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 1vgu_1_B DATA FIRST_RESID 8 DATA SEQUENCE VCAVVPAXXX XXXXXXXXXX XXXXXXXQTI LEHSVHALLA HPRVKRVVIA DATA SEQUENCE ISPGDSRFAQ LXXXXXXQIT VVDGGDERAD SVLAGLKAAG DAQWVLVHDA DATA SEQUENCE ARPCLHQDDL ARLLALSETS RTGGILAAPV RDTMKRAEPG KNAIAHTVDR DATA SEQUENCE NGLWHALTPQ FFPRELLHDC LTRALNEGAT ITDEASALEY CGFHPQLVEG DATA SEQUENCE RADNIKVTRP EDLALAEFYL TR 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.204 176.094 0.183 0.000 1.182 8 V CA 0.000 62.452 62.300 0.254 0.000 1.235 8 V CB 0.000 32.019 31.823 0.326 0.000 1.184 9 C N 3.871 123.282 119.300 0.185 0.000 2.349 9 C HA 0.982 5.442 4.460 -0.000 0.000 0.361 9 C C 0.546 175.618 174.990 0.136 0.000 1.189 9 C CA 0.448 59.545 59.018 0.130 0.000 2.155 9 C CB 1.129 28.932 27.740 0.105 0.000 2.336 9 C HN 1.417 nan 8.230 nan 0.000 0.540 10 A N 3.186 126.064 122.820 0.097 0.000 2.343 10 A HA 0.720 5.040 4.320 -0.000 0.000 0.308 10 A C -1.189 176.445 177.584 0.084 0.000 1.092 10 A CA -0.322 51.769 52.037 0.090 0.000 0.751 10 A CB 1.135 20.166 19.000 0.050 0.000 1.203 10 A HN 0.870 nan 8.150 nan 0.000 0.452 11 V N 2.359 122.333 119.914 0.101 0.000 2.513 11 V HA 0.591 4.711 4.120 -0.000 0.000 0.299 11 V C -0.529 175.620 176.094 0.093 0.000 1.035 11 V CA -0.491 61.860 62.300 0.084 0.000 0.889 11 V CB 1.789 33.662 31.823 0.084 0.000 0.988 11 V HN 0.656 nan 8.190 nan 0.000 0.440 12 V N 5.956 125.909 119.914 0.066 0.000 2.445 12 V HA 0.329 4.448 4.120 -0.000 0.000 0.283 12 V C -2.636 173.473 176.094 0.025 0.000 1.014 12 V CA -1.685 60.658 62.300 0.071 0.000 0.852 12 V CB 1.779 33.655 31.823 0.088 0.000 1.021 12 V HN 0.743 nan 8.190 nan 0.000 0.435 13 P HA 0.414 nan 4.420 nan 0.000 0.266 13 P C -0.245 177.048 177.300 -0.011 0.000 1.215 13 P CA 0.548 63.646 63.100 -0.004 0.000 0.763 13 P CB 0.962 32.664 31.700 0.003 0.000 0.806 36 T N 1.146 115.753 114.554 0.088 0.000 3.584 36 T HA 0.377 4.727 4.350 -0.000 0.000 0.259 36 T C 0.841 175.609 174.700 0.113 0.000 1.009 36 T CA -0.066 62.080 62.100 0.077 0.000 1.103 36 T CB -0.111 68.775 68.868 0.029 0.000 1.099 36 T HN 0.366 nan 8.240 nan 0.000 0.539 37 I N 0.534 121.207 120.570 0.173 0.000 2.248 37 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 37 I C 2.401 178.643 176.117 0.208 0.000 1.107 37 I CA 0.977 62.429 61.300 0.252 0.000 1.373 37 I CB -0.241 37.861 38.000 0.171 0.000 1.055 37 I HN 0.338 nan 8.210 nan 0.000 0.418 38 L N 1.168 122.482 121.223 0.151 0.000 2.054 38 L HA -0.320 4.019 4.340 -0.000 0.000 0.220 38 L C 2.441 179.404 176.870 0.154 0.000 1.081 38 L CA 2.052 56.983 54.840 0.152 0.000 0.780 38 L CB -0.722 41.429 42.059 0.152 0.000 0.893 38 L HN 0.291 nan 8.230 nan 0.000 0.438 39 E N -1.871 118.385 120.200 0.093 0.000 2.110 39 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 39 E C 2.080 178.745 176.600 0.107 0.000 0.988 39 E CA 1.203 57.660 56.400 0.094 0.000 0.804 39 E CB -0.276 29.358 29.700 -0.109 0.000 0.745 39 E HN 0.674 nan 8.360 nan 0.000 0.458 40 H N 0.449 119.576 119.070 0.096 0.000 2.293 40 H HA -0.017 4.539 4.556 -0.000 0.000 0.300 40 H C 2.508 177.895 175.328 0.099 0.000 1.082 40 H CA 1.444 57.535 56.048 0.072 0.000 1.308 40 H CB -0.251 29.541 29.762 0.049 0.000 1.375 40 H HN 0.052 nan 8.280 nan 0.000 0.495 41 S N 0.312 116.159 115.700 0.245 0.000 2.374 41 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 41 S C 2.591 177.224 174.600 0.055 0.000 1.037 41 S CA 1.389 59.688 58.200 0.165 0.000 1.024 41 S CB -0.454 62.912 63.200 0.276 0.000 0.861 41 S HN 0.116 nan 8.310 nan 0.000 0.456 42 V N 1.223 121.208 119.914 0.117 0.000 2.323 42 V HA -0.148 3.972 4.120 -0.000 0.000 0.244 42 V C 2.031 178.140 176.094 0.025 0.000 1.041 42 V CA 1.829 64.165 62.300 0.060 0.000 1.025 42 V CB -0.922 30.950 31.823 0.083 0.000 0.656 42 V HN 0.443 nan 8.190 nan 0.000 0.451 43 H N 0.342 119.418 119.070 0.010 0.000 2.489 43 H HA -0.052 4.504 4.556 -0.000 0.000 0.295 43 H C 2.144 177.477 175.328 0.008 0.000 1.082 43 H CA 1.515 57.569 56.048 0.009 0.000 1.295 43 H CB -0.253 29.515 29.762 0.010 0.000 1.380 43 H HN 0.457 nan 8.280 nan 0.000 0.548 44 A N 0.002 122.879 122.820 0.095 0.000 1.975 44 A HA 0.010 4.329 4.320 -0.000 0.000 0.215 44 A C 2.205 179.768 177.584 -0.034 0.000 1.170 44 A CA 0.607 52.661 52.037 0.029 0.000 0.656 44 A CB -0.350 18.644 19.000 -0.011 0.000 0.821 44 A HN 0.312 nan 8.150 nan 0.000 0.449 45 L N -0.626 120.546 121.223 -0.085 0.000 2.056 45 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 45 L C 2.428 179.282 176.870 -0.026 0.000 1.078 45 L CA 0.974 55.754 54.840 -0.101 0.000 0.749 45 L CB -0.540 41.452 42.059 -0.111 0.000 0.901 45 L HN 0.318 nan 8.230 nan 0.000 0.433 46 L N -0.263 120.939 121.223 -0.034 0.000 2.156 46 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 46 L C 2.781 179.651 176.870 -0.001 0.000 1.095 46 L CA 0.698 55.517 54.840 -0.036 0.000 0.770 46 L CB -0.690 41.294 42.059 -0.125 0.000 0.914 46 L HN 0.217 nan 8.230 nan 0.000 0.439 47 A N -1.044 121.788 122.820 0.021 0.000 2.204 47 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 47 A C 0.874 178.483 177.584 0.042 0.000 1.165 47 A CA 1.055 53.116 52.037 0.040 0.000 0.671 47 A CB -1.028 18.009 19.000 0.062 0.000 0.792 47 A HN 0.463 nan 8.150 nan 0.000 0.473 48 H N -0.886 118.157 119.070 -0.046 0.000 2.481 48 H HA 0.362 4.918 4.556 -0.000 0.000 0.339 48 H C -1.329 173.972 175.328 -0.044 0.000 1.131 48 H CA -1.534 54.482 56.048 -0.053 0.000 1.301 48 H CB 1.409 31.123 29.762 -0.079 0.000 1.476 48 H HN -0.028 nan 8.280 nan 0.000 0.529 49 P HA -0.103 nan 4.420 nan 0.000 0.217 49 P C 1.180 178.408 177.300 -0.120 0.000 1.154 49 P CA 0.935 63.873 63.100 -0.269 0.000 0.841 49 P CB 0.334 31.852 31.700 -0.303 0.000 0.790 50 R N 0.781 121.235 120.500 -0.078 0.000 2.339 50 R HA 0.069 4.409 4.340 -0.000 0.000 0.199 50 R C 0.777 177.199 176.300 0.204 0.000 1.018 50 R CA 0.297 56.492 56.100 0.158 0.000 1.036 50 R CB -0.686 29.778 30.300 0.273 0.000 0.899 50 R HN 0.081 nan 8.270 nan 0.000 0.473 51 V N 0.703 120.742 119.914 0.209 0.000 2.192 51 V HA 0.308 4.428 4.120 -0.000 0.000 0.264 51 V C 1.244 177.376 176.094 0.065 0.000 1.155 51 V CA 0.331 62.702 62.300 0.118 0.000 1.005 51 V CB 0.315 32.195 31.823 0.094 0.000 1.201 51 V HN 0.316 nan 8.190 nan 0.000 0.468 52 K N 3.275 123.711 120.400 0.060 0.000 2.089 52 K HA -0.049 4.271 4.320 -0.000 0.000 0.210 52 K C 1.107 177.724 176.600 0.029 0.000 1.048 52 K CA 2.148 58.458 56.287 0.038 0.000 0.926 52 K CB -0.245 32.282 32.500 0.044 0.000 0.714 52 K HN 1.005 nan 8.250 nan 0.000 0.448 53 R N -3.126 117.397 120.500 0.038 0.000 2.710 53 R HA 0.653 4.993 4.340 -0.000 0.000 0.270 53 R C -1.849 174.473 176.300 0.036 0.000 1.021 53 R CA -0.808 55.310 56.100 0.031 0.000 0.889 53 R