8.310 nan 0.000 0.485 79 F N 0.294 120.320 119.950 0.128 0.000 2.599 79 F HA 0.751 4.872 4.527 -0.677 0.000 0.311 79 F C 0.170 175.967 175.800 -0.005 0.000 1.076 79 F CA -0.840 57.223 58.000 0.105 0.000 0.937 79 F CB 2.156 41.226 39.000 0.117 0.000 1.282 79 F HN 0.922 nan 8.300 nan 0.000 0.460 80 A N 2.752 125.666 122.820 0.157 0.000 2.274 80 A HA 0.744 4.655 4.320 -0.681 0.000 0.309 80 A C -0.362 177.206 177.584 -0.027 0.000 1.226 80 A CA -0.735 51.249 52.037 -0.087 0.000 0.853 80 A CB 0.413 19.200 19.000 -0.355 0.000 1.146 80 A HN 0.594 nan 8.150 nan 0.000 0.518 81 R N 1.855 122.321 120.500 -0.057 0.000 2.297 81 R HA 0.372 4.303 4.340 -0.681 0.000 0.308 81 R C -0.807 175.386 176.300 -0.178 0.000 1.029 81 R CA -0.581 55.460 56.100 -0.098 0.000 0.929 81 R CB 1.367 31.631 30.300 -0.059 0.000 1.046 81 R HN 0.441 nan 8.270 nan 0.000 0.461 82 V N 4.893 124.630 119.914 -0.295 0.000 2.408 82 V HA 0.149 3.861 4.120 -0.681 0.000 0.267 82 V C 0.666 176.598 176.094 -0.271 0.000 1.047 82 V CA -0.242 61.812 62.300 -0.411 0.000 0.937 82 V CB 0.624 31.867 31.823 -0.966 0.000 0.999 82 V HN 0.513 nan 8.190 nan 0.000 0.472 83 K N 3.276 123.565 120.400 -0.185 0.000 2.098 83 K HA 0.569 4.480 4.320 -0.681 0.000 0.257 83 K C 1.340 177.881 176.600 -0.098 0.000 0.999 83 K CA -0.058 56.161 56.287 -0.114 0.000 0.924 83 K CB 1.180 33.634 32.500 -0.077 0.000 1.028 83 K HN 0.634 nan 8.250 nan 0.000 0.466 84 A N 1.697 124.481 122.820 -0.061 0.000 2.032 84 A HA -0.192 3.720 4.320 -0.681 0.000 0.221 84 A C 1.315 178.877 177.584 -0.037 0.000 1.165 84 A CA 2.136 54.149 52.037 -0.039 0.000 0.645 84 A CB -0.547 18.438 19.000 -0.025 0.000 0.807 84 A HN 0.889 nan 8.150 nan 0.000 0.453 85 D N -2.312 118.065 120.400 -0.039 0.000 2.328 85 D HA 0.282 4.514 4.640 -0.681 0.000 0.226 85 D C 1.125 177.404 176.300 -0.035 0.000 1.066 85 D CA 0.851 54.833 54.000 -0.030 0.000 0.861 85 D CB -0.582 40.205 40.800 -0.022 0.000 0.912 85 D HN 0.779 nan 8.370 nan 0.000 0.521 86 G N 0.181 108.947 108.800 -0.057 0.000 2.176 86 G HA2 -0.278 3.274 3.960 -0.681 0.000 0.253 86 G HA3 -0.278 3.274 3.960 -0.681 0.000 0.253 86 G C 0.529 175.393 174.900 -0.059 0.000 0.979 86 G CA 0.582 45.644 45.100 -0.062 0.000 0.641 86 G HN 0.782 nan 8.290 nan 0.000 0.530 87 T N -0.873 113.649 114.554 -0.053 0.000 2.881 87 T HA 0.762 4.704 4.350 -0.681 0.000 0.278 87 T C 0.286 174.947 174.700 -0.065 0.000 0.982 87 T CA -0.751 61.326 62.100 -0.038 0.000 0.989 87 T CB 2.067 70.924 68.868 -0.018 0.000 1.058 87 T HN 0.581 nan 8.240 nan 0.000 0.529 88 L N 1.598 122.794 121.223 -0.045 0.000 2.334 88 L HA 0.518 4.449 4.340 -0.681 0.000 0.276 88 L C -0.101 176.745 176.870 -0.040 0.000 1.014 88 L CA -1.184 53.614 54.840 -0.071 0.000 0.815 88 L CB 1.561 43.565 42.059 -0.091 0.000 1.268 88 L HN 0.724 nan 8.230 nan 0.000 0.428 89 N N 3.125 121.792 118.700 -0.056 0.000 2.527 89 N HA 0.274 4.606 4.740 -0.681 0.000 0.236 89 N C 0.102 175.598 175.510 -0.023 0.000 0.999 89 N CA -0.523 52.513 53.050 -0.024 0.000 0.935 89 N CB 0.720 39.191 38.487 -0.027 0.000 1.132 89 N HN 0.645 nan 8.380 nan 0.000 0.511 90 I N -0.315 120.261 120.570 0.010 0.000 3.891 90 I HA 0.319 4.080 4.170 -0.681 0.000 0.331 90 I C 0.434 176.575 176.117 0.040 0.000 1.406 90 I CA -0.412 60.900 61.300 0.019 0.000 1.139 90 I CB -0.096 37.983 38.000 0.131 0.000 1.056 90 I HN 0.175 nan 8.210 nan 0.000 0.399 91 N N 2.988 121.706 118.700 0.030 0.000 2.149 91 N HA -0.095 4.237 4.740 -0.681 0.000 0.188 91 N C -0.610 174.907 175.510 0.013 0.000 1.019 91 N CA 1.542 54.606 53.050 0.024 0.000 0.857 91 N CB -1.505 36.995 38.487 0.021 0.000 0.997 91 N HN 0.410 nan 8.380 nan 0.000 0.426 92 P HA -0.050 nan 4.420 nan 0.000 0.225 92 P C 1.395 178.685 177.300 -0.016 0.000 1.148 92 P CA 0.796 63.909 63.100 0.022 0.000 0.779 92 P CB 0.189 31.936 31.700 0.079 0.000 0.780 93 V N -4.832 115.072 119.914 -0.015 0.000 3.485 93 V HA 0.283 3.994 4.120 -0.681 0.000 0.280 93 V C 2.202 178.262 176.094 -0.058 0.000 1.495 93 V CA -0.013 62.260 62.300 -0.044 0.000 1.018 93 V CB -0.619 31.200 31.823 -0.006 0.000 0.818 93 V HN -0.152 nan 8.190 nan 0.000 0.436 94 R N 1.772 122.263 120.500 -0.014 0.000 2.113 94 R HA -0.193 3.739 4.340 -0.681 0.000 0.244 94 R C 2.168 178.451 176.300 -0.029 0.000 1.142 94 R CA 2.572 58.672 56.100 0.000 0.000 0.953 94 R CB -0.256 30.082 30.300 0.064 0.000 0.860 94 R HN 0.575 nan 8.270 nan 0.000 0.438 95 K N -0.629 119.742 120.400 -0.048 0.000 2.365 95 K HA -0.065 3.846 4.320 -0.681 0.000 0.199 95 K C 1.847 178.387 176.600 -0.100 0.000 1.045 95 K CA 1.057 57.309 56.287 -0.058 0.000 0.962 95 K CB 0.171 32.633 32.500 -0.064 0.000 0.759 95 K HN 0.223 nan 8.250 nan 0.000 0.469 96 R N -0.541 119.860 120.500 -0.164 0.000 2.419 96 R HA 0.143 4.074 4.340 -0.681 0.000 0.235 96 R C 1.724 177.939 176.300 -0.142 0.000 0.899 96 R CA -0.154 55.821 56.100 -0.209 0.000 1.048 96 R CB 0.107 30.122 30.300 -0.476 0.000 1.182 96 R HN 0.003 nan 8.270 nan 0.000 0.544 97 I N 2.429 122.919 120.570 -0.134 0.000 2.194 97 I HA -0.284 3.478 4.170 -0.681 0.000 0.246 97 I C 1.598 177.675 176.117 -0.068 0.000 1.093 97 I CA 1.880 63.105 61.300 -0.125 0.000 1.355 97 I CB 0.078 37.910 38.000 -0.280 0.000 1.046 97 I HN 0.146 nan 8.210 nan 0.000 0.413 98 E N -0.435 119.750 120.200 -0.026 0.000 2.047 98 E HA -0.171 3.770 4.350 -0.681 0.000 0.191 98 E C 2.257 178.875 176.600 0.030 0.000 0.987 98 E CA 1.587 58.011 56.400 0.040 0.000 0.799 98 E CB -0.252 29.499 29.700 0.086 0.000 0.752 98 E HN 0.448 nan 8.360 nan 0.000 0.449 99 S N 0.615 116.335 115.700 0.033 0.000 2.368 99 S HA -0.121 3.940 4.470 -0.681 0.000 0.225 99 S C 2.253 176.927 174.600 0.123 0.000 1.030 99 S CA 0.914 59.160 58.200 0.077 0.000 0.999 99 S CB -0.154 63.096 63.200 0.083 0.000 0.844 99 S HN 0.049 nan 8.310 nan 0.000 0.459 100 V N 2.199 122.159 119.914 0.077 0.000 2.407 100 V HA -0.168 3.543 4.120 -0.681 0.000 0.248 100 V C 2.526 178.690 176.094 0.116 0.000 1.055 100 V CA 1.816 64.227 62.300 0.185 0.000 1.049 100 V CB -0.682 31.213 31.823 0.120 0.000 0.662 100 V HN 0.412 nan 8.190 nan 0.000 0.455 101 R N 0.194 120.689 120.500 -0.007 0.000 2.070 101 R HA -0.237 3.694 4.340 -0.681 0.000 0.233 101 R C 2.315 178.464 176.300 -0.252 0.000 1.137 101 R CA 2.145 58.135 56.100 -0.185 0.000 0.945 101 R CB -0.242 29.963 30.300 -0.158 0.000 0.845 101 R HN 0.451 nan 8.270 nan 0.000 0.430 102 E N -0.170 119.980 120.200 -0.083 0.000 2.077 102 E HA -0.122 3.819 4.350 -0.681 0.000 0.193 102 E C 1.841 178.411 176.600 -0.050 0.000 0.989 102 E CA 2.132 58.512 56.400 -0.035 0.000 0.800 102 E CB -0.266 29.445 29.700 0.019 0.000 0.746 102 E HN 0.358 nan 8.360 nan 0.000 0.452 103 T N 0.116 114.660 114.554 -0.018 0.000 2.708 103 T HA -0.150 3.792 4.350 -0.681 0.000 0.266 103 T C 1.820 176.258 174.700 -0.437 0.000 1.037 103 T CA 1.464 63.499 62.100 -0.107 0.000 1.146 103 T CB -0.470 68.472 68.868 0.122 0.000 0.865 103 T HN 0.311 nan 8.240 nan 0.000 0.435 104 A N 1.198 123.738 122.820 -0.467 0.000 1.883 104 A HA -0.191 3.720 4.320 -0.681 0.000 0.217 104 A C 1.973 179.446 177.584 -0.184 0.000 1.186 104 A CA 1.783 53.481 52.037 -0.566 0.000 0.624 104 A CB -1.052 17.875 19.000 -0.121 0.000 0.822 104 A HN 0.703 nan 8.150 nan 0.000 0.444 105 H N -1.435 117.544 119.070 -0.151 0.000 2.387 105 H HA -0.095 4.053 4.556 -0.679 0.000 0.299 105 H C 2.124 177.365 175.328 -0.146 0.000 1.090 105 H CA 1.298 57.284 56.048 -0.104 0.000 1.332 105 H CB 0.141 29.870 29.762 -0.055 0.000 1.386 105 H HN 0.355 nan 8.280 nan 0.000 0.516 106 K N 0.277 120.630 120.400 -0.079 0.000 2.209 106 K HA -0.105 3.806 4.320 -0.681 0.000 0.204 106 K C 1.194 177.582 176.600 -0.355 0.000 1.048 106 K CA 1.081 57.238 56.287 -0.216 0.000 0.940 106 K CB 0.046 32.376 32.500 -0.283 0.000 0.729 106 K HN 0.483 nan 8.250 nan 0.000 0.451 107 H N -0.463 118.444 119.070 -0.273 0.000 2.517 107 H HA 0.199 4.349 4.556 -0.677 0.000 0.282 107 H C -0.369 174.897 175.328 -0.103 0.000 1.023 107 H CA 0.215 56.127 56.048 -0.228 0.000 1.169 107 H CB -0.116 29.397 29.762 -0.416 0.000 1.454 107 H HN 0.303 nan 8.280 nan 0.000 0.556 108 N N 0.215 118.907 118.700 -0.012 0.000 2.754 108 N HA -0.157 4.174 4.740 -0.681 0.000 0.248 108 N C -1.033 174.491 175.510 0.023 0.000 1.093 108 N CA 0.093 53.139 53.050 -0.007 0.000 0.699 108 N CB -0.848 37.630 38.487 -0.015 0.000 1.016 108 N HN -0.034 nan 8.380 nan 0.000 0.552 109 V N 0.464 120.420 119.914 0.071 0.000 2.459 109 V HA 0.312 4.023 4.120 -0.681 0.000 0.295 109 V C 0.500 176.673 176.094 0.132 0.000 1.029 109 V CA -0.780 61.579 62.300 0.099 0.000 0.874 109 V CB 1.858 33.840 31.823 0.264 0.000 0.985 109 V HN 0.019 nan 8.190 nan 0.000 0.438 110 K N 3.910 124.318 120.400 0.013 0.000 2.202 110 K HA 0.527 4.438 4.320 -0.681 0.000 0.264 110 K C -0.507 176.210 176.600 0.195 0.000 1.010 110 K CA -0.188 56.164 56.287 0.110 0.000 0.940 110 K CB 1.893 34.382 32.500 -0.019 0.000 0.983 110 K HN 0.673 nan 8.250 nan 0.000 0.475 111 I N 2.057 122.767 120.570 0.234 0.000 2.533 111 I HA 0.291 4.053 4.170 -0.681 0.000 0.290 111 I C -1.707 174.530 176.117 0.201 0.000 1.056 111 I CA -1.042 60.368 61.300 0.183 0.000 1.057 111 I CB 1.107 39.160 38.000 0.088 0.000 1.240 111 I HN 0.277 nan 8.210 nan 0.000 0.423 112 L N 7.702 