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 3kcr_1_5 DATA FIRST_RESID 1 DATA SEQUENCE MAKLTKRMRV IREKVDATKQ YDINEAIALL KELATAKFVE SVDVAVNLGI DATA SEQUENCE DARKSDQNVR GATVLPHGTG RSVRVAVFTQ GANAEAAKAA GAELVGMEDL DATA SEQUENCE ADQIKKGEMN FDVVIASPDA MRVVGQLGQV LGPRGLMPNP KVGTVTPNVA DATA SEQUENCE EAVKNAKAGQ VRYRNDKNGI IHTTIGKVDF DADKLKENLE ALLVALKKAK DATA SEQUENCE PTQAKGVYIK KVSISTTMGA GVAVDQAGLS ASVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 A N 0.956 123.779 122.820 0.003 0.000 2.353 2 A HA 0.383 4.703 4.320 -0.000 0.000 0.218 2 A C 0.773 178.358 177.584 0.002 0.000 1.760 2 A CA 0.976 53.015 52.037 0.003 0.000 0.638 2 A CB 0.078 19.080 19.000 0.003 0.000 1.280 2 A HN 0.404 nan 8.150 nan 0.000 0.511 3 K N -1.846 118.555 120.400 0.002 0.000 2.509 3 K HA 0.652 4.972 4.320 -0.000 0.000 0.266 3 K C -2.442 174.159 176.600 0.002 0.000 0.987 3 K CA -0.605 55.683 56.287 0.002 0.000 0.868 3 K CB 2.034 34.535 32.500 0.002 0.000 1.421 3 K HN 0.334 nan 8.250 nan 0.000 0.444 4 L N 1.113 122.338 121.223 0.002 0.000 2.588 4 L HA 0.525 4.865 4.340 -0.000 0.000 0.263 4 L C -1.372 175.500 176.870 0.003 0.000 0.935 4 L CA 0.161 55.002 54.840 0.002 0.000 0.891 4 L CB 2.191 44.251 42.059 0.002 0.000 1.318 4 L HN 0.732 nan 8.230 nan 0.000 0.409 5 T N 1.654 116.210 114.554 0.003 0.000 2.718 5 T HA 0.353 4.703 4.350 -0.000 0.000 0.306 5 T C 0.250 174.952 174.700 0.003 0.000 1.485 5 T CA -0.500 61.602 62.100 0.003 0.000 0.997 5 T CB 1.233 70.104 68.868 0.005 0.000 1.504 5 T HN 0.556 nan 8.240 nan 0.000 0.497 6 K N 1.080 121.482 120.400 0.003 0.000 2.032 6 K HA -0.068 4.252 4.320 -0.000 0.000 0.209 6 K C 2.040 178.641 176.600 0.001 0.000 1.048 6 K CA 1.313 57.602 56.287 0.002 0.000 0.927 6 K CB -0.483 32.019 32.500 0.003 0.000 0.712 6 K HN 0.397 nan 8.250 nan 0.000 0.441 7 R N 0.814 121.316 120.500 0.003 0.000 2.170 7 R HA -0.094 4.246 4.340 -0.000 0.000 0.242 7 R C 2.130 178.428 176.300 -0.004 0.000 1.145 7 R CA 1.380 57.481 56.100 0.001 0.000 0.984 7 R CB -0.279 30.025 30.300 0.006 0.000 0.869 7 R HN 0.147 nan 8.270 nan 0.000 0.455 8 M N -0.690 118.909 119.600 -0.002 0.000 2.357 8 M HA 0.115 4.595 4.480 -0.000 0.000 0.266 8 M C 1.709 178.008 176.300 -0.002 0.000 1.095 8 M CA 1.317 56.616 55.300 -0.002 0.000 1.156 8 M CB 0.083 32.683 32.600 0.000 0.000 1.365 8 M HN -0.015 nan 8.290 nan 0.000 0.447 9 R N -0.417 120.082 120.500 -0.001 0.000 2.080 9 R HA -0.133 4.207 4.340 -0.000 0.000 0.236 9 R C 2.026 178.325 176.300 -0.002 0.000 1.137 9 R CA 2.039 58.138 56.100 -0.001 0.000 0.943 9 R CB -1.301 28.999 30.300 -0.000 0.000 0.846 9 R HN 0.471 nan 8.270 nan 0.000 0.431 10 V N 0.477 120.389 119.914 -0.003 0.000 2.568 10 V HA -0.205 3.915 4.120 -0.000 0.000 0.253 10 V C 2.162 178.251 176.094 -0.008 0.000 1.072 10 V CA 1.951 64.248 62.300 -0.005 0.000 1.084 10 V CB -0.989 30.830 31.823 -0.007 0.000 0.676 10 V HN 0.441 nan 8.190 nan 0.000 0.469 11 I N -0.974 119.590 120.570 -0.009 0.000 2.480 11 I HA 0.033 4.203 4.170 -0.000 0.000 0.251 11 I C 2.697 178.812 176.117 -0.004 0.000 1.124 11 I CA 1.505 62.798 61.300 -0.012 0.000 1.444 11 I CB -0.593 37.395 38.000 -0.019 0.000 1.098 11 I HN 0.175 nan 8.210 nan 0.000 0.428 12 R N 1.197 121.697 120.500 0.000 0.000 2.152 12 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 12 R C 1.775 178.080 176.300 0.009 0.000 1.117 12 R CA 1.558 57.662 56.100 0.007 0.000 0.981 12 R CB -0.086 30.218 30.300 0.006 0.000 0.870 12 R HN 0.362 nan 8.270 nan 0.000 0.451 13 E N 0.381 120.583 120.200 0.004 0.000 2.285 13 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 13 E C 1.489 178.092 176.600 0.005 0.000 0.997 13 E CA 0.987 57.390 56.400 0.005 0.000 0.845 13 E CB 0.255 29.956 29.700 0.001 0.000 0.782 13 E HN 0.343 nan 8.360 nan 0.000 0.491 14 K N -0.755 119.647 120.400 0.002 0.000 2.007 14 K HA 0.051 4.371 4.320 -0.000 0.000 0.206 14 K C 0.175 176.779 176.600 0.006 0.000 1.047 14 K CA 0.887 57.174 56.287 0.000 0.000 0.937 14 K CB 0.424 32.919 32.500 -0.007 0.000 0.718 14 K HN -0.113 nan 8.250 nan 0.000 0.438 15 V N 0.891 120.813 119.914 0.014 0.000 3.264 15 V HA 0.092 4.212 4.120 -0.000 0.000 0.294 15 V C -1.629 174.493 176.094 0.047 0.000 1.429 15 V CA -1.232 61.083 62.300 0.025 0.000 1.053 15 V CB 2.306 34.132 31.823 0.005 0.000 1.128 15 V HN 0.112 nan 8.190 nan 0.000 0.452 16 D N 1.069 121.525 120.400 0.093 0.000 2.340 16 D HA 0.816 5.456 4.640 -0.000 0.000 0.251 16 D C -0.142 176.250 176.300 0.155 0.000 1.080 16 D CA -0.053 54.025 54.000 0.130 0.000 0.971 16 D CB 2.259 43.180 40.800 0.200 0.000 1.137 16 D HN 0.951 nan 8.370 nan 0.000 0.475 17 A N -0.221 122.671 122.820 0.120 0.000 2.612 17 A HA 0.533 4.853 4.320 -0.000 0.000 0.293 17 A C -0.218 177.407 177.584 0.068 0.000 1.075 17 A CA -0.504 51.593 52.037 0.099 0.000 0.680 17 A CB 0.691 19.723 19.000 0.054 0.000 1.279 17 A HN 0.730 nan 8.150 nan 0.000 0.411 18 T N -0.107 114.488 114.554 0.068 0.000 2.797 18 T HA -0.132 4.218 4.350 -0.000 0.000 0.451 18 T C 0.039 174.747 174.700 0.014 0.000 0.776 18 T CA 1.707 63.836 62.100 0.048 0.000 2.987 18 T CB -1.513 67.378 68.868 0.039 0.000 1.333 18 T HN 0.927 nan 8.240 nan 0.000 0.423 19 K N 0.542 120.938 120.400 -0.007 0.000 2.571 19 K HA 0.333 4.653 4.320 -0.000 0.000 0.289 19 K C -0.592 175.914 176.600 -0.156 0.000 1.028 19 K CA -0.855 55.377 56.287 -0.091 0.000 0.895 19 K CB 1.640 34.052 32.500 -0.147 0.000 1.534 19 K HN 0.606 nan 8.250 nan 0.000 0.421 20 Q N 0.846 120.516 119.800 -0.216 0.000 2.279 20 Q HA 0.411 4.751 4.340 -0.000 0.000 0.256 20 Q C -0.959 174.897 176.000 -0.240 0.000 0.937 20 Q CA -0.071 55.647 55.803 -0.141 0.000 0.933 20 Q CB 0.806 29.485 28.738 -0.098 0.000 1.189 20 Q HN 0.365 nan 8.270 nan 0.000 0.417 21 Y N 0.183 120.482 120.300 -0.001 0.000 2.553 21 Y HA 0.188 4.738 4.550 0.000 0.000 0.347 21 Y C -0.141 175.757 175.900 -0.002 0.000 1.019 21 Y CA -1.382 56.717 58.100 -0.002 0.000 1.032 21 Y CB 1.895 40.354 38.460 -0.001 0.000 1.284 21 Y HN 0.565 nan 8.280 nan 0.000 0.466 22 D N 1.855 122.388 120.400 0.223 0.000 2.400 22 D HA -0.043 4.597 4.640 -0.000 0.000 0.238 22 D C 1.005 177.349 176.300 0.073 0.000 1.157 22 D CA 0.283 54.348 54.000 0.108 0.000 0.889 22 D CB 1.386 42.231 40.800 0.075 0.000 1.199 22 D HN 0.525 nan 8.370 nan 0.000 0.436 23 I N 2.255 122.850 120.570 0.042 0.000 2.264 23 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 23 I C 1.413 177.531 176.117 0.002 0.000 1.111 23 I CA 1.617 62.931 61.300 0.024 0.000 1.382 23 I CB -0.284 37.727 38.000 0.017 0.000 1.060 23 I HN 0.277 nan 8.210 nan 0.000 0.418 24 N N 0.600 119.295 118.700 -0.009 0.000 2.142 24 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 24 N C 1.704 177.182 175.510 -0.053 0.000 1.023 24 N CA 1.720 54.754 53.050 -0.026 0.000 0.852 24 N CB -0.211 38.261 38.487 -0.024 0.000 0.998 24 N HN 0.507 nan 8.380 nan 0.000 0.424 25 E N 0.573 120.723 120.200 -0.082 0.000 2.072 25 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 25 E C 2.058 178.541 176.600 -0.194 0.000 0.985 25 E CA 0.991 57.288 56.400 -0.173 0.000 0.801 25 E CB -0.184 29.330 29.700 -0.310 0.000 0.750 25 E HN 0.383 nan 8.360 nan 0.000 0.452 26 A N 1.771 124.510 122.820 -0.136 0.000 1.873 26 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 26 A C 2.260 179.807 177.584 -0.061 0.000 1.193 26 A CA 1.566 53.550 52.037 -0.088 0.000 0.629 26 A CB -0.800 18.206 19.000 0.010 0.000 0.826 26 A HN 0.166 nan 8.150 nan 0.000 0.447 27 I N -0.512 120.035 120.570 -0.037 0.000 2.252 27 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 27 I C 2.947 179.048 176.117 -0.027 0.000 1.102 27 I CA 0.955 62.245 61.300 -0.017 0.000 1.385 27 I CB -0.542 37.457 38.000 -0.001 0.000 1.064 27 I HN 0.355 nan 8.210 nan 0.000 0.414 28 A N 1.037 123.829 122.820 -0.047 0.000 1.908 28 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 28 A C 2.282 179.827 177.584 -0.066 0.000 1.181 28 A CA 1.541 53.547 52.037 -0.052 0.000 0.627 28 A CB -0.777 18.185 19.000 -0.062 0.000 0.818 28 A HN 0.348 nan 8.150 nan 0.000 0.445 29 L N -0.943 120.220 121.223 -0.100 0.000 2.046 29 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 29 L C 2.318 179.148 176.870 -0.067 0.000 1.077 29 L CA 1.688 56.458 54.840 -0.117 0.000 0.747 29 L CB -0.496 