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 3gqq_1_D DATA FIRST_RESID 57 DATA SEQUENCE KQPIGPEDVL GLQRITGDYL CSPEENIYKI DFVRFKIRDX DSGTVLFEIK DATA SEQUENCE KPPVSERLPI NRRDLDPXXG RFVRYQFTPA FLRLRQVGAT VEFTVGDKPV DATA SEQUENCE NNFRXIERHY FRNQLLKSFD FHFGFCIPSS KNTCEHIYDF PPLSEELISE DATA SEQUENCE XIRHPYETQS DSFYFVDDRL VXHNKADYSY SGT 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 57 K HA 0.000 nan 4.320 nan 0.000 0.191 57 K C 0.000 176.614 176.600 0.023 0.000 0.988 57 K CA 0.000 56.299 56.287 0.020 0.000 0.838 57 K CB 0.000 32.513 32.500 0.022 0.000 1.064 58 Q N 1.391 121.206 119.800 0.024 0.000 2.193 58 Q HA 0.864 5.204 4.340 -0.000 0.000 0.246 58 Q C -1.833 174.189 176.000 0.037 0.000 0.959 58 Q CA -1.294 54.525 55.803 0.028 0.000 0.904 58 Q CB -0.213 28.538 28.738 0.022 0.000 1.238 58 Q HN 0.720 nan 8.270 nan 0.000 0.469 59 P HA 0.505 nan 4.420 nan 0.000 0.274 59 P C -0.994 176.347 177.300 0.069 0.000 1.237 59 P CA -0.403 62.734 63.100 0.062 0.000 0.793 59 P CB 0.571 32.310 31.700 0.066 0.000 0.977 60 I N 0.799 121.428 120.570 0.098 0.000 2.355 60 I HA 0.491 4.660 4.170 -0.000 0.000 0.288 60 I C 0.776 177.035 176.117 0.237 0.000 0.999 60 I CA -0.003 61.368 61.300 0.118 0.000 1.163 60 I CB 1.497 39.550 38.000 0.089 0.000 1.316 60 I HN 0.407 nan 8.210 nan 0.000 0.454 61 G N 5.608 114.501 108.800 0.155 0.000 2.735 61 G HA2 0.481 4.440 3.960 -0.000 0.000 0.301 61 G HA3 0.481 4.440 3.960 -0.000 0.000 0.301 61 G C -2.375 172.395 174.900 -0.216 0.000 1.279 61 G CA -1.405 43.737 45.100 0.070 0.000 1.019 61 G HN 0.288 nan 8.290 nan 0.000 0.497 62 P HA -0.152 nan 4.420 nan 0.000 0.216 62 P C 1.758 178.856 177.300 -0.337 0.000 1.157 62 P CA 1.681 64.295 63.100 -0.810 0.000 0.880 62 P CB 0.228 31.501 31.700 -0.712 0.000 0.791 63 E N -0.420 119.645 120.200 -0.224 0.000 2.267 63 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 63 E C 1.089 177.623 176.600 -0.109 0.000 0.998 63 E CA 1.269 57.588 56.400 -0.135 0.000 0.830 63 E CB -1.342 28.301 29.700 -0.094 0.000 0.751 63 E HN 0.348 nan 8.360 nan 0.000 0.491 64 D N 0.935 121.269 120.400 -0.109 0.000 2.317 64 D HA -0.051 4.589 4.640 -0.000 0.000 0.211 64 D C 1.919 178.135 176.300 -0.140 0.000 0.966 64 D CA 1.278 55.223 54.000 -0.092 0.000 0.876 64 D CB 0.532 41.297 40.800 -0.059 0.000 0.927 64 D HN 0.342 nan 8.370 nan 0.000 0.519 65 V N -2.589 117.212 119.914 -0.188 0.000 3.612 65 V HA 0.178 4.298 4.120 -0.000 0.000 0.268 65 V C 2.022 178.053 176.094 -0.105 0.000 1.365 65 V CA -0.012 62.130 62.300 -0.263 0.000 1.044 65 V CB -0.404 31.026 31.823 -0.654 0.000 0.820 65 V HN -0.047 nan 8.190 nan 0.000 0.444 66 L N 1.771 122.936 121.223 -0.096 0.000 2.450 66 L HA 0.156 4.496 4.340 -0.000 0.000 0.224 66 L C 2.133 178.980 176.870 -0.038 0.000 1.149 66 L CA 1.578 56.380 54.840 -0.065 0.000 0.816 66 L CB -0.420 41.583 42.059 -0.093 0.000 0.932 66 L HN 0.583 nan 8.230 nan 0.000 0.449 67 G N -1.155 107.628 108.800 -0.028 0.000 3.377 67 G HA2 0.262 4.222 3.960 -0.000 0.000 0.257 67 G HA3 0.262 4.222 3.960 -0.000 0.000 0.257 67 G C 0.464 175.383 174.900 0.031 0.000 1.038 67 G CA -0.437 44.660 45.100 -0.006 0.000 0.809 67 G HN 0.031 nan 8.290 nan 0.000 0.526 68 L N 0.785 122.045 121.223 0.062 0.000 2.490 68 L HA 0.141 4.481 4.340 -0.000 0.000 0.274 68 L C 1.109 178.107 176.870 0.214 0.000 1.201 68 L CA -0.051 54.859 54.840 0.117 0.000 0.869 68 L CB 1.084 43.237 42.059 0.157 0.000 1.123 68 L HN 0.086 nan 8.230 nan 0.000 0.484 69 Q N 3.251 123.149 119.800 0.162 0.000 2.194 69 Q HA 0.304 4.644 4.340 -0.000 0.000 0.214 69 Q C -0.226 175.852 176.000 0.131 0.000 0.838 69 Q CA 0.236 56.170 55.803 0.218 0.000 0.972 69 Q CB 1.155 29.956 28.738 0.104 0.000 1.131 69 Q HN 0.561 nan 8.270 nan 0.000 0.498 70 R N -0.132 120.289 120.500 -0.131 0.000 2.707 70 R HA 0.393 4.733 4.340 -0.000 0.000 0.272 70 R C -0.814 175.030 176.300 -0.758 0.000 1.011 70 R CA -1.022 54.778 56.100 -0.500 0.000 0.893 70 R CB 1.873 32.040 30.300 -0.221 0.000 1.233 70 R HN 0.001 nan 8.270 nan 0.000 0.464 71 I N 1.644 121.680 120.570 -0.891 0.000 2.752 71 I HA -0.055 4.114 4.170 -0.000 0.000 0.287 71 I C 0.675 176.686 176.117 -0.177 0.000 1.188 71 I CA 0.807 61.820 61.300 -0.478 0.000 1.427 71 I CB 1.021 38.859 38.000 -0.270 0.000 1.365 71 I HN 0.661 nan 8.210 nan 0.000 0.585 72 T N 3.059 117.612 114.554 -0.002 0.000 2.898 72 T HA 0.279 4.628 4.350 -0.000 0.000 0.301 72 T C 1.135 175.819 174.700 -0.026 0.000 1.049 72 T CA -0.211 61.917 62.100 0.047 0.000 1.095 72 T CB 1.113 70.113 68.868 0.220 0.000 0.976 72 T HN 0.780 nan 8.240 nan 0.000 0.539 73 G N 0.384 109.169 108.800 -0.026 0.000 2.744 73 G HA2 0.227 4.187 3.960 -0.000 0.000 0.211 73 G HA3 0.227 4.187 3.960 -0.000 0.000 0.211 73 G C 0.149 175.005 174.900 -0.074 0.000 1.143 73 G CA 0.150 45.216 45.100 -0.056 0.000 0.788 73 G HN 0.894 nan 8.290 nan 0.000 0.534 74 D N -2.404 117.959 120.400 -0.063 0.000 2.671 74 D HA 0.232 4.872 4.640 -0.000 0.000 0.273 74 D C -1.309 174.940 176.300 -0.086 0.000 1.264 74 D CA -0.980 52.965 54.000 -0.091 0.000 0.788 74 D CB 0.412 41.221 40.800 0.015 0.000 1.324 74 D HN -0.079 nan 8.370 nan 0.000 0.424 75 Y N 0.884 121.184 120.300 -0.000 0.000 2.497 75 Y HA 0.103 4.653 4.550 -0.000 0.000 0.334 75 Y C 1.434 177.482 175.900 0.246 0.000 1.199 75 Y CA -0.229 57.866 58.100 -0.007 0.000 1.425 75 Y CB 0.600 39.001 38.460 -0.099 0.000 1.291 75 Y HN 0.253 nan 8.280 nan 0.000 0.562 76 L N 2.921 124.571 121.223 0.712 0.000 2.554 76 L HA 0.067 4.407 4.340 -0.000 0.000 0.226 76 L C 0.418 177.458 176.870 0.284 0.000 1.137 76 L CA 0.209 55.292 54.840 0.405 0.000 0.863 76 L CB -1.109 41.141 42.059 0.319 0.000 0.985 76 L HN 0.822 nan 8.230 nan 0.000 0.451 77 C N -3.898 115.590 119.300 0.312 0.000 3.288 77 C HA 0.804 5.264 4.460 -0.000 0.000 0.318 77 C C 0.391 175.464 