129.036 121.223 0.186 0.000 2.354 112 L HA 0.545 4.476 4.340 -0.681 0.000 0.264 112 L C -0.623 176.379 176.870 0.220 0.000 1.008 112 L CA -0.581 54.386 54.840 0.212 0.000 0.819 112 L CB 1.660 43.825 42.059 0.178 0.000 1.339 112 L HN 0.500 nan 8.230 nan 0.000 0.420 113 I N 0.743 121.493 120.570 0.299 0.000 2.342 113 I HA 0.472 4.233 4.170 -0.681 0.000 0.291 113 I C 0.134 176.426 176.117 0.291 0.000 1.010 113 I CA 0.512 61.976 61.300 0.275 0.000 1.308 113 I CB 1.234 39.423 38.000 0.316 0.000 1.400 113 I HN 0.555 nan 8.210 nan 0.000 0.488 114 S N 6.957 122.831 115.700 0.290 0.000 2.541 114 S HA 0.721 4.782 4.470 -0.681 0.000 0.283 114 S C -0.693 174.221 174.600 0.523 0.000 1.196 114 S CA -0.601 57.877 58.200 0.463 0.000 1.062 114 S CB 0.409 63.968 63.200 0.599 0.000 1.009 114 S HN 0.533 nan 8.310 nan 0.000 0.502 115 L N 3.657 125.181 121.223 0.503 0.000 2.356 115 L HA 0.823 4.754 4.340 -0.681 0.000 0.277 115 L C -0.012 177.026 176.870 0.280 0.000 0.996 115 L CA -0.326 54.709 54.840 0.325 0.000 0.822 115 L CB 1.671 43.872 42.059 0.236 0.000 1.256 115 L HN 0.763 nan 8.230 nan 0.000 0.413 116 A N 2.660 125.484 122.820 0.006 0.000 2.479 116 A HA 0.706 4.617 4.320 -0.681 0.000 0.296 116 A C -1.002 176.494 177.584 -0.146 0.000 1.121 116 A CA -0.877 51.078 52.037 -0.136 0.000 0.743 116 A CB 1.362 19.893 19.000 -0.781 0.000 1.323 116 A HN 0.693 nan 8.150 nan 0.000 0.415 117 K N 0.540 120.921 120.400 -0.031 0.000 2.485 117 K HA -0.004 3.907 4.320 -0.681 0.000 0.277 117 K C 0.309 176.831 176.600 -0.130 0.000 0.990 117 K CA 0.557 56.804 56.287 -0.066 0.000 0.994 117 K CB 0.341 32.823 32.500 -0.029 0.000 0.906 117 K HN 0.638 nan 8.250 nan 0.000 0.488 118 N N 1.142 119.766 118.700 -0.127 0.000 2.244 118 N HA -0.144 4.187 4.740 -0.681 0.000 0.183 118 N C -0.530 174.937 175.510 -0.071 0.000 1.016 118 N CA 1.227 54.221 53.050 -0.093 0.000 0.866 118 N CB 0.291 38.726 38.487 -0.087 0.000 0.980 118 N HN 0.795 nan 8.380 nan 0.000 0.430 119 S N -2.507 113.151 115.700 -0.070 0.000 2.611 119 S HA 0.466 4.527 4.470 -0.681 0.000 0.268 119 S C -3.087 171.473 174.600 -0.067 0.000 1.156 119 S CA -1.350 56.813 58.200 -0.061 0.000 0.817 119 S CB 1.133 64.306 63.200 -0.045 0.000 1.122 119 S HN -0.136 nan 8.310 nan 0.000 0.466 120 P HA 0.272 nan 4.420 nan 0.000 0.258 120 P C 1.126 178.392 177.300 -0.058 0.000 1.172 120 P CA 2.093 65.148 63.100 -0.075 0.000 0.762 120 P CB -0.142 31.522 31.700 -0.060 0.000 0.764 121 G N 3.057 111.816 108.800 -0.069 0.000 2.234 121 G HA2 -0.325 3.226 3.960 -0.681 0.000 0.260 121 G HA3 -0.325 3.226 3.960 -0.681 0.000 0.260 121 G C 1.118 176.013 174.900 -0.008 0.000 0.987 121 G CA 0.200 45.277 45.100 -0.039 0.000 0.625 121 G HN 0.530 nan 8.290 nan 0.000 0.532 122 E N -0.709 119.485 120.200 -0.011 0.000 2.150 122 E HA 0.063 4.004 4.350 -0.681 0.000 0.193 122 E C 1.970 178.604 176.600 0.057 0.000 0.985 122 E CA 0.718 57.117 56.400 -0.002 0.000 0.814 122 E CB -0.073 29.604 29.700 -0.039 0.000 0.752 122 E HN 0.662 nan 8.360 nan 0.000 0.466 123 F N 1.169 121.061 119.950 -0.098 0.000 2.206 123 F HA -0.163 3.954 4.527 -0.682 0.000 0.298 123 F C 2.361 178.175 175.800 0.024 0.000 1.090 123 F CA 0.833 58.799 58.000 -0.058 0.000 1.323 123 F CB 0.254 39.199 39.000 -0.091 0.000 1.028 123 F HN -0.043 nan 8.300 nan 0.000 0.492 124 T N -0.648 114.040 114.554 0.223 0.000 2.746 124 T HA -0.175 3.766 4.350 -0.681 0.000 0.267 124 T C 1.751 176.499 174.700 0.081 0.000 1.039 124 T CA 1.921 64.112 62.100 0.153 0.000 1.142 124 T CB -0.469 68.438 68.868 0.066 0.000 0.866 124 T HN 0.256 nan 8.240 nan 0.000 0.444 125 T N 1.996 116.584 114.554 0.057 0.000 2.746 125 T HA -0.028 3.914 4.350 -0.681 0.000 0.267 125 T C 2.396 177.104 174.700 0.014 0.000 1.039 125 T CA 1.147 63.260 62.100 0.022 0.000 1.142 125 T CB -0.540 68.333 68.868 0.008 0.000 0.866 125 T HN 0.425 nan 8.240 nan 0.000 0.444 126 A N 1.729 124.566 122.820 0.028 0.000 1.940 126 A HA -0.057 3.854 4.320 -0.681 0.000 0.219 126 A C 2.306 179.865 177.584 -0.042 0.000 1.176 126 A CA 1.673 53.702 52.037 -0.013 0.000 0.631 126 A CB -0.772 18.200 19.000 -0.046 0.000 0.814 126 A HN 0.750 nan 8.150 nan 0.000 0.446 127 I N -4.137 116.409 120.570 -0.040 0.000 2.852 127 I HA 0.008 3.769 4.170 -0.681 0.000 0.264 127 I C 1.555 177.633 176.117 -0.064 0.000 1.179 127 I CA 1.251 62.480 61.300 -0.118 0.000 1.480 127 I CB -0.359 37.501 38.000 -0.235 0.000 1.111 127 I HN 0.010 nan 8.210 nan 0.000 0.441 128 N N 1.337 120.012 118.700 -0.042 0.000 2.354 128 N HA -0.044 4.287 4.740 -0.681 0.000 0.179 128 N C -0.213 175.285 175.510 -0.021 0.000 1.021 128 N CA 0.812 53.842 53.050 -0.034 0.000 0.887 128 N CB -0.221 38.250 38.487 -0.025 0.000 0.974 128 N HN 0.415 nan 8.380 nan 0.000 0.437 129 D N 0.823 121.214 120.400 -0.016 0.000 2.339 129 D HA 0.147 4.378 4.640 -0.681 0.000 0.241 129 D C -1.418 174.878 176.300 -0.006 0.000 1.183 129 D CA -1.813 52.181 54.000 -0.010 0.000 0.859 129 D CB 1.428 42.223 40.800 -0.009 0.000 1.067 129 D HN 0.027 nan 8.370 nan 0.000 0.484 130 P HA -0.259 nan 4.420 nan 0.000 0.217 130 P C 1.292 178.598 177.300 0.010 0.000 1.162 130 P CA 1.985 65.088 63.100 0.005 0.000 0.901 130 P CB 0.217 31.919 31.700 0.003 0.000 0.793 131 K N -0.789 119.614 120.400 0.005 0.000 2.097 131 K HA -0.004 3.907 4.320 -0.681 0.000 0.205 131 K C 2.126 178.729 176.600 0.006 0.000 1.050 131 K CA 1.549 57.839 56.287 0.006 0.000 0.938 131 K CB -1.097 31.405 32.500 0.002 0.000 0.718 131 K HN -0.028 nan 8.250 nan 0.000 0.442 132 A N 2.167 124.987 122.820 -0.000 0.000 1.877 132 A HA -0.159 3.752 4.320 -0.681 0.000 0.216 132 A C 2.315 179.899 177.584 -0.001 0.000 1.186 132 A CA 1.612 53.644 52.037 -0.008 0.000 0.620 132 A CB -0.631 18.358 19.000 -0.019 0.000 0.822 132 A HN 0.432 nan 8.150 nan 0.000 0.443 133 R N 0.076 120.581 120.500 0.008 0.000 2.083 133 R HA -0.177 3.754 4.340 -0.681 0.000 0.237 133 R C 2.051 178.416 176.300 0.109 0.000 1.137 133 R CA 2.132 58.261 56.100 0.048 0.000 0.951 133 R CB -0.268 30.070 30.300 0.064 0.000 0.851 133 R HN 0.527 nan 8.270 nan 0.000 0.434 134 K N -0.341 120.099 120.400 0.066 0.000 2.097 134 K HA -0.172 3.739 4.320 -0.681 0.000 0.205 134 K C 2.050 178.678 176.600 0.046 0.000 1.050 134 K CA 1.454 57.775 56.287 0.056 0.000 0.938 134 K CB -0.064 32.453 32.500 0.029 0.000 0.718 134 K HN 0.148 nan 8.250 nan 0.000 0.442 135 E N 1.529 121.749 120.200 0.033 0.000 2.051 135 E HA -0.184 3.758 4.350 -0.681 0.000 0.192 135 E C 1.830 178.448 176.600 0.030 0.000 0.991 135 E CA 0.852 57.265 56.400 0.022 0.000 0.799 135 E CB -0.256 29.448 29.700 0.008 0.000 0.748 135 E HN 0.106 nan 8.360 nan 0.000 0.449 136 L N 0.540 121.786 121.223 0.038 0.000 2.043 136 L HA -0.130 3.801 4.340 -0.681 0.000 0.212 136 L C 2.195 179.134 176.870 0.116 0.000 1.075 136 L CA 1.725 56.595 54.840 0.051 0.000 0.752 136 L CB -0.535 41.535 42.059 0.018 0.000 0.891 136 L HN 0.312 nan 8.230 nan 0.000 0.432 137 I N -0.993 119.675 120.570 0.163 0.000 2.179 137 I HA -0.296 3.465 4.170 -0.681 0.000 0.242 137 I C 2.503 178.613 176.117 -0.011 0.000 1.088 137 I CA 1.002 62.349 61.300 0.078 0.000 1.357 137 I CB -0.444 37.585 38.000 0.048 0.000 1.051 137 I HN 0.375 nan 8.210 nan 0.000 0.409 138 Q N 0.480 120.286 119.800 0.010 0.000 2.050 138 Q HA -0.207 3.724 4.340 -0.681 0.000 0.202 138 Q C 2.218 178.226 176.000 0.014 0.000 0.980 138 Q CA 1.379 57.184 55.803 0.003 0.000 0.840 138 Q CB -0.468 28.276 28.738 0.011 0.000 0.898 138 Q HN 0.573 nan 8.270 nan 0.000 0.424 139 Q N 0.258 120.073 119.800 0.025 0.000 2.061 139 Q HA -0.130 3.801 4.340 -0.681 0.000 0.204 139 Q C 2.331 178.370 176.000 0.065 0.000 0.984 139 Q CA 1.115 56.947 55.803 0.049 0.000 0.846 139 Q CB -0.345 28.410 28.738 0.028 0.000 0.902 139 Q HN 0.439 nan 8.270 nan 0.000 0.421 140 I N 0.626 121.191 120.570 -0.009 0.000 2.142 140 I HA -0.278 3.483 4.170 -0.681 0.000 0.240 140 I C 2.240 178.315 176.117 -0.071 0.000 1.078 140 I CA 0.834 62.084 61.300 -0.083 0.000 1.343 140 I CB -0.375 37.462 38.000 -0.272 0.000 1.046 140 I HN 0.158 nan 8.210 nan 0.000 0.405 141 I N 1.132 121.627 120.570 -0.126 0.000 2.264 141 I HA -0.264 3.497 4.170 -0.681 0.000 0.248 141 I C 2.819 178.979 176.117 0.071 0.000 1.111 141 I CA 1.689 62.967 61.300 -0.036 0.000 1.382 141 I CB -1.664 36.314 38.000 -0.038 0.000 1.060 141 I HN 0.205 nan 8.210 nan 0.000 0.418 142 A N 0.476 123.342 122.820 0.077 0.000 1.873 142 A HA -0.239 3.672 4.320 -0.681 0.000 0.215 142 A C 2.333 180.003 177.584 0.142 0.000 1.186 142 A CA 1.226 53.315 52.037 0.087 0.000 0.616 142 A CB -1.110 17.933 19.000 0.072 0.000 0.823 142 A HN 0.354 nan 8.150 nan 0.000 0.442 143 F N 1.444 121.447 119.950 0.089 0.000 2.095 143 F HA -0.191 3.926 4.527 -0.683 0.000 0.298 143 F C 2.515 178.470 175.800 0.258 0.000 1.104 143 F CA 2.360 60.481 58.000 0.202 0.000 1.232 143 F CB -0.489 38.624 39.000 0.190 0.000 0.987 143 F HN 0.224 nan 8.300 nan 0.000 0.475 144 T N 0.615 115.426 114.554 0.429 0.000 2.674 144 T HA -0.205 3.737 4.350 -0.681 0.000 0.265 144 T C 1.953 176.770 174.700 0.194 0.000 1.039 144 T CA 1.771 64.090 62.100 0.366 0.000 1.150 144 T CB -0.271 68.853 68.868 0.426 0.000 0.864 144 T HN 0.231 nan 8.240 nan 0.000 0.427 145 K N 0.788 121.268 120.400 0.132 0.000 2.002 