41.432 42.059 -0.218 0.000 0.896 29 L HN 0.426 nan 8.230 nan 0.000 0.432 30 L N -0.371 120.823 121.223 -0.047 0.000 2.042 30 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 30 L C 2.400 179.251 176.870 -0.032 0.000 1.076 30 L CA 1.832 56.658 54.840 -0.024 0.000 0.749 30 L CB -0.709 41.343 42.059 -0.011 0.000 0.893 30 L HN 0.242 nan 8.230 nan 0.000 0.432 31 K N -0.312 120.066 120.400 -0.036 0.000 2.074 31 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 31 K C 1.825 178.397 176.600 -0.048 0.000 1.048 31 K CA 2.084 58.346 56.287 -0.042 0.000 0.926 31 K CB -0.329 32.150 32.500 -0.034 0.000 0.713 31 K HN 0.544 nan 8.250 nan 0.000 0.444 32 E N 0.575 120.749 120.200 -0.044 0.000 2.435 32 E HA -0.038 4.312 4.350 -0.000 0.000 0.195 32 E C 1.676 178.253 176.600 -0.038 0.000 1.029 32 E CA 0.361 56.736 56.400 -0.041 0.000 0.865 32 E CB 0.066 29.742 29.700 -0.039 0.000 0.833 32 E HN 0.270 nan 8.360 nan 0.000 0.510 33 L N 0.745 121.946 121.223 -0.037 0.000 2.418 33 L HA 0.134 4.474 4.340 -0.000 0.000 0.218 33 L C 1.237 178.076 176.870 -0.051 0.000 1.125 33 L CA -0.411 54.409 54.840 -0.033 0.000 0.835 33 L CB -0.182 41.866 42.059 -0.019 0.000 0.953 33 L HN -0.034 nan 8.230 nan 0.000 0.454 34 A N -0.245 122.533 122.820 -0.070 0.000 2.520 34 A HA 0.220 4.540 4.320 -0.000 0.000 0.235 34 A C 0.965 178.484 177.584 -0.109 0.000 1.065 34 A CA 1.059 53.032 52.037 -0.107 0.000 0.764 34 A CB 0.263 19.189 19.000 -0.125 0.000 1.002 34 A HN 0.171 nan 8.150 nan 0.000 0.502 35 T N -0.835 113.629 114.554 -0.149 0.000 3.524 35 T HA 0.402 4.752 4.350 -0.000 0.000 0.300 35 T C 0.246 174.850 174.700 -0.160 0.000 0.872 35 T CA 0.691 62.719 62.100 -0.121 0.000 0.888 35 T CB -0.886 67.931 68.868 -0.084 0.000 1.216 35 T HN 1.508 nan 8.240 nan 0.000 0.724 36 A N 1.054 123.702 122.820 -0.287 0.000 2.271 36 A HA 0.710 5.030 4.320 -0.000 0.000 0.288 36 A C 1.149 178.563 177.584 -0.284 0.000 1.094 36 A CA -0.347 51.449 52.037 -0.401 0.000 0.828 36 A CB 0.741 19.090 19.000 -1.084 0.000 1.091 36 A HN 0.395 nan 8.150 nan 0.000 0.493 37 K N -0.350 119.973 120.400 -0.127 0.000 2.057 37 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 37 K C 0.124 176.740 176.600 0.027 0.000 1.049 37 K CA 1.384 57.676 56.287 0.008 0.000 0.931 37 K CB -0.316 32.256 32.500 0.120 0.000 0.714 37 K HN 0.700 nan 8.250 nan 0.000 0.440 38 F N 0.398 120.332 119.950 -0.027 0.000 2.377 38 F HA 0.349 4.876 4.527 -0.000 0.000 0.328 38 F C 0.148 175.920 175.800 -0.046 0.000 1.094 38 F CA -2.155 55.824 58.000 -0.034 0.000 1.093 38 F CB 0.126 39.102 39.000 -0.040 0.000 1.214 38 F HN -0.287 nan 8.300 nan 0.000 0.518 39 V N -0.262 119.652 119.914 0.000 0.000 2.843 39 V HA 0.358 4.478 4.120 -0.000 0.000 0.305 39 V C -0.335 175.728 176.094 -0.052 0.000 1.065 39 V CA -0.788 61.461 62.300 -0.084 0.000 1.116 39 V CB 0.548 32.342 31.823 -0.048 0.000 0.968 39 V HN 0.904 nan 8.190 nan 0.000 0.487 40 E N 2.268 122.388 120.200 -0.133 0.000 2.212 40 E HA 0.544 4.894 4.350 -0.000 0.000 0.268 40 E C -0.849 175.707 176.600 -0.073 0.000 0.902 40 E CA -0.696 55.649 56.400 -0.092 0.000 0.779 40 E CB 2.086 31.674 29.700 -0.187 0.000 1.172 40 E HN 0.792 nan 8.360 nan 0.000 0.409 41 S N 1.298 116.980 115.700 -0.030 0.000 2.508 41 S HA 0.298 4.768 4.470 -0.000 0.000 0.284 41 S C -0.193 174.390 174.600 -0.028 0.000 1.192 41 S CA -0.739 57.429 58.200 -0.054 0.000 1.070 41 S CB 1.137 64.303 63.200 -0.055 0.000 1.004 41 S HN 0.222 nan 8.310 nan 0.000 0.493 42 V N 4.617 124.517 119.914 -0.024 0.000 2.481 42 V HA 0.381 4.501 4.120 -0.000 0.000 0.286 42 V C -0.006 176.111 176.094 0.039 0.000 1.042 42 V CA -0.636 61.669 62.300 0.007 0.000 0.928 42 V CB 1.400 33.232 31.823 0.015 0.000 0.986 42 V HN 0.947 nan 8.190 nan 0.000 0.462 43 D N 3.357 123.792 120.400 0.059 0.000 2.433 43 D HA 0.490 5.130 4.640 -0.000 0.000 0.236 43 D C -1.059 175.298 176.300 0.094 0.000 1.026 43 D CA -0.570 53.486 54.000 0.095 0.000 0.884 43 D CB 2.593 43.476 40.800 0.138 0.000 1.384 43 D HN 0.310 nan 8.370 nan 0.000 0.477 44 V N -0.078 119.884 119.914 0.081 0.000 2.459 44 V HA 0.627 4.747 4.120 -0.000 0.000 0.295 44 V C -0.778 175.328 176.094 0.020 0.000 1.029 44 V CA -0.518 61.809 62.300 0.046 0.000 0.874 44 V CB 1.176 33.010 31.823 0.018 0.000 0.985 44 V HN 0.865 nan 8.190 nan 0.000 0.438 45 A N 6.735 129.559 122.820 0.008 0.000 2.394 45 A HA 0.685 5.005 4.320 -0.000 0.000 0.333 45 A C -0.666 176.844 177.584 -0.123 0.000 1.397 45 A CA -0.430 51.537 52.037 -0.115 0.000 0.884 45 A CB 0.591 19.616 19.000 0.042 0.000 1.147 45 A HN 0.865 nan 8.150 nan 0.000 0.505 46 V N 3.643 123.458 119.914 -0.167 0.000 2.406 46 V HA 0.167 4.287 4.120 -0.000 0.000 0.272 46 V C 0.151 176.171 176.094 -0.123 0.000 1.043 46 V CA -0.748 61.476 62.300 -0.127 0.000 0.915 46 V CB 0.832 32.571 31.823 -0.140 0.000 0.988 46 V HN 0.803 nan 8.190 nan 0.000 0.466 47 N N 5.849 124.502 118.700 -0.079 0.000 2.420 47 N HA 0.400 5.140 4.740 -0.000 0.000 0.249 47 N C -0.775 174.707 175.510 -0.047 0.000 1.033 47 N CA -0.339 52.675 53.050 -0.060 0.000 0.944 47 N CB 1.617 40.081 38.487 -0.038 0.000 1.113 47 N HN 0.523 nan 8.380 nan 0.000 0.502 48 L N 0.384 121.581 121.223 -0.043 0.000 2.360 48 L HA 0.330 4.670 4.340 -0.000 0.000 0.271 48 L C 1.759 178.611 176.870 -0.031 0.000 1.057 48 L CA -0.488 54.338 54.840 -0.023 0.000 0.803 48 L CB 1.111 43.169 42.059 -0.001 0.000 1.207 48 L HN 0.572 nan 8.230 nan 0.000 0.445 49 G N 2.236 111.012 108.800 -0.040 0.000 2.848 49 G HA2 0.148 4.108 3.960 -0.000 0.000 0.208 49 G HA3 0.148 4.108 3.960 -0.000 0.000 0.208 49 G C 0.415 175.209 174.900 -0.176 0.000 1.152 49 G CA 0.056 45.093 45.100 -0.105 0.000 0.789 49 G HN 0.522 nan 8.290 nan 0.000 0.531 50 I N -2.427 118.076 120.570 -0.112 0.000 2.603 50 I HA 0.593 4.763 4.170 -0.000 0.000 0.300 50 I C -1.373 174.728 176.117 -0.028 0.000 1.017 50 I CA -1.198 60.049 61.300 -0.087 0.000 1.098 50 I CB 2.387 40.386 38.000 -0.002 0.000 1.279 50 I HN -0.299 nan 8.210 nan 0.000 0.437 51 D N 3.144 123.531 120.400 -0.021 0.000 2.527 51 D HA 0.581 5.221 4.640 -0.000 0.000 0.233 51 D C -0.939 175.364 176.300 0.006 0.000 1.063 51 D CA -0.409 53.585 54.000 -0.010 0.000 0.880 51 D CB 2.641 43.430 40.800 -0.018 0.000 1.457 51 D HN 0.761 nan 8.370 nan 0.000 0.475 52 A N 1.643 124.470 122.820 0.011 0.000 2.260 52 A HA 0.350 4.670 4.320 -0.000 0.000 0.308 52 A C 0.887 178.478 177.584 0.013 0.000 1.254 52 A CA -0.352 51.696 52.037 0.018 0.000 0.874 52 A CB 0.912 19.928 19.000 0.027 0.000 1.153 52 A HN 0.365 nan 8.150 nan 0.000 0.527 53 R N 0.614 121.121 120.500 0.011 0.000 2.075 53 R HA 0.051 4.391 4.340 -0.000 0.000 0.232 53 R C 0.376 176.683 176.300 0.013 0.000 1.126 53 R CA 1.549 57.655 56.100 0.009 0.000 0.963 53 R CB -0.175 30.130 30.300 0.007 0.000 0.858 53 R HN 0.616 nan 8.270 nan 0.000 0.435 54 K N -0.829 119.580 120.400 0.016 0.000 2.523 54 K HA 0.301 4.621 4.320 -0.000 0.000 0.257 54 K C -1.155 175.459 176.600 0.024 0.000 0.932 54 K CA -0.377 55.921 56.287 0.019 0.000 0.812 54 K CB 1.829 34.338 32.500 0.016 0.000 1.326 54 K HN -0.021 nan 8.250 nan 0.000 0.433 55 S N 3.558 119.276 115.700 0.031 0.000 4.667 55 S HA -0.173 4.297 4.470 -0.000 0.000 0.551 55 S C -0.855 173.767 174.600 0.036 0.000 0.855 55 S CA 1.722 59.945 58.200 0.038 0.000 1.181 55 S CB -1.076 62.147 63.200 0.038 0.000 1.890 55 S HN 0.771 nan 8.310 nan 0.000 0.374 56 D N 1.315 121.740 120.400 0.043 0.000 2.778 56 D HA -0.149 4.491 4.640 -0.000 0.000 0.246 56 D C 0.227 176.549 176.300 0.036 0.000 1.107 56 D CA 0.768 54.794 54.000 0.045 0.000 0.732 56 D CB -0.878 39.946 40.800 0.041 0.000 1.055 56 D HN 0.777 nan 8.370 nan 0.000 0.429 57 Q N -0.358 119.463 119.800 0.035 0.000 2.186 57 Q HA 0.237 4.577 4.340 -0.000 0.000 0.241 57 Q C -0.120 175.904 176.000 0.041 0.000 0.849 57 Q CA -0.346 55.477 55.803 0.033 0.000 1.053 57 Q CB 0.582 29.334 28.738 0.024 0.000 1.146 57 Q HN 0.269 nan 8.270 nan 0.000 0.475 58 N N -0.020 118.711 118.700 0.052 0.000 2.310 58 N HA 0.204 4.944 4.740 -0.000 0.000 0.292 58 N C -0.438 175.128 175.510 0.092 0.000 1.049 58 N CA -0.647 52.443 53.050 0.066 0.000 0.849 58 N CB 1.765 40.283 38.487 0.052 0.000 1.532 58 N HN -0.014 nan 8.380 nan 0.000 0.479 59 V N 1.170 121.153 119.914 0.114 0.000 