CB 1.558 31.879 30.300 0.035 0.000 1.243 53 R HN -0.084 nan 8.270 nan 0.000 0.464 54 V N 2.032 121.965 119.914 0.031 0.000 2.349 54 V HA 0.243 4.363 4.120 -0.000 0.000 0.284 54 V C -0.354 175.770 176.094 0.051 0.000 1.014 54 V CA -0.821 61.503 62.300 0.039 0.000 0.826 54 V CB 1.662 33.499 31.823 0.025 0.000 1.009 54 V HN 0.549 nan 8.190 nan 0.000 0.431 55 V N 6.542 126.487 119.914 0.051 0.000 2.427 55 V HA 0.328 4.448 4.120 -0.000 0.000 0.268 55 V C 0.441 176.553 176.094 0.030 0.000 1.046 55 V CA -0.101 62.226 62.300 0.044 0.000 0.970 55 V CB 0.704 32.551 31.823 0.041 0.000 1.001 55 V HN 0.543 nan 8.190 nan 0.000 0.476 56 I N 3.402 123.979 120.570 0.011 0.000 3.210 56 I HA 0.840 5.009 4.170 -0.000 0.000 0.316 56 I C 0.432 176.480 176.117 -0.114 0.000 1.067 56 I CA -0.757 60.511 61.300 -0.053 0.000 1.047 56 I CB 1.325 39.255 38.000 -0.116 0.000 1.352 56 I HN 0.642 nan 8.210 nan 0.000 0.565 57 A N 1.069 123.782 122.820 -0.178 0.000 2.488 57 A HA 0.837 5.157 4.320 -0.000 0.000 0.298 57 A C -0.814 176.632 177.584 -0.230 0.000 1.044 57 A CA -0.349 51.590 52.037 -0.162 0.000 0.693 57 A CB 1.615 20.566 19.000 -0.081 0.000 1.272 57 A HN 0.958 nan 8.150 nan 0.000 0.402 58 I N 1.362 121.803 120.570 -0.215 0.000 2.512 58 I HA 0.756 4.926 4.170 -0.000 0.000 0.287 58 I C 0.429 176.487 176.117 -0.098 0.000 1.069 58 I CA -0.353 60.829 61.300 -0.198 0.000 1.056 58 I CB 0.823 38.646 38.000 -0.295 0.000 1.229 58 I HN 1.236 nan 8.210 nan 0.000 0.429 59 S N 4.921 120.582 115.700 -0.066 0.000 2.596 59 S HA 0.629 5.099 4.470 -0.000 0.000 0.260 59 S C -2.230 172.357 174.600 -0.022 0.000 1.336 59 S CA -0.700 57.478 58.200 -0.037 0.000 0.993 59 S CB -0.154 63.030 63.200 -0.026 0.000 0.923 59 S HN 0.742 nan 8.310 nan 0.000 0.567 60 P HA 0.295 nan 4.420 nan 0.000 0.271 60 P C 0.481 177.784 177.300 0.005 0.000 1.238 60 P CA 0.764 63.864 63.100 -0.001 0.000 0.794 60 P CB -0.213 31.486 31.700 -0.001 0.000 0.959 61 G N 0.669 109.476 108.800 0.012 0.000 2.354 61 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.278 61 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.278 61 G C -0.582 174.332 174.900 0.023 0.000 0.953 61 G CA 0.175 45.286 45.100 0.017 0.000 1.346 61 G HN 0.690 nan 8.290 nan 0.000 0.467 62 D N 0.138 120.559 120.400 0.035 0.000 2.318 62 D HA 0.396 5.035 4.640 -0.000 0.000 0.233 62 D C 1.130 177.480 176.300 0.082 0.000 1.348 62 D CA 0.165 54.196 54.000 0.052 0.000 0.983 62 D CB 0.434 41.256 40.800 0.037 0.000 1.416 62 D HN 0.360 nan 8.370 nan 0.000 0.558 63 S N 2.674 118.419 115.700 0.073 0.000 2.492 63 S HA 0.045 4.515 4.470 -0.000 0.000 0.218 63 S C 1.744 176.396 174.600 0.086 0.000 1.016 63 S CA -0.046 58.198 58.200 0.074 0.000 0.916 63 S CB 0.206 63.434 63.200 0.047 0.000 0.791 63 S HN 0.349 nan 8.310 nan 0.000 0.513 64 R N 0.615 121.172 120.500 0.094 0.000 2.094 64 R HA -0.075 4.265 4.340 -0.000 0.000 0.239 64 R C 1.979 178.354 176.300 0.125 0.000 1.137 64 R CA 1.818 57.975 56.100 0.094 0.000 0.943 64 R CB -0.910 29.449 30.300 0.098 0.000 0.850 64 R HN 0.435 nan 8.270 nan 0.000 0.433 65 F N 1.668 121.628 119.950 0.017 0.000 2.085 65 F HA -0.297 4.230 4.527 -0.000 0.000 0.299 65 F C 2.261 178.070 175.800 0.016 0.000 1.096 65 F CA 1.638 59.649 58.000 0.018 0.000 1.227 65 F CB -0.586 38.426 39.000 0.019 0.000 0.983 65 F HN 0.066 nan 8.300 nan 0.000 0.482 66 A N -0.737 122.045 122.820 -0.064 0.000 2.125 66 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 66 A C 2.086 179.578 177.584 -0.154 0.000 1.156 66 A CA 1.564 53.506 52.037 -0.158 0.000 0.671 66 A CB -0.667 18.319 19.000 -0.022 0.000 0.794 66 A HN 0.658 nan 8.150 nan 0.000 0.459 67 Q N -0.878 118.860 119.800 -0.105 0.000 2.163 67 Q HA 0.137 4.477 4.340 -0.000 0.000 0.198 67 Q C 1.519 177.457 176.000 -0.103 0.000 0.954 67 Q CA 0.693 56.451 55.803 -0.075 0.000 0.851 67 Q CB -0.602 28.119 28.738 -0.030 0.000 0.928 67 Q HN 0.654 nan 8.270 nan 0.000 0.459 76 I N 1.443 122.027 120.570 0.023 0.000 2.336 76 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 76 I C 0.313 176.478 176.117 0.080 0.000 0.991 76 I CA 0.317 61.652 61.300 0.058 0.000 1.227 76 I CB 1.671 39.711 38.000 0.067 0.000 1.366 76 I HN -0.070 nan 8.210 nan 0.000 0.466 77 T N 4.899 119.510 114.554 0.095 0.000 2.910 77 T HA 0.943 5.293 4.350 -0.000 0.000 0.287 77 T C -0.438 174.333 174.700 0.118 0.000 1.050 77 T CA -0.625 61.530 62.100 0.091 0.000 1.011 77 T CB 1.874 70.777 68.868 0.058 0.000 1.195 77 T HN 0.465 nan 8.240 nan 0.000 0.540 78 V N 0.751 120.722 119.914 0.095 0.000 2.760 78 V HA 0.875 4.995 4.120 -0.000 0.000 0.309 78 V C -0.451 175.651 176.094 0.015 0.000 1.077 78 V CA -1.141 61.194 62.300 0.060 0.000 0.910 78 V CB 1.972 33.890 31.823 0.159 0.000 1.008 78 V HN 0.913 nan 8.190 nan 0.000 0.424 79 V N 0.469 120.363 119.914 -0.034 0.000 2.962 79 V HA 0.734 4.854 4.120 -0.000 0.000 0.313 79 V C -0.628 175.439 176.094 -0.045 0.000 1.099 79 V CA -0.872 61.414 62.300 -0.023 0.000 0.971 79 V CB 2.033 33.847 31.823 -0.015 0.000 1.028 79 V HN 0.860 nan 8.190 nan 0.000 0.430 80 D N 2.612 122.997 120.400 -0.026 0.000 2.352 80 D HA 0.389 5.029 4.640 -0.000 0.000 0.245 80 D C 0.666 176.948 176.300 -0.031 0.000 1.224 80 D CA 0.679 54.662 54.000 -0.029 0.000 0.879 80 D CB 1.215 42.007 40.800 -0.013 0.000 1.057 80 D HN 1.048 nan 8.370 nan 0.000 0.491 81 G N 2.140 110.913 108.800 -0.045 0.000 2.716 81 G HA2 0.403 4.363 3.960 -0.000 0.000 0.251 81 G HA3 0.403 4.363 3.960 -0.000 0.000 0.251 81 G C 0.582 175.465 174.900 -0.028 0.000 1.224 81 G CA -0.059 45.018 45.100 -0.038 0.000 0.891 81 G HN 0.450 nan 8.290 nan 0.000 0.561 82 G N -1.625 107.160 108.800 -0.026 0.000 2.695 82 G HA2 0.407 4.366 3.960 -0.000 0.000 0.213 82 G HA3 0.407 4.366 3.960 -0.000 0.000 0.213 82 G C 0.272 175.158 174.900 -0.023 0.000 1.406 82 G CA 0.032 45.118 45.100 -0.024 0.000 1.049 82 G HN 0.426 nan 8.290 nan 0.000 0.573 83 D N -0.403 119.983 120.400 -0.023 0.000 2.338 83 D HA 0.078 4.717 4.640 -0.000 0.000 0.224 83 D C 0.443 176.729 176.300 -0.024 0.000 0.967 83 D CA 0.616 54.603 54.000 -0.021 0.000 0.896 83 D CB 0.344 41.132 40.800 -0.020 0.000 1.028 83 D HN 0.221 nan 8.370 nan 0.000 0.493 84 E N 1.055 121.238 120.200 -0.028 0.000 2.283 84 E HA 0.150 4.499 4.350 -0.000 0.000 0.267 84 E C 1.080 177.663 176.600 -0.029 0.000 1.045 84 E CA -0.322 56.059 56.400 -0.031 0.000 0.884 84 E CB 1.816 31.492 29.700 -0.039 0.000 1.106 84 E HN -0.001 nan 8.360 nan 0.000 0.408 85 R N 1.609 122.093 120.500 -0.027 0.000 2.080 85 R HA -0.196 4.144 4.340 -0.000 0.000 0.236 85 R C 1.777 178.062 176.300 -0.025 0.000 1.137 85 R CA 1.971 58.058 56.100 -0.021 0.000 0.943 85 R CB -0.366 29.923 30.300 -0.017 0.000 0.846 85 R HN 0.555 nan 8.270 nan 0.000 0.431 86 A N 1.083 123.881 122.820 -0.036 0.000 2.024 86 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 86 A C 1.467 179.022 177.584 -0.048 0.000 1.164 86 A CA 1.988 53.996 52.037 -0.047 0.000 0.643 86 A CB -0.476 18.486 19.000 -0.063 0.000 0.806 86 A HN 0.511 nan 8.150 nan 0.000 0.451 87 D N 0.113 120.488 120.400 -0.042 0.000 2.084 87 D HA -0.031 4.609 4.640 -0.000 0.000 0.196 87 D C 2.545 178.827 176.300 -0.030 0.000 0.985 87 D CA 1.850 55.827 54.000 -0.039 0.000 0.826 87 D CB -0.776 40.004 40.800 -0.034 0.000 0.978 87 D HN 0.482 nan 8.370 nan 0.000 0.456 88 S N 0.600 116.285 115.700 -0.025 0.000 2.370 88 S HA -0.121 4.349 4.470 -0.000 0.000 0.226 88 S C 2.259 176.853 174.600 -0.009 0.000 1.033 88 S CA 1.551 59.739 58.200 -0.020 0.000 1.011 88 S CB -0.721 62.465 63.200 -0.023 0.000 0.852 88 S HN 0.052 nan 8.310 nan 0.000 0.457 89 V N 1.618 121.529 119.914 -0.005 0.000 2.287 89 V HA -0.228 3.891 4.120 -0.000 0.000 0.248 89 V C 3.058 179.158 176.094 0.009 0.000 1.053 89 V CA 2.055 64.361 62.300 0.011 0.000 1.027 89 V CB -1.280 30.549 31.823 0.010 0.000 0.646 89 V HN 0.735 nan 8.190 nan 0.000 0.447 90 L N -0.424 120.791 121.223 -0.014 0.000 2.083 90 L HA 0.079 4.419 4.340 -0.000 0.000 0.209 90 L C 2.708 179.585 176.870 0.012 0.000 1.083 90 L CA 2.664 57.496 54.840 -0.012 0.000 0.752 90 L CB -1.913 40.105 42.059 -0.067 0.000 0.899 90 L HN 0.422 nan 8.230 nan 0.000 0.433 91 A N 0.221 123.041 122.820 -0.001 0.000 1.859 91 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 91 A C 2.787 180.378 177.584 0.012 0.000 1.198 91 A CA 2.190 54.228 52.037 0.002 0.000 0.629 91 A CB -1.550 17.444 19.000 -0.011 0.000 0.830 91 A HN 1.034 nan 8.150 nan 0.000 0.446 92 G N -0.599 108.208 108.800 0.012 0.000 2.470 92 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.220 92 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.220 92 G C 1.450 176.371 174.900 0.035 0.000 1.121 92 G CA 0.845 45.958 45.100 0.020 0.000 0.766 92 G HN 0.443 nan 8.290 nan 0.000 0.553 93 L N -0.221 121.029 121.223 0.045 0.000 2.187 93 L HA -0.114 4.225 4.340 -0.000 0.000 0.213 93 L C 2.859 179.758 176.870 0.049 0.000 1.100 93 L CA 1.175 56.051 54.840 0.060 0.000 0.765 93 L CB -0.239 41.880 42.059 0.101 0.000 0.904 93 L HN 0.255 nan 8.230 nan 0.000 0.437 94 K N 0.060 120.486 120.400 0.043 0.000 2.155 94 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 94 K C 1.949 178.563 176.600 0.022 0.000 1.052 94 K CA 1.187 57.492 56.287 0.030 0.000 0.948 94 K CB -0.138 32.379 32.500 0.028 0.000 0.728 94 K HN 0.248 nan 8.250 nan 0.000 0.448 95 A N 1.036 123.872 122.820 0.026 0.000 2.238 95 A HA 0.163 4.482 4.320 -0.000 0.000 0.208 95 A C 1.969 179.571 177.584 0.030 0.000 1.177 95 A CA 0.746 52.799 52.037 0.026 0.000 0.804 95 A CB -0.330 18.687 19.000 0.029 0.000 0.823 95 A HN 0.268 nan 8.150 nan 0.000 0.482 96 A N -0.948 121.890 122.820 0.032 0.000 2.216 96 A HA 0.369 4.689 4.320 -0.000 0.000 0.214 96 A C 1.922 179.526 177.584 0.034 0.000 1.160 96 A CA 1.427 53.487 52.037 0.038 0.000 0.725 96 A CB -1.107 17.917 19.000 0.040 0.000 0.784 96 A HN 1.818 nan 8.150 nan 0.000 0.472 97 G N 0.791 109.605 108.800 0.023 0.000 2.622 97 G HA2 -0.465 3.495 3.960 -0.000 0.000 0.307 97 G HA3 -0.465 3.495 3.960 -0.000 0.000 0.307 97 G C 0.421 175.331 174.900 0.017 0.000 1.226 97 G CA 1.154 46.266 45.100 0.020 0.000 0.997 97 G HN 1.136 nan 8.290 nan 0.000 0.551 98 D N 0.892 121.308 120.400 0.027 0.000 2.358 98 D HA 0.583 5.223 4.640 -0.000 0.000 0.224 98 D C 0.864 177.191 176.300 0.045 0.000 1.123 98 D CA 0.844 54.860 54.000 0.027 0.000 0.833 98 D CB 0.205 41.022 40.800 0.029 0.000 0.946 98 D HN 0.851 nan 8.370 nan 0.000 0.505 99 A N -0.059 122.794 122.820 0.055 0.000 2.362 99 A HA 0.507 4.826 4.320 -0.000 0.000 0.276 99 A C 1.199 178.819 177.584 0.060 0.000 1.153 99 A CA 0.027 52.119 52.037 0.092 0.000 0.813 99 A CB 0.510 19.578 19.000 0.115 0.000 1.081 99 A HN 0.399 nan 8.150 nan 0.000 0.507 100 Q N 1.595 121.453 119.800 0.098 0.000 2.319 100 Q HA 0.290 4.630 4.340 -0.000 0.000 0.202 100 Q C -0.380 175.448 176.000 -0.286 0.000 0.896 100 Q CA 0.402 56.178 55.803 -0.045 0.000 0.942 100 Q CB -0.056 28.700 28.738 0.030 0.000 1.083 100 Q HN 0.846 nan 8.270 nan 0.000 0.510 101 W N -1.304 119.962 121.300 -0.056 0.000 2.883 101 W HA 0.630 5.290 4.660 -0.000 0.000 0.335 101 W C -0.965 175.575 176.519 0.035 0.000 1.083 101 W CA -0.958 56.295 57.345 -0.152 0.000 1.233 101 W CB 2.114 31.380 29.460 -0.323 0.000 1.412 101 W HN -0.047 nan 8.180 nan 0.000 0.490 102 V N 4.109 124.149 119.914 0.209 0.000 2.769 102 V HA 0.536 4.655 4.120 -0.000 0.000 0.312 102 V C -0.505 175.839 176.094 0.416 0.000 1.061 102 V CA -1.210 61.257 62.300 0.278 0.000 0.931 102 V CB 1.963 33.894 31.823 0.179 0.000 1.010 102 V HN 0.378 nan 8.190 nan 0.000 0.433 103 L N 3.879 125.298 121.223 0.328 0.000 2.342 103 L HA 0.553 4.893 4.340 -0.000 0.000 0.276 103 L C -0.783 176.204 176.870 0.195 0.000 0.997 103 L CA -0.573 54.420 54.840 0.256 0.000 0.838 103 L CB 1.883 44.016 42.059 0.122 0.000 1.224 103 L HN 0.407 nan 8.230 nan 0.000 0.416 104 V N 1.945 121.987 119.914 0.213 0.000 2.539 104 V HA 0.387 4.507 4.120 -0.000 0.000 0.292 104 V C -0.758 175.461 176.094 0.209 0.000 1.045 104 V CA -0.600 61.816 62.300 0.194 0.000 0.945 104 V CB 1.532 33.479 31.823 0.208 0.000 0.993 104 V HN 0.622 nan 8.190 nan 0.000 0.464 105 H N 1.288 120.395 119.070 0.062 0.000 2.947 105 H HA 0.397 4.953 4.556 -0.000 0.000 0.354 105 H C -0.974 174.380 175.328 0.044 0.000 1.085 105 H CA -0.667 55.409 56.048 0.046 0.000 1.253 105 H CB 1.328 31.110 29.762 0.034 0.000 1.757 105 H HN 0.684 nan 8.280 nan 0.000 0.523 106 D N 3.250 123.458 120.400 -0.320 0.000 2.493 106 D HA 0.100 4.740 4.640 -0.000 0.000 0.240 106 D C 0.966 177.247 176.300 -0.032 0.000 1.142 106 D CA 0.745 54.653 54.000 -0.152 0.000 0.872 106 D CB 1.218 41.913 40.800 -0.174 0.000 1.173 106 D HN 0.716 nan 8.370 nan 0.000 0.467 107 A N 2.690 125.530 122.820 0.034 0.000 2.019 107 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 107 A C 1.557 179.193 177.584 0.086 0.000 1.164 107 A CA 1.565 53.651 52.037 0.082 0.000 0.644 107 A CB -0.053 18.981 19.000 0.057 0.000 0.805 107 A HN 0.527 nan 8.150 nan 0.000 0.449 108 A N -0.660 122.188 122.820 0.047 0.000 2.684 108 A HA 0.439 4.759 4.320 -0.000 0.000 0.288 108 A C 0.591 178.200 177.584 0.042 0.000 1.337 108 A CA -0.460 51.608 52.037 0.052 0.000 0.946 108 A CB -0.096 18.927 19.000 0.037 0.000 1.093 108 A HN 0.321 nan 8.150 nan 0.000 0.543 109 R N 0.940 121.468 120.500 0.046 0.000 2.363 109 R HA 0.252 4.592 4.340 -0.000 0.000 0.297 109 R C -2.324 174.077 176.300 0.170 0.000 1.208 109 R CA -1.342 54.782 56.100 0.040 0.000 1.121 109 R CB 1.700 31.919 30.300 -0.135 0.000 1.124 109 R HN 0.227 nan 8.270 