145 K HA -0.150 3.762 4.320 -0.681 0.000 0.209 145 K C 2.500 179.090 176.600 -0.017 0.000 1.048 145 K CA 1.527 57.850 56.287 0.061 0.000 0.930 145 K CB -0.244 32.280 32.500 0.040 0.000 0.714 145 K HN 0.487 nan 8.250 nan 0.000 0.438 146 E N 0.288 120.431 120.200 -0.096 0.000 2.070 146 E HA -0.227 3.714 4.350 -0.681 0.000 0.197 146 E C 1.152 177.521 176.600 -0.384 0.000 1.004 146 E CA 1.448 57.686 56.400 -0.270 0.000 0.805 146 E CB -0.077 29.384 29.700 -0.398 0.000 0.744 146 E HN 0.355 nan 8.360 nan 0.000 0.451 147 Y N 0.586 120.748 120.300 -0.230 0.000 2.462 147 Y HA 0.195 4.338 4.550 -0.677 0.000 0.293 147 Y C 0.032 175.885 175.900 -0.077 0.000 1.195 147 Y CA 0.373 58.340 58.100 -0.222 0.000 1.276 147 Y CB 0.120 38.320 38.460 -0.432 0.000 1.082 147 Y HN -0.039 nan 8.280 nan 0.000 0.514 148 K N 0.431 120.872 120.400 0.067 0.000 3.278 148 K HA -0.221 3.690 4.320 -0.681 0.000 0.270 148 K C -0.563 176.145 176.600 0.181 0.000 0.955 148 K CA 0.239 56.591 56.287 0.108 0.000 0.723 148 K CB -1.960 30.595 32.500 0.092 0.000 1.382 148 K HN 0.368 nan 8.250 nan 0.000 0.461 149 L N -0.190 121.150 121.223 0.195 0.000 2.448 149 L HA 0.201 4.133 4.340 -0.681 0.000 0.258 149 L C 1.440 178.452 176.870 0.236 0.000 1.104 149 L CA -0.661 54.315 54.840 0.227 0.000 0.800 149 L CB 0.534 42.747 42.059 0.257 0.000 1.241 149 L HN 0.112 nan 8.230 nan 0.000 0.472 150 D N 0.200 120.748 120.400 0.247 0.000 2.339 150 D HA 0.225 4.456 4.640 -0.681 0.000 0.217 150 D C 0.594 176.993 176.300 0.165 0.000 1.050 150 D CA 0.477 54.599 54.000 0.204 0.000 0.856 150 D CB 1.101 42.035 40.800 0.222 0.000 0.922 150 D HN 0.709 nan 8.370 nan 0.000 0.518 151 G N 0.663 109.578 108.800 0.192 0.000 2.343 151 G HA2 0.314 3.866 3.960 -0.681 0.000 0.289 151 G HA3 0.314 3.866 3.960 -0.681 0.000 0.289 151 G C -1.787 173.250 174.900 0.229 0.000 1.295 151 G CA -0.938 44.217 45.100 0.091 0.000 0.869 151 G HN 0.080 nan 8.290 nan 0.000 0.522 152 F N -0.747 119.324 119.950 0.202 0.000 2.599 152 F HA 0.836 4.953 4.527 -0.683 0.000 0.311 152 F C -1.079 174.869 175.800 0.246 0.000 1.076 152 F CA -1.332 56.801 58.000 0.222 0.000 0.937 152 F CB 2.368 41.498 39.000 0.216 0.000 1.282 152 F HN 0.584 nan 8.300 nan 0.000 0.460 153 D N 1.762 122.443 120.400 0.469 0.000 2.502 153 D HA 0.473 4.704 4.640 -0.681 0.000 0.249 153 D C -1.291 175.336 176.300 0.544 0.000 1.092 153 D CA -0.366 53.888 54.000 0.423 0.000 0.839 153 D CB 1.441 42.432 40.800 0.317 0.000 1.264 153 D HN 0.533 nan 8.370 nan 0.000 0.511 154 I N 3.512 124.427 120.570 0.576 0.000 2.304 154 I HA 0.210 3.971 4.170 -0.681 0.000 0.291 154 I C -0.151 176.314 176.117 0.579 0.000 1.018 154 I CA -0.461 61.229 61.300 0.649 0.000 1.260 154 I CB 1.014 39.466 38.000 0.754 0.000 1.390 154 I HN 0.493 nan 8.210 nan 0.000 0.475 155 D N 6.684 127.427 120.400 0.571 0.000 2.551 155 D HA 0.057 4.289 4.640 -0.681 0.000 0.294 155 D C -0.723 175.813 176.300 0.393 0.000 1.201 155 D CA -0.445 53.821 54.000 0.443 0.000 0.941 155 D CB 0.003 41.032 40.800 0.381 0.000 0.995 155 D HN 0.324 nan 8.370 nan 0.000 0.502 156 Y N 1.656 122.106 120.300 0.251 0.000 2.404 156 Y HA 0.304 4.445 4.550 -0.681 0.000 0.344 156 Y C -0.012 175.922 175.900 0.057 0.000 0.995 156 Y CA 0.049 58.136 58.100 -0.022 0.000 1.201 156 Y CB 0.743 39.061 38.460 -0.236 0.000 1.151 156 Y HN 0.184 nan 8.280 nan 0.000 0.517 157 E N 5.820 125.760 120.200 -0.434 0.000 3.898 157 E HA 0.115 4.056 4.350 -0.681 0.000 0.219 157 E C -1.080 174.877 176.600 -1.072 0.000 1.207 157 E CA -0.246 55.795 56.400 -0.598 0.000 1.240 157 E CB 0.518 30.026 29.700 -0.320 0.000 1.239 157 E HN 0.616 nan 8.360 nan 0.000 0.422 158 E N 0.973 120.552 120.200 -1.035 0.000 2.121 158 E HA 0.114 4.056 4.350 -0.681 0.000 0.255 158 E C -0.224 176.265 176.600 -0.186 0.000 0.906 158 E CA -0.395 55.605 56.400 -0.665 0.000 0.745 158 E CB 0.621 29.921 29.700 -0.667 0.000 1.155 158 E HN 0.389 nan 8.360 nan 0.000 0.424 159 Y N 0.033 120.420 120.300 0.145 0.000 2.544 159 Y HA 0.007 4.148 4.550 -0.682 0.000 0.286 159 Y C 0.985 177.019 175.900 0.224 0.000 1.141 159 Y CA -0.506 57.742 58.100 0.248 0.000 1.299 159 Y CB -0.071 38.518 38.460 0.214 0.000 1.030 159 Y HN 0.373 nan 8.280 nan 0.000 0.543 160 D N 1.085 121.627 120.400 0.237 0.000 2.425 160 D HA 0.006 4.237 4.640 -0.681 0.000 0.247 160 D C 0.029 176.432 176.300 0.172 0.000 1.147 160 D CA 0.338 54.441 54.000 0.171 0.000 0.879 160 D CB 0.130 40.984 40.800 0.089 0.000 1.179 160 D HN 0.068 nan 8.370 nan 0.000 0.456 161 N N 3.675 122.471 118.700 0.161 0.000 2.705 161 N HA -0.238 4.093 4.740 -0.681 0.000 0.255 161 N C 0.640 176.245 175.510 0.157 0.000 1.008 161 N CA 0.386 53.515 53.050 0.131 0.000 0.742 161 N CB -0.944 37.586 38.487 0.071 0.000 0.906 161 N HN 0.655 nan 8.380 nan 0.000 0.541 162 W N 1.264 122.594 121.300 0.050 0.000 2.315 162 W HA -0.223 4.028 4.660 -0.682 0.000 0.323 162 W C 1.251 177.779 176.519 0.014 0.000 1.233 162 W CA 2.067 59.431 57.345 0.032 0.000 1.267 162 W CB -0.166 29.275 29.460 -0.032 0.000 1.160 162 W HN 0.216 nan 8.180 nan 0.000 0.474 163 D N 0.134 120.613 120.400 0.132 0.000 2.144 163 D HA -0.214 4.017 4.640 -0.681 0.000 0.199 163 D C 2.012 178.302 176.300 -0.016 0.000 0.984 163 D CA 1.761 55.776 54.000 0.026 0.000 0.834 163 D CB -0.523 40.321 40.800 0.074 0.000 0.955 163 D HN 0.270 nan 8.370 nan 0.000 0.465 164 K N 0.506 120.905 120.400 -0.002 0.000 2.097 164 K HA -0.096 3.815 4.320 -0.681 0.000 0.206 164 K C 1.373 177.939 176.600 -0.056 0.000 1.049 164 K CA 1.001 57.281 56.287 -0.012 0.000 0.933 164 K CB 0.186 32.690 32.500 0.006 0.000 0.717 164 K HN -0.009 nan 8.250 nan 0.000 0.442 165 N N -0.092 118.542 118.700 -0.110 0.000 2.422 165 N HA -0.073 4.259 4.740 -0.681 0.000 0.181 165 N C 1.347 176.671 175.510 -0.311 0.000 1.080 165 N CA 0.315 53.259 53.050 -0.176 0.000 0.893 165 N CB -0.078 38.318 38.487 -0.151 0.000 0.973 165 N HN 0.132 nan 8.380 nan 0.000 0.456 166 F N 2.942 122.577 119.950 -0.526 0.000 2.126 166 F HA -0.048 4.070 4.527 -0.682 0.000 0.299 166 F C -0.783 174.848 175.800 -0.282 0.000 1.096 166 F CA 1.003 58.647 58.000 -0.593 0.000 1.255 166 F CB -1.028 37.604 39.000 -0.613 0.000 0.997 166 F HN 0.019 nan 8.300 nan 0.000 0.479 167 P HA -0.166 nan 4.420 nan 0.000 0.216 167 P C 1.905 179.076 177.300 -0.215 0.000 1.153 167 P CA 2.350 65.353 63.100 -0.161 0.000 0.858 167 P CB -0.080 31.594 31.700 -0.043 0.000 0.789 168 S N -0.829 114.746 115.700 -0.208 0.000 2.383 168 S HA -0.119 3.942 4.470 -0.681 0.000 0.227 168 S C 1.757 176.240 174.600 -0.195 0.000 1.026 168 S CA 0.810 58.913 58.200 -0.162 0.000 0.981 168 S CB -1.064 62.052 63.200 -0.140 0.000 0.818 168 S HN 0.056 nan 8.310 nan 0.000 0.472 169 L N 1.447 122.435 121.223 -0.391 0.000 2.046 169 L HA 0.021 3.953 4.340 -0.681 0.000 0.208 169 L C 2.034 178.844 176.870 -0.101 0.000 1.077 169 L CA 1.379 55.988 54.840 -0.384 0.000 0.747 169 L CB -0.639 40.922 42.059 -0.830 0.000 0.896 169 L HN 0.255 nan 8.230 nan 0.000 0.432 170 L N -1.334 119.680 121.223 -0.348 0.000 2.046 170 L HA -0.139 3.792 4.340 -0.681 0.000 0.208 170 L C 2.369 179.201 176.870 -0.063 0.000 1.077 170 L CA 1.684 56.469 54.840 -0.091 0.000 0.747 170 L CB -0.598 41.346 42.059 -0.191 0.000 0.896 170 L HN 0.102 nan 8.230 nan 0.000 0.432 171 V N -0.514 119.355 119.914 -0.075 0.000 2.407 171 V HA -0.305 3.406 4.120 -0.681 0.000 0.248 171 V C 2.311 178.380 176.094 -0.041 0.000 1.055 171 V CA 1.994 64.260 62.300 -0.057 0.000 1.049 171 V CB -0.932 30.874 31.823 -0.028 0.000 0.662 171 V HN 0.559 nan 8.190 nan 0.000 0.455 172 F N 1.757 121.633 119.950 -0.124 0.000 2.102 172 F HA -0.103 4.014 4.527 -0.682 0.000 0.298 172 F C 2.259 177.992 175.800 -0.112 0.000 1.105 172 F CA 1.337 59.289 58.000 -0.081 0.000 1.239 172 F CB -0.736 38.243 39.000 -0.034 0.000 0.991 172 F HN 0.069 nan 8.300 nan 0.000 0.474 173 A N 0.883 123.501 122.820 -0.337 0.000 1.902 173 A HA -0.209 3.703 4.320 -0.681 0.000 0.217 173 A C 2.474 179.559 177.584 -0.832 0.000 1.181 173 A CA 1.790 53.473 52.037 -0.590 0.000 0.623 173 A CB -0.935 17.774 19.000 -0.485 0.000 0.818 173 A HN 0.493 nan 8.150 nan 0.000 0.443 174 R N -0.628 119.333 120.500 -0.898 0.000 2.081 174 R HA -0.101 3.830 4.340 -0.681 0.000 0.235 174 R C 2.274 178.273 176.300 -0.501 0.000 1.131 174 R CA 1.593 57.028 56.100 -1.108 0.000 0.960 174 R CB -0.718 29.170 30.300 -0.687 0.000 0.856 174 R HN 0.451 nan 8.270 nan 0.000 0.436 175 G N 1.158 109.753 108.800 -0.341 0.000 2.422 175 G HA2 -0.241 3.310 3.960 -0.681 0.000 0.218 175 G HA3 -0.241 3.310 3.960 -0.681 0.000 0.218 175 G C 1.488 176.251 174.900 -0.229 0.000 1.146 175 G CA 0.486 45.462 45.100 -0.206 0.000 0.769 175 G HN 0.252 nan 8.290 nan 0.000 0.547 176 L N -1.042 119.961 121.223 -0.367 0.000 2.046 176 L HA -0.072 3.859 4.340 -0.681 0.000 0.208 176 L C 2.577 179.365 176.870 -0.137 0.000 1.077 176 L CA 1.436 56.086 54.840 -0.317 0.000 0.747 176 L CB -0.330 41.437 42.059 -0.487 0.000 0.896 176 L HN 0.366 nan 8.230 nan 0.000 0.432 177 Y N 0.537 120.655 120.300 -0.304 0.000 2.114 177 Y HA -0.270 3.871 4.550 -0.682 0.000 0.284 177 Y C 2.339 178.173 175.900 -0.111 0.000 1.143 177 Y CA 1.673 59.653 58.100 -0.199 0.000 1.135 177 Y CB -0.283 38.015 38.460 -0.270 0.000 0.980 177 Y HN 0.023 