3.233 59 V HA 0.149 4.269 4.120 -0.000 0.000 0.290 59 V C 0.129 176.335 176.094 0.187 0.000 1.275 59 V CA 0.196 62.577 62.300 0.135 0.000 1.375 59 V CB -0.034 31.875 31.823 0.144 0.000 0.980 59 V HN 0.672 nan 8.190 nan 0.000 0.521 60 R N 1.824 122.404 120.500 0.133 0.000 2.836 60 R HA 0.857 5.197 4.340 -0.000 0.000 0.269 60 R C 0.043 176.367 176.300 0.041 0.000 1.010 60 R CA -0.275 55.855 56.100 0.050 0.000 0.930 60 R CB 2.376 32.634 30.300 -0.070 0.000 1.218 60 R HN 1.190 nan 8.270 nan 0.000 0.473 61 G N -0.406 108.346 108.800 -0.080 0.000 2.494 61 G HA2 0.648 4.608 3.960 -0.000 0.000 0.308 61 G HA3 0.648 4.608 3.960 -0.000 0.000 0.308 61 G C -1.968 172.880 174.900 -0.087 0.000 1.263 61 G CA -0.101 44.998 45.100 -0.001 0.000 0.840 61 G HN 0.690 nan 8.290 nan 0.000 0.479 62 A N -1.117 121.709 122.820 0.011 0.000 2.555 62 A HA 0.824 5.144 4.320 -0.000 0.000 0.297 62 A C -0.822 176.796 177.584 0.058 0.000 1.060 62 A CA 0.321 52.366 52.037 0.013 0.000 0.710 62 A CB 1.643 20.629 19.000 -0.023 0.000 1.282 62 A HN 1.492 nan 8.150 nan 0.000 0.399 63 T N 0.734 115.339 114.554 0.084 0.000 2.903 63 T HA 0.569 4.919 4.350 -0.000 0.000 0.299 63 T C -1.000 173.732 174.700 0.054 0.000 1.093 63 T CA -0.272 61.868 62.100 0.066 0.000 1.002 63 T CB 1.345 70.259 68.868 0.077 0.000 1.127 63 T HN 0.950 nan 8.240 nan 0.000 0.488 64 V N 5.459 125.391 119.914 0.031 0.000 2.455 64 V HA 0.354 4.474 4.120 -0.000 0.000 0.273 64 V C 0.143 176.245 176.094 0.013 0.000 1.045 64 V CA -0.324 61.986 62.300 0.017 0.000 0.976 64 V CB 0.547 32.369 31.823 -0.001 0.000 0.993 64 V HN 0.652 nan 8.190 nan 0.000 0.475 65 L N 8.200 129.432 121.223 0.016 0.000 2.289 65 L HA 0.390 4.730 4.340 -0.000 0.000 0.285 65 L C -1.190 175.639 176.870 -0.068 0.000 1.049 65 L CA -1.528 53.318 54.840 0.010 0.000 0.804 65 L CB 1.732 43.825 42.059 0.057 0.000 1.195 65 L HN 0.453 nan 8.230 nan 0.000 0.428 66 P HA -0.074 nan 4.420 nan 0.000 0.242 66 P C 0.212 177.022 177.300 -0.817 0.000 1.197 66 P CA 1.018 63.868 63.100 -0.417 0.000 0.765 66 P CB 0.250 31.695 31.700 -0.426 0.000 0.936 67 H N -0.928 118.074 119.070 -0.115 0.000 3.038 67 H HA 0.368 4.924 4.556 -0.000 0.000 0.223 67 H C 0.958 176.120 175.328 -0.277 0.000 1.400 67 H CA 0.177 56.062 56.048 -0.271 0.000 1.153 67 H CB 0.496 30.025 29.762 -0.389 0.000 2.234 67 H HN 0.128 nan 8.280 nan 0.000 0.541 68 G N 0.325 109.120 108.800 -0.008 0.000 2.795 68 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.664 68 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.664 68 G C 0.327 175.374 174.900 0.246 0.000 1.381 68 G CA 0.190 45.398 45.100 0.180 0.000 0.853 68 G HN 0.277 nan 8.290 nan 0.000 0.545 69 T N -0.046 114.658 114.554 0.251 0.000 3.010 69 T HA 0.511 4.861 4.350 -0.000 0.000 0.253 69 T C 1.300 176.105 174.700 0.175 0.000 0.939 69 T CA 1.579 63.794 62.100 0.191 0.000 0.910 69 T CB 0.497 69.449 68.868 0.140 0.000 1.226 69 T HN 1.630 nan 8.240 nan 0.000 0.508 70 G N 0.927 109.826 108.800 0.165 0.000 3.291 70 G HA2 0.434 4.394 3.960 -0.000 0.000 0.173 70 G HA3 0.434 4.394 3.960 -0.000 0.000 0.173 70 G C -1.064 173.825 174.900 -0.017 0.000 1.099 70 G CA -0.873 44.267 45.100 0.066 0.000 0.794 70 G HN 0.117 nan 8.290 nan 0.000 0.651 71 R N 1.101 121.569 120.500 -0.054 0.000 3.688 71 R HA 0.374 4.714 4.340 -0.000 0.000 0.194 71 R C -0.030 176.293 176.300 0.038 0.000 1.677 71 R CA 0.610 56.640 56.100 -0.117 0.000 1.351 71 R CB -0.220 30.040 30.300 -0.067 0.000 1.338 71 R HN 0.407 nan 8.270 nan 0.000 0.731 72 S N -0.256 115.570 115.700 0.210 0.000 3.783 72 S HA -0.138 4.332 4.470 -0.000 0.000 0.360 72 S C -0.136 174.587 174.600 0.205 0.000 1.006 72 S CA 0.586 58.991 58.200 0.342 0.000 1.115 72 S CB -1.445 61.917 63.200 0.270 0.000 0.893 72 S HN 0.538 nan 8.310 nan 0.000 0.475 73 V N -1.165 118.865 119.914 0.193 0.000 3.419 73 V HA -0.229 3.891 4.120 -0.000 0.000 0.488 73 V C 0.497 176.664 176.094 0.122 0.000 0.682 73 V CA 0.881 63.266 62.300 0.141 0.000 2.031 73 V CB -0.490 31.400 31.823 0.112 0.000 2.473 73 V HN 0.707 nan 8.190 nan 0.000 0.503 74 R N 2.909 123.485 120.500 0.126 0.000 2.230 74 R HA 0.695 5.035 4.340 -0.000 0.000 0.337 74 R C -0.461 175.918 176.300 0.130 0.000 1.063 74 R CA -0.391 55.801 56.100 0.153 0.000 0.935 74 R CB 1.937 32.360 30.300 0.205 0.000 1.121 74 R HN 0.571 nan 8.270 nan 0.000 0.486 75 V N 1.985 121.960 119.914 0.102 0.000 2.623 75 V HA 0.790 4.910 4.120 -0.000 0.000 0.304 75 V C -1.330 174.799 176.094 0.058 0.000 1.054 75 V CA -0.453 61.892 62.300 0.075 0.000 0.882 75 V CB 1.830 33.691 31.823 0.062 0.000 1.002 75 V HN 0.804 nan 8.190 nan 0.000 0.424 76 A N 5.726 128.576 122.820 0.050 0.000 2.356 76 A HA 0.850 5.170 4.320 -0.000 0.000 0.310 76 A C -1.202 176.425 177.584 0.073 0.000 1.075 76 A CA -0.550 51.513 52.037 0.043 0.000 0.746 76 A CB 2.066 21.079 19.000 0.022 0.000 1.221 76 A HN 1.018 nan 8.150 nan 0.000 0.443 77 V N 2.701 122.651 119.914 0.059 0.000 2.350 77 V HA 0.287 4.407 4.120 -0.000 0.000 0.276 77 V C -0.791 175.354 176.094 0.085 0.000 1.028 77 V CA -0.146 62.198 62.300 0.073 0.000 0.860 77 V CB 0.652 32.495 31.823 0.033 0.000 0.990 77 V HN 0.749 nan 8.190 nan 0.000 0.453 78 F N 4.090 124.024 119.950 -0.025 0.000 2.404 78 F HA 0.400 4.927 4.527 -0.000 0.000 0.359 78 F C 0.846 176.634 175.800 -0.019 0.000 1.134 78 F CA 0.551 58.536 58.000 -0.026 0.000 1.160 78 F CB 1.159 40.143 39.000 -0.027 0.000 1.186 78 F HN 0.491 nan 8.300 nan 0.000 0.526 79 T N 4.554 119.064 114.554 -0.072 0.000 2.944 79 T HA 0.560 4.910 4.350 -0.000 0.000 0.284 79 T C -1.235 173.448 174.700 -0.027 0.000 1.010 79 T CA -0.303 61.778 62.100 -0.032 0.000 1.025 79 T CB 1.208 70.037 68.868 -0.065 0.000 1.079 79 T HN 0.737 nan 8.240 nan 0.000 0.516 80 Q N 0.770 120.569 119.800 -0.001 0.000 2.844 80 Q HA 0.417 4.757 4.340 -0.000 0.000 0.230 80 Q C 0.096 176.100 176.000 0.007 0.000 1.005 80 Q CA 0.261 56.066 55.803 0.003 0.000 1.020 80 Q CB 0.067 28.824 28.738 0.032 0.000 1.920 80 Q HN 1.167 nan 8.270 nan 0.000 0.488 81 G N 0.814 109.614 108.800 0.000 0.000 2.179 81 G HA2 0.011 3.971 3.960 -0.000 0.000 0.260 81 G HA3 0.011 3.971 3.960 -0.000 0.000 0.260 81 G C -0.021 174.878 174.900 -0.002 0.000 0.977 81 G CA 0.298 45.399 45.100 0.001 0.000 0.641 81 G HN 1.509 nan 8.290 nan 0.000 0.533 82 A N -1.066 121.751 122.820 -0.006 0.000 2.564 82 A HA 0.681 5.001 4.320 -0.000 0.000 0.291 82 A C -0.388 177.187 177.584 -0.015 0.000 1.102 82 A CA -0.260 51.772 52.037 -0.008 0.000 0.660 82 A CB 0.231 19.228 19.000 -0.004 0.000 1.283 82 A HN 0.399 nan 8.150 nan 0.000 0.430 83 N N 0.472 119.163 118.700 -0.015 0.000 2.454 83 N HA 0.278 5.018 4.740 -0.000 0.000 0.254 83 N C 1.302 176.797 175.510 -0.024 0.000 1.228 83 N CA 0.678 53.716 53.050 -0.020 0.000 0.900 83 N CB 1.344 39.821 38.487 -0.016 0.000 1.089 83 N HN 0.816 nan 8.380 nan 0.000 0.449 84 A N 2.423 125.222 122.820 -0.035 0.000 1.930 84 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 84 A C 1.657 179.224 177.584 -0.028 0.000 1.175 84 A CA 1.050 53.063 52.037 -0.041 0.000 0.627 84 A CB -0.099 18.866 19.000 -0.058 0.000 0.815 84 A HN 0.608 nan 8.150 nan 0.000 0.443 85 E N 0.152 120.338 120.200 -0.023 0.000 2.274 85 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 85 E C 2.125 178.719 176.600 -0.011 0.000 0.996 85 E CA 1.005 57.395 56.400 -0.017 0.000 0.840 85 E CB -0.584 29.107 29.700 -0.016 0.000 0.772 85 E HN 0.589 nan 8.360 nan 0.000 0.491 86 A N 1.415 124.230 122.820 -0.009 0.000 2.015 86 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 86 A C 2.373 179.956 177.584 -0.002 0.000 1.163 86 A CA 1.559 53.593 52.037 -0.005 0.000 0.646 86 A CB -0.329 18.668 19.000 -0.005 0.000 0.806 86 A HN 0.251 nan 8.150 nan 0.000 0.448 87 A N 0.125 122.943 122.820 -0.003 0.000 1.929 87 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 87 A C 2.051 179.638 177.584 0.004 0.000 1.176 87 A CA 1.586 53.624 52.037 0.002 0.000 0.628 87 A CB -0.346 18.655 19.000 0.002 0.000 0.816 87 A HN 0.534 nan 8.150 nan 0.000 0.444 88 K N -0.075 120.326 120.400 0.001 0.000 2.147 88 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 88 K C 2.189 178.792 176.600 0.006 0.000 1.049 88 K CA 1.105 57.394 56.287 0.004 0.000 0.936 88 K CB -0.259 32.241 32.500 0.001 