nan 0.000 0.561 110 P HA 0.072 nan 4.420 nan 0.000 0.264 110 P C 0.229 177.531 177.300 0.004 0.000 1.259 110 P CA 0.200 63.355 63.100 0.091 0.000 0.841 110 P CB 0.419 32.145 31.700 0.043 0.000 1.232 111 C N 1.373 120.654 119.300 -0.033 0.000 2.271 111 C HA 0.360 4.820 4.460 -0.000 0.000 0.364 111 C C 0.837 175.644 174.990 -0.306 0.000 1.337 111 C CA -0.694 58.233 59.018 -0.152 0.000 1.753 111 C CB -2.406 25.252 27.740 -0.137 0.000 2.123 111 C HN 0.148 nan 8.230 nan 0.000 0.577 112 L N 2.166 123.291 121.223 -0.163 0.000 2.305 112 L HA 0.445 4.785 4.340 -0.000 0.000 0.281 112 L C -0.057 176.706 176.870 -0.178 0.000 1.085 112 L CA 0.751 55.498 54.840 -0.156 0.000 0.813 112 L CB 0.121 42.177 42.059 -0.005 0.000 1.157 112 L HN 0.334 nan 8.230 nan 0.000 0.436 113 H N 3.890 122.953 119.070 -0.012 0.000 2.483 113 H HA 0.342 4.898 4.556 -0.000 0.000 0.338 113 H C 0.708 176.023 175.328 -0.022 0.000 1.152 113 H CA 0.265 56.302 56.048 -0.018 0.000 1.264 113 H CB 1.592 31.340 29.762 -0.025 0.000 1.510 113 H HN 0.757 nan 8.280 nan 0.000 0.530 114 Q N 1.495 121.372 119.800 0.128 0.000 2.167 114 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 114 Q C 1.840 177.869 176.000 0.048 0.000 0.970 114 Q CA 1.936 57.780 55.803 0.070 0.000 0.855 114 Q CB -1.381 27.398 28.738 0.070 0.000 0.911 114 Q HN 0.893 nan 8.270 nan 0.000 0.438 115 D N 1.024 121.454 120.400 0.049 0.000 2.144 115 D HA -0.185 4.455 4.640 -0.000 0.000 0.199 115 D C 1.742 178.052 176.300 0.017 0.000 0.984 115 D CA 1.244 55.256 54.000 0.021 0.000 0.834 115 D CB -0.428 40.373 40.800 0.002 0.000 0.955 115 D HN 0.580 nan 8.370 nan 0.000 0.465 116 D N -0.677 119.748 120.400 0.041 0.000 2.103 116 D HA -0.043 4.597 4.640 -0.000 0.000 0.199 116 D C 2.112 178.381 176.300 -0.051 0.000 0.978 116 D CA 0.372 54.380 54.000 0.013 0.000 0.829 116 D CB -0.356 40.467 40.800 0.038 0.000 0.981 116 D HN 0.318 nan 8.370 nan 0.000 0.464 117 L N 1.209 122.390 121.223 -0.070 0.000 2.012 117 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 117 L C 2.059 178.777 176.870 -0.253 0.000 1.073 117 L CA 1.968 56.700 54.840 -0.181 0.000 0.748 117 L CB -1.174 40.776 42.059 -0.182 0.000 0.891 117 L HN -0.010 nan 8.230 nan 0.000 0.431 118 A N -0.325 122.409 122.820 -0.143 0.000 1.865 118 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 118 A C 2.552 180.064 177.584 -0.121 0.000 1.191 118 A CA 1.969 53.944 52.037 -0.105 0.000 0.623 118 A CB -0.789 18.218 19.000 0.011 0.000 0.826 118 A HN 0.514 nan 8.150 nan 0.000 0.444 119 R N -0.925 119.527 120.500 -0.080 0.000 2.133 119 R HA -0.202 4.138 4.340 -0.000 0.000 0.247 119 R C 2.042 178.281 176.300 -0.101 0.000 1.151 119 R CA 1.910 57.971 56.100 -0.065 0.000 0.971 119 R CB -0.414 29.867 30.300 -0.032 0.000 0.866 119 R HN 0.496 nan 8.270 nan 0.000 0.447 120 L N 0.702 121.832 121.223 -0.155 0.000 2.007 120 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 120 L C 2.018 178.691 176.870 -0.327 0.000 1.073 120 L CA 1.577 56.295 54.840 -0.203 0.000 0.744 120 L CB -0.448 41.470 42.059 -0.235 0.000 0.898 120 L HN 0.183 nan 8.230 nan 0.000 0.435 121 L N 0.177 121.077 121.223 -0.538 0.000 2.187 121 L HA -0.130 4.210 4.340 -0.000 0.000 0.213 121 L C 2.054 178.739 176.870 -0.308 0.000 1.100 121 L CA 0.834 55.228 54.840 -0.743 0.000 0.765 121 L CB -0.885 40.731 42.059 -0.738 0.000 0.904 121 L HN 0.408 nan 8.230 nan 0.000 0.437 122 A N -0.471 122.232 122.820 -0.194 0.000 2.233 122 A HA 0.142 4.461 4.320 -0.000 0.000 0.230 122 A C 1.800 179.326 177.584 -0.096 0.000 1.347 122 A CA 0.443 52.411 52.037 -0.114 0.000 1.087 122 A CB -0.551 18.402 19.000 -0.078 0.000 0.871 122 A HN 0.411 nan 8.150 nan 0.000 0.519 123 L N -1.892 119.277 121.223 -0.089 0.000 2.388 123 L HA 0.019 4.359 4.340 -0.000 0.000 0.209 123 L C 2.629 179.323 176.870 -0.294 0.000 1.061 123 L CA 0.922 55.709 54.840 -0.088 0.000 0.834 123 L CB -0.300 41.787 42.059 0.047 0.000 1.029 123 L HN 0.490 nan 8.230 nan 0.000 0.473 124 S N 0.989 116.311 115.700 -0.630 0.000 2.441 124 S HA -0.242 4.228 4.470 -0.000 0.000 0.242 124 S C 1.435 175.772 174.600 -0.437 0.000 1.018 124 S CA 1.876 59.326 58.200 -1.251 0.000 0.988 124 S CB -0.254 62.084 63.200 -1.438 0.000 0.778 124 S HN 0.648 nan 8.310 nan 0.000 0.498 125 E N -1.153 118.909 120.200 -0.230 0.000 2.451 125 E HA 0.204 4.554 4.350 -0.000 0.000 0.194 125 E C 0.574 177.152 176.600 -0.037 0.000 1.027 125 E CA 0.239 56.585 56.400 -0.091 0.000 0.914 125 E CB 0.281 29.938 29.700 -0.071 0.000 1.054 125 E HN 0.431 nan 8.360 nan 0.000 0.461 126 T N -1.046 113.491 114.554 -0.029 0.000 3.265 126 T HA 0.008 4.358 4.350 -0.000 0.000 0.263 126 T C 0.376 175.112 174.700 0.061 0.000 0.862 126 T CA -0.127 61.982 62.100 0.015 0.000 0.900 126 T CB 0.691 69.561 68.868 0.002 0.000 1.260 126 T HN 0.120 nan 8.240 nan 0.000 0.547 127 S N 1.670 117.417 115.700 0.079 0.000 2.549 127 S HA 0.262 4.732 4.470 -0.000 0.000 0.279 127 S C 1.096 175.868 174.600 0.287 0.000 1.321 127 S CA -0.411 57.911 58.200 0.204 0.000 1.054 127 S CB 0.528 63.910 63.200 0.304 0.000 0.899 127 S HN 0.170 nan 8.310 nan 0.000 0.497 128 R N 2.225 122.848 120.500 0.205 0.000 2.142 128 R HA 0.078 4.418 4.340 -0.000 0.000 0.204 128 R C 2.213 178.570 176.300 0.095 0.000 1.059 128 R CA 1.513 57.703 56.100 0.150 0.000 1.055 128 R CB -1.132 29.243 30.300 0.126 0.000 0.976 128 R HN 0.844 nan 8.270 nan 0.000 0.483 129 T N -2.674 111.955 114.554 0.126 0.000 3.038 129 T HA 0.361 4.711 4.350 -0.000 0.000 0.244 129 T C 0.981 175.741 174.700 0.101 0.000 1.016 129 T CA 0.676 62.806 62.100 0.049 0.000 1.098 129 T CB 0.793 69.768 68.868 0.177 0.000 0.954 129 T HN 0.408 nan 8.240 nan 0.000 0.469 130 G N -0.594 108.345 108.800 0.231 0.000 2.373 130 G HA2 0.439 4.399 3.960 -0.000 0.000 0.634 130 G HA3 0.439 4.399 3.960 -0.000 0.000 0.634 130 G C -0.249 174.770 174.900 0.199 0.000 1.267 130 G CA -0.440 44.835 45.100 0.292 0.000 1.008 130 G HN 1.330 nan 8.290 nan 0.000 0.497 131 G N -1.583 107.244 108.800 0.046 0.000 2.619 131 G HA2 0.956 4.916 3.960 -0.000 0.000 0.305 131 G HA3 0.956 4.916 3.960 -0.000 0.000 0.305 131 G C -1.212 173.610 174.900 -0.130 0.000 1.330 131 G CA 0.583 45.689 45.100 0.010 0.000 0.789 131 G HN 2.228 nan 8.290 nan 0.000 0.487 132 I N -2.815 117.713 120.570 -0.070 0.000 3.006 132 I HA 0.731 4.901 4.170 -0.000 0.000 0.306 132 I C -1.261 174.825 176.117 -0.051 0.000 1.250 132 I CA -1.363 59.896 61.300 -0.068 0.000 0.996 132 I CB 1.740 39.743 38.000 0.004 0.000 1.261 132 I HN 0.382 nan 8.210 nan 0.000 0.442 133 L N 3.424 124.633 121.223 -0.023 0.000 2.410 133 L HA 0.773 5.113 4.340 -0.000 0.000 0.273 133 L C 0.358 177.257 176.870 0.049 0.000 1.144 133 L CA 0.287 55.129 54.840 0.004 0.000 0.863 133 L CB 0.113 42.182 42.059 0.017 0.000 