nan 8.280 nan 0.000 0.499 178 L N -0.328 120.818 121.223 -0.129 0.000 2.131 178 L HA -0.203 3.729 4.340 -0.681 0.000 0.210 178 L C 2.602 179.376 176.870 -0.159 0.000 1.092 178 L CA 1.174 55.930 54.840 -0.141 0.000 0.759 178 L CB -0.802 41.233 42.059 -0.040 0.000 0.903 178 L HN 0.364 nan 8.230 nan 0.000 0.435 179 A N 0.231 122.971 122.820 -0.135 0.000 2.030 179 A HA -0.031 3.881 4.320 -0.681 0.000 0.215 179 A C 1.164 178.701 177.584 -0.079 0.000 1.164 179 A CA 0.047 52.026 52.037 -0.095 0.000 0.697 179 A CB -0.207 18.744 19.000 -0.081 0.000 0.827 179 A HN 0.401 nan 8.150 nan 0.000 0.457 180 K N 0.893 121.247 120.400 -0.076 0.000 2.276 180 K HA 0.219 4.130 4.320 -0.681 0.000 0.259 180 K C -0.188 176.387 176.600 -0.043 0.000 1.001 180 K CA -0.332 55.966 56.287 0.019 0.000 0.927 180 K CB 0.618 33.224 32.500 0.177 0.000 0.969 180 K HN 0.228 nan 8.250 nan 0.000 0.490 181 E N 1.097 121.308 120.200 0.019 0.000 2.373 181 E HA -0.034 3.908 4.350 -0.681 0.000 0.263 181 E C 0.889 177.468 176.600 -0.035 0.000 1.073 181 E CA -0.356 56.039 56.400 -0.009 0.000 0.894 181 E CB 1.161 30.876 29.700 0.026 0.000 1.008 181 E HN 0.691 nan 8.360 nan 0.000 0.420 182 K N 2.961 123.332 120.400 -0.047 0.000 2.032 182 K HA -0.259 3.653 4.320 -0.681 0.000 0.218 182 K C 0.348 176.932 176.600 -0.028 0.000 1.054 182 K CA 1.696 57.953 56.287 -0.050 0.000 0.941 182 K CB -0.202 32.279 32.500 -0.032 0.000 0.720 182 K HN 0.444 nan 8.250 nan 0.000 0.449 188 C N 0.251 119.573 119.300 0.035 0.000 3.170 188 C HA 0.992 5.043 4.460 -0.681 0.000 0.319 188 C C -0.176 174.854 174.990 0.067 0.000 1.260 188 C CA -0.415 58.619 59.018 0.028 0.000 1.374 188 C CB 0.705 28.224 27.740 -0.367 0.000 1.739 188 C HN 1.677 nan 8.230 nan 0.000 0.479 189 A N 1.901 124.852 122.820 0.219 0.000 2.260 189 A HA 0.840 4.752 4.320 -0.681 0.000 0.314 189 A C -0.028 177.645 177.584 0.148 0.000 1.257 189 A CA -0.035 52.132 52.037 0.215 0.000 0.871 189 A CB 0.414 19.635 19.000 0.368 0.000 1.166 189 A HN 2.361 nan 8.150 nan 0.000 0.522 190 V N 0.639 120.541 119.914 -0.020 0.000 3.102 190 V HA 0.644 4.355 4.120 -0.681 0.000 0.312 190 V C -0.415 175.670 176.094 -0.015 0.000 1.135 190 V CA -1.296 60.968 62.300 -0.060 0.000 1.022 190 V CB 1.927 33.425 31.823 -0.540 0.000 1.056 190 V HN 0.768 nan 8.190 nan 0.000 0.436 191 N N 0.533 119.278 118.700 0.075 0.000 2.478 191 N HA 0.659 4.990 4.740 -0.681 0.000 0.275 191 N C -0.666 174.901 175.510 0.095 0.000 1.221 191 N CA -0.353 52.697 53.050 -0.001 0.000 0.979 191 N CB 1.857 40.098 38.487 -0.410 0.000 1.202 191 N HN 0.893 nan 8.380 nan 0.000 0.564 192 S N -0.323 115.358 115.700 -0.031 0.000 2.541 192 S HA 0.444 4.506 4.470 -0.681 0.000 0.280 192 S C 0.338 174.598 174.600 -0.568 0.000 1.112 192 S CA -0.628 57.489 58.200 -0.140 0.000 0.925 192 S CB 2.883 66.151 63.200 0.113 0.000 1.067 192 S HN 0.698 nan 8.310 nan 0.000 0.479 193 R N 0.423 120.033 120.500 -1.484 0.000 2.299 193 R HA -0.202 3.729 4.340 -0.681 0.000 0.153 193 R C 1.347 177.344 176.300 -0.504 0.000 0.885 193 R CA 2.455 57.876 56.100 -1.132 0.000 1.883 193 R CB -1.311 28.643 30.300 -0.577 0.000 0.864 193 R HN 0.862 nan 8.270 nan 0.000 0.666 194 W N 1.833 122.859 121.300 -0.457 0.000 2.905 194 W HA 0.406 4.656 4.660 -0.683 0.000 0.251 194 W C 0.036 176.314 176.519 -0.400 0.000 1.305 194 W CA 0.217 57.347 57.345 -0.358 0.000 1.465 194 W CB 0.049 29.321 29.460 -0.313 0.000 1.122 194 W HN 0.018 nan 8.180 nan 0.000 0.659 195 L N 2.223 122.885 121.223 -0.936 0.000 2.408 195 L HA 0.301 4.232 4.340 -0.681 0.000 0.268 195 L C -0.673 175.810 176.870 -0.645 0.000 0.986 195 L CA -0.845 53.331 54.840 -1.107 0.000 0.820 195 L CB 2.017 42.915 42.059 -1.935 0.000 1.303 195 L HN -0.288 nan 8.230 nan 0.000 0.411 196 N N 1.038 119.460 118.700 -0.463 0.000 2.426 196 N HA 0.237 4.568 4.740 -0.681 0.000 0.275 196 N C -0.435 174.798 175.510 -0.463 0.000 1.019 196 N CA 0.012 52.907 53.050 -0.258 0.000 0.941 196 N CB 0.734 39.111 38.487 -0.182 0.000 1.123 196 N HN 0.393 nan 8.380 nan 0.000 0.486 197 Y N 2.436 122.452 120.300 -0.474 0.000 2.467 197 Y HA 0.339 4.480 4.550 -0.682 0.000 0.250 197 Y C 1.564 177.240 175.900 -0.373 0.000 1.155 197 Y CA 0.344 58.056 58.100 -0.647 0.000 1.249 197 Y CB 0.298 38.601 38.460 -0.261 0.000 1.146 197 Y HN 0.836 nan 8.280 nan 0.000 0.524 198 G N 0.700 109.391 108.800 -0.182 0.000 2.698 198 G HA2 -0.319 3.233 3.960 -0.681 0.000 0.233 198 G HA3 -0.319 3.233 3.960 -0.681 0.000 0.233 198 G C 0.667 175.603 174.900 0.061 0.000 1.352 198 G CA 0.216 45.311 45.100 -0.009 0.000 0.879 198 G HN 0.389 nan 8.290 nan 0.000 0.567 199 T N -3.281 111.335 114.554 0.103 0.000 3.085 199 T HA 0.450 4.391 4.350 -0.681 0.000 0.264 199 T C 1.175 175.965 174.700 0.151 0.000 1.019 199 T CA 1.116 63.268 62.100 0.088 0.000 0.910 199 T CB 0.620 69.499 68.868 0.019 0.000 1.059 199 T HN 0.467 nan 8.240 nan 0.000 0.542 200 E N 0.042 120.393 120.200 0.251 0.000 2.389 200 E HA 0.084 4.025 4.350 -0.681 0.000 0.199 200 E C 1.479 178.257 176.600 0.296 0.000 0.978 200 E CA -0.128 56.396 56.400 0.208 0.000 0.912 200 E CB -0.177 29.658 29.700 0.226 0.000 0.907 200 E HN 0.593 nan 8.360 nan 0.000 0.494 201 W N 3.174 124.689 121.300 0.358 0.000 2.333 201 W HA -0.231 4.019 4.660 -0.683 0.000 0.316 201 W C 1.742 178.555 176.519 0.489 0.000 1.215 201 W CA 2.003 59.680 57.345 0.554 0.000 1.278 201 W CB 0.021 29.949 29.460 0.779 0.000 1.154 201 W HN 0.080 nan 8.180 nan 0.000 0.486 202 E N 1.158 121.689 120.200 0.552 0.000 2.095 202 E HA -0.394 3.547 4.350 -0.681 0.000 0.212 202 E C 2.082 178.711 176.600 0.049 0.000 1.044 202 E CA 3.148 59.757 56.400 0.347 0.000 0.857 202 E CB -1.053 28.819 29.700 0.286 0.000 0.764 202 E HN 0.694 nan 8.360 nan 0.000 0.462 203 Q N -0.954 118.721 119.800 -0.208 0.000 2.268 203 Q HA -0.207 3.724 4.340 -0.681 0.000 0.210 203 Q C 1.646 177.214 176.000 -0.720 0.000 0.988 203 Q CA 1.990 57.501 55.803 -0.487 0.000 0.883 203 Q CB -0.725 27.611 28.738 -0.670 0.000 0.911 203 Q HN 0.423 nan 8.270 nan 0.000 0.430 204 Y N -0.545 119.435 120.300 -0.534 0.000 2.490 204 Y HA 0.273 4.414 4.550 -0.682 0.000 0.281 204 Y C -0.116 175.194 175.900 -0.982 0.000 1.174 204 Y CA -0.387 57.133 58.100 -0.967 0.000 1.295 204 Y CB 0.263 38.064 38.460 -1.098 0.000 1.062 204 Y HN -0.004 nan 8.280 nan 0.000 0.522 205 F N -0.265 119.563 119.950 -0.204 0.000 2.508 205 F HA 0.314 4.432 4.527 -0.681 0.000 0.325 205 F C 0.958 176.646 175.800 -0.186 0.000 1.090 205 F CA -1.272 56.634 58.000 -0.156 0.000 0.945 205 F CB 1.285 40.191 39.000 -0.157 0.000 1.156 205 F HN -0.132 nan 8.300 nan 0.000 0.463 206 D N 1.008 121.376 120.400 -0.053 0.000 2.162 206 D HA -0.101 4.131 4.640 -0.681 0.000 0.203 206 D C -0.473 175.453 176.300 -0.622 0.000 0.967 206 D CA 1.747 55.535 54.000 -0.354 0.000 0.840 206 D CB 0.207 40.773 40.800 -0.390 0.000 0.972 206 D HN 0.291 nan 8.370 nan 0.000 0.482 207 Y N -0.524 119.800 120.300 0.039 0.000 2.470 207 Y HA 0.440 4.583 4.550 -0.679 0.000 0.341 207 Y C -0.280 175.580 175.900 -0.065 0.000 1.021 207 Y CA -0.766 57.318 58.100 -0.027 0.000 1.025 207 Y CB 1.842 40.250 38.460 -0.086 0.000 1.266 207 Y HN -0.288 nan 8.280 nan 0.000 0.448 208 I N 4.036 124.610 120.570 0.006 0.000 2.390 208 I HA 0.316 4.077 4.170 -0.681 0.000 0.283 208 I C -0.971 174.997 176.117 -0.248 0.000 1.016 208 I CA -0.720 60.427 61.300 -0.256 0.000 1.151 208 I CB 0.904 38.625 38.000 -0.465 0.000 1.293 208 I HN 0.535 nan 8.210 nan 0.000 0.458 209 N N 7.119 125.713 118.700 -0.177 0.000 2.426 209 N HA 0.407 4.739 4.740 -0.681 0.000 0.257 209 N C -0.370 175.053 175.510 -0.144 0.000 1.002 209 N CA -0.527 52.469 53.050 -0.090 0.000 0.942 209 N CB 1.623 40.146 38.487 0.060 0.000 1.112 209 N HN 0.295 nan 8.380 nan 0.000 0.499 213 Y N -1.114 119.299 120.300 0.188 0.000 2.818 213 Y HA 0.576 4.723 4.550 -0.673 0.000 0.341 213 Y C -0.035 176.066 175.900 0.336 0.000 1.283 213 Y CA -0.952 57.288 58.100 0.233 0.000 1.075 213 Y CB 0.102 38.765 38.460 0.339 0.000 1.370 213 Y HN 0.138 nan 8.280 nan 0.000 0.448 214 D N -0.961 119.937 120.400 0.829 0.000 3.076 214 D HA -0.174 4.057 4.640 -0.681 0.000 0.218 214 D C -0.435 175.866 176.300 0.001 0.000 1.156 214 D CA 0.816 55.058 54.000 0.403 0.000 0.921 214 D CB -0.665 40.410 40.800 0.458 0.000 1.113 214 D HN 0.638 nan 8.370 nan 0.000 0.418 215 R N 0.259 120.780 120.500 0.036 0.000 2.401 215 R HA 0.345 4.276 4.340 -0.681 0.000 0.299 215 R C 1.557 177.741 176.300 -0.193 0.000 1.064 215 R CA 0.898 56.920 56.100 -0.130 0.000 1.000 215 R CB 0.479 30.714 30.300 -0.108 0.000 0.973 215 R HN 0.229 nan 8.270 nan 0.000 0.438 216 G N 2.235 110.877 108.800 -0.262 0.000 2.233 216 G HA2 -0.378 3.173 3.960 -0.681 0.000 0.270 216 G HA3 -0.378 3.173 3.960 -0.681 0.000 0.270 216 G C 0.749 175.470 174.900 -0.299 0.000 1.011 216 G CA 0.581 45.532 45.100 -0.249 0.000 0.762 216 G HN 0.731 nan 8.290 nan 0.000 0.511 217 A N -0.893 121.593 122.820 -0.557 0.000 2.178 217 A HA 0.572 4.484 4.320 -0.681 0.000 0.211 217 A C 1.081 178.255 177.584 -0.682 0.000 1.157 217 A CA 0.865 52.451 52.037 -0.751 0.000 0.780 217 A CB -0.050 18.052 19.000 -1.497 0.000 0.828 217 A HN 0.562 nan 8.150 nan 0.000 0.476 218 F N 1.298 121.187 119.950 -0.103 0.000 2.974 218 F HA 0.274 4.390 