0.000 0.722 88 K HN 0.436 nan 8.250 nan 0.000 0.446 89 A N 1.379 124.201 122.820 0.003 0.000 1.898 89 A HA 0.039 4.359 4.320 -0.000 0.000 0.214 89 A C 2.355 179.942 177.584 0.005 0.000 1.183 89 A CA 1.397 53.436 52.037 0.004 0.000 0.622 89 A CB -0.520 18.481 19.000 0.002 0.000 0.824 89 A HN 0.284 nan 8.150 nan 0.000 0.444 90 A N -1.155 121.667 122.820 0.005 0.000 1.930 90 A HA 0.409 4.729 4.320 -0.000 0.000 0.217 90 A C 1.310 178.898 177.584 0.007 0.000 1.175 90 A CA 1.509 53.549 52.037 0.005 0.000 0.627 90 A CB -0.575 18.428 19.000 0.005 0.000 0.815 90 A HN 1.848 nan 8.150 nan 0.000 0.443 91 G N -2.212 106.593 108.800 0.009 0.000 2.141 91 G HA2 0.596 4.556 3.960 -0.000 0.000 0.177 91 G HA3 0.596 4.556 3.960 -0.000 0.000 0.177 91 G C -0.679 174.231 174.900 0.016 0.000 1.510 91 G CA -0.124 44.983 45.100 0.012 0.000 1.082 91 G HN 1.810 nan 8.290 nan 0.000 0.622 92 A N 1.843 124.674 122.820 0.019 0.000 2.158 92 A HA 0.655 4.975 4.320 -0.000 0.000 0.289 92 A C 0.351 177.950 177.584 0.024 0.000 0.995 92 A CA 0.588 52.639 52.037 0.024 0.000 0.915 92 A CB 0.393 19.405 19.000 0.021 0.000 1.002 92 A HN 0.937 nan 8.150 nan 0.000 0.343 93 E N 1.709 121.929 120.200 0.033 0.000 2.047 93 E HA -0.008 4.342 4.350 -0.000 0.000 0.191 93 E C 0.099 176.717 176.600 0.030 0.000 0.987 93 E CA 1.159 57.580 56.400 0.035 0.000 0.799 93 E CB 0.014 29.744 29.700 0.050 0.000 0.752 93 E HN 0.705 nan 8.360 nan 0.000 0.449 94 L N 1.118 122.360 121.223 0.030 0.000 2.362 94 L HA 0.455 4.795 4.340 -0.000 0.000 0.275 94 L C -1.129 175.749 176.870 0.012 0.000 0.998 94 L CA -0.984 53.869 54.840 0.021 0.000 0.820 94 L CB 2.333 44.407 42.059 0.026 0.000 1.270 94 L HN -0.205 nan 8.230 nan 0.000 0.415 95 V N 1.885 121.797 119.914 -0.002 0.000 2.409 95 V HA 0.850 4.970 4.120 -0.000 0.000 0.290 95 V C 0.131 176.204 176.094 -0.036 0.000 1.017 95 V CA -0.323 61.969 62.300 -0.013 0.000 0.841 95 V CB 1.603 33.416 31.823 -0.016 0.000 1.003 95 V HN 0.918 nan 8.190 nan 0.000 0.426 96 G N 3.949 112.719 108.800 -0.050 0.000 2.760 96 G HA2 0.481 4.441 3.960 -0.000 0.000 0.296 96 G HA3 0.481 4.441 3.960 -0.000 0.000 0.296 96 G C -0.220 174.595 174.900 -0.141 0.000 1.427 96 G CA -0.289 44.757 45.100 -0.089 0.000 1.109 96 G HN 0.475 nan 8.290 nan 0.000 0.553 97 M N 1.219 120.641 119.600 -0.298 0.000 2.331 97 M HA 0.291 4.771 4.480 -0.000 0.000 0.266 97 M C 0.755 176.727 176.300 -0.547 0.000 1.055 97 M CA 0.707 55.572 55.300 -0.726 0.000 1.048 97 M CB 0.196 32.317 32.600 -0.798 0.000 1.460 97 M HN 0.611 nan 8.290 nan 0.000 0.519 98 E N 0.150 120.200 120.200 -0.251 0.000 2.474 98 E HA -0.009 4.341 4.350 -0.000 0.000 0.195 98 E C 0.672 177.227 176.600 -0.075 0.000 1.039 98 E CA 0.003 56.313 56.400 -0.149 0.000 0.881 98 E CB 0.427 30.058 29.700 -0.115 0.000 0.970 98 E HN 0.488 nan 8.360 nan 0.000 0.486 99 D N 0.732 121.095 120.400 -0.061 0.000 2.162 99 D HA -0.049 4.591 4.640 -0.000 0.000 0.203 99 D C 1.605 177.883 176.300 -0.037 0.000 0.967 99 D CA 0.854 54.818 54.000 -0.060 0.000 0.840 99 D CB 0.356 41.092 40.800 -0.107 0.000 0.972 99 D HN 0.230 nan 8.370 nan 0.000 0.482 100 L N 0.564 121.814 121.223 0.045 0.000 2.628 100 L HA 0.268 4.608 4.340 -0.000 0.000 0.229 100 L C 2.204 179.103 176.870 0.048 0.000 1.137 100 L CA -0.226 54.638 54.840 0.039 0.000 0.909 100 L CB 0.063 42.188 42.059 0.109 0.000 1.137 100 L HN -0.118 nan 8.230 nan 0.000 0.470 101 A N 1.805 124.657 122.820 0.054 0.000 1.845 101 A HA -0.272 4.048 4.320 -0.000 0.000 0.215 101 A C 1.900 179.497 177.584 0.021 0.000 1.195 101 A CA 2.200 54.266 52.037 0.048 0.000 0.616 101 A CB -0.631 18.390 19.000 0.035 0.000 0.832 101 A HN 0.581 nan 8.150 nan 0.000 0.443 102 D N -0.457 119.948 120.400 0.009 0.000 2.160 102 D HA -0.305 4.335 4.640 -0.000 0.000 0.189 102 D C 1.880 178.183 176.300 0.005 0.000 1.003 102 D CA 1.976 55.979 54.000 0.005 0.000 0.846 102 D CB -0.795 40.006 40.800 0.002 0.000 0.949 102 D HN 0.610 nan 8.370 nan 0.000 0.446 103 Q N -0.184 119.618 119.800 0.002 0.000 2.112 103 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 103 Q C 2.601 178.599 176.000 -0.003 0.000 0.987 103 Q CA 1.409 57.214 55.803 0.005 0.000 0.858 103 Q CB -0.273 28.468 28.738 0.006 0.000 0.905 103 Q HN 0.518 nan 8.270 nan 0.000 0.420 104 I N 0.624 121.188 120.570 -0.010 0.000 2.179 104 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 104 I C 1.794 177.905 176.117 -0.010 0.000 1.088 104 I CA 1.319 62.608 61.300 -0.020 0.000 1.357 104 I CB -0.154 37.833 38.000 -0.021 0.000 1.051 104 I HN 0.064 nan 8.210 nan 0.000 0.409 105 K N 0.166 120.565 120.400 -0.001 0.000 2.551 105 K HA -0.060 4.260 4.320 -0.000 0.000 0.192 105 K C 1.705 178.306 176.600 0.001 0.000 1.027 105 K CA 0.258 56.546 56.287 0.001 0.000 1.059 105 K CB 0.267 32.770 32.500 0.005 0.000 0.831 105 K HN 0.103 nan 8.250 nan 0.000 0.508 106 K N -0.556 119.845 120.400 0.001 0.000 2.309 106 K HA 0.067 4.387 4.320 -0.000 0.000 0.210 106 K C 1.065 177.665 176.600 0.000 0.000 1.114 106 K CA 1.472 57.760 56.287 0.002 0.000 0.912 106 K CB 0.868 33.372 32.500 0.005 0.000 1.198 106 K HN 0.175 nan 8.250 nan 0.000 0.471 107 G N 1.489 110.288 108.800 -0.000 0.000 2.164 107 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.154 107 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.154 107 G C -0.356 174.546 174.900 0.003 0.000 1.014 107 G CA -0.234 44.864 45.100 -0.003 0.000 0.683 107 G HN 0.218 nan 8.290 nan 0.000 0.500 108 E N -0.417 119.791 120.200 0.012 0.000 2.227 108 E HA 0.739 5.089 4.350 -0.000 0.000 0.268 108 E C -0.622 176.004 176.600 0.043 0.000 0.907 108 E CA -0.857 55.557 56.400 0.023 0.000 0.786 108 E CB 1.862 31.576 29.700 0.022 0.000 1.191 108 E HN 0.173 nan 8.360 nan 0.000 0.411 109 M N 2.486 122.124 119.600 0.063 0.000 2.259 109 M HA 0.325 4.805 4.480 -0.000 0.000 0.304 109 M C -0.862 175.533 176.300 0.157 0.000 1.019 109 M CA -0.424 54.948 55.300 0.120 0.000 0.922 109 M CB 1.017 33.667 32.600 0.084 0.000 1.600 109 M HN 0.122 nan 8.290 nan 0.000 0.433 110 N N 4.450 123.331 118.700 0.301 0.000 2.321 110 N HA 0.351 5.091 4.740 -0.000 0.000 0.242 110 N C -1.458 173.952 175.510 -0.167 0.000 1.141 110 N CA 0.274 53.366 53.050 0.069 0.000 0.864 110 N CB 0.000 38.479 38.487 -0.014 0.000 1.100 110 N HN 0.503 nan 8.380 nan 0.000 0.510 111 F N -1.285 118.662 119.950 -0.005 0.000 2.715 111 F HA 0.335 4.862 4.527 -0.000 0.000 0.318 111 F C 0.642 176.452 175.800 0.016 0.000 1.141 111 F CA -1.088 56.916 58.000 0.006 0.000 0.950 111 F CB 1.350 40.353 39.000 0.005 0.000 1.374 111 F HN -0.256 nan 8.300 nan 0.000 0.477 112 D N 0.224 120.750 120.400 0.212 0.000 2.306 112 D HA 0.120 4.760 4.640 -0.000 0.000 0.282 112 D C -0.239 176.127 176.300 0.111 0.000 1.195 112 D CA 0.729 54.808 54.000 0.131 0.000 0.955 112 D CB -0.359 40.510 40.800 0.115 0.000 0.921 112 D HN 0.160 nan 8.370 nan 0.000 0.269 113 V N 0.444 120.413 119.914 0.091 0.000 2.353 113 V HA 0.410 4.530 4.120 -0.000 0.000 0.264 113 V C -0.019 176.105 176.094 0.051 0.000 1.049 113 V CA -0.785 61.547 62.300 0.054 0.000 0.896 113 V CB 0.829 32.677 31.823 0.042 0.000 1.025 113 V HN -0.000 nan 8.190 nan 0.000 0.475 114 V N 7.069 126.998 119.914 0.025 0.000 2.368 114 V HA 0.370 4.490 4.120 -0.000 0.000 0.266 114 V C 0.177 176.273 176.094 0.004 0.000 1.045 114 V CA -0.196 62.109 62.300 0.009 0.000 0.899 114 V CB 0.989 32.788 31.823 -0.039 0.000 1.006 114 V HN 0.847 nan 8.190 nan 0.000 0.470 115 I N 5.251 125.840 120.570 0.032 0.000 2.396 115 I HA 0.737 4.907 4.170 -0.000 0.000 0.292 115 I C 0.353 176.507 176.117 0.062 0.000 0.999 115 I CA 0.082 61.402 61.300 0.033 0.000 1.310 115 I CB 1.140 39.161 38.000 0.034 0.000 1.404 115 I HN 0.708 nan 8.210 nan 0.000 0.496 116 A N 5.023 127.871 122.820 0.047 0.000 2.386 116 A HA 0.812 5.132 4.320 -0.000 0.000 0.308 116 A C -0.294 177.330 177.584 0.068 0.000 1.128 116 A CA -0.270 51.818 52.037 0.085 0.000 0.789 116 A CB 0.954 19.966 19.000 0.019 0.000 1.325 116 A HN 0.814 nan 8.150 nan 0.000 0.437 117 S N 0.681 116.434 115.700 0.088 0.000 2.614 117 S HA 0.442 4.912 4.470 -0.000 0.000 0.265 117 S C -1.881 172.744 174.600 0.042 0.000 1.303 117 S CA -0.702 57.533 58.200 0.057 0.000 1.000 117 S CB 0.593 63.827 63.200 0.057 0.000 0.935 117 S HN 0.507 nan 