174.990 0.137 0.000 1.356 77 C CA -0.877 58.253 59.018 0.187 0.000 1.359 77 C CB 1.201 29.039 27.740 0.164 0.000 1.688 77 C HN 0.291 nan 8.230 nan 0.000 0.467 78 S N 0.229 115.972 115.700 0.072 0.000 2.713 78 S HA 0.689 5.159 4.470 -0.000 0.000 0.283 78 S C -2.061 172.534 174.600 -0.010 0.000 1.161 78 S CA -0.831 57.378 58.200 0.016 0.000 0.999 78 S CB 1.044 64.251 63.200 0.011 0.000 1.039 78 S HN 0.666 nan 8.310 nan 0.000 0.548 79 P HA -0.038 nan 4.420 nan 0.000 0.218 79 P C 0.728 178.008 177.300 -0.035 0.000 1.148 79 P CA 1.110 64.177 63.100 -0.056 0.000 0.822 79 P CB -0.046 31.608 31.700 -0.077 0.000 0.784 80 E N -0.385 119.798 120.200 -0.029 0.000 2.338 80 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 80 E C 1.522 178.107 176.600 -0.026 0.000 1.007 80 E CA 0.734 57.116 56.400 -0.029 0.000 0.849 80 E CB -0.646 29.038 29.700 -0.025 0.000 0.774 80 E HN 0.440 nan 8.360 nan 0.000 0.506 81 E N 0.439 120.636 120.200 -0.005 0.000 2.482 81 E HA -0.051 4.299 4.350 -0.000 0.000 0.196 81 E C 0.372 176.977 176.600 0.009 0.000 1.047 81 E CA -0.033 56.373 56.400 0.009 0.000 0.869 81 E CB -0.131 29.595 29.700 0.043 0.000 0.836 81 E HN 0.214 nan 8.360 nan 0.000 0.520 82 N N 1.896 120.593 118.700 -0.004 0.000 3.178 82 N HA 0.011 4.751 4.740 -0.000 0.000 0.300 82 N C 1.189 176.663 175.510 -0.061 0.000 1.242 82 N CA -0.234 52.816 53.050 -0.001 0.000 1.192 82 N CB 0.025 38.502 38.487 -0.017 0.000 1.463 82 N HN 0.255 nan 8.380 nan 0.000 0.539 83 I N -1.691 118.794 120.570 -0.143 0.000 3.001 83 I HA -0.110 4.060 4.170 -0.000 0.000 0.268 83 I C 0.229 176.105 176.117 -0.403 0.000 1.267 83 I CA 0.692 61.815 61.300 -0.294 0.000 1.472 83 I CB -0.272 37.487 38.000 -0.401 0.000 1.089 83 I HN 0.252 nan 8.210 nan 0.000 0.468 84 Y N 1.864 122.106 120.300 -0.097 0.000 2.466 84 Y HA 0.266 4.816 4.550 -0.000 0.000 0.272 84 Y C 0.745 176.556 175.900 -0.148 0.000 1.169 84 Y CA -0.481 57.540 58.100 -0.133 0.000 1.285 84 Y CB -0.203 38.141 38.460 -0.194 0.000 1.078 84 Y HN 0.124 nan 8.280 nan 0.000 0.523 85 K N 0.551 120.929 120.400 -0.037 0.000 3.148 85 K HA -0.223 4.097 4.320 -0.000 0.000 0.267 85 K C -0.643 175.904 176.600 -0.089 0.000 0.996 85 K CA 0.393 56.643 56.287 -0.061 0.000 0.737 85 K CB -1.991 30.475 32.500 -0.057 0.000 1.308 85 K HN 0.364 nan 8.250 nan 0.000 0.470 86 I N 1.006 121.495 120.570 -0.135 0.000 2.441 86 I HA 0.059 4.229 4.170 -0.000 0.000 0.287 86 I C 0.277 176.258 176.117 -0.227 0.000 1.049 86 I CA -0.105 61.044 61.300 -0.253 0.000 1.381 86 I CB 0.737 38.467 38.000 -0.450 0.000 1.409 86 I HN 0.102 nan 8.210 nan 0.000 0.523 87 D N 6.435 126.697 120.400 -0.230 0.000 2.736 87 D HA 0.338 4.978 4.640 -0.000 0.000 0.243 87 D C -1.105 175.118 176.300 -0.129 0.000 1.304 87 D CA -0.399 53.525 54.000 -0.127 0.000 0.934 87 D CB 0.809 41.581 40.800 -0.048 0.000 1.382 87 D HN 0.086 nan 8.370 nan 0.000 0.571 88 F N 2.750 122.750 119.950 0.084 0.000 2.467 88 F HA 0.191 4.718 4.527 -0.000 0.000 0.362 88 F C 1.710 177.599 175.800 0.148 0.000 1.090 88 F CA -0.264 57.838 58.000 0.171 0.000 1.202 88 F CB 1.437 40.517 39.000 0.135 0.000 1.113 88 F HN 0.325 nan 8.300 nan 0.000 0.541 89 V N 0.709 120.805 119.914 0.304 0.000 3.556 89 V HA 0.423 4.543 4.120 -0.000 0.000 0.287 89 V C 0.193 176.420 176.094 0.222 0.000 1.422 89 V CA -0.170 62.254 62.300 0.206 0.000 1.038 89 V CB -0.012 31.882 31.823 0.118 0.000 0.850 89 V HN 0.768 nan 8.190 nan 0.000 0.437 90 R N 0.010 120.697 120.500 0.311 0.000 2.561 90 R HA 0.540 4.880 4.340 -0.000 0.000 0.266 90 R C -2.646 173.913 176.300 0.432 0.000 1.091 90 R CA -0.549 55.722 56.100 0.286 0.000 0.927 90 R CB 2.554 32.967 30.300 0.189 0.000 1.240 90 R HN 0.222 nan 8.270 nan 0.000 0.449 91 F N 4.308 124.377 119.950 0.199 0.000 2.573 91 F HA 0.497 5.024 4.527 -0.000 0.000 0.316 91 F C -1.634 174.272 175.800 0.177 0.000 1.148 91 F CA -0.593 57.551 58.000 0.240 0.000 0.940 91 F CB 1.445 40.646 39.000 0.335 0.000 1.214 91 F HN 0.470 nan 8.300 nan 0.000 0.448 92 K N 8.412 128.596 120.400 -0.359 0.000 2.513 92 K HA 0.669 4.988 4.320 -0.000 0.000 0.251 92 K C -1.921 174.426 176.600 -0.422 0.000 0.939 92 K CA -0.715 55.354 56.287 -0.364 0.000 0.793 92 K CB 1.931 34.341 32.500 -0.149 0.000 1.241 92 K HN 0.759 nan 8.250 nan 0.000 0.431 93 I N 0.503 120.870 120.570 -0.337 0.000 2.465 93 I HA 0.592 4.762 4.170 -0.000 0.000 0.291 93 I C -0.882 175.155 176.117 -0.133 0.000 1.014 93 I CA -1.016 60.144 61.300 -0.233 0.000 1.093 93 I CB 1.974 39.845 38.000 -0.215 0.000 1.267 93 I HN 0.588 nan 8.210 nan 0.000 0.431 94 R N 3.620 124.040 120.500 -0.134 0.000 2.599 94 R HA 0.338 4.678 4.340 -0.000 0.000 0.295 94 R C -0.819 175.384 176.300 -0.161 0.000 0.963 94 R CA -0.485 55.545 56.100 -0.117 0.000 0.883 94 R CB 1.706 31.950 30.300 -0.093 0.000 1.171 94 R HN 0.852 nan 8.270 nan 0.000 0.450 98 S N -1.150 114.502 115.700 -0.079 0.000 2.648 98 S HA 0.405 4.875 4.470 -0.000 0.000 0.270 98 S C 1.667 176.236 174.600 -0.052 0.000 1.080 98 S CA 1.038 59.203 58.200 -0.059 0.000 1.159 98 S CB 1.412 64.578 63.200 -0.056 0.000 1.091 98 S HN 0.289 nan 8.310 nan 0.000 0.605 99 G N 1.372 110.135 108.800 -0.062 0.000 2.184 99 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.264 99 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.264 99 G C 0.177 175.049 174.900 -0.046 0.000 0.975 99 G CA 0.461 45.530 45.100 -0.052 0.000 0.642 99 G HN 0.703 nan 8.290 nan 0.000 0.536 100 T N 0.983 115.509 114.554 -0.047 0.000 2.870 100 T HA 0.399 4.749 4.350 -0.000 0.000 0.300 100 T C 0.748 175.428 174.700 -0.033 0.000 0.989 100 T CA -0.018 62.064 62.100 -0.030 0.000 1.139 100 T CB 1.943 70.800 68.868 -0.020 0.000 0.920 100 T HN 0.380 nan 8.240 nan 0.000 0.537 101 V N 6.469 126.373 119.914 -0.018 0.000 2.387 101 V HA 0.087 4.207 4.120 -0.000 0.000 0.260 101 V C 1.410 177.524 