1.140 133 L HN 1.001 nan 8.230 nan 0.000 0.463 134 A N 3.438 126.313 122.820 0.092 0.000 2.515 134 A HA 0.954 5.274 4.320 -0.000 0.000 0.296 134 A C -1.127 176.770 177.584 0.522 0.000 1.094 134 A CA -0.277 51.917 52.037 0.261 0.000 0.718 134 A CB 1.718 20.787 19.000 0.115 0.000 1.307 134 A HN 0.788 nan 8.150 nan 0.000 0.408 135 A N 1.804 124.943 122.820 0.531 0.000 2.343 135 A HA 0.825 5.145 4.320 -0.000 0.000 0.308 135 A C -2.981 174.600 177.584 -0.006 0.000 1.092 135 A CA -1.781 50.406 52.037 0.250 0.000 0.751 135 A CB 0.837 19.842 19.000 0.009 0.000 1.203 135 A HN 0.490 nan 8.150 nan 0.000 0.452 136 P HA 0.158 nan 4.420 nan 0.000 0.269 136 P C -0.407 176.676 177.300 -0.361 0.000 1.211 136 P CA 0.007 62.603 63.100 -0.840 0.000 0.781 136 P CB 0.536 31.784 31.700 -0.754 0.000 0.877 137 V N 3.840 123.594 119.914 -0.266 0.000 2.439 137 V HA 0.237 4.357 4.120 -0.000 0.000 0.282 137 V C 1.457 177.494 176.094 -0.095 0.000 1.039 137 V CA 0.082 62.350 62.300 -0.053 0.000 0.913 137 V CB 1.121 32.965 31.823 0.035 0.000 0.983 137 V HN 0.545 nan 8.190 nan 0.000 0.460 138 R N 1.316 121.783 120.500 -0.056 0.000 2.164 138 R HA 0.139 4.478 4.340 -0.000 0.000 0.198 138 R C 0.127 176.414 176.300 -0.022 0.000 1.028 138 R CA 0.064 56.132 56.100 -0.054 0.000 1.083 138 R CB 0.141 30.407 30.300 -0.058 0.000 1.026 138 R HN 0.876 nan 8.270 nan 0.000 0.514 139 D N 0.962 121.363 120.400 0.002 0.000 2.398 139 D HA -0.000 4.640 4.640 -0.000 0.000 0.247 139 D C 0.167 176.473 176.300 0.010 0.000 1.227 139 D CA -0.245 53.761 54.000 0.009 0.000 0.980 139 D CB 0.349 41.161 40.800 0.020 0.000 1.106 139 D HN -0.078 nan 8.370 nan 0.000 0.493 140 T N -1.711 112.848 114.554 0.009 0.000 2.845 140 T HA 0.534 4.884 4.350 -0.000 0.000 0.288 140 T C -0.053 174.652 174.700 0.010 0.000 0.980 140 T CA -0.853 61.253 62.100 0.009 0.000 1.071 140 T CB 0.128 69.001 68.868 0.008 0.000 0.941 140 T HN 0.370 nan 8.240 nan 0.000 0.487 141 M N 3.464 123.069 119.600 0.010 0.000 2.535 141 M HA 0.528 5.008 4.480 -0.000 0.000 0.314 141 M C -0.422 175.871 176.300 -0.011 0.000 1.153 141 M CA -1.153 54.147 55.300 -0.000 0.000 0.924 141 M CB 2.384 34.984 32.600 -0.001 0.000 1.710 141 M HN 0.499 nan 8.290 nan 0.000 0.451 142 K N 1.818 122.198 120.400 -0.033 0.000 2.203 142 K HA 0.613 4.933 4.320 -0.000 0.000 0.251 142 K C -0.907 175.623 176.600 -0.117 0.000 0.944 142 K CA -0.762 55.483 56.287 -0.070 0.000 0.829 142 K CB 2.543 35.008 32.500 -0.059 0.000 1.125 142 K HN 0.614 nan 8.250 nan 0.000 0.430 143 R N 0.606 120.964 120.500 -0.236 0.000 2.393 143 R HA 0.514 4.854 4.340 -0.000 0.000 0.310 143 R C -0.663 175.489 176.300 -0.246 0.000 0.968 143 R CA -0.256 55.681 56.100 -0.271 0.000 0.867 143 R CB 1.229 31.249 30.300 -0.465 0.000 1.124 143 R HN 0.781 nan 8.270 nan 0.000 0.450 144 A N 3.269 126.005 122.820 -0.139 0.000 2.304 144 A HA 0.251 4.571 4.320 -0.000 0.000 0.271 144 A C -0.482 177.054 177.584 -0.079 0.000 1.091 144 A CA -0.479 51.502 52.037 -0.094 0.000 0.812 144 A CB 0.286 19.252 19.000 -0.057 0.000 1.056 144 A HN 0.861 nan 8.150 nan 0.000 0.489 145 E N 1.009 121.180 120.200 -0.048 0.000 2.360 145 E HA 0.198 4.548 4.350 -0.000 0.000 0.269 145 E C -2.305 174.285 176.600 -0.016 0.000 1.022 145 E CA -1.410 54.977 56.400 -0.021 0.000 0.887 145 E CB 0.166 29.861 29.700 -0.009 0.000 0.990 145 E HN 0.337 nan 8.360 nan 0.000 0.426 146 P HA -0.051 nan 4.420 nan 0.000 0.261 146 P C 0.465 177.763 177.300 -0.004 0.000 1.183 146 P CA 0.895 63.992 63.100 -0.004 0.000 0.761 146 P CB 0.415 32.118 31.700 0.005 0.000 0.785 147 G N 1.241 110.037 108.800 -0.007 0.000 2.168 147 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.263 147 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.263 147 G C 0.307 175.202 174.900 -0.007 0.000 0.977 147 G CA 0.201 45.297 45.100 -0.006 0.000 0.659 147 G HN 0.574 nan 8.290 nan 0.000 0.533 148 K N -0.309 120.086 120.400 -0.010 0.000 2.443 148 K HA 0.461 4.781 4.320 -0.000 0.000 0.251 148 K C -0.090 176.501 176.600 -0.014 0.000 0.972 148 K CA -1.018 55.264 56.287 -0.010 0.000 0.833 148 K CB 0.882 33.378 32.500 -0.008 0.000 1.317 148 K HN -0.026 nan 8.250 nan 0.000 0.441 149 N N 0.585 119.277 118.700 -0.013 0.000 2.378 149 N HA 0.156 4.895 4.740 -0.000 0.000 0.243 149 N C -0.664 174.835 175.510 -0.017 0.000 1.137 149 N CA 0.004 53.044 53.050 -0.016 0.000 0.862 149 N CB 0.521 39.001 38.487 -0.013 0.000 1.116 149 N HN 0.433 nan 8.380 nan 0.000 0.499 150 A N 0.192 123.001 122.820 -0.018 0.000 2.320 150 A HA 0.619 4.939 4.320 -0.000 0.000 0.334 150 A C 0.198 177.765 177.584 -0.029 0.000 1.147 150 A CA -0.592 51.435 52.037 -0.018 0.000 0.820 150 A CB 1.035 20.029 19.000 -0.010 0.000 1.218 150 A HN 0.218 nan 8.150 nan 0.000 0.482 151 I N 1.980 122.533 120.570 -0.029 0.000 2.396 151 I HA 0.206 4.375 4.170 -0.000 0.000 0.289 151 I C 1.392 177.482 176.117 -0.045 0.000 1.056 151 I CA -0.111 61.160 61.300 -0.047 0.000 1.365 151 I CB 1.463 39.442 38.000 -0.035 0.000 1.407 151 I HN 0.834 nan 8.210 nan 0.000 0.509 152 A N 6.285 129.047 122.820 -0.097 0.000 1.843 152 A HA -0.005 4.315 4.320 -0.000 0.000 0.213 152 A C 0.541 178.140 177.584 0.024 0.000 1.202 152 A CA 1.430 53.435 52.037 -0.053 0.000 0.607 152 A CB -0.283 18.644 19.000 -0.122 0.000 0.847 152 A HN 0.908 nan 8.150 nan 0.000 0.445 153 H N -4.619 114.454 119.070 0.004 0.000 2.932 153 H HA 0.579 5.135 4.556 -0.000 0.000 0.307 153 H C -1.028 174.303 175.328 0.005 0.000 1.391 153 H CA -0.364 55.687 56.048 0.004 0.000 1.130 153 H CB 0.180 29.945 29.762 0.006 0.000 1.836 153 H HN -0.088 nan 8.280 nan 0.000 0.522 154 T N 1.674 116.329 114.554 0.169 0.000 2.806 154 T HA 0.395 4.745 4.350 -0.000 0.000 0.290 154 T C -0.144 174.656 174.700 0.168 0.000 0.966 154 T CA -0.650 61.509 62.100 0.099 0.000 1.060 154 T CB 0.780 69.688 68.868 0.067 0.000 0.927 154 T HN 0.420 nan 8.240 nan 0.000 0.485 155 V N 4.340 124.314 119.914 0.100 0.000 2.498 155 V HA 0.111 4.230 4.120 -0.000 0.000 0.279 155 V C 0.836 176.973 176.094 0.071 0.000 1.048 155 V CA -0.704 61.662 62.300 0.110 0.000 0.967 155 V CB 1.190 33.050 31.823 0.062 0.000 0.988 155 V HN 0.845 nan 8.190 nan 0.000 0.473 156 D N 3.908 124.351 120.400 0.071 0.000 2.450 156 D HA -0.013 4.627 4.640 -0.000 0.000 0.247 156 D C 1.082 177.404 176.300 0.037 0.000 1.162 156 D CA 0.154 54.183 54.000 0.048 0.000 0.879 156 D CB 0.666 41.493 40.800 0.046 0.000 1.163 156 D HN 0.513 nan 8.370 nan 0.000 0.472 157 R N 3.192 123.704 120.500 0.020 0.000 2.276 157 R HA -0.010 4.330 4.340 -0.000 0.000 0.203 157 R C 0.002 176.295 176.300 -0.011 0.000 1.017 157 R CA -0.071 56.029 56.100 -0.000 0.000 1.010 157 R CB 0.181 30.474 30.300 -0.013 0.000 0.900 157 R HN 0.412 nan 8.270 nan 0.000 0.469 158 N N 0.931 119.639 118.700 