8.310 nan 0.000 0.551 118 P HA 0.096 nan 4.420 nan 0.000 0.241 118 P C -0.120 177.192 177.300 0.020 0.000 1.191 118 P CA 0.664 63.775 63.100 0.017 0.000 0.771 118 P CB -0.088 31.619 31.700 0.012 0.000 0.929 119 D N 0.569 120.986 120.400 0.029 0.000 2.144 119 D HA -0.027 4.613 4.640 -0.000 0.000 0.207 119 D C 2.293 178.619 176.300 0.044 0.000 0.970 119 D CA 1.347 55.366 54.000 0.032 0.000 0.853 119 D CB -0.802 40.019 40.800 0.034 0.000 1.007 119 D HN -0.000 nan 8.370 nan 0.000 0.469 120 A N 1.654 124.518 122.820 0.073 0.000 1.845 120 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 120 A C 2.260 179.865 177.584 0.036 0.000 1.195 120 A CA 2.309 54.414 52.037 0.114 0.000 0.616 120 A CB -0.951 18.195 19.000 0.243 0.000 0.832 120 A HN 0.347 nan 8.150 nan 0.000 0.443 121 M N -1.701 117.897 119.600 -0.002 0.000 2.213 121 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 121 M C 1.874 178.151 176.300 -0.039 0.000 1.062 121 M CA 1.688 56.958 55.300 -0.051 0.000 1.105 121 M CB -0.616 31.954 32.600 -0.049 0.000 1.385 121 M HN 0.141 nan 8.290 nan 0.000 0.417 122 R N 1.186 121.677 120.500 -0.015 0.000 2.092 122 R HA 0.032 4.372 4.340 -0.000 0.000 0.231 122 R C 2.344 178.637 176.300 -0.011 0.000 1.119 122 R CA 1.242 57.335 56.100 -0.012 0.000 0.970 122 R CB -1.312 28.987 30.300 -0.002 0.000 0.864 122 R HN 0.417 nan 8.270 nan 0.000 0.440 123 V N 0.358 120.271 119.914 -0.003 0.000 2.249 123 V HA -0.133 3.987 4.120 -0.000 0.000 0.239 123 V C 2.497 178.584 176.094 -0.012 0.000 1.038 123 V CA 1.479 63.782 62.300 0.004 0.000 1.005 123 V CB -0.506 31.333 31.823 0.027 0.000 0.646 123 V HN -0.033 nan 8.190 nan 0.000 0.455 124 V N 0.601 120.499 119.914 -0.026 0.000 2.300 124 V HA 0.060 4.180 4.120 -0.000 0.000 0.241 124 V C 2.303 178.339 176.094 -0.097 0.000 1.034 124 V CA 1.994 64.264 62.300 -0.050 0.000 1.021 124 V CB -1.002 30.778 31.823 -0.071 0.000 0.662 124 V HN 0.609 nan 8.190 nan 0.000 0.458 125 G N -1.412 107.301 108.800 -0.145 0.000 3.088 125 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.217 125 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.217 125 G C 1.288 176.131 174.900 -0.095 0.000 1.159 125 G CA 0.158 45.164 45.100 -0.156 0.000 0.760 125 G HN 0.388 nan 8.290 nan 0.000 0.550 126 Q N 0.272 120.031 119.800 -0.069 0.000 2.135 126 Q HA 0.024 4.363 4.340 -0.000 0.000 0.204 126 Q C 1.593 177.571 176.000 -0.037 0.000 0.981 126 Q CA 0.552 56.327 55.803 -0.046 0.000 0.856 126 Q CB -0.385 28.332 28.738 -0.034 0.000 0.902 126 Q HN 0.497 nan 8.270 nan 0.000 0.425 127 L N -1.565 119.637 121.223 -0.035 0.000 2.428 127 L HA 0.124 4.464 4.340 -0.000 0.000 0.266 127 L C 0.886 177.741 176.870 -0.025 0.000 1.269 127 L CA 0.682 55.507 54.840 -0.026 0.000 0.821 127 L CB -0.044 42.001 42.059 -0.024 0.000 1.095 127 L HN 0.374 nan 8.230 nan 0.000 0.559 128 G N -0.543 108.247 108.800 -0.018 0.000 5.153 128 G HA2 0.230 4.190 3.960 -0.000 0.000 0.213 128 G HA3 0.230 4.190 3.960 -0.000 0.000 0.213 128 G C -0.116 174.779 174.900 -0.009 0.000 1.576 128 G CA 0.169 45.261 45.100 -0.014 0.000 0.640 128 G HN 0.738 nan 8.290 nan 0.000 0.237 129 Q N -1.449 118.346 119.800 -0.009 0.000 2.237 129 Q HA 0.198 4.538 4.340 -0.000 0.000 0.254 129 Q C 1.186 177.183 176.000 -0.004 0.000 0.771 129 Q CA 0.823 56.623 55.803 -0.005 0.000 0.958 129 Q CB 0.378 29.113 28.738 -0.005 0.000 1.202 129 Q HN 0.685 nan 8.270 nan 0.000 0.492 130 V N -1.123 118.788 119.914 -0.005 0.000 3.427 130 V HA 0.428 4.548 4.120 -0.000 0.000 0.305 130 V C 0.029 176.120 176.094 -0.006 0.000 1.412 130 V CA -0.419 61.879 62.300 -0.004 0.000 1.086 130 V CB 0.487 32.308 31.823 -0.002 0.000 0.964 130 V HN 0.216 nan 8.190 nan 0.000 0.439 131 L N 0.835 122.052 121.223 -0.010 0.000 2.323 131 L HA 1.065 5.405 4.340 -0.000 0.000 0.265 131 L C 0.235 177.099 176.870 -0.011 0.000 1.012 131 L CA 0.347 55.179 54.840 -0.014 0.000 0.820 131 L CB 1.714 43.759 42.059 -0.024 0.000 1.334 131 L HN 0.199 nan 8.230 nan 0.000 0.427 132 G N 0.980 109.774 108.800 -0.010 0.000 3.259 132 G HA2 0.468 4.428 3.960 -0.000 0.000 0.178 132 G HA3 0.468 4.428 3.960 -0.000 0.000 0.178 132 G C -2.374 172.522 174.900 -0.006 0.000 1.129 132 G CA -0.071 45.026 45.100 -0.005 0.000 0.816 132 G HN 0.499 nan 8.290 nan 0.000 0.634 133 P HA 0.129 nan 4.420 nan 0.000 0.241 133 P C -0.229 177.071 177.300 -0.001 0.000 1.191 133 P CA 0.439 63.540 63.100 0.001 0.000 0.771 133 P CB 0.253 31.959 31.700 0.009 0.000 0.929 134 R N -1.159 119.339 120.500 -0.003 0.000 2.564 134 R HA 0.729 5.069 4.340 -0.000 0.000 0.284 134 R C -0.304 175.985 176.300 -0.018 0.000 1.031 134 R CA -0.820 55.277 56.100 -0.004 0.000 0.904 134 R CB 1.693 32.002 30.300 0.015 0.000 1.199 134 R HN -0.115 nan 8.270 nan 0.000 0.443 135 G N 1.601 110.376 108.800 -0.041 0.000 2.894 135 G HA2 0.332 4.292 3.960 -0.000 0.000 0.164 135 G HA3 0.332 4.292 3.960 -0.000 0.000 0.164 135 G C -0.414 174.418 174.900 -0.113 0.000 1.180 135 G CA -0.734 44.318 45.100 -0.080 0.000 0.997 135 G HN 0.535 nan 8.290 nan 0.000 0.572 136 L N -0.342 120.770 121.223 -0.185 0.000 3.110 136 L HA 0.567 4.907 4.340 -0.000 0.000 0.266 136 L C 0.829 177.599 176.870 -0.167 0.000 1.257 136 L CA -0.661 54.047 54.840 -0.219 0.000 1.038 136 L CB 0.139 41.943 42.059 -0.426 0.000 1.395 136 L HN 0.453 nan 8.230 nan 0.000 0.566 137 M N 0.356 119.888 119.600 -0.114 0.000 2.251 137 M HA 0.351 4.831 4.480 -0.000 0.000 0.343 137 M C -2.222 174.039 176.300 -0.065 0.000 1.245 137 M CA -1.136 54.116 55.300 -0.080 0.000 1.061 137 M CB -0.740 31.825 32.600 -0.058 0.000 1.723 137 M HN -0.020 nan 8.290 nan 0.000 0.449 138 P HA 0.291 nan 4.420 nan 0.000 0.279 138 P C -1.498 175.779 177.300 -0.038 0.000 1.239 138 P CA -0.243 62.832 63.100 -0.043 0.000 0.789 138 P CB 0.541 32.221 31.700 -0.034 0.000 0.933 139 N N 2.636 121.313 118.700 -0.039 0.000 2.352 139 N HA 0.309 5.049 4.740 -0.000 0.000 0.291 139 N C -2.061 173.426 175.510 -0.039 0.000 1.040 139 N CA -1.264 51.761 53.050 -0.042 0.000 0.864 139 N CB 2.360 40.813 38.487 -0.057 0.000 1.440 139 N HN 0.269 nan 8.380 nan 0.000 0.483 140 P HA 0.115 nan 4.420 nan 0.000 0.260 140 P C 0.167 177.449 177.300 -0.030 0.000 1.222 140 P CA 0.465 63.549 63.100 -0.027 0.000 0.843 140 P CB 0.704 32.392 31.700 -0.019 0.000 1.159 141 K N -0.094 120.282 120.400 -0.039 0.000 2.404 141 K HA 0.147 4.467 4.320 -0.000 0.000 0.194 141 K C 1.268 177.831 176.600 -0.061 0.000 1.023 141 K CA 0.269 56.532 56.287 -0.040 0.000 1.094 141 K CB 0.281 32.758 32.500 -0.037 0.000 0.841 141 K HN -0.010 nan 8.250 nan 0.000 0.523 142 V N -0.537 119.333 119.914 -0.073 0.000 3.621 142 V HA 0.140 4.260 4.120 -0.000 0.000 0.263 142 V C 1.144 177.208 176.094 -0.050 0.000 1.272 142 V CA 0.689 62.936 62.300 -0.088 0.000 1.080 142 V CB 0.601 32.356 31.823 -0.113 0.000 0.816 142 V HN 0.482 nan 8.190 nan 0.000 0.451 143 G N 0.741 109.519 108.800 -0.036 0.000 2.132 143 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.228 143 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.228 143 G C 0.658 175.547 174.900 -0.018 0.000 1.000 143 G CA 0.649 45.736 45.100 -0.022 0.000 0.693 143 G HN 0.362 nan 8.290 nan 0.000 0.515 144 T N -0.028 114.512 114.554 -0.023 0.000 2.708 144 T HA 0.053 4.403 4.350 -0.000 0.000 0.266 144 T C 1.697 176.390 174.700 -0.012 0.000 1.037 144 T CA 1.235 63.325 62.100 -0.018 0.000 1.146 144 T CB 0.001 68.853 68.868 -0.027 0.000 0.865 144 T HN 0.534 nan 8.240 nan 0.000 0.435 145 V N 1.680 121.586 119.914 -0.014 0.000 2.872 145 V HA 0.404 4.524 4.120 -0.000 0.000 0.307 145 V C 0.497 176.588 176.094 -0.005 0.000 1.072 145 V CA 0.126 62.420 62.300 -0.010 0.000 1.148 145 V CB 0.955 32.770 31.823 -0.012 0.000 0.954 145 V HN 0.412 nan 8.190 nan 0.000 0.490 146 T N 4.064 118.617 114.554 -0.001 0.000 2.802 146 T HA 0.604 4.954 4.350 -0.000 0.000 0.311 146 T C -2.658 172.043 174.700 0.002 0.000 1.405 146 T CA -0.718 61.382 62.100 0.001 0.000 1.016 146 T CB 2.391 71.262 68.868 0.005 0.000 1.352 146 T HN 0.581 nan 8.240 nan 0.000 0.498 147 P HA 0.428 nan 4.420 nan 0.000 0.312 147 P C -0.708 176.595 177.300 0.004 0.000 1.397 147 P CA -0.265 62.837 63.100 0.003 0.000 1.197 147 P CB 0.538 32.239 31.700 0.001 0.000 1.605 148 N N -0.676 118.027 118.700 0.005 0.000 2.509 