176.094 0.033 0.000 1.054 101 V CA 0.083 62.372 62.300 -0.018 0.000 0.967 101 V CB 0.082 31.889 31.823 -0.028 0.000 1.036 101 V HN 0.829 nan 8.190 nan 0.000 0.481 102 L N 4.980 126.234 121.223 0.051 0.000 2.217 102 L HA 0.166 4.506 4.340 -0.000 0.000 0.211 102 L C 0.464 177.543 176.870 0.347 0.000 1.107 102 L CA 1.341 56.276 54.840 0.157 0.000 0.783 102 L CB -0.102 42.020 42.059 0.105 0.000 0.919 102 L HN 0.587 nan 8.230 nan 0.000 0.442 103 F N -0.642 119.370 119.950 0.104 0.000 2.708 103 F HA 0.478 5.005 4.527 -0.000 0.000 0.309 103 F C -1.321 174.505 175.800 0.043 0.000 1.120 103 F CA -0.976 57.129 58.000 0.176 0.000 0.978 103 F CB 1.351 40.590 39.000 0.399 0.000 1.283 103 F HN -0.172 nan 8.300 nan 0.000 0.439 104 E N 5.760 125.360 120.200 -0.999 0.000 2.354 104 E HA 0.597 4.947 4.350 -0.000 0.000 0.283 104 E C -2.175 173.965 176.600 -0.766 0.000 0.938 104 E CA -0.684 55.301 56.400 -0.692 0.000 0.777 104 E CB 2.380 31.902 29.700 -0.296 0.000 1.222 104 E HN 0.784 nan 8.360 nan 0.000 0.423 105 I N 2.302 122.643 120.570 -0.382 0.000 2.610 105 I HA 0.603 4.773 4.170 -0.000 0.000 0.289 105 I C -1.290 174.852 176.117 0.042 0.000 1.163 105 I CA -0.183 61.036 61.300 -0.134 0.000 1.044 105 I CB 1.356 39.388 38.000 0.054 0.000 1.251 105 I HN 0.603 nan 8.210 nan 0.000 0.424 106 K N 5.652 126.070 120.400 0.030 0.000 2.156 106 K HA 0.561 4.881 4.320 -0.000 0.000 0.254 106 K C -0.703 175.940 176.600 0.073 0.000 0.950 106 K CA -0.781 55.544 56.287 0.062 0.000 0.849 106 K CB 1.721 34.240 32.500 0.031 0.000 1.100 106 K HN 0.641 nan 8.250 nan 0.000 0.434 107 K N 4.026 124.479 120.400 0.088 0.000 2.499 107 K HA 0.241 4.561 4.320 -0.000 0.000 0.215 107 K C -2.278 174.354 176.600 0.054 0.000 1.041 107 K CA -1.620 54.713 56.287 0.076 0.000 1.031 107 K CB 0.750 33.310 32.500 0.100 0.000 1.479 107 K HN 0.635 nan 8.250 nan 0.000 0.518 108 P HA 0.148 nan 4.420 nan 0.000 0.275 108 P C -2.095 175.218 177.300 0.020 0.000 1.270 108 P CA -0.854 62.262 63.100 0.026 0.000 0.791 108 P CB 0.182 31.893 31.700 0.019 0.000 1.089 109 P HA -0.096 nan 4.420 nan 0.000 0.216 109 P C -0.031 177.273 177.300 0.008 0.000 1.153 109 P CA 1.261 64.366 63.100 0.009 0.000 0.858 109 P CB -0.046 31.657 31.700 0.005 0.000 0.789 110 V N -0.841 119.078 119.914 0.008 0.000 2.448 110 V HA 0.285 4.405 4.120 -0.000 0.000 0.295 110 V C 0.344 176.444 176.094 0.010 0.000 1.025 110 V CA -1.105 61.200 62.300 0.007 0.000 0.859 110 V CB 1.304 33.130 31.823 0.004 0.000 0.988 110 V HN -0.016 nan 8.190 nan 0.000 0.431 111 S N 3.726 119.432 115.700 0.010 0.000 2.558 111 S HA 0.205 4.674 4.470 -0.000 0.000 0.291 111 S C 1.263 175.869 174.600 0.010 0.000 1.306 111 S CA 0.671 58.879 58.200 0.012 0.000 1.056 111 S CB 1.168 64.374 63.200 0.010 0.000 0.836 111 S HN 1.092 nan 8.310 nan 0.000 0.504 112 E N 2.651 122.858 120.200 0.012 0.000 2.442 112 E HA 0.168 4.518 4.350 -0.000 0.000 0.195 112 E C 1.373 177.978 176.600 0.007 0.000 1.030 112 E CA 0.895 57.301 56.400 0.009 0.000 0.869 112 E CB -0.533 29.173 29.700 0.010 0.000 0.857 112 E HN 1.024 nan 8.360 nan 0.000 0.505 113 R N 0.318 120.822 120.500 0.007 0.000 2.782 113 R HA 0.617 4.957 4.340 -0.000 0.000 0.293 113 R C 0.058 176.358 176.300 0.001 0.000 1.333 113 R CA -0.451 55.651 56.100 0.003 0.000 1.479 113 R CB -1.113 29.188 30.300 0.003 0.000 1.306 113 R HN 0.335 nan 8.270 nan 0.000 0.654 114 L N 2.268 123.491 121.223 0.000 0.000 2.456 114 L HA 0.327 4.667 4.340 -0.000 0.000 0.272 114 L C -1.487 175.380 176.870 -0.004 0.000 1.189 114 L CA -1.623 53.215 54.840 -0.002 0.000 0.846 114 L CB 1.169 43.227 42.059 -0.002 0.000 1.111 114 L HN 0.350 nan 8.230 nan 0.000 0.475 115 P HA 0.077 nan 4.420 nan 0.000 0.276 115 P C 0.359 177.654 177.300 -0.007 0.000 1.230 115 P CA -0.323 62.772 63.100 -0.008 0.000 0.776 115 P CB 1.341 33.035 31.700 -0.010 0.000 0.888 116 I N 2.083 122.649 120.570 -0.007 0.000 2.270 116 I HA -0.028 4.142 4.170 -0.000 0.000 0.239 116 I C 1.048 177.160 176.117 -0.007 0.000 1.080 116 I CA 0.840 62.136 61.300 -0.007 0.000 1.383 116 I CB -1.255 36.742 38.000 -0.006 0.000 1.097 116 I HN 0.389 nan 8.210 nan 0.000 0.420 117 N N 1.074 119.769 118.700 -0.008 0.000 2.493 117 N HA 0.179 4.919 4.740 -0.000 0.000 0.275 117 N C 0.229 175.733 175.510 -0.010 0.000 1.186 117 N CA -0.595 52.450 53.050 -0.009 0.000 0.978 117 N CB 0.944 39.425 38.487 -0.009 0.000 1.184 117 N HN 0.078 nan 8.380 nan 0.000 0.487 118 R N 1.661 122.155 120.500 -0.010 0.000 2.486 118 R HA -0.111 4.229 4.340 -0.000 0.000 0.303 118 R C -0.043 176.249 176.300 -0.012 0.000 0.958 118 R CA 0.810 56.904 56.100 -0.011 0.000 1.077 118 R CB -0.003 30.291 30.300 -0.010 0.000 0.921 118 R HN 0.749 nan 8.270 nan 0.000 0.406 119 R N 1.063 121.555 120.500 -0.014 0.000 3.892 119 R HA -0.177 4.163 4.340 -0.000 0.000 0.441 119 R C -0.666 175.624 176.300 -0.017 0.000 1.052 119 R CA 1.226 57.317 56.100 -0.016 0.000 1.190 119 R CB -1.389 28.901 30.300 -0.016 0.000 1.808 119 R HN 0.705 nan 8.270 nan 0.000 0.538 120 D N 0.888 121.279 120.400 -0.015 0.000 2.378 120 D HA 0.132 4.772 4.640 -0.000 0.000 0.238 120 D C 0.183 176.473 176.300 -0.017 0.000 1.180 120 D CA -0.192 53.798 54.000 -0.016 0.000 0.895 120 D CB 0.462 41.254 40.800 -0.014 0.000 1.192 120 D HN -0.046 nan 8.370 nan 0.000 0.438 121 L N 2.052 123.263 121.223 -0.019 0.000 2.410 121 L HA 0.218 4.558 4.340 -0.000 0.000 0.273 121 L C -0.426 176.435 176.870 -0.014 0.000 1.152 121 L CA 0.244 55.073 54.840 -0.019 0.000 0.855 121 L CB 0.655 42.701 42.059 -0.022 0.000 1.129 121 L HN 0.219 nan 8.230 nan 0.000 0.463 122 D N 4.990 125.383 120.400 -0.013 0.000 2.629 122 D HA 0.590 5.230 4.640 -0.000 0.000 0.250 122 D C -2.454 173.842 176.300 -0.007 0.000 1.126 122 D CA -1.169 52.825 54.000 -0.010 0.000 0.852 122 D CB 1.390 42.184 40.800 -0.010 0.000 1.335 122 D