0.014 0.000 2.431 158 N HA 0.031 4.771 4.740 -0.000 0.000 0.265 158 N C 0.287 175.840 175.510 0.071 0.000 1.184 158 N CA 1.191 54.258 53.050 0.029 0.000 0.943 158 N CB 1.217 39.729 38.487 0.041 0.000 1.080 158 N HN 0.388 nan 8.380 nan 0.000 0.477 159 G N 1.213 110.070 108.800 0.094 0.000 2.176 159 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 159 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 159 G C -0.263 174.827 174.900 0.316 0.000 1.024 159 G CA -0.088 45.169 45.100 0.262 0.000 0.755 159 G HN 0.495 nan 8.290 nan 0.000 0.507 160 L N -0.170 121.124 121.223 0.117 0.000 2.296 160 L HA 0.915 5.254 4.340 -0.000 0.000 0.286 160 L C -0.589 176.322 176.870 0.070 0.000 1.023 160 L CA -1.438 53.493 54.840 0.153 0.000 0.812 160 L CB 0.588 42.684 42.059 0.061 0.000 1.223 160 L HN 0.157 nan 8.230 nan 0.000 0.421 161 W N 3.098 124.454 121.300 0.094 0.000 2.950 161 W HA 0.464 5.124 4.660 -0.000 0.000 0.340 161 W C -0.409 176.209 176.519 0.165 0.000 1.139 161 W CA -0.478 56.952 57.345 0.141 0.000 1.188 161 W CB 1.001 30.523 29.460 0.104 0.000 1.426 161 W HN 0.388 nan 8.180 nan 0.000 0.531 162 H N 1.709 120.932 119.070 0.255 0.000 2.668 162 H HA 0.496 5.052 4.556 -0.000 0.000 0.303 162 H C 0.056 175.496 175.328 0.186 0.000 1.074 162 H CA -0.503 55.642 56.048 0.161 0.000 1.406 162 H CB 1.035 30.855 29.762 0.096 0.000 1.442 162 H HN 0.495 nan 8.280 nan 0.000 0.482 163 A N 5.296 128.251 122.820 0.224 0.000 2.450 163 A HA 0.388 4.708 4.320 -0.000 0.000 0.255 163 A C -0.035 177.627 177.584 0.129 0.000 1.096 163 A CA -0.154 51.977 52.037 0.157 0.000 0.778 163 A CB 0.163 19.227 19.000 0.107 0.000 1.031 163 A HN 0.655 nan 8.150 nan 0.000 0.494 164 L N 1.001 122.286 121.223 0.103 0.000 2.177 164 L HA 0.765 5.105 4.340 -0.000 0.000 0.255 164 L C 0.580 177.465 176.870 0.026 0.000 1.065 164 L CA -0.719 54.156 54.840 0.059 0.000 0.982 164 L CB 2.104 44.201 42.059 0.063 0.000 1.559 164 L HN 0.831 nan 8.230 nan 0.000 0.492 165 T N -3.260 111.287 114.554 -0.011 0.000 2.841 165 T HA 0.604 4.954 4.350 -0.000 0.000 0.296 165 T C -2.923 171.846 174.700 0.114 0.000 1.166 165 T CA -1.944 60.153 62.100 -0.005 0.000 1.007 165 T CB 1.921 70.694 68.868 -0.158 0.000 1.253 165 T HN 0.127 nan 8.240 nan 0.000 0.511 166 P HA 0.273 nan 4.420 nan 0.000 0.273 166 P C -0.750 176.575 177.300 0.042 0.000 1.250 166 P CA -0.519 62.699 63.100 0.197 0.000 0.793 166 P CB 0.340 32.127 31.700 0.144 0.000 1.011 167 Q N 0.559 120.379 119.800 0.033 0.000 2.316 167 Q HA 0.465 4.805 4.340 -0.000 0.000 0.264 167 Q C -1.320 174.493 176.000 -0.310 0.000 0.987 167 Q CA -0.361 55.350 55.803 -0.154 0.000 0.852 167 Q CB 2.097 30.915 28.738 0.132 0.000 1.287 167 Q HN 0.477 nan 8.270 nan 0.000 0.448 168 F N 3.869 123.269 119.950 -0.918 0.000 2.499 168 F HA 0.548 5.075 4.527 -0.000 0.000 0.333 168 F C -1.519 173.898 175.800 -0.638 0.000 1.138 168 F CA -0.792 56.888 58.000 -0.534 0.000 0.945 168 F CB 0.819 39.706 39.000 -0.189 0.000 1.181 168 F HN 0.474 nan 8.300 nan 0.000 0.435 169 F N 3.855 123.777 119.950 -0.048 0.000 2.686 169 F HA 0.527 5.054 4.527 -0.000 0.000 0.311 169 F C -2.753 172.515 175.800 -0.887 0.000 1.128 169 F CA -3.266 54.508 58.000 -0.377 0.000 0.946 169 F CB 0.304 39.146 39.000 -0.263 0.000 1.336 169 F HN 0.154 nan 8.300 nan 0.000 0.457 170 P HA 0.069 nan 4.420 nan 0.000 0.264 170 P C 0.735 177.688 177.300 -0.578 0.000 1.183 170 P CA -0.056 62.294 63.100 -1.251 0.000 0.763 170 P CB 0.666 31.805 31.700 -0.934 0.000 0.807 171 R N 4.240 124.472 120.500 -0.447 0.000 2.177 171 R HA -0.212 4.128 4.340 -0.000 0.000 0.221 171 R C 1.548 177.744 176.300 -0.174 0.000 1.110 171 R CA 2.276 58.252 56.100 -0.207 0.000 0.875 171 R CB -1.068 29.146 30.300 -0.143 0.000 0.810 171 R HN 0.526 nan 8.270 nan 0.000 0.437 172 E N 0.613 120.696 120.200 -0.195 0.000 2.108 172 E HA -0.263 4.086 4.350 -0.000 0.000 0.203 172 E C 2.014 178.534 176.600 -0.134 0.000 1.022 172 E CA 1.678 57.967 56.400 -0.185 0.000 0.823 172 E CB -0.388 29.189 29.700 -0.203 0.000 0.744 172 E HN 0.207 nan 8.360 nan 0.000 0.456 173 L N 1.177 122.263 121.223 -0.229 0.000 1.978 173 L HA -0.242 4.098 4.340 -0.000 0.000 0.218 173 L C 2.354 179.061 176.870 -0.272 0.000 1.075 173 L CA 1.736 56.399 54.840 -0.295 0.000 0.767 173 L CB -0.793 40.996 42.059 -0.449 0.000 0.890 173 L HN 0.193 nan 8.230 nan 0.000 0.434 174 L N -0.496 120.559 121.223 -0.281 0.000 1.978 174 L HA -0.326 4.014 4.340 -0.000 0.000 0.218 174 L C 2.742 179.526 176.870 -0.144 0.000 1.075 174 L CA 2.575 57.243 54.840 -0.287 0.000 0.767 174 L CB -1.296 40.644 42.059 -0.199 0.000 0.890 174 L HN 0.667 nan 8.230 nan 0.000 0.434 175 H N -0.404 118.570 119.070 -0.161 0.000 2.357 175 H HA -0.196 4.359 4.556 -0.000 0.000 0.296 175 H C 1.575 176.848 175.328 -0.091 0.000 1.108 175 H CA 2.286 58.271 56.048 -0.106 0.000 1.273 175 H CB -0.241 29.470 29.762 -0.086 0.000 1.367 175 H HN 0.521 nan 8.280 nan 0.000 0.498 176 D N -0.275 120.210 120.400 0.141 0.000 2.194 176 D HA -0.069 4.571 4.640 -0.000 0.000 0.204 176 D C 2.520 178.806 176.300 -0.022 0.000 0.964 176 D CA 0.813 54.860 54.000 0.079 0.000 0.846 176 D CB -0.658 40.200 40.800 0.097 0.000 0.962 176 D HN 0.376 nan 8.370 nan 0.000 0.490 177 C N 0.535 119.798 119.300 -0.062 0.000 2.450 177 C HA 0.066 4.526 4.460 -0.000 0.000 0.279 177 C C 2.866 177.837 174.990 -0.032 0.000 1.335 177 C CA -0.025 58.974 59.018 -0.032 0.000 1.749 177 C CB -0.878 26.807 27.740 -0.093 0.000 1.963 177 C HN 0.317 nan 8.230 nan 0.000 0.501 178 L N 0.226 121.385 121.223 -0.107 0.000 2.027 178 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 178 L C 2.737 179.538 176.870 -0.114 0.000 1.074 178 L CA 1.589 56.361 54.840 -0.114 0.000 0.745 178 L CB -1.090 40.879 42.059 -0.150 0.000 0.898 178 L HN 0.327 nan 8.230 nan 0.000 0.433 179 T N -0.641 113.803 114.554 -0.183 0.000 2.580 179 T HA -0.311 4.039 4.350 -0.000 0.000 0.265 179 T C 1.962 176.630 174.700 -0.054 0.000 1.063 179 T CA 1.827 63.829 62.100 -0.163 0.000 1.170 179 T CB -0.312 68.429 68.868 -0.212 0.000 0.863 179 T HN 0.249 nan 8.240 nan 0.000 0.418 180 R N 0.924 121.419 120.500 -0.007 0.000 2.113 180 R HA -0.172 4.168 4.340 -0.000 0.000 0.244 180 R C 2.590 178.979 176.300 0.149 0.000 1.142 180 R CA 1.775 57.914 56.100 0.064 0.000 0.953 180 R CB -0.609 29.731 30.300 0.067 0.000 0.860 180 R HN 0.399 nan 8.270 nan 0.000 0.438 181 A N 1.021 123.944 122.820 0.172 0.000 1.865 181 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 181 A C 2.263 179.810 177.584 -0.062 0.000 1.191 181 A CA 1.531 53.628 52.037 0.099 0.000 0.623 181 A CB -0.674 18.345 19.000 0.033 0.000 0.826 181 A HN 0.389 nan 8.150 nan 0.000 0.444 182 L N -0.342 120.848 121.223 -0.054 0.000 2.131 182 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 