148 N HA 0.310 5.050 4.740 -0.000 0.000 0.280 148 N C 0.528 176.042 175.510 0.008 0.000 1.306 148 N CA -0.505 52.549 53.050 0.005 0.000 0.782 148 N CB 2.526 41.015 38.487 0.004 0.000 1.493 148 N HN -0.375 nan 8.380 nan 0.000 0.498 149 V N -0.390 119.528 119.914 0.007 0.000 3.090 149 V HA 0.170 4.290 4.120 -0.000 0.000 0.237 149 V C 1.921 178.020 176.094 0.008 0.000 1.209 149 V CA 0.971 63.276 62.300 0.009 0.000 1.209 149 V CB -0.450 31.377 31.823 0.007 0.000 0.971 149 V HN 0.723 nan 8.190 nan 0.000 0.477 150 A N 0.322 123.146 122.820 0.005 0.000 1.873 150 A HA -0.189 4.131 4.320 -0.000 0.000 0.215 150 A C 2.041 179.628 177.584 0.006 0.000 1.186 150 A CA 2.135 54.175 52.037 0.004 0.000 0.616 150 A CB -0.403 18.598 19.000 0.003 0.000 0.823 150 A HN 0.470 nan 8.150 nan 0.000 0.442 151 E N -0.223 119.981 120.200 0.006 0.000 2.152 151 E HA 0.075 4.425 4.350 -0.000 0.000 0.192 151 E C 2.141 178.746 176.600 0.008 0.000 0.983 151 E CA 1.054 57.457 56.400 0.006 0.000 0.818 151 E CB -0.394 29.309 29.700 0.004 0.000 0.758 151 E HN 0.521 nan 8.360 nan 0.000 0.467 152 A N 0.363 123.189 122.820 0.010 0.000 1.883 152 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 152 A C 2.450 180.042 177.584 0.015 0.000 1.186 152 A CA 2.063 54.108 52.037 0.012 0.000 0.624 152 A CB -1.124 17.886 19.000 0.017 0.000 0.822 152 A HN 0.252 nan 8.150 nan 0.000 0.444 153 V N -1.450 118.475 119.914 0.017 0.000 2.295 153 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 153 V C 2.045 178.150 176.094 0.019 0.000 1.049 153 V CA 2.368 64.681 62.300 0.021 0.000 1.024 153 V CB -1.224 30.610 31.823 0.019 0.000 0.648 153 V HN 0.561 nan 8.190 nan 0.000 0.447 154 K N 1.176 121.584 120.400 0.014 0.000 2.059 154 K HA -0.240 4.080 4.320 -0.000 0.000 0.212 154 K C 2.111 178.719 176.600 0.013 0.000 1.050 154 K CA 2.170 58.464 56.287 0.012 0.000 0.927 154 K CB -0.653 31.852 32.500 0.008 0.000 0.714 154 K HN 0.552 nan 8.250 nan 0.000 0.447 155 N N 0.818 119.525 118.700 0.011 0.000 2.104 155 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 155 N C 1.763 177.281 175.510 0.013 0.000 1.024 155 N CA 1.651 54.707 53.050 0.009 0.000 0.853 155 N CB -0.474 38.017 38.487 0.006 0.000 1.008 155 N HN 0.277 nan 8.380 nan 0.000 0.424 156 A N 0.927 123.757 122.820 0.018 0.000 1.874 156 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 156 A C 2.177 179.781 177.584 0.032 0.000 1.189 156 A CA 1.467 53.519 52.037 0.024 0.000 0.615 156 A CB -0.415 18.601 19.000 0.028 0.000 0.830 156 A HN 0.178 nan 8.150 nan 0.000 0.443 157 K N 0.633 121.052 120.400 0.031 0.000 2.063 157 K HA -0.058 4.262 4.320 -0.000 0.000 0.208 157 K C 1.912 178.529 176.600 0.027 0.000 1.048 157 K CA 1.851 58.158 56.287 0.033 0.000 0.928 157 K CB -0.635 31.882 32.500 0.029 0.000 0.713 157 K HN 0.328 nan 8.250 nan 0.000 0.442 158 A N -0.716 122.115 122.820 0.018 0.000 1.873 158 A HA 0.167 4.487 4.320 -0.000 0.000 0.215 158 A C 1.114 178.705 177.584 0.012 0.000 1.186 158 A CA 1.355 53.398 52.037 0.010 0.000 0.616 158 A CB -0.468 18.535 19.000 0.005 0.000 0.823 158 A HN 0.491 nan 8.150 nan 0.000 0.442 159 G N -0.491 108.322 108.800 0.020 0.000 3.265 159 G HA2 0.357 4.317 3.960 -0.000 0.000 0.236 159 G HA3 0.357 4.317 3.960 -0.000 0.000 0.236 159 G C -0.880 174.039 174.900 0.032 0.000 3.888 159 G CA -0.681 44.437 45.100 0.030 0.000 0.423 159 G HN 0.343 nan 8.290 nan 0.000 0.303 160 Q N 0.130 119.948 119.800 0.031 0.000 2.230 160 Q HA 0.640 4.980 4.340 -0.000 0.000 0.253 160 Q C 0.219 176.243 176.000 0.040 0.000 0.919 160 Q CA -0.999 54.817 55.803 0.022 0.000 0.908 160 Q CB 2.972 31.711 28.738 0.001 0.000 1.245 160 Q HN 0.679 nan 8.270 nan 0.000 0.437 161 V N -0.140 119.800 119.914 0.042 0.000 2.409 161 V HA 0.562 4.682 4.120 -0.000 0.000 0.291 161 V C -0.575 175.542 176.094 0.039 0.000 1.020 161 V CA -1.046 61.315 62.300 0.101 0.000 0.848 161 V CB 1.390 33.344 31.823 0.220 0.000 0.990 161 V HN 0.697 nan 8.190 nan 0.000 0.430 162 R N 4.569 125.111 120.500 0.071 0.000 2.221 162 R HA 0.617 4.957 4.340 -0.000 0.000 0.327 162 R C -1.221 175.177 176.300 0.164 0.000 1.033 162 R CA -0.388 55.728 56.100 0.026 0.000 0.887 162 R CB 0.840 31.167 30.300 0.045 0.000 1.057 162 R HN 0.936 nan 8.270 nan 0.000 0.455 163 Y N 1.001 121.332 120.300 0.051 0.000 2.492 163 Y HA 0.705 5.255 4.550 -0.000 0.000 0.346 163 Y C -0.723 175.210 175.900 0.054 0.000 0.997 163 Y CA -1.253 56.880 58.100 0.055 0.000 1.025 163 Y CB 1.568 40.050 38.460 0.036 0.000 1.263 163 Y HN 0.555 nan 8.280 nan 0.000 0.454 164 R N 1.316 121.990 120.500 0.289 0.000 2.764 164 R HA 0.482 4.822 4.340 -0.000 0.000 0.276 164 R C -1.979 174.453 176.300 0.221 0.000 1.021 164 R CA -1.103 55.122 56.100 0.208 0.000 0.870 164 R CB 2.294 32.674 30.300 0.133 0.000 1.293 164 R HN 1.095 nan 8.270 nan 0.000 0.469 165 N N -0.849 117.955 118.700 0.174 0.000 2.396 165 N HA 0.261 5.001 4.740 -0.000 0.000 0.275 165 N C -1.223 174.367 175.510 0.133 0.000 1.218 165 N CA -0.827 52.319 53.050 0.160 0.000 0.812 165 N CB 1.908 40.435 38.487 0.066 0.000 1.592 165 N HN 0.441 nan 8.380 nan 0.000 0.480 166 D N 1.203 121.685 120.400 0.135 0.000 2.311 166 D HA 0.126 4.766 4.640 -0.000 0.000 0.278 166 D C 0.447 176.785 176.300 0.064 0.000 1.189 166 D CA -0.207 53.845 54.000 0.086 0.000 1.117 166 D CB 0.154 40.999 40.800 0.075 0.000 1.168 166 D HN 0.546 nan 8.370 nan 0.000 0.509 167 K N -0.208 120.223 120.400 0.051 0.000 2.057 167 K HA -0.007 4.313 4.320 -0.000 0.000 0.207 167 K C 0.943 177.561 176.600 0.031 0.000 1.049 167 K CA 0.878 57.186 56.287 0.035 0.000 0.931 167 K CB -0.104 32.413 32.500 0.028 0.000 0.714 167 K HN 0.276 nan 8.250 nan 0.000 0.440 168 N N -0.522 118.199 118.700 0.034 0.000 2.483 168 N HA 0.131 4.870 4.740 -0.000 0.000 0.285 168 N C -0.136 175.387 175.510 0.022 0.000 1.210 168 N CA -0.258 52.805 53.050 0.022 0.000 0.931 168 N CB 1.557 40.053 38.487 0.014 0.000 1.220 168 N HN 0.060 nan 8.380 nan 0.000 0.542 169 G N 0.705 109.509 108.800 0.007 0.000 3.213 169 G HA2 0.268 4.228 3.960 -0.000 0.000 0.263 169 G HA3 0.268 4.228 3.960 -0.000 0.000 0.263 169 G C -0.120 174.759 174.900 -0.035 0.000 0.829 169 G CA -0.025 45.077 45.100 0.002 0.000 1.983 169 G HN 0.376 nan 8.290 nan 0.000 0.616 170 I N 1.742 122.274 120.570 -0.063 0.000 2.315 170 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 170 I C -0.655 175.239 176.117 -0.372 0.000 1.006 170 I CA -1.365 59.824 61.300 -0.186 0.000 1.265 170 I CB 0.889 38.804 38.000 -0.143 0.000 1.387 170 I HN 0.034 nan 8.210 nan 0.000 0.475 171 I N 8.492 128.851 120.570 -0.352 0.000 2.337 171 I HA 0.239 4.409 4.170 -0.000 0.000 0.285 171 I C -0.186 175.727 176.117 -0.340 0.000 1.041 171 I CA -0.424 60.719 61.300 -0.261 0.000 1.199 171 I CB 0.038 37.905 38.000 -0.221 0.000 1.370 171 I HN 0.462 nan 8.210 nan 0.000 0.470 172 H N 4.920 124.020 119.070 0.050 0.000 2.620 172 H HA 0.448 5.004 4.556 -0.000 0.000 0.313 172 H C -0.204 175.180 175.328 0.092 0.000 1.075 172 H CA -0.002 56.077 56.048 0.051 0.000 1.397 172 H CB 1.142 30.938 29.762 0.056 0.000 1.446 172 H HN 0.360 nan 8.280 nan 0.000 0.493 173 T N 2.567 117.213 114.554 0.152 0.000 3.109 173 T HA 0.121 4.471 4.350 -0.000 0.000 0.311 173 T C -0.163 174.621 174.700 0.140 0.000 1.011 173 T CA -0.860 61.340 62.100 0.167 0.000 1.026 173 T CB 1.133 70.030 68.868 0.049 0.000 1.047 173 T HN 0.448 nan 8.240 nan 0.000 0.448 174 T N 4.231 118.877 114.554 0.154 0.000 2.751 174 T HA 0.147 4.497 4.350 -0.000 0.000 0.290 174 T C 1.387 176.165 174.700 0.129 0.000 0.919 174 T CA -0.589 61.582 62.100 0.119 0.000 1.136 174 T CB 0.153 69.083 68.868 0.103 0.000 0.875 174 T HN 0.363 nan 8.240 nan 0.000 0.532 175 I N 1.554 122.196 120.570 0.120 0.000 2.585 175 I HA 0.289 4.459 4.170 -0.000 0.000 0.254 175 I C 1.574 177.821 176.117 0.218 0.000 1.129 175 I CA 0.831 62.219 61.300 0.146 0.000 1.455 175 I CB -1.291 36.782 38.000 0.121 0.000 1.111 175 I HN 0.882 nan 8.210 nan 0.000 0.433 176 G N 1.042 109.944 108.800 0.170 0.000 2.351 176 G HA2 0.149 4.109 3.960 -0.000 0.000 0.279 176 G HA3 0.149 4.109 3.960 -0.000 0.000 0.279 176 G C -1.029 173.795 174.900 -0.125 0.000 1.297 176 G CA -0.569 44.627 45.100 0.161 0.000 0.886 176 G HN 0.188 nan 8.290 nan 0.000 0.493 177 K N -0.991 119.064 