4.527 -0.684 0.000 0.292 218 F C 1.141 176.952 175.800 0.019 0.000 1.209 218 F CA -0.030 57.943 58.000 -0.046 0.000 1.366 218 F CB -0.473 38.492 39.000 -0.059 0.000 1.033 218 F HN 0.147 nan 8.300 nan 0.000 0.516 219 T N -4.353 110.310 114.554 0.182 0.000 2.831 219 T HA 0.241 4.183 4.350 -0.681 0.000 0.287 219 T C 0.709 175.566 174.700 0.261 0.000 1.070 219 T CA -0.658 61.528 62.100 0.143 0.000 1.010 219 T CB 1.879 70.760 68.868 0.022 0.000 1.264 219 T HN 0.144 nan 8.240 nan 0.000 0.532 220 D N -0.784 119.712 120.400 0.160 0.000 2.349 220 D HA 0.021 4.253 4.640 -0.681 0.000 0.224 220 D C 0.396 176.696 176.300 -0.001 0.000 1.029 220 D CA -0.041 54.081 54.000 0.203 0.000 0.879 220 D CB 0.183 41.052 40.800 0.115 0.000 0.906 220 D HN 0.570 nan 8.370 nan 0.000 0.528 221 K N 1.397 121.675 120.400 -0.202 0.000 2.213 221 K HA 0.348 4.259 4.320 -0.681 0.000 0.270 221 K C -2.833 173.105 176.600 -1.103 0.000 1.002 221 K CA -2.070 53.925 56.287 -0.486 0.000 0.868 221 K CB 1.669 33.982 32.500 -0.312 0.000 1.093 221 K HN -0.244 nan 8.250 nan 0.000 0.454 222 P HA -0.047 nan 4.420 nan 0.000 0.267 222 P C -1.156 175.394 177.300 -1.250 0.000 1.205 222 P CA -0.283 61.735 63.100 -1.803 0.000 0.765 222 P CB 0.821 32.117 31.700 -0.674 0.000 0.828 223 V N 0.818 119.966 119.914 -1.277 0.000 3.178 223 V HA 0.564 4.275 4.120 -0.681 0.000 0.302 223 V C -1.115 174.626 176.094 -0.589 0.000 1.262 223 V CA -1.251 60.535 62.300 -0.856 0.000 1.030 223 V CB 2.199 33.731 31.823 -0.485 0.000 1.074 223 V HN 0.212 nan 8.190 nan 0.000 0.438 224 Q N 2.626 122.171 119.800 -0.425 0.000 2.307 224 Q HA 0.328 4.260 4.340 -0.681 0.000 0.259 224 Q C 0.896 176.924 176.000 0.047 0.000 0.998 224 Q CA 0.538 56.323 55.803 -0.030 0.000 0.923 224 Q CB 0.569 29.306 28.738 -0.001 0.000 1.196 224 Q HN 1.053 nan 8.270 nan 0.000 0.416 225 H N 2.659 121.792 119.070 0.105 0.000 2.529 225 H HA 0.221 4.368 4.556 -0.682 0.000 0.277 225 H C -0.649 174.744 175.328 0.108 0.000 0.999 225 H CA 0.780 56.882 56.048 0.090 0.000 1.256 225 H CB 0.501 30.399 29.762 0.227 0.000 1.402 225 H HN 0.447 nan 8.280 nan 0.000 0.566 226 A N 1.949 124.521 122.820 -0.413 0.000 3.216 226 A HA 0.364 4.275 4.320 -0.681 0.000 0.321 226 A C 0.168 177.675 177.584 -0.128 0.000 1.042 226 A CA -0.208 51.661 52.037 -0.279 0.000 0.838 226 A CB 0.022 18.768 19.000 -0.422 0.000 1.136 226 A HN 0.481 nan 8.150 nan 0.000 0.483 227 S N -0.009 115.655 115.700 -0.059 0.000 2.593 227 S HA 0.270 4.331 4.470 -0.681 0.000 0.269 227 S C 0.891 175.508 174.600 0.028 0.000 1.334 227 S CA 0.011 58.205 58.200 -0.011 0.000 1.015 227 S CB 0.381 63.575 63.200 -0.011 0.000 0.912 227 S HN 0.733 nan 8.310 nan 0.000 0.541 228 Y N 1.308 121.566 120.300 -0.070 0.000 2.242 228 Y HA -0.128 4.012 4.550 -0.682 0.000 0.291 228 Y C 2.087 177.968 175.900 -0.031 0.000 1.137 228 Y CA 2.257 60.316 58.100 -0.068 0.000 1.181 228 Y CB -0.505 37.901 38.460 -0.090 0.000 0.989 228 Y HN 0.929 nan 8.280 nan 0.000 0.527 229 D N -0.053 120.351 120.400 0.007 0.000 2.104 229 D HA -0.217 4.015 4.640 -0.681 0.000 0.194 229 D C 1.656 177.875 176.300 -0.135 0.000 0.994 229 D CA 2.007 55.959 54.000 -0.079 0.000 0.830 229 D CB -0.262 40.532 40.800 -0.008 0.000 0.959 229 D HN 0.362 nan 8.370 nan 0.000 0.452 230 D N -1.032 119.321 120.400 -0.077 0.000 2.219 230 D HA -0.129 4.103 4.640 -0.681 0.000 0.205 230 D C 1.710 177.967 176.300 -0.072 0.000 0.970 230 D CA 0.298 54.256 54.000 -0.071 0.000 0.851 230 D CB -0.276 40.496 40.800 -0.047 0.000 0.943 230 D HN 0.300 nan 8.370 nan 0.000 0.488 231 F N 1.384 121.179 119.950 -0.259 0.000 2.084 231 F HA -0.181 3.938 4.527 -0.681 0.000 0.296 231 F C 2.203 177.776 175.800 -0.378 0.000 1.111 231 F CA 0.977 58.808 58.000 -0.283 0.000 1.224 231 F CB -0.333 38.483 39.000 -0.307 0.000 0.991 231 F HN -0.250 nan 8.300 nan 0.000 0.471 232 V N 0.866 120.497 119.914 -0.472 0.000 2.343 232 V HA -0.321 3.390 4.120 -0.681 0.000 0.247 232 V C 2.326 178.210 176.094 -0.351 0.000 1.051 232 V CA 2.304 64.194 62.300 -0.683 0.000 1.036 232 V CB -0.698 30.579 31.823 -0.910 0.000 0.654 232 V HN 0.296 nan 8.190 nan 0.000 0.451 233 K N -0.436 119.825 120.400 -0.232 0.000 2.148 233 K HA -0.154 3.757 4.320 -0.681 0.000 0.204 233 K C 1.877 178.441 176.600 -0.061 0.000 1.050 233 K CA 1.471 57.694 56.287 -0.107 0.000 0.942 233 K CB -0.250 32.199 32.500 -0.085 0.000 0.724 233 K HN 0.426 nan 8.250 nan 0.000 0.446 234 D N 1.099 121.429 120.400 -0.117 0.000 2.117 234 D HA -0.122 4.109 4.640 -0.681 0.000 0.197 234 D C 1.877 178.200 176.300 0.039 0.000 0.987 234 D CA 0.972 54.952 54.000 -0.034 0.000 0.829 234 D CB -0.131 40.604 40.800 -0.108 0.000 0.961 234 D HN 0.088 nan 8.370 nan 0.000 0.460 235 L N 0.553 121.654 121.223 -0.203 0.000 2.017 235 L HA -0.158 3.774 4.340 -0.681 0.000 0.208 235 L C 2.464 179.379 176.870 0.074 0.000 1.073 235 L CA 1.165 55.858 54.840 -0.246 0.000 0.745 235 L CB -0.405 41.240 42.059 -0.690 0.000 0.894 235 L HN 0.000 nan 8.230 nan 0.000 0.432 236 K N -0.366 120.093 120.400 0.098 0.000 2.063 236 K HA -0.286 3.626 4.320 -0.681 0.000 0.208 236 K C 2.330 179.007 176.600 0.129 0.000 1.048 236 K CA 1.795 58.179 56.287 0.162 0.000 0.928 236 K CB -0.343 32.227 32.500 0.117 0.000 0.713 236 K HN 0.177 nan 8.250 nan 0.000 0.442 237 Y N -0.226 120.067 120.300 -0.012 0.000 2.128 237 Y HA -0.250 3.892 4.550 -0.681 0.000 0.284 237 Y C 1.632 177.436 175.900 -0.160 0.000 1.154 237 Y CA 2.082 60.115 58.100 -0.112 0.000 1.149 237 Y CB -0.529 37.824 38.460 -0.178 0.000 0.976 237 Y HN 0.167 nan 8.280 nan 0.000 0.505 238 W N 0.362 121.627 121.300 -0.059 0.000 2.436 238 W HA -0.118 4.135 4.660 -0.679 0.000 0.284 238 W C 2.461 178.936 176.519 -0.073 0.000 1.225 238 W CA 1.557 58.827 57.345 -0.125 0.000 1.271 238 W CB -0.460 28.988 29.460 -0.021 0.000 1.114 238 W HN 0.204 nan 8.180 nan 0.000 0.559 239 N N 0.279 119.105 118.700 0.210 0.000 2.220 239 N HA -0.130 4.201 4.740 -0.681 0.000 0.182 239 N C 1.437 176.970 175.510 0.039 0.000 1.023 239 N CA 1.808 54.958 53.050 0.166 0.000 0.856 239 N CB -0.187 38.443 38.487 0.239 0.000 0.997 239 N HN 0.119 nan 8.380 nan 0.000 0.429 240 E N -0.994 119.202 120.200 -0.005 0.000 2.086 240 E HA -0.024 3.917 4.350 -0.681 0.000 0.190 240 E C 1.669 178.188 176.600 -0.136 0.000 0.975 240 E CA 0.628 56.999 56.400 -0.049 0.000 0.813 240 E CB 0.121 29.811 29.700 -0.016 0.000 0.768 240 E HN 0.352 nan 8.360 nan 0.000 0.457 241 Q N -0.331 119.295 119.800 -0.289 0.000 2.226 241 Q HA 0.030 3.962 4.340 -0.681 0.000 0.199 241 Q C 2.123 177.862 176.000 -0.435 0.000 0.945 241 Q CA 0.756 56.320 55.803 -0.397 0.000 0.861 241 Q CB -0.137 28.234 28.738 -0.612 0.000 0.953 241 Q HN 0.293 nan 8.270 nan 0.000 0.490 242 C N 0.539 119.496 119.300 -0.571 0.000 2.626 242 C HA 0.215 4.266 4.460 -0.681 0.000 0.266 242 C C 0.748 175.682 174.990 -0.094 0.000 1.317 242 C CA -0.309 58.469 59.018 -0.400 0.000 1.716 242 C CB -0.804 26.529 27.740 -0.679 0.000 1.819 242 C HN 0.542 nan 8.230 nan 0.000 0.578 243 R N -0.376 120.075 120.500 -0.082 0.000 3.525 243 R HA -0.202 3.729 4.340 -0.681 0.000 0.276 243 R C 0.118 176.451 176.300 0.056 0.000 1.116 243 R CA 0.429 56.523 56.100 -0.009 0.000 0.745 243 R CB -1.848 28.441 30.300 -0.019 0.000 1.185 243 R HN 0.612 nan 8.270 nan 0.000 0.454 244 A N 0.835 123.733 122.820 0.129 0.000 2.301 244 A HA 0.454 4.365 4.320 -0.681 0.000 0.298 244 A C 0.585 178.240 177.584 0.119 0.000 1.185 244 A CA -0.029 52.111 52.037 0.171 0.000 0.830 244 A CB 1.300 20.492 19.000 0.320 0.000 1.112 244 A HN 0.256 nan 8.150 nan 0.000 0.508 245 S N 1.302 117.043 115.700 0.069 0.000 2.558 245 S HA 0.039 4.101 4.470 -0.681 0.000 0.288 245 S C 1.241 175.879 174.600 0.063 0.000 1.318 245 S CA -0.009 58.214 58.200 0.037 0.000 1.056 245 S CB 0.265 63.470 63.200 0.007 0.000 0.853 245 S HN 0.668 nan 8.310 nan 0.000 0.505 246 K N 2.190 122.595 120.400 0.009 0.000 2.152 246 K HA -0.095 3.817 4.320 -0.681 0.000 0.206 246 K C 2.161 178.791 176.600 0.050 0.000 1.048 246 K CA 1.542 57.813 56.287 -0.026 0.000 0.933 246 K CB -0.282 32.005 32.500 -0.356 0.000 0.721 246 K HN 0.827 nan 8.250 nan 0.000 0.447 247 S N 1.247 116.960 115.700 0.023 0.000 2.584 247 S HA -0.134 3.927 4.470 -0.681 0.000 0.240 247 S C 1.383 176.044 174.600 0.101 0.000 0.975 247 S CA 1.215 59.447 58.200 0.054 0.000 0.949 247 S CB -0.275 62.937 63.200 0.020 0.000 0.761 247 S HN 0.441 nan 8.310 nan 0.000 0.536 248 K N -0.025 120.439 120.400 0.107 0.000 2.477 248 K HA 0.403 4.315 4.320 -0.681 0.000 0.208 248 K C -0.107 176.590 176.600 0.161 0.000 1.117 248 K CA -0.392 55.960 56.287 0.109 0.000 1.039 248 K CB 0.181 32.674 32.500 -0.011 0.000 0.937 248 K HN 0.317 nan 8.250 nan 0.000 0.570 249 I N 2.746 123.427 120.570 0.185 0.000 2.352 249 I HA 0.157 3.918 4.170 -0.681 0.000 0.290 249 I C -0.678 175.508 176.117 0.115 0.000 1.036 249 I CA -1.017 60.363 61.300 0.134 0.000 1.336 249 I CB 1.649 39.807 38.000 0.263 0.000 1.407 249 I HN -0.131 nan 8.210 nan 0.000 0.497 250 V N 5.809 125.722 119.914 -0.002 0.000 2.409 250 V HA 0.418 4.129 4.120 -0.681 0.000 0.291 250 V C 0.645 176.705 176.094 -0.057 0.000 1.020 250 V CA -0.667 61.631 62.300 -0.004 0.000 0.848 250 V CB 1.551 33.365 31.823 -0.015 0.000 0.990 250 V HN 0.885 nan 8.190 nan 