182 L C 2.354 179.196 176.870 -0.047 0.000 1.092 182 L CA 1.096 55.895 54.840 -0.068 0.000 0.759 182 L CB -0.531 41.487 42.059 -0.068 0.000 0.903 182 L HN 0.396 nan 8.230 nan 0.000 0.435 183 N N 0.126 118.815 118.700 -0.018 0.000 2.109 183 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 183 N C 1.681 177.196 175.510 0.009 0.000 1.034 183 N CA 1.137 54.184 53.050 -0.004 0.000 0.846 183 N CB -0.128 38.364 38.487 0.008 0.000 1.010 183 N HN 0.273 nan 8.380 nan 0.000 0.425 184 E N -0.071 120.158 120.200 0.048 0.000 2.515 184 E HA 0.051 4.401 4.350 -0.000 0.000 0.201 184 E C 0.539 177.130 176.600 -0.015 0.000 1.071 184 E CA 0.347 56.787 56.400 0.065 0.000 0.880 184 E CB -0.315 29.520 29.700 0.224 0.000 0.828 184 E HN 0.459 nan 8.360 nan 0.000 0.540 185 G N 0.395 109.156 108.800 -0.064 0.000 2.225 185 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.267 185 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.267 185 G C 0.285 175.085 174.900 -0.166 0.000 1.024 185 G CA 0.106 45.148 45.100 -0.096 0.000 0.784 185 G HN 0.488 nan 8.290 nan 0.000 0.507 186 A N -0.437 122.192 122.820 -0.317 0.000 2.425 186 A HA 0.663 4.983 4.320 -0.000 0.000 0.242 186 A C 0.980 178.361 177.584 -0.338 0.000 1.077 186 A CA 1.042 52.785 52.037 -0.490 0.000 0.781 186 A CB 0.438 18.645 19.000 -1.321 0.000 1.020 186 A HN 1.335 nan 8.150 nan 0.000 0.494 187 T N 1.557 115.960 114.554 -0.252 0.000 2.799 187 T HA 0.435 4.785 4.350 -0.000 0.000 0.296 187 T C -0.074 174.530 174.700 -0.161 0.000 0.947 187 T CA 0.201 62.205 62.100 -0.160 0.000 1.141 187 T CB -1.056 67.751 68.868 -0.102 0.000 0.891 187 T HN 0.756 nan 8.240 nan 0.000 0.533 188 I N 2.908 123.403 120.570 -0.125 0.000 2.569 188 I HA 0.672 4.842 4.170 -0.000 0.000 0.296 188 I C 0.700 176.783 176.117 -0.057 0.000 1.028 188 I CA -0.688 60.554 61.300 -0.096 0.000 1.082 188 I CB 2.417 40.358 38.000 -0.099 0.000 1.264 188 I HN 0.622 nan 8.210 nan 0.000 0.429 189 T N 0.318 114.851 114.554 -0.036 0.000 3.238 189 T HA 0.270 4.620 4.350 -0.000 0.000 0.242 189 T C 0.247 174.944 174.700 -0.004 0.000 0.980 189 T CA 0.418 62.508 62.100 -0.018 0.000 1.235 189 T CB -0.361 68.502 68.868 -0.008 0.000 1.069 189 T HN 0.772 nan 8.240 nan 0.000 0.407 190 D N 0.658 121.064 120.400 0.010 0.000 2.467 190 D HA 0.454 5.094 4.640 -0.000 0.000 0.245 190 D C 0.416 176.735 176.300 0.031 0.000 1.038 190 D CA -0.788 53.233 54.000 0.037 0.000 1.038 190 D CB 0.958 41.798 40.800 0.067 0.000 1.278 190 D HN -0.048 nan 8.370 nan 0.000 0.564 191 E N -0.304 119.939 120.200 0.072 0.000 2.268 191 E HA 0.039 4.389 4.350 -0.000 0.000 0.195 191 E C 1.780 178.309 176.600 -0.118 0.000 0.995 191 E CA 1.339 57.731 56.400 -0.014 0.000 0.836 191 E CB -0.441 29.314 29.700 0.092 0.000 0.763 191 E HN 0.542 nan 8.360 nan 0.000 0.491 192 A N 0.674 123.559 122.820 0.109 0.000 1.930 192 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 192 A C 2.264 179.855 177.584 0.011 0.000 1.175 192 A CA 1.661 53.769 52.037 0.118 0.000 0.627 192 A CB -0.698 18.438 19.000 0.228 0.000 0.815 192 A HN 0.344 nan 8.150 nan 0.000 0.443 193 S N 0.287 115.996 115.700 0.015 0.000 2.419 193 S HA 0.012 4.482 4.470 -0.000 0.000 0.233 193 S C 2.000 176.610 174.600 0.016 0.000 1.016 193 S CA 1.277 59.483 58.200 0.011 0.000 0.974 193 S CB -0.580 62.619 63.200 -0.001 0.000 0.786 193 S HN 0.825 nan 8.310 nan 0.000 0.492 194 A N 2.494 125.294 122.820 -0.033 0.000 1.855 194 A HA 0.152 4.472 4.320 -0.000 0.000 0.215 194 A C 2.331 179.934 177.584 0.032 0.000 1.191 194 A CA 1.259 53.293 52.037 -0.006 0.000 0.613 194 A CB -0.800 18.141 19.000 -0.099 0.000 0.829 194 A HN 0.462 nan 8.150 nan 0.000 0.442 195 L N 0.026 121.193 121.223 -0.095 0.000 2.012 195 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 195 L C 2.530 179.474 176.870 0.124 0.000 1.073 195 L CA 2.343 57.165 54.840 -0.030 0.000 0.748 195 L CB -1.608 40.344 42.059 -0.178 0.000 0.891 195 L HN 0.565 nan 8.230 nan 0.000 0.431 196 E N -0.983 119.246 120.200 0.048 0.000 2.070 196 E HA -0.315 4.035 4.350 -0.000 0.000 0.197 196 E C 2.070 178.679 176.600 0.014 0.000 1.004 196 E CA 1.745 58.136 56.400 -0.015 0.000 0.805 196 E CB -0.441 29.246 29.700 -0.021 0.000 0.744 196 E HN 0.510 nan 8.360 nan 0.000 0.451 197 Y N 0.811 121.085 120.300 -0.043 0.000 2.151 197 Y HA -0.283 4.267 4.550 -0.000 0.000 0.284 197 Y C 1.858 177.744 175.900 -0.025 0.000 1.166 197 Y CA 1.260 59.338 58.100 -0.037 0.000 1.163 197 Y CB -0.041 38.398 38.460 -0.035 0.000 0.974 197 Y HN 0.054 nan 8.280 nan 0.000 0.511 198 C N 1.246 120.445 119.300 -0.167 0.000 2.509 198 C HA 0.375 4.835 4.460 -0.000 0.000 0.301 198 C C 1.823 176.670 174.990 -0.238 0.000 1.317 198 C CA 0.714 59.601 59.018 -0.219 0.000 1.667 198 C CB -1.294 26.483 27.740 0.062 0.000 1.717 198 C HN 0.983 nan 8.230 nan 0.000 0.595 199 G N 0.302 108.963 108.800 -0.231 0.000 2.308 199 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.221 199 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.221 199 G C 0.073 174.830 174.900 -0.238 0.000 1.032 199 G CA -0.377 44.556 45.100 -0.278 0.000 0.623 199 G HN 0.394 nan 8.290 nan 0.000 0.506 200 F N 1.583 121.510 119.950 -0.039 0.000 2.589 200 F HA 0.526 5.053 4.527 -0.000 0.000 0.352 200 F C 1.067 176.843 175.800 -0.039 0.000 1.168 200 F CA 0.580 58.602 58.000 0.035 0.000 1.353 200 F CB 0.385 39.378 39.000 -0.012 0.000 1.116 200 F HN 0.136 nan 8.300 nan 0.000 0.608 201 H N 1.311 120.508 119.070 0.212 0.000 2.736 201 H HA 0.349 4.905 4.556 -0.000 0.000 0.271 201 H C -2.222 173.192 175.328 0.143 0.000 1.184 201 H CA -1.970 54.158 56.048 0.133 0.000 1.378 201 H CB 0.275 30.082 29.762 0.076 0.000 1.428 201 H HN 0.268 nan 8.280 nan 0.000 0.500 202 P HA -0.023 nan 4.420 nan 0.000 0.272 202 P C -0.059 177.321 177.300 0.133 0.000 1.248 202 P CA -0.200 63.031 63.100 0.217 0.000 0.799 202 P CB 0.808 32.673 31.700 0.274 0.000 0.997 203 Q N 0.149 120.005 119.800 0.092 0.000 2.245 203 Q HA 0.407 4.747 4.340 -0.000 0.000 0.256 203 Q C -0.638 175.311 176.000 -0.085 0.000 0.942 203 Q CA -0.587 55.221 55.803 0.009 0.000 0.896 203 Q CB 1.323 30.078 28.738 0.028 0.000 1.272 203 Q HN 0.392 nan 8.270 nan 0.000 0.442 204 L N 2.363 123.461 121.223 -0.208 0.000 2.259 204 L HA 0.348 4.688 4.340 -0.000 0.000 0.288 204 L C -0.513 176.141 176.870 -0.359 0.000 1.051 204 L CA -0.669 53.918 54.840 -0.423 0.000 0.824 204 L CB 1.040 42.573 42.059 -0.877 0.000 1.206 204 L HN 0.181 nan 8.230 nan 0.000 0.429 205 V N 3.299 123.082 119.914 -0.219 0.000 2.311 205 V HA 0.141 4.261 4.120 -0.000 0.000 0.275 205 V C 0.418 176.497 176.094 -0.026 0.000 1.022 205 V CA -0.720 61.517 62.300 -0.104 0.000 0.830 205 V CB 1.289 33.075 31.823 -0.060 0.000 1.012 205 V HN 0.698 nan 8.190 nan 0.000 0.452 