120.400 -0.574 0.000 2.148 177 K HA 0.665 4.985 4.320 -0.000 0.000 0.239 177 K C 1.437 177.882 176.600 -0.258 0.000 1.018 177 K CA -0.114 55.901 56.287 -0.453 0.000 0.923 177 K CB 1.805 33.940 32.500 -0.609 0.000 1.117 177 K HN 0.938 nan 8.250 nan 0.000 0.477 178 V N -2.445 117.374 119.914 -0.159 0.000 2.809 178 V HA -0.131 3.989 4.120 -0.000 0.000 0.256 178 V C 0.903 176.967 176.094 -0.050 0.000 1.080 178 V CA 1.227 63.482 62.300 -0.076 0.000 1.102 178 V CB -0.714 31.064 31.823 -0.075 0.000 0.705 178 V HN 0.731 nan 8.190 nan 0.000 0.475 179 D N -0.048 120.295 120.400 -0.095 0.000 2.347 179 D HA 0.097 4.737 4.640 -0.000 0.000 0.213 179 D C 0.766 177.139 176.300 0.123 0.000 0.985 179 D CA 0.233 54.223 54.000 -0.017 0.000 0.879 179 D CB -0.087 40.691 40.800 -0.037 0.000 0.919 179 D HN 0.504 nan 8.370 nan 0.000 0.526 180 F N 2.241 122.190 119.950 -0.003 0.000 2.518 180 F HA 0.012 4.539 4.527 -0.000 0.000 0.359 180 F C 1.462 177.248 175.800 -0.024 0.000 1.118 180 F CA -0.647 57.349 58.000 -0.007 0.000 1.287 180 F CB 0.842 39.847 39.000 0.009 0.000 1.132 180 F HN -0.308 nan 8.300 nan 0.000 0.587 181 D N 1.626 122.114 120.400 0.147 0.000 2.377 181 D HA 0.141 4.781 4.640 -0.000 0.000 0.245 181 D C 0.923 177.238 176.300 0.024 0.000 1.196 181 D CA 0.044 54.072 54.000 0.046 0.000 0.962 181 D CB 0.986 41.781 40.800 -0.009 0.000 1.127 181 D HN 0.593 nan 8.370 nan 0.000 0.471 182 A N 1.060 123.879 122.820 -0.002 0.000 1.892 182 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 182 A C 1.617 179.186 177.584 -0.025 0.000 1.188 182 A CA 1.989 54.019 52.037 -0.012 0.000 0.631 182 A CB -0.500 18.484 19.000 -0.026 0.000 0.822 182 A HN 0.538 nan 8.150 nan 0.000 0.447 183 D N -0.761 119.610 120.400 -0.049 0.000 2.144 183 D HA -0.066 4.574 4.640 -0.000 0.000 0.200 183 D C 2.037 178.252 176.300 -0.143 0.000 0.978 183 D CA 1.353 55.305 54.000 -0.081 0.000 0.833 183 D CB -0.075 40.672 40.800 -0.088 0.000 0.961 183 D HN 0.478 nan 8.370 nan 0.000 0.470 184 K N 0.021 120.308 120.400 -0.188 0.000 2.062 184 K HA -0.009 4.311 4.320 -0.000 0.000 0.205 184 K C 2.102 178.576 176.600 -0.209 0.000 1.051 184 K CA 0.491 56.546 56.287 -0.386 0.000 0.941 184 K CB -0.082 32.186 32.500 -0.386 0.000 0.719 184 K HN 0.124 nan 8.250 nan 0.000 0.440 185 L N 1.516 122.721 121.223 -0.030 0.000 1.970 185 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 185 L C 2.633 179.523 176.870 0.034 0.000 1.071 185 L CA 1.333 56.212 54.840 0.064 0.000 0.751 185 L CB -0.633 41.487 42.059 0.101 0.000 0.889 185 L HN 0.175 nan 8.230 nan 0.000 0.432 186 K N 0.729 121.129 120.400 0.001 0.000 2.071 186 K HA -0.300 4.020 4.320 -0.000 0.000 0.217 186 K C 1.848 178.455 176.600 0.013 0.000 1.054 186 K CA 2.233 58.519 56.287 -0.001 0.000 0.937 186 K CB -0.351 32.138 32.500 -0.018 0.000 0.719 186 K HN 0.425 nan 8.250 nan 0.000 0.454 187 E N 0.021 120.224 120.200 0.005 0.000 2.070 187 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 187 E C 1.895 178.567 176.600 0.119 0.000 1.004 187 E CA 1.471 57.917 56.400 0.077 0.000 0.805 187 E CB -0.215 29.567 29.700 0.136 0.000 0.744 187 E HN 0.410 nan 8.360 nan 0.000 0.451 188 N N 0.903 119.687 118.700 0.141 0.000 2.061 188 N HA -0.191 4.549 4.740 -0.000 0.000 0.193 188 N C 2.037 177.586 175.510 0.066 0.000 1.030 188 N CA 0.997 54.111 53.050 0.107 0.000 0.856 188 N CB -0.546 38.010 38.487 0.115 0.000 1.023 188 N HN 0.183 nan 8.380 nan 0.000 0.424 189 L N 1.273 122.527 121.223 0.051 0.000 2.043 189 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 189 L C 2.155 179.037 176.870 0.021 0.000 1.075 189 L CA 1.386 56.243 54.840 0.029 0.000 0.752 189 L CB -0.559 41.511 42.059 0.019 0.000 0.891 189 L HN 0.238 nan 8.230 nan 0.000 0.432 190 E N 0.342 120.556 120.200 0.024 0.000 2.085 190 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 190 E C 2.327 178.937 176.600 0.015 0.000 0.994 190 E CA 1.225 57.635 56.400 0.016 0.000 0.801 190 E CB -0.286 29.425 29.700 0.018 0.000 0.743 190 E HN 0.537 nan 8.360 nan 0.000 0.453 191 A N 1.620 124.453 122.820 0.022 0.000 1.940 191 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 191 A C 2.160 179.763 177.584 0.032 0.000 1.176 191 A CA 0.968 53.020 52.037 0.024 0.000 0.631 191 A CB -0.450 18.566 19.000 0.027 0.000 0.814 191 A HN 0.245 nan 8.150 nan 0.000 0.446 192 L N -0.516 120.725 121.223 0.029 0.000 2.179 192 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 192 L C 2.206 179.067 176.870 -0.015 0.000 1.096 192 L CA 1.343 56.195 54.840 0.020 0.000 0.779 192 L CB -0.670 41.391 42.059 0.003 0.000 0.922 192 L HN 0.430 nan 8.230 nan 0.000 0.443 193 L N -1.072 120.143 121.223 -0.013 0.000 2.093 193 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 193 L C 2.552 179.417 176.870 -0.009 0.000 1.085 193 L CA 0.659 55.488 54.840 -0.018 0.000 0.755 193 L CB -0.554 41.500 42.059 -0.009 0.000 0.904 193 L HN 0.043 nan 8.230 nan 0.000 0.435 194 V N 0.076 119.991 119.914 0.001 0.000 2.358 194 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 194 V C 2.780 178.883 176.094 0.014 0.000 1.047 194 V CA 1.742 64.043 62.300 0.002 0.000 1.035 194 V CB -0.849 30.977 31.823 0.005 0.000 0.658 194 V HN 0.474 nan 8.190 nan 0.000 0.452 195 A N 0.009 122.855 122.820 0.042 0.000 1.883 195 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 195 A C 2.201 179.852 177.584 0.111 0.000 1.186 195 A CA 2.077 54.171 52.037 0.096 0.000 0.624 195 A CB -0.632 18.477 19.000 0.181 0.000 0.822 195 A HN 0.516 nan 8.150 nan 0.000 0.444 196 L N -1.083 120.173 121.223 0.056 0.000 2.083 196 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 196 L C 2.552 179.436 176.870 0.023 0.000 1.083 196 L CA 1.743 56.605 54.840 0.037 0.000 0.752 196 L CB -0.399 41.631 42.059 -0.048 0.000 0.899 196 L HN 0.350 nan 8.230 nan 0.000 0.433 197 K N 0.075 120.462 120.400 -0.023 0.000 2.103 197 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 197 K C 2.073 178.601 176.600 -0.120 0.000 1.052 197 K CA 0.902 57.126 56.287 -0.106 0.000 0.945 197 K CB 0.002 32.441 32.500 -0.102 0.000 0.722 197 K HN 0.235 nan 8.250 nan 0.000 0.443 198 K N 0.961 121.332 120.400 -0.048 0.000 2.015 198 K HA -0.151 4.169 4.320 -0.000 0.000 0.216 198 K C 1.199 177.774 176.600 -0.042 0.000 1.052 198 K CA 1.367 57.632 56.287 -0.038 0.000 0.937 198 K CB -0.345 32.154 32.500 -0.001 0.000 0.719 198 K HN 0.121 nan 8.250 nan 0.000 0.446 199 A N 1.905 124.720 122.820 -0.009 0.000 2.272 199 A HA 0.320 4.640 4.320 -0.000 0.000 0.275 199 A C -0.124 177.460 177.584 -0.000 0.000 1.096 199 A CA -0.354 51.686 52.037 0.005 0.000 0.822 199 A CB 0.441 19.463 19.000 0.036 0.000 1.088 199 A HN 0.348 nan 8.150 nan 0.000 0.495 200 K N -0.396 120.025 120.400 0.035 0.000 2.536 200 K HA 0.625 4.945 4.320 -0.000 0.000 0.269 200 K C -3.180 173.478 176.600 0.097 0.000 0.965 200 K CA -1.478 54.869 56.287 0.100 0.000 0.860 200 K CB 2.288 34.864 32.500 0.126 0.000 1.423 200 K HN 0.302 nan 8.250 nan 0.000 0.438 201 P HA 0.078 nan 4.420 nan 0.000 0.223 201 P C -0.770 176.568 177.300 0.063 0.000 1.878 201 P CA -0.219 62.925 63.100 0.074 0.000 1.038 201 P CB -0.013 31.729 31.700 0.070 0.000 1.774 202 T N -2.797 111.796 114.554 0.064 0.000 4.131 202 T HA -0.236 4.114 4.350 -0.000 0.000 0.347 202 T C -0.274 174.458 174.700 0.053 0.000 0.755 202 T CA 0.769 62.900 62.100 0.052 0.000 1.936 202 T CB -3.073 65.815 68.868 0.034 0.000 1.861 202 T HN 0.477 nan 8.240 nan 0.000 0.863 203 Q N -0.033 119.816 119.800 0.081 0.000 2.275 203 Q HA 0.685 5.025 4.340 -0.000 0.000 0.266 203 Q C -0.515 175.550 176.000 0.108 0.000 1.002 203 Q CA -0.292 55.547 55.803 0.060 0.000 0.761 203 Q CB 2.334 31.087 28.738 0.026 0.000 1.255 203 Q HN 0.713 nan 8.270 nan 0.000 0.446 204 A N 3.603 126.467 122.820 0.074 0.000 2.273 204 A HA 0.675 4.995 4.320 -0.000 0.000 0.320 204 A C -0.642 176.978 177.584 0.059 0.000 1.358 204 A CA -0.352 51.749 52.037 0.107 0.000 0.910 204 A CB 0.350 19.393 19.000 0.071 0.000 1.159 204 A HN 0.437 nan 8.150 nan 0.000 0.526 205 K N 0.865 121.314 120.400 0.082 0.000 2.430 205 K HA 0.594 4.914 4.320 -0.000 0.000 0.268 205 K C 0.778 177.394 176.600 0.026 0.000 1.043 205 K CA -0.165 56.072 56.287 -0.084 0.000 0.899 205 K CB 1.579 33.801 32.500 -0.463 0.000 1.472 205 K HN 0.505 