HN 0.410 nan 8.370 nan 0.000 0.518 127 R N -0.106 120.374 120.500 -0.034 0.000 2.437 127 R HA 0.282 4.622 4.340 -0.000 0.000 0.257 127 R C -0.368 176.025 176.300 0.154 0.000 0.927 127 R CA -0.235 55.850 56.100 -0.025 0.000 1.078 127 R CB 0.817 30.938 30.300 -0.299 0.000 1.161 127 R HN 0.343 nan 8.270 nan 0.000 0.529 128 F N 0.981 120.932 119.950 0.001 0.000 2.507 128 F HA 0.471 4.998 4.527 -0.000 0.000 0.325 128 F C -0.949 174.779 175.800 -0.120 0.000 1.116 128 F CA -0.981 57.009 58.000 -0.016 0.000 0.930 128 F CB 1.418 40.419 39.000 0.003 0.000 1.146 128 F HN -0.396 nan 8.300 nan 0.000 0.447 129 V N 6.171 125.379 119.914 -1.177 0.000 2.789 129 V HA 0.534 4.654 4.120 -0.000 0.000 0.311 129 V C -0.808 174.407 176.094 -1.464 0.000 1.073 129 V CA -0.983 60.661 62.300 -1.093 0.000 0.921 129 V CB 2.030 33.349 31.823 -0.839 0.000 1.009 129 V HN 0.782 nan 8.190 nan 0.000 0.426 130 R N 2.647 122.498 120.500 -1.083 0.000 2.338 130 R HA 0.579 4.919 4.340 -0.000 0.000 0.317 130 R C -1.855 173.907 176.300 -0.897 0.000 0.968 130 R CA -0.390 55.235 56.100 -0.791 0.000 0.849 130 R CB 0.990 31.064 30.300 -0.378 0.000 1.128 130 R HN 0.653 nan 8.270 nan 0.000 0.448 131 Y N 2.004 121.862 120.300 -0.736 0.000 2.360 131 Y HA 0.284 4.834 4.550 -0.000 0.000 0.337 131 Y C -0.108 175.291 175.900 -0.834 0.000 1.039 131 Y CA -0.627 56.889 58.100 -0.974 0.000 1.109 131 Y CB 2.164 39.752 38.460 -1.454 0.000 1.201 131 Y HN 0.349 nan 8.280 nan 0.000 0.458 132 Q N 4.197 123.645 119.800 -0.587 0.000 2.456 132 Q HA 0.340 4.680 4.340 -0.000 0.000 0.252 132 Q C -1.370 174.467 176.000 -0.273 0.000 1.042 132 Q CA -0.297 55.306 55.803 -0.334 0.000 0.766 132 Q CB 1.064 29.740 28.738 -0.104 0.000 1.196 132 Q HN 0.524 nan 8.270 nan 0.000 0.504 133 F N 0.325 120.179 119.950 -0.160 0.000 2.611 133 F HA 0.529 5.056 4.527 -0.000 0.000 0.374 133 F C 1.238 177.069 175.800 0.051 0.000 1.110 133 F CA -0.936 57.011 58.000 -0.088 0.000 1.090 133 F CB 0.680 39.463 39.000 -0.363 0.000 1.388 133 F HN 0.194 nan 8.300 nan 0.000 0.501 134 T N -2.783 112.021 114.554 0.418 0.000 2.949 134 T HA 0.430 4.780 4.350 -0.000 0.000 0.287 134 T C -2.363 172.546 174.700 0.348 0.000 1.034 134 T CA -2.116 60.167 62.100 0.305 0.000 1.018 134 T CB 1.960 70.968 68.868 0.232 0.000 1.135 134 T HN 0.153 nan 8.240 nan 0.000 0.532 135 P HA -0.016 nan 4.420 nan 0.000 0.218 135 P C 1.514 178.898 177.300 0.140 0.000 1.148 135 P CA 1.317 64.518 63.100 0.168 0.000 0.822 135 P CB -0.257 31.502 31.700 0.098 0.000 0.784 136 A N -1.563 121.345 122.820 0.147 0.000 2.067 136 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 136 A C 1.968 179.618 177.584 0.111 0.000 1.158 136 A CA 0.913 53.008 52.037 0.097 0.000 0.661 136 A CB -1.791 17.255 19.000 0.076 0.000 0.801 136 A HN 0.135 nan 8.150 nan 0.000 0.452 137 F N 0.548 120.529 119.950 0.052 0.000 2.171 137 F HA -0.110 4.416 4.527 -0.000 0.000 0.300 137 F C 1.680 177.483 175.800 0.005 0.000 1.090 137 F CA 1.479 59.500 58.000 0.036 0.000 1.293 137 F CB -0.129 38.936 39.000 0.108 0.000 1.013 137 F HN 0.150 nan 8.300 nan 0.000 0.486 138 L N -0.293 121.018 121.223 0.145 0.000 2.551 138 L HA -0.061 4.279 4.340 -0.000 0.000 0.228 138 L C 1.629 178.476 176.870 -0.038 0.000 1.153 138 L CA 0.762 55.569 54.840 -0.056 0.000 0.851 138 L CB -0.407 41.515 42.059 -0.228 0.000 0.959 138 L HN 0.048 nan 8.230 nan 0.000 0.451 139 R N -0.715 119.775 120.500 -0.017 0.000 2.472 139 R HA 0.282 4.622 4.340 -0.000 0.000 0.279 139 R C 0.154 176.429 176.300 -0.042 0.000 0.953 139 R CA -0.281 55.804 56.100 -0.026 0.000 1.088 139 R CB 0.451 30.735 30.300 -0.027 0.000 1.197 139 R HN 0.211 nan 8.270 nan 0.000 0.536 140 L N 1.043 122.225 121.223 -0.068 0.000 2.467 140 L HA 0.127 4.467 4.340 -0.000 0.000 0.270 140 L C 1.811 178.587 176.870 -0.158 0.000 1.205 140 L CA 0.238 54.963 54.840 -0.191 0.000 0.828 140 L CB 0.552 42.345 42.059 -0.445 0.000 1.101 140 L HN 0.114 nan 8.230 nan 0.000 0.479 141 R N 1.115 121.474 120.500 -0.235 0.000 2.087 141 R HA 0.123 4.463 4.340 -0.000 0.000 0.213 141 R C 0.320 176.435 176.300 -0.309 0.000 1.137 141 R CA 0.420 56.413 56.100 -0.178 0.000 1.022 141 R CB 0.498 30.723 30.300 -0.125 0.000 0.920 141 R HN 0.737 nan 8.270 nan 0.000 0.451 142 Q N 0.452 120.003 119.800 -0.415 0.000 2.309 142 Q HA 0.396 4.736 4.340 -0.000 0.000 0.273 142 Q C -2.044 173.655 176.000 -0.501 0.000 1.040 142 Q CA -0.725 54.819 55.803 -0.431 0.000 0.834 142 Q CB 2.791 31.409 28.738 -0.202 0.000 1.345 142 Q HN 0.059 nan 8.270 nan 0.000 0.414 143 V N 1.737 121.333 119.914 -0.530 0.000 2.656 143 V HA 0.753 4.873 4.120 -0.000 0.000 0.307 143 V C -0.058 175.949 176.094 -0.144 0.000 1.051 143 V CA -0.478 61.580 62.300 -0.403 0.000 0.893 143 V CB 2.060 33.537 31.823 -0.575 0.000 0.999 143 V HN 0.838 nan 8.190 nan 0.000 0.426 144 G N 2.688 111.421 108.800 -0.112 0.000 2.370 144 G HA2 0.677 4.636 3.960 -0.000 0.000 0.317 144 G HA3 0.677 4.636 3.960 -0.000 0.000 0.317 144 G C -0.399 174.484 174.900 -0.029 0.000 1.162 144 G CA -0.164 44.914 45.100 -0.036 0.000 0.922 144 G HN 1.067 nan 8.290 nan 0.000 0.454 145 A N 2.552 125.408 122.820 0.060 0.000 2.305 145 A HA 0.819 5.139 4.320 -0.000 0.000 0.322 145 A C 0.207 177.803 177.584 0.019 0.000 1.187 145 A CA -0.475 51.597 52.037 0.058 0.000 0.825 145 A CB 1.222 20.434 19.000 0.354 0.000 1.164 145 A HN 0.553 nan 8.150 nan 0.000 0.498 146 T N 2.203 116.760 114.554 0.005 0.000 2.786 146 T HA 0.557 4.907 4.350 -0.000 0.000 0.283 146 T C -0.264 174.547 174.700 0.185 0.000 0.992 146 T CA -0.327 61.797 62.100 0.040 0.000 0.954 146 T CB 0.915 69.791 68.868 0.014 0.000 0.934 146 T HN 1.265 nan 8.240 nan 0.000 0.440 147 V N 1.075 121.144 119.914 0.259 0.000 2.656 147 V HA 0.744 4.864 4.120 -0.000 0.000 0.307 147 V C -0.769 175.629 176.094 0.508 0.000 1.051 147 V CA -0.954 