0.000 0.430 251 G N 3.316 112.106 108.800 -0.017 0.000 2.358 251 G HA2 0.491 4.042 3.960 -0.681 0.000 0.273 251 G HA3 0.491 4.042 3.960 -0.681 0.000 0.273 251 G C 0.435 175.522 174.900 0.311 0.000 1.215 251 G CA 0.060 45.178 45.100 0.029 0.000 0.910 251 G HN 0.978 nan 8.290 nan 0.000 0.467 252 G N 0.914 109.879 108.800 0.276 0.000 2.432 252 G HA2 0.504 4.055 3.960 -0.681 0.000 0.257 252 G HA3 0.504 4.055 3.960 -0.681 0.000 0.257 252 G C -0.263 174.957 174.900 0.534 0.000 1.238 252 G CA -0.455 44.882 45.100 0.395 0.000 0.838 252 G HN 0.640 nan 8.290 nan 0.000 0.547 253 L N 3.417 124.920 121.223 0.468 0.000 2.381 253 L HA 0.503 4.435 4.340 -0.681 0.000 0.268 253 L C -2.280 174.732 176.870 0.238 0.000 0.997 253 L CA -2.105 52.921 54.840 0.310 0.000 0.818 253 L CB 3.252 45.410 42.059 0.165 0.000 1.310 253 L HN 0.366 nan 8.230 nan 0.000 0.416 254 P HA 0.270 nan 4.420 nan 0.000 0.303 254 P C -0.708 176.776 177.300 0.306 0.000 1.350 254 P CA -0.460 62.676 63.100 0.061 0.000 0.880 254 P CB 1.349 32.906 31.700 -0.238 0.000 1.018 255 F N 3.355 123.372 119.950 0.112 0.000 2.819 255 F HA 0.248 4.356 4.527 -0.697 0.000 0.294 255 F C 0.299 176.233 175.800 0.223 0.000 1.166 255 F CA -0.658 57.385 58.000 0.071 0.000 1.374 255 F CB -0.766 38.249 39.000 0.025 0.000 0.956 255 F HN 0.266 nan 8.300 nan 0.000 0.509 256 Y N -2.739 117.721 120.300 0.268 0.000 2.670 256 Y HA 0.856 4.995 4.550 -0.685 0.000 0.334 256 Y C -0.247 175.749 175.900 0.160 0.000 1.185 256 Y CA -1.872 56.319 58.100 0.151 0.000 1.053 256 Y CB 1.009 39.498 38.460 0.048 0.000 1.298 256 Y HN -0.087 nan 8.280 nan 0.000 0.459 257 G N -0.263 108.494 108.800 -0.072 0.000 2.947 257 G HA2 0.589 4.141 3.960 -0.681 0.000 0.293 257 G HA3 0.589 4.141 3.960 -0.681 0.000 0.293 257 G C -2.470 172.149 174.900 -0.468 0.000 1.243 257 G CA -1.071 43.942 45.100 -0.145 0.000 0.802 257 G HN 0.597 nan 8.290 nan 0.000 0.560 258 Y N -0.798 119.544 120.300 0.070 0.000 2.524 258 Y HA 0.723 4.870 4.550 -0.672 0.000 0.347 258 Y C 0.169 176.000 175.900 -0.115 0.000 1.005 258 Y CA -0.773 57.224 58.100 -0.171 0.000 1.025 258 Y CB 2.744 40.941 38.460 -0.437 0.000 1.275 258 Y HN 0.544 nan 8.280 nan 0.000 0.460 259 S N 1.807 117.399 115.700 -0.179 0.000 2.557 259 S HA 0.384 4.446 4.470 -0.681 0.000 0.291 259 S C -0.874 173.630 174.600 -0.160 0.000 1.116 259 S CA -0.578 57.626 58.200 0.005 0.000 0.992 259 S CB 0.752 63.963 63.200 0.019 0.000 1.028 259 S HN 0.819 nan 8.310 nan 0.000 0.484 260 W N 2.559 123.948 121.300 0.147 0.000 3.102 260 W HA 0.260 4.515 4.660 -0.675 0.000 0.401 260 W C 0.082 176.644 176.519 0.071 0.000 1.070 260 W CA -0.427 56.981 57.345 0.105 0.000 1.921 260 W CB 0.336 29.860 29.460 0.107 0.000 1.118 260 W HN 0.564 nan 8.180 nan 0.000 0.647 261 E N 1.154 121.473 120.200 0.198 0.000 2.257 261 E HA 0.022 3.963 4.350 -0.681 0.000 0.278 261 E C 0.798 177.433 176.600 0.058 0.000 1.049 261 E CA 0.381 56.851 56.400 0.116 0.000 0.876 261 E CB 1.354 31.096 29.700 0.070 0.000 1.035 261 E HN 0.129 nan 8.360 nan 0.000 0.419 262 E N 1.141 121.377 120.200 0.059 0.000 2.085 262 E HA -0.190 3.752 4.350 -0.681 0.000 0.194 262 E C 1.731 178.332 176.600 0.000 0.000 0.994 262 E CA 1.613 58.032 56.400 0.032 0.000 0.801 262 E CB -0.251 29.470 29.700 0.036 0.000 0.743 262 E HN 0.503 nan 8.360 nan 0.000 0.453 263 S N -0.094 115.603 115.700 -0.004 0.000 2.547 263 S HA -0.043 4.018 4.470 -0.681 0.000 0.235 263 S C 1.430 175.985 174.600 -0.076 0.000 0.980 263 S CA 0.605 58.788 58.200 -0.027 0.000 0.941 263 S CB -0.157 63.034 63.200 -0.015 0.000 0.763 263 S HN 0.204 nan 8.310 nan 0.000 0.532 264 L N 0.368 121.538 121.223 -0.089 0.000 2.857 264 L HA 0.303 4.234 4.340 -0.681 0.000 0.249 264 L C 2.104 178.892 176.870 -0.137 0.000 1.172 264 L CA -0.170 54.566 54.840 -0.173 0.000 0.980 264 L CB -0.065 41.888 42.059 -0.177 0.000 1.299 264 L HN 0.197 nan 8.230 nan 0.000 0.535 265 Q N 0.834 120.584 119.800 -0.084 0.000 2.297 265 Q HA -0.103 3.828 4.340 -0.681 0.000 0.208 265 Q C 1.862 177.819 176.000 -0.073 0.000 0.981 265 Q CA 1.433 57.197 55.803 -0.065 0.000 0.876 265 Q CB 0.074 28.790 28.738 -0.037 0.000 0.921 265 Q HN 0.568 nan 8.270 nan 0.000 0.446 266 G N -1.063 107.684 108.800 -0.089 0.000 3.141 266 G HA2 0.247 3.798 3.960 -0.681 0.000 0.218 266 G HA3 0.247 3.798 3.960 -0.681 0.000 0.218 266 G C 0.838 175.683 174.900 -0.090 0.000 1.170 266 G CA 0.540 45.594 45.100 -0.077 0.000 0.769 266 G HN 0.290 nan 8.290 nan 0.000 0.546 267 A N -0.330 122.411 122.820 -0.133 0.000 2.628 267 A HA 0.582 4.494 4.320 -0.681 0.000 0.267 267 A C 0.355 177.895 177.584 -0.073 0.000 1.159 267 A CA 0.432 52.399 52.037 -0.117 0.000 0.972 267 A CB 0.313 19.109 19.000 -0.339 0.000 1.211 267 A HN 0.703 nan 8.150 nan 0.000 0.576 268 V N -1.307 118.561 119.914 -0.077 0.000 2.960 268 V HA 0.723 4.434 4.120 -0.681 0.000 0.315 268 V C -0.424 175.646 176.094 -0.040 0.000 1.087 268 V CA -0.605 61.660 62.300 -0.058 0.000 0.982 268 V CB 1.629 33.401 31.823 -0.085 0.000 1.039 268 V HN 0.326 nan 8.190 nan 0.000 0.437 269 D N 1.278 121.668 120.400 -0.017 0.000 2.469 269 D HA 0.115 4.346 4.640 -0.681 0.000 0.278 269 D C 0.994 177.297 176.300 0.005 0.000 1.231 269 D CA 0.274 54.271 54.000 -0.004 0.000 1.075 269 D CB 0.078 40.891 40.800 0.022 0.000 1.121 269 D HN 0.716 nan 8.370 nan 0.000 0.571 270 D N -1.117 119.291 120.400 0.014 0.000 2.311 270 D HA -0.164 4.067 4.640 -0.681 0.000 0.212 270 D C 1.184 177.511 176.300 0.046 0.000 0.972 270 D CA 0.493 54.504 54.000 0.018 0.000 0.887 270 D CB -0.116 40.690 40.800 0.010 0.000 0.915 270 D HN 0.156 nan 8.370 nan 0.000 0.497 271 V N -0.071 119.900 119.914 0.095 0.000 3.085 271 V HA 0.202 3.913 4.120 -0.681 0.000 0.345 271 V C 0.341 176.562 176.094 0.211 0.000 1.397 271 V CA -0.334 62.083 62.300 0.194 0.000 1.165 271 V CB -0.880 31.131 31.823 0.315 0.000 1.153 271 V HN 0.129 nan 8.190 nan 0.000 0.495 272 R N -0.510 120.026 120.500 0.061 0.000 3.936 272 R HA -0.141 3.790 4.340 -0.681 0.000 0.366 272 R C 0.891 177.188 176.300 -0.004 0.000 1.158 272 R CA 0.651 56.717 56.100 -0.058 0.000 0.969 272 R CB -1.997 28.100 30.300 -0.339 0.000 1.504 272 R HN 0.625 nan 8.270 nan 0.000 0.538 273 G N 1.093 109.902 108.800 0.015 0.000 2.432 273 G HA2 0.496 4.047 3.960 -0.681 0.000 0.257 273 G HA3 0.496 4.047 3.960 -0.681 0.000 0.257 273 G C -0.317 174.523 174.900 -0.100 0.000 1.238 273 G CA -0.290 44.689 45.100 -0.201 0.000 0.838 273 G HN 0.197 nan 8.290 nan 0.000 0.547 274 I N 1.190 121.703 120.570 -0.095 0.000 2.571 274 I HA 0.426 4.187 4.170 -0.681 0.000 0.289 274 I C -0.020 176.139 176.117 0.070 0.000 1.115 274 I CA -1.094 60.203 61.300 -0.004 0.000 1.045 274 I CB 1.660 39.639 38.000 -0.035 0.000 1.238 274 I HN 0.516 nan 8.210 nan 0.000 0.424 275 R N 4.624 125.195 120.500 0.119 0.000 2.694 275 R HA 0.053 3.985 4.340 -0.681 0.000 0.268 275 R C 0.352 176.718 176.300 0.111 0.000 1.061 275 R CA -0.140 56.065 56.100 0.175 0.000 1.133 275 R CB 0.450 30.859 30.300 0.181 0.000 1.020 275 R HN 0.664 nan 8.270 nan 0.000 0.475 276 Y N 1.979 122.288 120.300 0.016 0.000 2.193 276 Y HA -0.304 3.831 4.550 -0.691 0.000 0.285 276 Y C 2.301 178.119 175.900 -0.136 0.000 1.166 276 Y CA 2.211 60.249 58.100 -0.103 0.000 1.181 276 Y CB -0.258 38.133 38.460 -0.116 0.000 0.976 276 Y HN 0.733 nan 8.280 nan 0.000 0.520 277 S N -0.925 114.710 115.700 -0.107 0.000 2.368 277 S HA -0.147 3.914 4.470 -0.681 0.000 0.225 277 S C 2.360 176.791 174.600 -0.282 0.000 1.030 277 S CA 1.135 59.172 58.200 -0.272 0.000 0.999 277 S CB -1.506 61.545 63.200 -0.247 0.000 0.844 277 S HN 0.538 nan 8.310 nan 0.000 0.459 278 G N 1.503 110.223 108.800 -0.132 0.000 2.422 278 G HA2 0.032 3.583 3.960 -0.681 0.000 0.218 278 G HA3 0.032 3.583 3.960 -0.681 0.000 0.218 278 G C 1.389 176.242 174.900 -0.080 0.000 1.140 278 G CA 0.746 45.818 45.100 -0.047 0.000 0.775 278 G HN 0.559 nan 8.290 nan 0.000 0.545 279 I N 0.301 120.740 120.570 -0.218 0.000 2.202 279 I HA -0.108 3.653 4.170 -0.681 0.000 0.242 279 I C 2.675 178.591 176.117 -0.334 0.000 1.091 279 I CA 0.714 61.825 61.300 -0.316 0.000 1.368 279 I CB -0.213 37.435 38.000 -0.586 0.000 1.058 279 I HN 0.113 nan 8.210 nan 0.000 0.410 280 L N 0.668 121.611 121.223 -0.467 0.000 2.046 280 L HA -0.240 3.692 4.340 -0.681 0.000 0.208 280 L C 2.655 179.361 176.870 -0.273 0.000 1.077 280 L CA 1.446 56.050 54.840 -0.393 0.000 0.747 280 L CB -0.663 41.101 42.059 -0.492 0.000 0.896 280 L HN 0.277 nan 8.230 nan 0.000 0.432 281 K N -0.572 119.651 120.400 -0.294 0.000 2.002 281 K HA -0.204 3.707 4.320 -0.681 0.000 0.209 281 K C 2.158 178.566 176.600 -0.320 0.000 1.048 281 K CA 1.461 57.556 56.287 -0.321 0.000 0.930 281 K CB -0.051 32.202 32.500 -0.411 0.000 0.714 281 K HN 0.378 nan 8.250 nan 0.000 0.438 282 H N -0.367 118.627 119.070 -0.127 0.000 2.482 282 H HA 0.068 4.215 4.556 -0.683 0.000 0.286 282 H C 1.719 176.995 175.328 -0.087 0.000 1.017 282 H CA 0.909 56.902 56.048 -0.092 0.000 1.322 282 H CB 0.431 30.144 29.762 -0.081 0.000 1.426 282 H HN 0.210 nan 8.280 nan 0.000 0.546 283 L N -0.556 120.660 121.223 -0.011 0.000 2.664 283 L HA 0.278 4.210 4.340 -0.681 0.000 0.233 283 L C 0.689 177.528 176.870 -0.051 0.000 1.113 283 L CA 0.223 55.045 54.840 -0.029 0.000 0.896 283 