nan 8.250 nan 0.000 0.451 206 G N -0.467 108.305 108.800 -0.046 0.000 2.944 206 G HA2 0.305 4.265 3.960 -0.000 0.000 0.220 206 G HA3 0.305 4.265 3.960 -0.000 0.000 0.220 206 G C -0.371 174.556 174.900 0.045 0.000 1.100 206 G CA 0.144 45.267 45.100 0.039 0.000 0.780 206 G HN 0.126 nan 8.290 nan 0.000 0.539 207 V N -0.599 119.245 119.914 -0.117 0.000 2.971 207 V HA 0.533 4.653 4.120 -0.000 0.000 0.309 207 V C -0.828 175.089 176.094 -0.295 0.000 1.130 207 V CA -0.647 61.615 62.300 -0.062 0.000 0.964 207 V CB 2.013 33.797 31.823 -0.065 0.000 1.029 207 V HN 0.270 nan 8.190 nan 0.000 0.427 208 Y N 2.781 123.075 120.300 -0.010 0.000 2.710 208 Y HA 0.549 5.099 4.550 -0.000 0.000 0.278 208 Y C 0.087 175.974 175.900 -0.021 0.000 1.014 208 Y CA -0.130 57.963 58.100 -0.011 0.000 1.227 208 Y CB 1.052 39.508 38.460 -0.006 0.000 1.408 208 Y HN 0.374 nan 8.280 nan 0.000 0.580 209 I N -0.349 120.281 120.570 0.099 0.000 2.827 209 I HA 0.369 4.539 4.170 -0.000 0.000 0.298 209 I C -0.596 175.529 176.117 0.013 0.000 1.235 209 I CA -0.688 60.635 61.300 0.039 0.000 1.021 209 I CB 2.744 40.761 38.000 0.029 0.000 1.259 209 I HN -0.112 nan 8.210 nan 0.000 0.427 210 K N 1.984 122.380 120.400 -0.008 0.000 2.712 210 K HA 0.302 4.622 4.320 -0.000 0.000 0.311 210 K C -0.452 176.140 176.600 -0.013 0.000 1.218 210 K CA -0.849 55.431 56.287 -0.011 0.000 0.987 210 K CB 0.368 32.857 32.500 -0.018 0.000 3.372 210 K HN 0.350 nan 8.250 nan 0.000 1.126 211 K N 2.888 123.278 120.400 -0.017 0.000 2.349 211 K HA 0.192 4.512 4.320 -0.000 0.000 0.289 211 K C -1.049 175.539 176.600 -0.019 0.000 1.064 211 K CA -0.121 56.159 56.287 -0.013 0.000 0.947 211 K CB 0.625 33.119 32.500 -0.011 0.000 1.007 211 K HN 0.115 nan 8.250 nan 0.000 0.478 212 V N 3.912 123.820 119.914 -0.011 0.000 2.350 212 V HA 0.175 4.295 4.120 -0.000 0.000 0.276 212 V C -0.004 176.093 176.094 0.006 0.000 1.028 212 V CA -0.471 61.821 62.300 -0.014 0.000 0.860 212 V CB 1.147 32.964 31.823 -0.010 0.000 0.990 212 V HN 0.819 nan 8.190 nan 0.000 0.453 213 S N 5.441 121.146 115.700 0.009 0.000 2.578 213 S HA 0.816 5.286 4.470 -0.000 0.000 0.301 213 S C -0.864 173.760 174.600 0.039 0.000 1.091 213 S CA -0.600 57.619 58.200 0.032 0.000 1.032 213 S CB 1.388 64.611 63.200 0.038 0.000 1.064 213 S HN 0.667 nan 8.310 nan 0.000 0.508 214 I N 2.271 122.871 120.570 0.050 0.000 2.619 214 I HA 0.610 4.780 4.170 -0.000 0.000 0.292 214 I C -1.305 174.841 176.117 0.049 0.000 1.100 214 I CA -0.014 61.315 61.300 0.048 0.000 1.043 214 I CB 2.050 40.073 38.000 0.039 0.000 1.239 214 I HN 0.713 nan 8.210 nan 0.000 0.420 215 S N 3.528 119.257 115.700 0.049 0.000 2.550 215 S HA 0.548 5.018 4.470 -0.000 0.000 0.270 215 S C -0.927 173.687 174.600 0.023 0.000 1.145 215 S CA -0.538 57.686 58.200 0.039 0.000 0.852 215 S CB 2.178 65.412 63.200 0.057 0.000 1.119 215 S HN 0.678 nan 8.310 nan 0.000 0.465 216 T N 0.170 114.727 114.554 0.004 0.000 2.916 216 T HA 0.460 4.810 4.350 -0.000 0.000 0.292 216 T C 1.135 175.826 174.700 -0.015 0.000 1.055 216 T CA -0.359 61.733 62.100 -0.014 0.000 1.009 216 T CB 1.337 70.183 68.868 -0.036 0.000 1.118 216 T HN 0.505 nan 8.240 nan 0.000 0.497 217 T N 2.614 117.162 114.554 -0.009 0.000 2.720 217 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 217 T C 1.431 176.149 174.700 0.029 0.000 1.037 217 T CA 1.332 63.453 62.100 0.035 0.000 1.144 217 T CB -0.082 68.870 68.868 0.141 0.000 0.864 217 T HN 0.476 nan 8.240 nan 0.000 0.444 218 M N -0.878 118.693 119.600 -0.049 0.000 2.139 218 M HA 0.301 4.781 4.480 -0.000 0.000 0.343 218 M C 1.253 177.510 176.300 -0.072 0.000 0.886 218 M CA -0.025 55.245 55.300 -0.050 0.000 1.134 218 M CB -0.300 32.235 32.600 -0.109 0.000 2.064 218 M HN 0.161 nan 8.290 nan 0.000 0.699 219 G N 0.475 109.219 108.800 -0.093 0.000 2.621 219 G HA2 0.555 4.515 3.960 -0.000 0.000 0.271 219 G HA3 0.555 4.515 3.960 -0.000 0.000 0.271 219 G C 0.408 175.286 174.900 -0.036 0.000 1.236 219 G CA 0.286 45.345 45.100 -0.068 0.000 0.958 219 G HN 0.319 nan 8.290 nan 0.000 0.512 220 A N -0.781 122.027 122.820 -0.021 0.000 3.754 220 A HA 0.899 5.218 4.320 -0.000 0.000 0.165 220 A C 0.872 178.460 177.584 0.006 0.000 1.775 220 A CA 0.654 52.690 52.037 -0.002 0.000 1.457 220 A CB -0.179 18.826 19.000 0.008 0.000 1.597 220 A HN 1.986 nan 8.150 nan 0.000 0.658 221 G N -3.214 105.600 108.800 0.023 0.000 2.550 221 G HA2 0.617 4.577 3.960 -0.000 0.000 0.293 221 G HA3 0.617 4.577 3.960 -0.000 0.000 0.293 221 G C -1.231 173.704 174.900 0.058 0.000 1.402 221 G CA 0.202 45.323 45.100 0.035 0.000 0.784 221 G HN 1.679 nan 8.290 nan 0.000 0.482 222 V N -2.975 116.983 119.914 0.074 0.000 3.206 222 V HA 0.980 5.100 4.120 -0.000 0.000 0.305 222 V C 0.048 176.207 176.094 0.107 0.000 1.257 222 V CA -0.743 61.634 62.300 0.127 0.000 1.057 222 V CB 1.113 33.037 31.823 0.169 0.000 1.075 222 V HN 2.098 nan 8.190 nan 0.000 0.443 223 A N 0.638 123.533 122.820 0.125 0.000 2.356 223 A HA 0.936 5.256 4.320 -0.000 0.000 0.323 223 A C -0.511 177.142 177.584 0.114 0.000 1.119 223 A CA -0.793 51.295 52.037 0.084 0.000 0.790 223 A CB 1.728 20.753 19.000 0.041 0.000 1.273 223 A HN 1.291 nan 8.150 nan 0.000 0.452 224 V N 1.475 121.435 119.914 0.077 0.000 2.743 224 V HA 0.146 4.266 4.120 -0.000 0.000 0.301 224 V C 0.931 177.052 176.094 0.045 0.000 1.057 224 V CA -0.352 61.993 62.300 0.074 0.000 1.006 224 V CB 1.178 33.031 31.823 0.050 0.000 1.024 224 V HN 1.019 nan 8.190 nan 0.000 0.473 225 D N 1.309 121.734 120.400 0.041 0.000 2.106 225 D HA -0.112 4.528 4.640 -0.000 0.000 0.191 225 D C 0.545 176.852 176.300 0.011 0.000 0.997 225 D CA 1.740 55.749 54.000 0.016 0.000 0.834 225 D CB 0.383 41.192 40.800 0.016 0.000 0.956 225 D HN 0.648 nan 8.370 nan 0.000 0.448 226 Q N -2.780 117.029 119.800 0.015 0.000 2.633 226 Q HA 0.541 4.881 4.340 -0.000 0.000 0.289 226 Q C -1.212 174.795 176.000 0.012 0.000 0.940 226 Q CA -0.403 55.405 55.803 0.009 0.000 0.785 226 Q CB 2.630 31.371 28.738 0.006 0.000 1.467 226 Q HN 0.039 nan 8.270 nan 0.000 0.401 227 A N -0.360 122.464 122.820 0.006 0.000 2.654 227 A HA 0.329 4.649 4.320 -0.000 0.000 0.203 227 A C 0.740 178.325 177.584 0.002 0.000 1.306 227 A CA 0.529 52.570 52.037 0.006 0.000 1.041 227 A CB 0.203 19.208 19.000 0.007 0.000 1.217 227 A HN 0.727 nan 8.150 nan 0.000 0.510 228 G N -0.464 108.336 108.800 0.000 0.000 3.042 228 G HA2 0.417 4.377 3.960 -0.000 0.000 0.212 228 G HA3 0.417 4.377 3.960 -0.000 0.000 0.212 228 G C 0.672 175.579 174.900 0.011 0.000 1.166 228 G CA 0.756 45.858 45.100 0.002 0.000 0.767 228 G HN 0.397 nan 8.290 nan 0.000 0.546 229 L N -0.457 120.772 121.223 0.010 0.000 3.695 229 L HA 0.282 4.622 4.340 -0.000 0.000 0.349 229 L C 0.755 177.631 176.870 0.010 0.000 1.304 229 L CA 0.039 54.886 54.840 0.012 0.000 1.078 229 L CB 0.982 43.047 42.059 0.010 0.000 1.440 229 L HN 0.048 nan 8.230 nan 0.000 0.620 230 S N -0.173 115.532 115.700 0.009 0.000 2.904 230 S HA 0.553 5.023 4.470 -0.000 0.000 0.260 230 S C 0.520 175.125 174.600 0.009 0.000 1.000 230 S CA 0.318 58.523 58.200 0.009 0.000 1.274 230 S CB 1.191 64.397 63.200 0.010 0.000 1.196 230 S HN 0.435 nan 8.310 nan 0.000 0.678 231 A N 1.397 124.222 122.820 0.008 0.000 6.500 231 A HA -0.069 4.251 4.320 -0.000 0.000 0.250 231 A C 0.072 177.660 177.584 0.007 0.000 2.143 231 A CA 0.458 52.499 52.037 0.007 0.000 0.705 231 A CB -1.387 17.616 19.000 0.007 0.000 1.015 231 A HN 0.639 nan 8.150 nan 0.000 0.374 232 S N -0.929 114.775 115.700 0.006 0.000 2.502 232 S HA 0.601 5.071 4.470 -0.000 0.000 0.304 232 S C 0.163 174.765 174.600 0.003 0.000 1.097 232 S CA 0.108 58.312 58.200 0.006 0.000 1.045 232 S CB 1.603 64.806 63.200 0.006 0.000 1.019 232 S HN 2.150 nan 8.310 nan 0.000 0.481 233 V N 0.614 120.529 119.914 0.002 0.000 3.047 233 V HA 0.381 4.501 4.120 -0.000 0.000 0.374 233 V C -0.011 176.080 176.094 -0.005 0.000 1.399 233 V CA -0.718 61.581 62.300 -0.001 0.000 1.251 233 V CB -0.908 30.916 31.823 0.001 0.000 1.228 233 V HN 0.731 nan 8.190 nan 0.000 0.589 234 N N 0.000 118.695 118.700 -0.008 0.000 1.763 234 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 234 N CA 0.000 53.041 53.050 -0.014 0.000 0.885 234 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 234 N HN 0.000 nan 8.380 nan 0.000 0.667