61.642 62.300 0.492 0.000 0.893 147 V CB 2.063 34.283 31.823 0.661 0.000 0.999 147 V HN 0.827 nan 8.190 nan 0.000 0.426 148 E N 4.069 124.565 120.200 0.493 0.000 2.199 148 E HA 0.752 5.102 4.350 -0.000 0.000 0.269 148 E C -1.485 175.355 176.600 0.402 0.000 0.899 148 E CA -0.461 56.133 56.400 0.323 0.000 0.772 148 E CB 2.518 32.318 29.700 0.166 0.000 1.155 148 E HN 0.807 nan 8.360 nan 0.000 0.408 149 F N -1.249 118.726 119.950 0.042 0.000 2.631 149 F HA 0.578 5.105 4.527 -0.000 0.000 0.308 149 F C -0.484 175.213 175.800 -0.172 0.000 1.097 149 F CA -1.101 56.788 58.000 -0.185 0.000 0.952 149 F CB 0.954 39.554 39.000 -0.667 0.000 1.307 149 F HN 0.225 nan 8.300 nan 0.000 0.450 150 T N -0.115 114.391 114.554 -0.080 0.000 2.943 150 T HA 0.851 5.201 4.350 -0.000 0.000 0.284 150 T C -0.902 173.753 174.700 -0.075 0.000 1.015 150 T CA -0.741 61.283 62.100 -0.125 0.000 1.042 150 T CB 1.773 70.594 68.868 -0.079 0.000 1.055 150 T HN 0.721 nan 8.240 nan 0.000 0.500 151 V N 0.753 120.608 119.914 -0.099 0.000 2.962 151 V HA 0.767 4.887 4.120 -0.000 0.000 0.313 151 V C 1.029 177.082 176.094 -0.067 0.000 1.099 151 V CA -0.723 61.526 62.300 -0.085 0.000 0.971 151 V CB 2.003 33.765 31.823 -0.102 0.000 1.028 151 V HN 1.269 nan 8.190 nan 0.000 0.430 152 G N 0.389 109.161 108.800 -0.047 0.000 2.494 152 G HA2 0.215 4.175 3.960 -0.000 0.000 0.270 152 G HA3 0.215 4.175 3.960 -0.000 0.000 0.270 152 G C 0.346 175.234 174.900 -0.019 0.000 1.423 152 G CA 0.018 45.098 45.100 -0.033 0.000 1.055 152 G HN 0.704 nan 8.290 nan 0.000 0.536 153 D N -0.205 120.187 120.400 -0.013 0.000 2.183 153 D HA -0.019 4.621 4.640 -0.000 0.000 0.203 153 D C 0.735 177.046 176.300 0.018 0.000 0.969 153 D CA 0.819 54.818 54.000 -0.002 0.000 0.842 153 D CB 0.103 40.899 40.800 -0.006 0.000 0.957 153 D HN 0.276 nan 8.370 nan 0.000 0.484 154 K N 1.850 122.270 120.400 0.032 0.000 2.368 154 K HA 0.232 4.551 4.320 -0.000 0.000 0.282 154 K C -2.444 174.230 176.600 0.123 0.000 1.035 154 K CA -1.460 54.876 56.287 0.082 0.000 0.973 154 K CB 0.454 33.001 32.500 0.078 0.000 0.957 154 K HN -0.094 nan 8.250 nan 0.000 0.474 155 P HA -0.011 nan 4.420 nan 0.000 0.268 155 P C -0.889 176.416 177.300 0.008 0.000 1.205 155 P CA -0.169 62.963 63.100 0.053 0.000 0.771 155 P CB 0.603 32.355 31.700 0.087 0.000 0.858 156 V N 4.327 124.151 119.914 -0.149 0.000 2.384 156 V HA 0.325 4.444 4.120 -0.000 0.000 0.287 156 V C 0.185 176.162 176.094 -0.194 0.000 1.020 156 V CA -0.426 61.671 62.300 -0.337 0.000 0.850 156 V CB 1.060 32.602 31.823 -0.468 0.000 0.987 156 V HN 0.567 nan 8.190 nan 0.000 0.436 157 N N 4.115 122.739 118.700 -0.126 0.000 2.284 157 N HA 0.268 5.008 4.740 -0.000 0.000 0.300 157 N C 0.019 175.580 175.510 0.085 0.000 1.047 157 N CA -0.480 52.588 53.050 0.031 0.000 0.821 157 N CB 1.003 39.535 38.487 0.074 0.000 1.337 157 N HN 0.701 nan 8.380 nan 0.000 0.482 158 N N 2.258 121.066 118.700 0.181 0.000 2.746 158 N HA -0.230 4.510 4.740 -0.000 0.000 0.250 158 N C -1.512 174.191 175.510 0.322 0.000 1.055 158 N CA 0.259 53.453 53.050 0.241 0.000 0.699 158 N CB -1.596 37.001 38.487 0.183 0.000 0.919 158 N HN 0.442 nan 8.380 nan 0.000 0.548 159 F N 1.663 121.708 119.950 0.158 0.000 2.467 159 F HA 0.537 5.064 4.527 -0.000 0.000 0.362 159 F C 0.824 176.856 175.800 0.386 0.000 1.090 159 F CA -0.403 57.693 58.000 0.160 0.000 1.202 159 F CB 0.524 39.525 39.000 0.002 0.000 1.113 159 F HN 0.358 nan 8.300 nan 0.000 0.541 163 E N 7.243 127.473 120.200 0.050 0.000 2.145 163 E HA 0.577 4.927 4.350 -0.000 0.000 0.270 163 E C -1.087 175.600 176.600 0.146 0.000 0.906 163 E CA -0.744 55.709 56.400 0.088 0.000 0.761 163 E CB 1.379 31.218 29.700 0.233 0.000 1.116 163 E HN 0.470 nan 8.360 nan 0.000 0.408 164 R N 3.362 123.878 120.500 0.026 0.000 2.494 164 R HA 0.399 4.739 4.340 -0.000 0.000 0.305 164 R C -0.603 175.558 176.300 -0.232 0.000 0.959 164 R CA -0.752 55.309 56.100 -0.064 0.000 0.864 164 R CB 1.480 31.793 30.300 0.020 0.000 1.159 164 R HN 0.529 nan 8.270 nan 0.000 0.446 165 H N 2.828 121.735 119.070 -0.272 0.000 2.469 165 H HA 0.329 4.885 4.556 -0.000 0.000 0.342 165 H C -0.848 174.262 175.328 -0.363 0.000 1.115 165 H CA -0.438 55.521 56.048 -0.148 0.000 1.204 165 H CB 1.695 31.413 29.762 -0.074 0.000 1.492 165 H HN 0.519 nan 8.280 nan 0.000 0.499 166 Y N 1.105 121.516 120.300 0.186 0.000 2.524 166 Y HA 0.223 4.773 4.550 -0.000 0.000 0.347 166 Y C -0.773 175.258 175.900 0.218 0.000 1.005 166 Y CA -1.100 57.094 58.100 0.156 0.000 1.025 166 Y CB 1.970 40.487 38.460 0.096 0.000 1.275 166 Y HN 0.453 nan 8.280 nan 0.000 0.460 167 F N 4.598 124.679 119.950 0.219 0.000 2.402 167 F HA 0.636 5.163 4.527 -0.000 0.000 0.355 167 F C 0.508 176.388 175.800 0.133 0.000 1.123 167 F CA -0.859 57.237 58.000 0.159 0.000 1.021 167 F CB 0.252 39.311 39.000 0.099 0.000 1.160 167 F HN 0.754 nan 8.300 nan 0.000 0.451 168 R N 2.177 122.360 120.500 -0.528 0.000 3.934 168 R HA -0.330 4.010 4.340 -0.000 0.000 0.384 168 R C 0.059 176.269 176.300 -0.149 0.000 0.241 168 R CA 1.647 57.486 56.100 -0.435 0.000 1.241 168 R CB -1.068 28.854 30.300 -0.630 0.000 0.999 168 R HN 0.630 nan 8.270 nan 0.000 0.562 169 N N 2.072 120.711 118.700 -0.102 0.000 2.279 169 N HA 0.082 4.822 4.740 -0.000 0.000 0.226 169 N C -0.725 174.832 175.510 0.079 0.000 1.126 169 N CA 0.412 53.442 53.050 -0.034 0.000 0.846 169 N CB 0.683 39.137 38.487 -0.055 0.000 1.050 169 N HN 0.256 nan 8.380 nan 0.000 0.502 170 Q N 0.870 120.761 119.800 0.152 0.000 2.333 170 Q HA 0.268 4.608 4.340 -0.000 0.000 0.265 170 Q C -0.614 175.552 176.000 0.276 0.000 0.989 170 Q CA -0.899 55.022 55.803 0.197 0.000 0.842 170 Q CB 2.514 31.349 28.738 0.162 0.000 1.262 170 Q HN 0.097 nan 8.270 nan 0.000 0.451 171 L N 3.597 124.965 121.223 0.242 0.000 2.513 171 L HA -0.011 4.329 4.340 -0.000 0.000 0.272 171 L C -0.037 176.794 176.870 -0.065 0.000 1.187 171 L CA 0.885 55.718 54.840 -0.012 0.000 0.895 171 L CB 0.251 42.278 42.059 -0.053 0.000 1.147 171 L HN 0.783 nan 8.230 nan 0.000 0.483 172 L N 3.330 124.471 121.223 -0.136 0.000 2.262 172 L HA 0.312 4.651 4.340 -0.000 0.000 0.197 172 L C 0.500 177.259 176.870 -0.185 0.000 1.073 172 L CA 0.252 55.031 54.840 -0.103 0.000 0.800 172 L CB -0.142 41.877 42.059 -0.067 0.000 0.987 172 L HN 0.682 nan 8.230 nan 0.000 0.470 173 K N -1.009 119.239 120.400 -0.254 0.000 2.610 173 K HA 0.325 4.645 4.320 -0.000 0.000 0.278 173 K C -1.463 174.870 176.600 -0.445 0.000 0.964 173 K CA -0.310 55.741 56.287 -0.393 0.000 0.859 173 K CB 2.059 34.252 32.500 -0.512 0.000 1.434 173 K HN -0.142 nan 8.250 nan 0.000 0.410 174 S N 2.785 118.155 115.700 -0.549 0.000 2.500 174 S HA 0.751 5.221 4.470 -0.000 0.000 0.301 174 S C -1.539 172.671 174.600 -0.650 0.000 1.092 174 S CA -0.607 57.350 58.200 -0.404 0.000 1.030 174 S CB 0.342 63.400 63.200 -0.236 0.000 1.031 174 S HN 0.371 nan 8.310 nan 0.000 0.483 175 F N 2.597 122.432 119.950 -0.191 0.000 2.482 175 F HA 0.451 4.978 4.527 -0.000 0.000 0.331 175 F C 0.181 175.572 175.800 -0.681 0.000 1.115 175 F CA -0.861 56.826 58.000 -0.522 0.000 0.955 175 F CB 1.670 40.320 39.000 -0.583 0.000 1.136 175 F HN 0.455 nan 8.300 nan 0.000 0.452 176 D N 3.550 123.556 120.400 -0.658 0.000 2.453 176 D HA 0.356 4.996 4.640 -0.000 0.000 0.238 176 D C -1.416 174.495 176.300 -0.648 0.000 1.088 176 D CA -0.235 53.458 54.000 -0.511 0.000 0.854 176 D CB 0.466 41.102 40.800 -0.273 0.000 1.076 176 D HN 0.103 nan 8.370 nan 0.000 0.533 177 F N 2.077 121.819 119.950 -0.346 0.000 2.508 177 F HA 0.385 4.912 4.527 -0.000 0.000 0.325 177 F C 0.685 176.204 175.800 -0.468 0.000 1.090 177 F CA -0.692 57.049 58.000 -0.431 0.000 0.945 177 F CB 1.589 40.065 39.000 -0.874 0.000 1.156 177 F HN 0.235 nan 8.300 nan 0.000 0.463 178 H N 3.178 122.263 119.070 0.026 0.000 2.551 178 H HA 0.280 4.836 4.556 -0.000 0.000 0.321 178 H C -0.748 174.632 175.328 0.085 0.000 1.028 178 H CA -0.641 55.456 56.048 0.081 0.000 1.215 178 H CB 1.090 30.914 29.762 0.104 0.000 1.414 178 H HN 0.379 nan 8.280 nan 0.000 0.480 179 F N 0.986 121.058 119.950 0.204 0.000 2.450 179 F HA 0.172 4.699 4.527 -0.000 0.000 0.339 179 F C 1.719 177.703 175.800 0.307 0.000 1.146 179 F CA 0.276 58.439 58.000 0.271 0.000 1.267 179 F CB 0.572 39.727 39.000 0.258 0.000 1.178 179 F HN 0.544 nan 8.300 nan 0.000 0.585 180 G N 1.125 110.205 108.800 0.466 0.000 2.486 180 G HA2 0.076 4.036 3.960 -0.000 0.000 0.272 180 G HA3 0.076 4.036 3.960 -0.000 0.000 0.272 180 G C -0.995 174.150 174.900 0.408 0.000 1.426 180 G CA -0.614 44.710 45.100 0.374 0.000 1.058 180 G HN 0.512 nan 8.290 nan 0.000 0.531 181 F N -0.256 119.831 119.950 0.228 0.000 2.578 181 F HA 0.330 4.857 4.527 -0.000 0.000 0.376 181 F C 0.287 176.213 175.800 0.210 0.000 1.085 181 F CA -1.010 57.106 58.000 0.193 0.000 1.260 181 F CB 0.215 39.291 39.000 0.126 0.000 1.095 181 F HN 0.208 nan 8.300 nan 0.000 0.573 182 C N 8.546 127.433 119.300 -0.689 0.000 2.239 182 C HA 0.459 4.919 4.460 -0.000 0.000 0.325 182 C C 0.321 174.858 174.990 -0.755 0.000 1.231 182 C CA -1.190 57.562 59.018 -0.444 0.000 1.652 182 C CB -0.875 26.777 27.740 -0.147 0.000 2.284 182 C HN 0.605 nan 8.230 nan 0.000 0.499 183 I N 5.978 126.333 120.570 -0.359 0.000 2.452 183 I HA 0.169 4.339 4.170 -0.000 0.000 0.287 183 I C -1.935 174.106 176.117 -0.126 0.000 1.079 183 I CA -1.208 60.012 61.300 -0.134 0.000 1.387 183 I CB 0.484 38.509 38.000 0.042 0.000 1.404 183 I HN 0.329 nan 8.210 nan 0.000 0.522 184 P HA 0.034 nan 4.420 nan 0.000 0.269 184 P C 0.061 177.339 177.300 -0.036 0.000 1.215 184 P CA 0.069 63.138 63.100 -0.051 0.000 0.780 184 P CB 0.504 32.202 31.700 -0.003 0.000 0.898 185 S N -0.883 114.792 115.700 -0.041 0.000 3.581 185 S HA -0.117 4.353 4.470 -0.000 0.000 0.354 185 S C 0.239 174.811 174.600 -0.046 0.000 1.059 185 S CA 1.267 59.445 58.200 -0.036 0.000 1.060 185 S CB -2.315 60.874 63.200 -0.017 0.000 0.908 185 S HN 0.808 nan 8.310 nan 0.000 0.475 186 S N -1.335 114.320 115.700 -0.075 0.000 2.643 186 S HA 0.669 5.139 4.470 -0.000 0.000 0.270 186 S C -1.009 173.503 174.600 -0.147 0.000 1.166 186 S CA -1.262 56.886 58.200 -0.086 0.000 0.815 186 S CB 1.701 64.862 63.200 -0.064 0.000 1.139 186 S HN 0.313 nan 8.310 nan 0.000 0.472 187 K N 0.638 120.952 120.400 -0.144 0.000 2.249 187 K HA 0.353 4.673 4.320 -0.000 0.000 0.280 187 K C -0.886 175.536 176.600 -0.297 0.000 1.033 187 K CA -0.329 55.835 56.287 -0.205 0.000 0.946 187 K CB 0.307 32.735 32.500 -0.121 0.000 1.005 187 K HN 0.631 nan 8.250 nan 0.000 0.469 188 N N 1.584 119.945 118.700 -0.564 0.000 2.265 188 N HA 0.339 5.079 4.740 -0.000 0.000 0.300 188 N C -1.376 173.837 175.510 -0.495 0.000 1.148 188 N CA -0.562 52.103 53.050 -0.641 0.000 0.772 188 N CB 2.353 40.169 38.487 -1.118 0.000 1.434 188 N HN 0.467 nan 8.380 nan 0.000 0.481 189 T N 0.361 114.824 114.554 -0.151 0.000 2.861 189 T HA 0.443 4.793 4.350 -0.000 0.000 0.287 189 T C -1.001 173.809 174.700 0.184 0.000 1.003 189 T CA -0.322 61.810 62.100 0.053 0.000 0.977 189 T CB 1.490 70.379 68.868 0.036 0.000 0.996 189 T HN 0.548 nan 8.240 nan 0.000 0.448 190 C N 2.698 122.145 119.300 0.245 0.000 2.888 190 C HA 0.716 5.176 4.460 -0.000 0.000 0.308 190 C C -1.178 173.737 174.990 -0.125 0.000 1.213 190 C CA -0.528 58.564 59.018 0.124 0.000 1.461 190 C CB 1.341 29.245 27.740 0.273 0.000 1.934 190 C HN 1.057 nan 8.230 nan 0.000 0.474 191 E N 3.261 123.338 120.200 -0.205 0.000 2.191 191 E HA 0.500 4.850 4.350 -0.000 0.000 0.263 191 E C -1.173 175.229 176.600 -0.330 0.000 0.881 191 E CA -0.392 55.872 56.400 -0.226 0.000 0.757 191 E CB 0.726 30.375 29.700 -0.085 0.000 1.147 191 E HN 0.807 nan 8.360 nan 0.000 0.414 192 H N 3.916 122.818 119.070 -0.280 0.000 2.492 192 H HA 0.377 4.932 4.556 -0.000 0.000 0.345 192 H C -0.259 174.852 175.328 -0.361 0.000 1.136 192 H CA -0.721 54.928 56.048 -0.665 0.000 1.202 192 H CB 1.149 30.054 29.762 -1.429 0.000 1.524 192 H HN 0.425 nan 8.280 nan 0.000 0.506 193 I N 3.525 124.017 120.570 -0.129 0.000 2.362 193 I HA 0.136 4.306 4.170 -0.000 0.000 0.289 193 I C -0.405 175.777 176.117 0.109 0.000 0.994 193 I CA -0.683 60.636 61.300 0.031 0.000 1.158 193 I CB 0.283 38.310 38.000 0.046 0.000 1.315 193 I HN 0.464 nan 8.210 nan 0.000 0.451 194 Y N 4.018 124.327 120.300 0.014 0.000 2.385 194 Y HA 0.282 4.832 4.550 -0.000 0.000 0.341 194 Y C 0.349 176.271 175.900 0.037 0.000 0.965 194 Y CA -0.551 57.563 58.100 0.024 0.000 1.180 194 Y CB 1.018 39.397 38.460 -0.136 0.000 1.139 194 Y HN 0.423 nan 8.280 nan 0.000 0.502 195 D N 4.381 125.023 120.400 0.404 0.000 2.317 195 D HA 0.168 4.808 4.640 -0.000 0.000 0.234 195 D C -0.644 175.976 176.300 0.533 0.000 1.112 195 D CA -0.148 54.017 54.000 0.275 0.000 0.840 195 D CB 0.790 41.700 40.800 0.183 0.000 1.078 195 D HN 0.214 nan 8.370 nan 0.000 0.486 196 F N 3.737 123.762 119.950 0.124 0.000 2.427 196 F HA 0.256 4.783 4.527 -0.000 0.000 0.352 196 F C -1.357 174.456 175.800 0.021 0.000 1.100 196 F CA -3.033 55.020 58.000 0.089 0.000 1.191 196 F CB 0.129 39.113 39.000 -0.026 0.000 1.128 196 F HN 0.076 nan 8.300 nan 0.000 0.533 197 P HA 0.182 nan 4.420 nan 0.000 0.280 197 P C -2.690 174.628 177.300 0.031 0.000 1.244 197 P CA -1.415 61.714 63.100 0.049 0.000 0.784 197 P CB 0.492 32.178 31.700 -0.024 0.000 0.913 198 P HA 0.123 nan 4.420 nan 0.000 0.266 198 P C -0.150 177.134 177.300 -0.027 0.000 1.215 198 P CA 0.371 63.471 63.100 -0.001 0.000 0.763 198 P CB 0.600 32.296 31.700 -0.006 0.000 0.806 199 L N 2.198 123.394 121.223 -0.045 0.000 2.379 199 L HA 0.276 4.616 4.340 -0.000 0.000 0.269 199 L C 1.375 178.209 176.870 -0.061 0.000 1.084 199 L CA -0.728 54.071 54.840 -0.069 0.000 0.802 199 L CB 0.859 42.852 42.059 -0.111 0.000 1.175 199 L HN 0.426 nan 8.230 nan 0.000 0.448 200 S N 0.227 115.891 115.700 -0.059 0.000 2.585 200 S HA 0.085 4.555 4.470 -0.000 0.000 0.273 200 S C 0.826 175.391 174.600 -0.058 0.000 1.339 200 S CA -0.659 57.513 58.200 -0.048 0.000 1.028 200 S CB 1.201 64.379 63.200 -0.036 0.000 0.906 200 S HN 0.587 nan 8.310 nan 0.000 0.528 201 E N 1.905 122.078 120.200 -0.044 0.000 2.110 201 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 201 E C 1.806 178.376 176.600 -0.050 0.000 0.988 201 E CA 1.594 57.967 56.400 -0.045 0.000 0.804 201 E CB -0.397 29.285 29.700 -0.030 0.000 0.745 201 E HN 0.845 nan 8.360 nan 0.000 0.458 202 E N 0.782 120.958 120.200 -0.039 0.000 2.077 202 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 202 E C 2.022 178.583 176.600 -0.065 0.000 0.989 202 E CA 0.589 56.970 56.400 -0.032 0.000 0.800 202 E CB -0.249 29.445 29.700 -0.010 0.000 0.746 202 E HN 0.079 nan 8.360 nan 0.000 0.452 203 L N 0.664 121.830 121.223 -0.094 0.000 2.056 203 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 203 L C 1.949 178.654 176.870 -0.274 0.000 1.078 203 L CA 1.525 56.254 54.840 -0.186 0.000 0.749 203 L CB -0.305 41.661 42.059 -0.155 0.000 0.901 203 L HN 0.145 nan 8.230 nan 0.000 0.433 204 I N -0.931 119.521 120.570 -0.197 0.000 2.208 204 I HA -0.330 3.839 4.170 -0.000 0.000 0.245 204 I C 2.393 178.410 176.117 -0.166 0.000 1.097 204 I CA 1.476 62.656 61.300 -0.201 0.000 1.363 204 I CB -0.472 37.447 38.000 -0.135 0.000 1.051 204 I HN 0.241 nan 8.210 nan 0.000 0.413 205 S N -0.086 115.547 115.700 -0.112 0.000 2.370 205 S HA -0.109 4.360 4.470 -0.000 0.000 0.226 205 S C 1.015 175.576 174.600 -0.065 0.000 1.033 205 S CA 0.964 59.123 58.200 -0.069 0.000 1.011 205 S CB -0.276 62.903 63.200 -0.035 0.000 0.852 205 S HN 0.341 nan 8.310 nan 0.000 0.457 209 R N 1.255 121.719 120.500 -0.060 0.000 2.189 209 R HA 0.029 4.369 4.340 -0.000 0.000 0.218 209 R C 0.243 176.323 176.300 -0.367 0.000 1.074 209 R CA 1.110 57.078 56.100 -0.220 0.000 0.991 209 R CB 0.223 30.343 30.300 -0.300 0.000 0.883 209 R HN 0.331 nan 8.270 nan 0.000 0.457 210 H N 1.114 120.268 119.070 0.140 0.000 2.418 210 H HA 0.266 4.821 4.556 -0.000 0.000 0.238 210 H C -2.358 173.059 175.328 0.148 0.000 1.403 210 H CA -2.295 53.862 56.048 0.181 0.000 1.419 210 H CB 1.034 30.987 29.762 0.318 0.000 1.463 210 H HN 0.219 nan 8.280 nan 0.000 0.515 211 P HA -0.102 nan 4.420 nan 0.000 0.266 211 P C -0.300 176.849 177.300 -0.251 0.000 1.195 211 P CA 0.212 63.118 63.100 -0.323 0.000 0.768 211 P CB 0.920 32.218 31.700 -0.669 0.000 0.838 212 Y N -0.843 119.559 120.300 0.170 0.000 4.929 212 Y HA -0.211 4.339 4.550 -0.000 0.000 0.253 212 Y C 1.440 177.450 175.900 0.183 0.000 0.946 212 Y CA 1.210 59.401 58.100 0.153 0.000 1.905 212 Y CB -2.867 35.649 38.460 0.094 0.000 1.400 212 Y HN 0.450 nan 8.280 nan 0.000 0.531 213 E N -0.223 120.158 120.200 0.302 0.000 2.489 213 E HA 0.077 4.427 4.350 -0.000 0.000 0.193 213 E C 0.281 177.013 176.600 0.220 0.000 1.057 213 E CA 0.638 57.139 56.400 0.167 0.000 0.866 213 E CB 0.231 29.945 29.700 0.024 0.000 0.916 213 E HN 0.270 nan 8.360 nan 0.000 0.500 214 T N 1.742 116.567 114.554 0.451 0.000 2.744 214 T HA 0.284 4.634 4.350 -0.000 0.000 0.291 214 T C -0.286 174.727 174.700 0.522 0.000 0.957 214 T CA -0.221 62.200 62.100 0.535 0.000 1.002 214 T CB 1.106 70.346 68.868 0.621 0.000 0.919 214 T HN 0.004 nan 8.240 nan 0.000 0.468 215 Q N 1.347 121.418 119.800 0.452 0.000 2.495 215 Q HA 0.737 5.077 4.340 -0.000 0.000 0.287 215 Q C -0.908 175.344 176.000 0.419 0.000 1.078 215 Q CA -1.139 54.931 55.803 0.445 0.000 0.793 215 Q CB 2.382 31.286 28.738 0.276 0.000 1.459 215 Q HN 0.731 nan 8.270 nan 0.000 0.422 216 S N -0.223 115.681 115.700 0.339 0.000 2.564 216 S HA 0.612 5.082 4.470 -0.000 0.000 0.274 216 S C -1.486 173.155 