L CB 0.668 42.697 42.059 -0.049 0.000 1.163 283 L HN 0.243 nan 8.230 nan 0.000 0.497 284 G N 0.563 109.312 108.800 -0.085 0.000 2.699 284 G HA2 -0.240 3.311 3.960 -0.681 0.000 0.686 284 G HA3 -0.240 3.311 3.960 -0.681 0.000 0.686 284 G C 0.011 174.854 174.900 -0.095 0.000 1.301 284 G CA -0.359 44.693 45.100 -0.080 0.000 0.816 284 G HN 0.099 nan 8.290 nan 0.000 0.595 285 N N 0.091 118.743 118.700 -0.080 0.000 2.453 285 N HA -0.047 4.285 4.740 -0.681 0.000 0.183 285 N C 1.899 177.388 175.510 -0.035 0.000 1.041 285 N CA 1.356 54.362 53.050 -0.072 0.000 0.900 285 N CB -0.036 38.419 38.487 -0.053 0.000 0.961 285 N HN 0.760 nan 8.380 nan 0.000 0.443 286 E N 0.529 120.717 120.200 -0.020 0.000 2.268 286 E HA -0.024 3.918 4.350 -0.681 0.000 0.195 286 E C 1.576 178.196 176.600 0.034 0.000 0.995 286 E CA 0.506 56.908 56.400 0.005 0.000 0.836 286 E CB 0.012 29.714 29.700 0.003 0.000 0.763 286 E HN 0.350 nan 8.360 nan 0.000 0.491 287 A N 1.149 123.986 122.820 0.028 0.000 2.121 287 A HA -0.025 3.886 4.320 -0.681 0.000 0.218 287 A C 2.295 180.004 177.584 0.208 0.000 1.154 287 A CA 1.186 53.291 52.037 0.114 0.000 0.679 287 A CB -0.292 18.701 19.000 -0.011 0.000 0.795 287 A HN 0.277 nan 8.150 nan 0.000 0.458 288 A N -0.209 122.681 122.820 0.116 0.000 2.019 288 A HA -0.097 3.814 4.320 -0.681 0.000 0.219 288 A C 1.064 178.756 177.584 0.181 0.000 1.164 288 A CA 1.485 53.650 52.037 0.214 0.000 0.644 288 A CB -0.169 18.910 19.000 0.132 0.000 0.805 288 A HN 0.423 nan 8.150 nan 0.000 0.449 289 D N -0.218 120.246 120.400 0.106 0.000 2.643 289 D HA 0.257 4.488 4.640 -0.681 0.000 0.244 289 D C -0.200 176.114 176.300 0.023 0.000 1.257 289 D CA 0.255 54.284 54.000 0.049 0.000 0.831 289 D CB 0.340 41.153 40.800 0.021 0.000 1.043 289 D HN 0.454 nan 8.370 nan 0.000 0.488 290 K N -0.377 120.048 120.400 0.043 0.000 2.522 290 K HA 0.284 4.196 4.320 -0.681 0.000 0.275 290 K C -0.329 176.120 176.600 -0.252 0.000 1.006 290 K CA -0.722 55.533 56.287 -0.054 0.000 0.890 290 K CB 1.911 34.404 32.500 -0.013 0.000 1.475 290 K HN -0.352 nan 8.250 nan 0.000 0.441 291 D N 0.380 120.551 120.400 -0.382 0.000 2.407 291 D HA 0.046 4.277 4.640 -0.681 0.000 0.208 291 D C -0.649 175.156 176.300 -0.826 0.000 1.083 291 D CA 0.491 54.089 54.000 -0.670 0.000 0.844 291 D CB 0.292 40.915 40.800 -0.295 0.000 0.967 291 D HN 0.535 nan 8.370 nan 0.000 0.506 292 N N 0.223 118.622 118.700 -0.501 0.000 2.815 292 N HA 0.225 4.557 4.740 -0.681 0.000 0.253 292 N C -1.460 173.951 175.510 -0.165 0.000 1.202 292 N CA -0.454 52.361 53.050 -0.391 0.000 0.925 292 N CB 1.420 39.456 38.487 -0.750 0.000 1.622 292 N HN -0.188 nan 8.380 nan 0.000 0.497 293 I N 1.125 121.647 120.570 -0.079 0.000 2.534 293 I HA 0.437 4.199 4.170 -0.681 0.000 0.286 293 I C 1.014 177.101 176.117 -0.051 0.000 1.094 293 I CA -0.141 61.142 61.300 -0.027 0.000 1.055 293 I CB 1.340 39.371 38.000 0.052 0.000 1.225 293 I HN 1.010 nan 8.210 nan 0.000 0.435 294 G N 6.360 115.127 108.800 -0.055 0.000 2.591 294 G HA2 -0.317 3.234 3.960 -0.681 0.000 0.298 294 G HA3 -0.317 3.234 3.960 -0.681 0.000 0.298 294 G C 0.364 175.259 174.900 -0.007 0.000 1.195 294 G CA 0.250 45.344 45.100 -0.009 0.000 0.989 294 G HN 0.660 nan 8.290 nan 0.000 0.551 295 K N 1.090 121.554 120.400 0.107 0.000 2.577 295 K HA 0.370 4.281 4.320 -0.681 0.000 0.210 295 K C -0.168 176.690 176.600 0.430 0.000 1.048 295 K CA 0.320 56.780 56.287 0.288 0.000 1.188 295 K CB 0.561 33.252 32.500 0.318 0.000 0.910 295 K HN 0.325 nan 8.250 nan 0.000 0.483 296 T N 0.779 115.444 114.554 0.185 0.000 2.786 296 T HA 0.351 4.292 4.350 -0.681 0.000 0.283 296 T C -1.034 173.794 174.700 0.213 0.000 0.992 296 T CA -0.460 61.817 62.100 0.295 0.000 0.954 296 T CB 0.458 69.434 68.868 0.181 0.000 0.934 296 T HN 0.036 nan 8.240 nan 0.000 0.440 297 Y N 3.313 123.925 120.300 0.519 0.000 2.364 297 Y HA 0.626 4.767 4.550 -0.682 0.000 0.340 297 Y C -0.130 176.076 175.900 0.510 0.000 0.975 297 Y CA -0.894 57.454 58.100 0.413 0.000 1.089 297 Y CB 1.325 40.002 38.460 0.361 0.000 1.192 297 Y HN 0.771 nan 8.280 nan 0.000 0.454 298 Y N -1.124 119.364 120.300 0.313 0.000 2.958 298 Y HA 0.454 4.600 4.550 -0.674 0.000 0.315 298 Y C -1.745 174.229 175.900 0.122 0.000 1.541 298 Y CA -2.096 56.146 58.100 0.238 0.000 1.087 298 Y CB 1.050 39.613 38.460 0.172 0.000 1.593 298 Y HN 0.418 nan 8.280 nan 0.000 0.446 299 N N 0.388 119.166 118.700 0.130 0.000 2.476 299 N HA 0.531 4.862 4.740 -0.681 0.000 0.257 299 N C -0.445 175.092 175.510 0.044 0.000 0.970 299 N CA -0.495 52.535 53.050 -0.032 0.000 0.938 299 N CB 1.720 40.187 38.487 -0.034 0.000 1.144 299 N HN 0.972 nan 8.380 nan 0.000 0.500 300 G N 0.817 109.580 108.800 -0.060 0.000 2.543 300 G HA2 0.127 3.678 3.960 -0.681 0.000 0.290 300 G HA3 0.127 3.678 3.960 -0.681 0.000 0.290 300 G C 0.899 175.765 174.900 -0.058 0.000 1.310 300 G CA -0.274 44.870 45.100 0.073 0.000 1.025 300 G HN 0.527 nan 8.290 nan 0.000 0.502 301 R N -0.016 120.456 120.500 -0.046 0.000 2.083 301 R HA -0.104 3.828 4.340 -0.681 0.000 0.237 301 R C -0.231 176.017 176.300 -0.087 0.000 1.137 301 R CA 1.845 57.886 56.100 -0.098 0.000 0.951 301 R CB -0.993 29.267 30.300 -0.066 0.000 0.851 301 R HN 0.339 nan 8.270 nan 0.000 0.434 302 P HA -0.111 nan 4.420 nan 0.000 0.215 302 P C 1.112 178.352 177.300 -0.100 0.000 1.153 302 P CA 1.514 64.567 63.100 -0.079 0.000 0.853 302 P CB -0.010 31.645 31.700 -0.074 0.000 0.788 303 T N -0.672 113.818 114.554 -0.106 0.000 2.857 303 T HA -0.053 3.888 4.350 -0.681 0.000 0.266 303 T C 1.690 176.328 174.700 -0.104 0.000 1.048 303 T CA 0.766 62.799 62.100 -0.111 0.000 1.139 303 T CB -0.603 68.201 68.868 -0.106 0.000 0.874 303 T HN -0.049 nan 8.240 nan 0.000 0.455 304 I N 1.738 122.243 120.570 -0.108 0.000 2.226 304 I HA -0.119 3.642 4.170 -0.681 0.000 0.245 304 I C 2.849 178.917 176.117 -0.082 0.000 1.100 304 I CA 1.101 62.339 61.300 -0.102 0.000 1.374 304 I CB -1.478 36.456 38.000 -0.110 0.000 1.057 304 I HN 0.178 nan 8.210 nan 0.000 0.413 305 A N 1.130 123.905 122.820 -0.075 0.000 1.873 305 A HA -0.198 3.713 4.320 -0.681 0.000 0.215 305 A C 2.066 179.643 177.584 -0.011 0.000 1.186 305 A CA 1.669 53.677 52.037 -0.048 0.000 0.616 305 A CB -0.671 18.296 19.000 -0.055 0.000 0.823 305 A HN 0.404 nan 8.150 nan 0.000 0.442 306 N N 0.222 118.902 118.700 -0.034 0.000 2.149 306 N HA -0.145 4.187 4.740 -0.681 0.000 0.188 306 N C 1.593 177.231 175.510 0.214 0.000 1.019 306 N CA 1.570 54.620 53.050 0.000 0.000 0.857 306 N CB -0.331 38.016 38.487 -0.234 0.000 0.997 306 N HN 0.581 nan 8.380 nan 0.000 0.426 307 K N 0.149 120.604 120.400 0.091 0.000 2.057 307 K HA 0.023 3.934 4.320 -0.681 0.000 0.206 307 K C 2.216 178.905 176.600 0.148 0.000 1.050 307 K CA 0.915 57.160 56.287 -0.071 0.000 0.935 307 K CB -0.135 31.892 32.500 -0.787 0.000 0.715 307 K HN 0.183 nan 8.250 nan 0.000 0.439 308 C N 1.285 120.638 119.300 0.088 0.000 2.425 308 C HA -0.061 3.990 4.460 -0.681 0.000 0.277 308 C C 2.411 177.508 174.990 0.178 0.000 1.280 308 C CA 0.668 59.766 59.018 0.132 0.000 1.744 308 C CB -0.501 27.270 27.740 0.051 0.000 1.989 308 C HN 0.441 nan 8.230 nan 0.000 0.491 309 K N -0.094 120.408 120.400 0.171 0.000 2.057 309 K HA -0.156 3.755 4.320 -0.681 0.000 0.207 309 K C 1.792 178.534 176.600 0.235 0.000 1.049 309 K CA 1.472 57.858 56.287 0.165 0.000 0.931 309 K CB -0.369 32.211 32.500 0.133 0.000 0.714 309 K HN 0.518 nan 8.250 nan 0.000 0.440 310 F N 1.693 121.788 119.950 0.241 0.000 2.134 310 F HA -0.203 3.915 4.527 -0.682 0.000 0.299 310 F C 1.855 177.833 175.800 0.297 0.000 1.097 310 F CA 1.061 59.234 58.000 0.288 0.000 1.264 310 F CB 0.022 39.244 39.000 0.370 0.000 1.001 310 F HN -0.094 nan 8.300 nan 0.000 0.479 311 I N 0.639 121.469 120.570 0.434 0.000 2.127 311 I HA -0.308 3.453 4.170 -0.681 0.000 0.241 311 I C 2.224 178.460 176.117 0.197 0.000 1.075 311 I CA 1.634 63.157 61.300 0.372 0.000 1.334 311 I CB -1.290 36.918 38.000 0.345 0.000 1.040 311 I HN 0.179 nan 8.210 nan 0.000 0.405 312 K N 0.496 120.976 120.400 0.133 0.000 2.002 312 K HA -0.167 3.744 4.320 -0.681 0.000 0.209 312 K C 1.953 178.552 176.600 -0.001 0.000 1.048 312 K CA 1.169 57.494 56.287 0.063 0.000 0.930 312 K CB -0.150 32.385 32.500 0.058 0.000 0.714 312 K HN 0.185 nan 8.250 nan 0.000 0.438 313 E N 0.742 120.923 120.200 -0.030 0.000 2.265 313 E HA -0.137 3.805 4.350 -0.681 0.000 0.196 313 E C 0.510 177.006 176.600 -0.172 0.000 0.996 313 E CA 1.105 57.454 56.400 -0.085 0.000 0.832 313 E CB -0.203 29.454 29.700 -0.072 0.000 0.756 313 E HN 0.349 nan 8.360 nan 0.000 0.491 314 N N 0.851 119.399 118.700 -0.255 0.000 2.275 314 N HA 0.018 4.349 4.740 -0.681 0.000 0.236 314 N C -0.869 174.434 175.510 -0.345 0.000 1.154 314 N CA -0.064 52.791 53.050 -0.325 0.000 0.866 314 N CB 0.764 38.938 38.487 -0.522 0.000 1.093 314 N HN -0.137 nan 8.380 nan 0.000 0.515 315 D N -0.020 120.261 120.400 -0.198 0.000 2.772 315 D HA -0.237 3.994 4.640 -0.681 0.000 0.233 315 D C -0.696 175.474 176.300 -0.217 0.000 1.143 315 D CA 0.974 54.871 54.000 -0.172 0.000 0.700 315 D CB -1.360 39.337 40.800 -0.173 0.000 1.076 315 D HN 0.354 nan 8.370 nan 0.000 0.430 316 Y N -0.087 120.213 120.300 0.000 0.000 2.298 316 Y HA 0.432 4.574 4.550 -0.680 0.000 0.329 316 Y C 1.798 177.731 