206 E N 3.231 123.476 120.200 0.075 0.000 2.529 206 E HA 0.330 4.680 4.350 -0.000 0.000 0.259 206 E C 0.461 177.146 176.600 0.142 0.000 0.966 206 E CA 0.454 57.011 56.400 0.263 0.000 0.937 206 E CB 0.631 30.536 29.700 0.342 0.000 0.923 206 E HN 0.841 nan 8.360 nan 0.000 0.468 207 G N 3.414 112.300 108.800 0.142 0.000 2.730 207 G HA2 0.381 4.341 3.960 -0.000 0.000 0.289 207 G HA3 0.381 4.341 3.960 -0.000 0.000 0.289 207 G C -0.830 174.106 174.900 0.061 0.000 1.341 207 G CA -0.883 44.264 45.100 0.078 0.000 0.932 207 G HN 0.380 nan 8.290 nan 0.000 0.481 208 R N -0.681 119.844 120.500 0.041 0.000 2.863 208 R HA 0.369 4.708 4.340 -0.000 0.000 0.273 208 R C 1.265 177.531 176.300 -0.056 0.000 1.057 208 R CA 0.188 56.294 56.100 0.010 0.000 1.191 208 R CB 0.158 30.493 30.300 0.058 0.000 1.104 208 R HN 0.549 nan 8.270 nan 0.000 0.519 209 A N 0.689 123.443 122.820 -0.109 0.000 2.044 209 A HA -0.074 4.246 4.320 -0.000 0.000 0.213 209 A C 1.266 178.687 177.584 -0.272 0.000 1.169 209 A CA 0.893 52.835 52.037 -0.158 0.000 0.724 209 A CB -0.243 18.668 19.000 -0.148 0.000 0.840 209 A HN 0.741 nan 8.150 nan 0.000 0.463 210 D N 0.520 120.660 120.400 -0.433 0.000 2.221 210 D HA -0.183 4.457 4.640 -0.000 0.000 0.204 210 D C 0.797 176.800 176.300 -0.496 0.000 0.982 210 D CA 0.895 54.356 54.000 -0.898 0.000 0.857 210 D CB -0.746 39.564 40.800 -0.816 0.000 0.934 210 D HN 0.316 nan 8.370 nan 0.000 0.475 211 N N 0.899 119.419 118.700 -0.301 0.000 2.410 211 N HA 0.027 4.767 4.740 -0.000 0.000 0.281 211 N C -0.086 175.367 175.510 -0.095 0.000 1.241 211 N CA -0.197 52.739 53.050 -0.190 0.000 0.998 211 N CB -0.483 37.919 38.487 -0.141 0.000 1.376 211 N HN 0.510 nan 8.380 nan 0.000 0.490 212 I N -1.248 119.293 120.570 -0.048 0.000 3.217 212 I HA 0.600 4.769 4.170 -0.000 0.000 0.308 212 I C -0.242 175.891 176.117 0.027 0.000 1.091 212 I CA -1.234 60.077 61.300 0.018 0.000 1.013 212 I CB 1.452 39.505 38.000 0.088 0.000 1.250 212 I HN 0.123 nan 8.210 nan 0.000 0.496 213 K N 1.864 122.287 120.400 0.038 0.000 2.376 213 K HA 0.539 4.858 4.320 -0.000 0.000 0.257 213 K C -1.598 175.027 176.600 0.043 0.000 0.939 213 K CA -0.669 55.635 56.287 0.027 0.000 0.809 213 K CB 1.987 34.492 32.500 0.009 0.000 1.121 213 K HN 0.590 nan 8.250 nan 0.000 0.425 214 V N 4.463 124.404 119.914 0.045 0.000 2.389 214 V HA 0.104 4.224 4.120 -0.000 0.000 0.264 214 V C 1.106 177.222 176.094 0.037 0.000 1.049 214 V CA 0.025 62.353 62.300 0.047 0.000 0.932 214 V CB 0.451 32.305 31.823 0.052 0.000 1.011 214 V HN 1.057 nan 8.190 nan 0.000 0.475 215 T N 1.855 116.428 114.554 0.032 0.000 2.958 215 T HA 0.266 4.616 4.350 -0.000 0.000 0.256 215 T C 0.689 175.402 174.700 0.022 0.000 0.983 215 T CA -0.341 61.774 62.100 0.025 0.000 0.924 215 T CB 0.512 69.393 68.868 0.021 0.000 1.136 215 T HN 0.425 nan 8.240 nan 0.000 0.506 216 R N 1.861 122.376 120.500 0.024 0.000 2.787 216 R HA 0.438 4.778 4.340 -0.000 0.000 0.271 216 R C -2.588 173.723 176.300 0.018 0.000 0.993 216 R CA -2.597 53.514 56.100 0.018 0.000 0.993 216 R CB 0.367 30.677 30.300 0.016 0.000 1.155 216 R HN 0.010 nan 8.270 nan 0.000 0.486 217 P HA -0.004 nan 4.420 nan 0.000 0.271 217 P C 0.000 177.305 177.300 0.008 0.000 1.535 217 P CA 0.720 63.828 63.100 0.013 0.000 0.820 217 P CB 0.261 31.967 31.700 0.010 0.000 1.606 218 E N -1.604 118.601 120.200 0.009 0.000 2.626 218 E HA -0.006 4.344 4.350 -0.000 0.000 0.198 218 E C 0.483 177.086 176.600 0.004 0.000 0.943 218 E CA -0.007 56.393 56.400 -0.000 0.000 1.515 218 E CB -0.777 28.917 29.700 -0.009 0.000 1.677 218 E HN -0.024 nan 8.360 nan 0.000 0.897 219 D N 1.550 121.961 120.400 0.019 0.000 2.263 219 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 219 D C 1.923 178.248 176.300 0.042 0.000 0.971 219 D CA 0.545 54.566 54.000 0.035 0.000 0.867 219 D CB 0.178 41.006 40.800 0.048 0.000 0.929 219 D HN 0.137 nan 8.370 nan 0.000 0.492 220 L N 1.427 122.671 121.223 0.034 0.000 1.988 220 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 220 L C 2.247 179.138 176.870 0.035 0.000 1.071 220 L CA 1.897 56.760 54.840 0.038 0.000 0.744 220 L CB -1.085 40.995 42.059 0.035 0.000 0.893 220 L HN -0.016 nan 8.230 nan 0.000 0.433 221 A N -0.491 122.340 122.820 0.018 0.000 1.903 221 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 221 A C 2.323 179.915 177.584 0.012 0.000 1.191 221 A CA 2.407 54.450 52.037 0.010 0.000 0.638 221 A CB -1.218 17.772 19.000 -0.018 0.000 0.823 221 A HN 0.550 nan 8.150 nan 0.000 0.451 222 L N -0.616 120.594 121.223 -0.022 0.000 2.056 222 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 222 L C 2.706 179.615 176.870 0.064 0.000 1.078 222 L CA 2.151 56.946 54.840 -0.075 0.000 0.749 222 L CB -0.636 41.362 42.059 -0.103 0.000 0.901 222 L HN 0.336 nan 8.230 nan 0.000 0.433 223 A N -1.031 121.861 122.820 0.121 0.000 1.972 223 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 223 A C 2.279 179.940 177.584 0.129 0.000 1.169 223 A CA 1.803 53.944 52.037 0.173 0.000 0.635 223 A CB -0.636 18.426 19.000 0.102 0.000 0.810 223 A HN 0.617 nan 8.150 nan 0.000 0.446 224 E N -1.069 119.184 120.200 0.088 0.000 2.015 224 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 224 E C 1.778 178.432 176.600 0.091 0.000 0.991 224 E CA 1.302 57.736 56.400 0.057 0.000 0.802 224 E CB -0.304 29.427 29.700 0.053 0.000 0.759 224 E HN 0.603 nan 8.360 nan 0.000 0.447 225 F N 0.536 120.464 119.950 -0.038 0.000 2.087 225 F HA -0.322 4.205 4.527 -0.000 0.000 0.299 225 F C 1.960 177.781 175.800 0.034 0.000 1.100 225 F CA 1.895 59.863 58.000 -0.052 0.000 1.226 225 F CB -0.609 38.295 39.000 -0.160 0.000 0.983 225 F HN 0.152 nan 8.300 nan 0.000 0.479 226 Y N 0.196 120.548 120.300 0.087 0.000 2.181 226 Y HA -0.227 4.323 4.550 0.000 0.000 0.288 226 Y C 2.244 178.095 175.900 -0.083 0.000 1.146 226 Y CA 0.887 58.974 58.100 -0.020 0.000 1.164 226 Y CB -0.305 38.226 38.460 0.118 0.000 0.982 226 Y HN 0.283 nan 8.280 nan 0.000 0.515 227 L N -2.030 119.253 121.223 0.099 0.000 2.478 227 L HA 0.068 4.408 4.340 -0.000 0.000 0.223 227 L C 1.129 177.994 176.870 -0.008 0.000 1.140 227 L CA 1.319 56.168 54.840 0.015 0.000 0.842 227 L CB -0.969 41.045 42.059 -0.075 0.000 0.953 227 L HN -0.189 nan 8.230 nan 0.000 0.452 228 T N 1.682 116.203 114.554 -0.055 0.000 3.500 228 T HA 0.288 4.638 4.350 -0.000 0.000 0.244 228 T C 0.154 174.797 174.700 -0.095 0.000 0.962 228 T CA -0.208 61.845 62.100 -0.078 0.000 0.932 228 T CB -0.678 68.129 68.868 -0.102 0.000 1.096 228 T HN 0.474 nan 8.240 nan 0.000 0.617 229 R N 0.000 120.472 120.500 -0.047 0.000 2.786 229 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 229 R CA 0.000 56.066 56.100 -0.057 0.000 0.921 229 R CB 0.000 30.265 30.300 -0.059 0.000 0.687 229 R HN 0.000 nan 8.270 nan 0.000 0.535