174.600 0.067 0.000 1.124 216 S CA -0.914 57.352 58.200 0.112 0.000 0.869 216 S CB 2.016 65.084 63.200 -0.221 0.000 1.105 216 S HN 0.464 nan 8.310 nan 0.000 0.472 217 D N 1.328 121.720 120.400 -0.013 0.000 2.502 217 D HA 0.556 5.196 4.640 -0.000 0.000 0.249 217 D C -1.064 174.968 176.300 -0.447 0.000 1.092 217 D CA -0.227 53.649 54.000 -0.207 0.000 0.839 217 D CB 2.147 42.774 40.800 -0.288 0.000 1.264 217 D HN 0.493 nan 8.370 nan 0.000 0.511 218 S N 2.087 117.559 115.700 -0.380 0.000 2.474 218 S HA 0.467 4.937 4.470 -0.000 0.000 0.321 218 S C -0.508 173.827 174.600 -0.442 0.000 1.080 218 S CA -0.631 57.365 58.200 -0.340 0.000 1.106 218 S CB 0.352 63.497 63.200 -0.092 0.000 0.984 218 S HN 0.205 nan 8.310 nan 0.000 0.464 219 F N 2.575 122.415 119.950 -0.183 0.000 2.427 219 F HA 0.505 5.032 4.527 -0.000 0.000 0.346 219 F C -0.374 175.200 175.800 -0.377 0.000 1.120 219 F CA -0.879 56.981 58.000 -0.234 0.000 1.033 219 F CB 0.870 39.758 39.000 -0.186 0.000 1.126 219 F HN 0.444 nan 8.300 nan 0.000 0.462 220 Y N 2.792 123.055 120.300 -0.062 0.000 2.352 220 Y HA 0.592 5.142 4.550 -0.000 0.000 0.339 220 Y C -0.794 174.999 175.900 -0.178 0.000 0.992 220 Y CA -1.241 56.889 58.100 0.049 0.000 1.100 220 Y CB 1.240 39.853 38.460 0.255 0.000 1.192 220 Y HN 0.368 nan 8.280 nan 0.000 0.458 221 F N 1.393 121.569 119.950 0.376 0.000 2.546 221 F HA 0.750 5.277 4.527 -0.000 0.000 0.320 221 F C -0.703 175.283 175.800 0.310 0.000 1.076 221 F CA -1.307 56.861 58.000 0.281 0.000 0.928 221 F CB 1.790 40.888 39.000 0.163 0.000 1.189 221 F HN 0.029 nan 8.300 nan 0.000 0.465 222 V N 1.696 121.828 119.914 0.364 0.000 2.525 222 V HA 0.292 4.412 4.120 -0.000 0.000 0.299 222 V C -0.872 175.315 176.094 0.154 0.000 1.034 222 V CA -1.080 61.301 62.300 0.135 0.000 0.863 222 V CB 1.462 33.111 31.823 -0.290 0.000 0.999 222 V HN 0.815 nan 8.190 nan 0.000 0.423 223 D N 3.636 124.119 120.400 0.139 0.000 2.708 223 D HA -0.178 4.462 4.640 -0.000 0.000 0.236 223 D C 0.656 177.048 176.300 0.152 0.000 1.146 223 D CA 1.432 55.511 54.000 0.132 0.000 0.662 223 D CB -0.619 40.250 40.800 0.115 0.000 1.059 223 D HN 0.949 nan 8.370 nan 0.000 0.428 224 D N -1.909 118.593 120.400 0.171 0.000 3.079 224 D HA -0.239 4.401 4.640 -0.000 0.000 0.214 224 D C 0.292 176.750 176.300 0.263 0.000 1.145 224 D CA 1.034 55.111 54.000 0.128 0.000 0.958 224 D CB -0.625 40.205 40.800 0.050 0.000 1.117 224 D HN 0.520 nan 8.370 nan 0.000 0.416 225 R N 0.200 120.913 120.500 0.355 0.000 2.445 225 R HA 0.467 4.807 4.340 -0.000 0.000 0.308 225 R C -0.063 176.463 176.300 0.377 0.000 0.961 225 R CA -0.997 55.311 56.100 0.348 0.000 0.862 225 R CB 1.703 32.144 30.300 0.235 0.000 1.144 225 R HN -0.049 nan 8.270 nan 0.000 0.447 226 L N 5.129 126.504 121.223 0.254 0.000 2.477 226 L HA 0.094 4.434 4.340 -0.000 0.000 0.272 226 L C -0.176 176.711 176.870 0.027 0.000 1.157 226 L CA 0.329 55.087 54.840 -0.137 0.000 0.889 226 L CB 0.616 42.586 42.059 -0.149 0.000 1.158 226 L HN 0.474 nan 8.230 nan 0.000 0.473 230 N N 3.620 122.576 118.700 0.426 0.000 2.384 230 N HA 0.395 5.135 4.740 -0.000 0.000 0.301 230 N C -0.928 174.695 175.510 0.187 0.000 1.133 230 N CA -0.573 52.636 53.050 0.265 0.000 0.853 230 N CB 2.359 40.967 38.487 0.201 0.000 1.241 230 N HN 0.530 nan 8.380 nan 0.000 0.502 231 K N 0.505 121.006 120.400 0.169 0.000 2.340 231 K HA 0.905 5.225 4.320 -0.000 0.000 0.244 231 K C -1.106 175.492 176.600 -0.004 0.000 0.973 231 K CA -0.912 55.434 56.287 0.098 0.000 0.828 231 K CB 2.282 34.829 32.500 0.078 0.000 1.226 231 K HN 0.620 nan 8.250 nan 0.000 0.437 232 A N 1.254 124.058 122.820 -0.028 0.000 2.610 232 A HA 0.582 4.902 4.320 -0.000 0.000 0.291 232 A C -2.063 175.450 177.584 -0.117 0.000 1.086 232 A CA -0.793 51.037 52.037 -0.346 0.000 0.677 232 A CB 1.435 20.275 19.000 -0.266 0.000 1.278 232 A HN 0.790 nan 8.150 nan 0.000 0.414 233 D N -1.201 119.000 120.400 -0.331 0.000 2.581 233 D HA 0.707 5.347 4.640 -0.000 0.000 0.232 233 D C -1.440 174.709 176.300 -0.252 0.000 1.143 233 D CA -0.368 53.655 54.000 0.039 0.000 0.881 233 D CB 0.748 41.742 40.800 0.324 0.000 1.500 233 D HN 0.368 nan 8.370 nan 0.000 0.458 234 Y N -0.845 119.523 120.300 0.115 0.000 2.545 234 Y HA 0.654 5.204 4.550 -0.000 0.000 0.348 234 Y C -0.003 175.651 175.900 -0.411 0.000 1.002 234 Y CA -1.167 56.821 58.100 -0.186 0.000 1.039 234 Y CB 2.604 40.883 38.460 -0.300 0.000 1.271 234 Y HN 0.474 nan 8.280 nan 0.000 0.467 235 S N 0.699 116.082 115.700 -0.529 0.000 2.521 235 S HA 0.574 5.044 4.470 -0.000 0.000 0.295 235 S C -1.437 172.775 174.600 -0.646 0.000 1.098 235 S CA -0.407 57.419 58.200 -0.622 0.000 0.999 235 S CB 0.450 63.282 63.200 -0.613 0.000 1.034 235 S HN 0.571 nan 8.310 nan 0.000 0.483 236 Y N 2.129 122.410 120.300 -0.032 0.000 2.713 236 Y HA 0.335 4.885 4.550 -0.000 0.000 0.269 236 Y C 1.440 177.353 175.900 0.023 0.000 1.106 236 Y CA -0.471 57.657 58.100 0.047 0.000 1.174 236 Y CB 0.500 38.995 38.460 0.060 0.000 1.186 236 Y HN 0.587 nan 8.280 nan 0.000 0.555 237 S N -0.421 115.309 115.700 0.051 0.000 2.556 237 S HA 0.356 4.825 4.470 -0.000 0.000 0.216 237 S C 1.405 176.035 174.600 0.050 0.000 0.970 237 S CA 0.350 58.573 58.200 0.037 0.000 0.912 237 S CB -0.064 63.124 63.200 -0.021 0.000 0.790 237 S HN 0.806 nan 8.310 nan 0.000 0.504 238 G N 0.687 109.529 108.800 0.070 0.000 2.697 238 G HA2 0.228 4.188 3.960 -0.000 0.000 0.240 238 G HA3 0.228 4.188 3.960 -0.000 0.000 0.240 238 G C -0.058 174.874 174.900 0.054 0.000 1.346 238 G CA -0.169 44.979 45.100 0.080 0.000 0.887 238 G HN 1.253 nan 8.290 nan 0.000 0.569 239 T N 0.000 114.589 114.554 0.058 0.000 3.816 239 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 239 T CA 0.000 62.129 62.100 0.049 0.000 1.349 239 T CB 0.000 68.896 68.868 0.046 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658