175.900 0.055 0.000 1.293 316 Y CA 0.114 58.235 58.100 0.034 0.000 1.388 316 Y CB 0.537 39.027 38.460 0.050 0.000 1.309 316 Y HN -0.028 nan 8.280 nan 0.000 0.544 317 A N 1.029 124.008 122.820 0.265 0.000 1.933 317 A HA 0.282 4.193 4.320 -0.681 0.000 0.218 317 A C 1.230 178.900 177.584 0.143 0.000 1.175 317 A CA 1.999 54.157 52.037 0.202 0.000 0.628 317 A CB -0.923 18.237 19.000 0.266 0.000 0.814 317 A HN 1.100 nan 8.150 nan 0.000 0.444 318 G N -2.900 105.984 108.800 0.141 0.000 2.398 318 G HA2 0.455 4.007 3.960 -0.681 0.000 0.251 318 G HA3 0.455 4.007 3.960 -0.681 0.000 0.251 318 G C -0.526 174.436 174.900 0.103 0.000 1.277 318 G CA 0.235 45.392 45.100 0.096 0.000 0.927 318 G HN 1.417 nan 8.290 nan 0.000 0.477 322 W N 7.859 129.094 121.300 -0.109 0.000 2.463 322 W HA 0.602 4.868 4.660 -0.656 0.000 0.316 322 W C -1.645 174.826 176.519 -0.080 0.000 1.004 322 W CA -0.327 56.966 57.345 -0.087 0.000 1.309 322 W CB 1.882 31.257 29.460 -0.141 0.000 1.288 322 W HN 0.702 nan 8.180 nan 0.000 0.423 323 Q N 2.917 122.306 119.800 -0.685 0.000 2.416 323 Q HA 0.386 4.318 4.340 -0.681 0.000 0.281 323 Q C 0.413 176.107 176.000 -0.510 0.000 1.067 323 Q CA -0.881 54.396 55.803 -0.876 0.000 0.809 323 Q CB 2.415 30.199 28.738 -1.590 0.000 1.418 323 Q HN 0.397 nan 8.270 nan 0.000 0.411 324 L N -0.160 120.754 121.223 -0.515 0.000 2.051 324 L HA -0.179 3.752 4.340 -0.681 0.000 0.214 324 L C 1.392 178.146 176.870 -0.193 0.000 1.076 324 L CA 1.440 56.057 54.840 -0.371 0.000 0.758 324 L CB -0.507 41.231 42.059 -0.534 0.000 0.890 324 L HN 0.670 nan 8.230 nan 0.000 0.433 325 F N 0.156 120.015 119.950 -0.152 0.000 2.451 325 F HA -0.146 4.028 4.527 -0.588 0.000 0.299 325 F C 2.478 178.247 175.800 -0.052 0.000 1.101 325 F CA 0.731 58.647 58.000 -0.140 0.000 1.436 325 F CB -0.769 38.103 39.000 -0.214 0.000 1.074 325 F HN 0.188 nan 8.300 nan 0.000 0.553 326 Q N -0.516 119.388 119.800 0.173 0.000 2.472 326 Q HA -0.071 3.860 4.340 -0.681 0.000 0.208 326 Q C 0.658 176.821 176.000 0.272 0.000 0.958 326 Q CA 0.172 56.103 55.803 0.213 0.000 0.932 326 Q CB -0.123 28.748 28.738 0.223 0.000 1.007 326 Q HN 0.214 nan 8.270 nan 0.000 0.508 327 D N 0.562 121.135 120.400 0.288 0.000 2.354 327 D HA 0.162 4.394 4.640 -0.681 0.000 0.238 327 D C -0.206 176.240 176.300 0.243 0.000 1.250 327 D CA 0.075 54.192 54.000 0.195 0.000 0.911 327 D CB 0.624 41.491 40.800 0.111 0.000 1.163 327 D HN 0.162 nan 8.370 nan 0.000 0.456 328 A N 1.198 124.163 122.820 0.242 0.000 2.429 328 A HA 0.175 4.086 4.320 -0.681 0.000 0.242 328 A C 0.212 177.936 177.584 0.233 0.000 1.088 328 A CA 0.216 52.318 52.037 0.109 0.000 0.784 328 A CB -0.007 19.023 19.000 0.051 0.000 1.038 328 A HN 0.714 nan 8.150 nan 0.000 0.501 329 H N -0.339 118.729 119.070 -0.003 0.000 2.530 329 H HA 0.150 4.334 4.556 -0.621 0.000 0.342 329 H C 0.594 175.955 175.328 0.055 0.000 1.312 329 H CA -0.609 55.446 56.048 0.012 0.000 1.376 329 H CB 0.682 30.434 29.762 -0.017 0.000 1.692 329 H HN 0.785 nan 8.280 nan 0.000 0.622 330 N N 0.694 119.512 118.700 0.197 0.000 2.272 330 N HA -0.179 4.152 4.740 -0.681 0.000 0.185 330 N C 1.136 176.728 175.510 0.138 0.000 1.014 330 N CA 1.323 54.477 53.050 0.173 0.000 0.870 330 N CB -0.120 38.407 38.487 0.067 0.000 0.975 330 N HN 0.597 nan 8.380 nan 0.000 0.433 331 D N -0.701 119.764 120.400 0.108 0.000 2.350 331 D HA -0.106 4.125 4.640 -0.681 0.000 0.216 331 D C 0.182 176.513 176.300 0.051 0.000 0.968 331 D CA 0.924 54.960 54.000 0.060 0.000 0.894 331 D CB -0.143 40.677 40.800 0.033 0.000 0.909 331 D HN 0.138 nan 8.370 nan 0.000 0.520 332 N N -0.826 117.917 118.700 0.072 0.000 2.451 332 N HA 0.001 4.332 4.740 -0.681 0.000 0.271 332 N C 0.355 175.918 175.510 0.087 0.000 1.410 332 N CA -0.428 52.648 53.050 0.043 0.000 0.884 332 N CB 0.140 38.606 38.487 -0.036 0.000 1.332 332 N HN 0.072 nan 8.380 nan 0.000 0.498 333 Y N 2.315 122.627 120.300 0.019 0.000 2.029 333 Y HA -0.326 3.809 4.550 -0.691 0.000 0.269 333 Y C 1.489 177.407 175.900 0.030 0.000 1.201 333 Y CA 2.129 60.245 58.100 0.025 0.000 1.115 333 Y CB -0.027 38.443 38.460 0.016 0.000 0.945 333 Y HN 0.066 nan 8.280 nan 0.000 0.497 334 D N -0.017 120.442 120.400 0.098 0.000 2.311 334 D HA -0.154 4.077 4.640 -0.681 0.000 0.212 334 D C 1.686 177.949 176.300 -0.061 0.000 0.972 334 D CA 1.385 55.388 54.000 0.005 0.000 0.887 334 D CB -0.260 40.593 40.800 0.089 0.000 0.915 334 D HN 0.453 nan 8.370 nan 0.000 0.497 335 L N -0.058 121.141 121.223 -0.040 0.000 2.607 335 L HA 0.110 4.041 4.340 -0.681 0.000 0.228 335 L C 0.616 177.497 176.870 0.019 0.000 1.123 335 L CA -0.117 54.724 54.840 0.002 0.000 0.890 335 L CB 0.168 42.246 42.059 0.032 0.000 1.103 335 L HN -0.263 nan 8.230 nan 0.000 0.468 336 K N 0.812 121.147 120.400 -0.107 0.000 2.448 336 K HA 0.073 3.985 4.320 -0.681 0.000 0.278 336 K C 1.023 177.439 176.600 -0.307 0.000 1.009 336 K CA -0.200 55.994 56.287 -0.155 0.000 0.995 336 K CB 1.195 33.553 32.500 -0.238 0.000 0.917 336 K HN 0.130 nan 8.250 nan 0.000 0.481 337 L N 2.557 123.422 121.223 -0.596 0.000 2.141 337 L HA -0.176 3.755 4.340 -0.681 0.000 0.209 337 L C 2.189 178.799 176.870 -0.432 0.000 1.094 337 L CA 0.617 54.982 54.840 -0.793 0.000 0.763 337 L CB -0.316 40.758 42.059 -1.641 0.000 0.908 337 L HN 0.674 nan 8.230 nan 0.000 0.437 338 I N 0.655 121.073 120.570 -0.254 0.000 2.361 338 I HA -0.256 3.505 4.170 -0.681 0.000 0.251 338 I C 2.095 178.176 176.117 -0.061 0.000 1.133 338 I CA 1.449 62.788 61.300 0.064 0.000 1.413 338 I CB -0.424 37.666 38.000 0.149 0.000 1.073 338 I HN 0.248 nan 8.210 nan 0.000 0.424 339 N N -0.063 118.558 118.700 -0.131 0.000 2.270 339 N HA -0.077 4.255 4.740 -0.681 0.000 0.181 339 N C 1.964 177.308 175.510 -0.277 0.000 1.016 339 N CA 1.417 54.371 53.050 -0.160 0.000 0.870 339 N CB -0.399 38.007 38.487 -0.135 0.000 0.979 339 N HN 0.284 nan 8.380 nan 0.000 0.431 340 V N 0.810 120.590 119.914 -0.222 0.000 2.295 340 V HA -0.159 3.552 4.120 -0.681 0.000 0.246 340 V C 2.441 178.412 176.094 -0.205 0.000 1.049 340 V CA 1.148 63.334 62.300 -0.189 0.000 1.024 340 V CB -0.560 31.160 31.823 -0.171 0.000 0.648 340 V HN 0.044 nan 8.190 nan 0.000 0.447 341 V N 1.003 120.810 119.914 -0.179 0.000 2.332 341 V HA -0.220 3.491 4.120 -0.681 0.000 0.248 341 V C 2.630 178.536 176.094 -0.313 0.000 1.055 341 V CA 2.286 64.498 62.300 -0.146 0.000 1.038 341 V CB -1.445 30.366 31.823 -0.020 0.000 0.651 341 V HN 0.623 nan 8.190 nan 0.000 0.450 342 G N -0.457 107.937 108.800 -0.677 0.000 2.421 342 G HA2 -0.232 3.319 3.960 -0.681 0.000 0.216 342 G HA3 -0.232 3.319 3.960 -0.681 0.000 0.216 342 G C 1.745 176.171 174.900 -0.790 0.000 1.171 342 G CA 0.667 44.932 45.100 -1.391 0.000 0.775 342 G HN 0.421 nan 8.290 nan 0.000 0.543 343 R N 0.304 120.479 120.500 -0.542 0.000 2.081 343 R HA 0.005 3.937 4.340 -0.681 0.000 0.235 343 R C 0.961 177.167 176.300 -0.156 0.000 1.131 343 R CA 0.805 56.762 56.100 -0.238 0.000 0.960 343 R CB -0.163 30.051 30.300 -0.144 0.000 0.856 343 R HN 0.344 nan 8.270 nan 0.000 0.436 348 E N 1.007 121.105 120.200 -0.170 0.000 2.187 348 E HA -0.186 3.755 4.350 -0.681 0.000 0.199 348 E C 1.491 178.051 176.600 -0.067 0.000 1.004 348 E CA 1.679 58.034 56.400 -0.075 0.000 0.813 348 E CB -0.090 29.604 29.700 -0.010 0.000 0.736 348 E HN 0.303 nan 8.360 nan 0.000 0.468 349 G N -1.896 106.854 108.800 -0.084 0.000 3.192 349 G HA2 -0.077 3.474 3.960 -0.681 0.000 0.239 349 G HA3 -0.077 3.474 3.960 -0.681 0.000 0.239 349 G C 0.960 175.829 174.900 -0.052 0.000 1.084 349 G CA 0.088 45.167 45.100 -0.036 0.000 0.784 349 G HN 0.260 nan 8.290 nan 0.000 0.540 350 H N 0.316 119.247 119.070 -0.232 0.000 2.551 350 H HA 0.224 4.372 4.556 -0.680 0.000 0.266 350 H C 0.608 175.773 175.328 -0.271 0.000 0.964 350 H CA -0.357 55.559 56.048 -0.219 0.000 1.180 350 H CB -0.284 29.347 29.762 -0.218 0.000 1.408 350 H HN 0.411 nan 8.280 nan 0.000 0.563 351 H N 0.961 119.856 119.070 -0.291 0.000 3.092 351 H HA 0.051 4.199 4.556 -0.681 0.000 0.332 351 H C 0.488 175.588 175.328 -0.379 0.000 1.029 351 H CA 1.587 57.414 56.048 -0.369 0.000 1.376 351 H CB 0.191 29.828 29.762 -0.207 0.000 1.329 351 H HN 0.635 nan 8.280 nan 0.000 0.598 352 H N -0.082 118.866 119.070 -0.204 0.000 2.990 352 H HA 0.378 4.526 4.556 -0.680 0.000 0.343 352 H C -0.628 174.578 175.328 -0.203 0.000 1.270 352 H CA -1.264 54.620 56.048 -0.273 0.000 1.118 352 H CB 1.221 30.843 29.762 -0.234 0.000 1.861 352 H HN 0.548 nan 8.280 nan 0.000 0.544 353 H N -0.255 118.852 119.070 0.062 0.000 2.534 353 H HA 0.119 4.267 4.556 -0.681 0.000 0.364 353 H C 0.012 175.329 175.328 -0.019 0.000 1.328 353 H CA 0.507 56.531 56.048 -0.040 0.000 1.415 353 H CB 0.315 29.892 29.762 -0.308 0.000 1.573 353 H HN 0.896 nan 8.280 nan 0.000 0.601 354 H N -1.281 117.904 119.070 0.191 0.000 2.756 354 H HA -0.200 3.947 4.556 -0.681 0.000 0.315 354 H C 0.207 175.616 175.328 0.134 0.000 1.210 354 H CA 0.092 56.196 56.048 0.092 0.000 1.150 354 H CB -1.412 28.352 29.762 0.004 0.000 1.463 354 H HN 0.567 nan 8.280 nan 0.000 0.427 355 H N 0.000 119.212 119.070 0.236 0.000 2.539 355 H HA 0.000 4.147 4.556 -0.682 0.000 0.296 355 H CA 0.000 56.189 56.048 0.235 0.000 1.023 355 H CB 0.000 29.899 29.762 0.228 0.000 1.292 355 H HN 0.000 nan 8.280 nan 0.000 0.496