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 3nay_1_B DATA FIRST_RESID 76 DATA SEQUENCE KKRPEDFKFG KILGEGSFST VVLARELATS REYAIKILEK RHIIKENKVP DATA SEQUENCE YVTRERDVMS RLDHPFFVKL YFTFQDDEKL YFGLSYAKNG ELLKYIRKIG DATA SEQUENCE SFDETCTRFY TAEIVSALEY LHGKGIIHRD LKPENILLNE DMHIQITDFG DATA SEQUENCE TAKVLSXXXX XXXXNXFVGT AQYVSPELLT EKSACKSSDL WALGCIIYQL DATA SEQUENCE VAGLPPFRAG NEYLIFQKII KLEYDFPEKF FPKARDLVEK LLVLDATKRL DATA SEQUENCE GCEEMEGYGP LKAHPFFESV TWENLHQQTP PKLTAYL 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 76 K HA 0.000 nan 4.320 nan 0.000 0.191 76 K C 0.000 176.510 176.600 -0.150 0.000 0.988 76 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 76 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 77 K N 1.736 122.000 120.400 -0.228 0.000 2.120 77 K HA 0.260 4.580 4.320 -0.000 0.000 0.245 77 K C 0.328 176.409 176.600 -0.866 0.000 1.024 77 K CA -0.277 55.681 56.287 -0.547 0.000 0.906 77 K CB 1.055 33.172 32.500 -0.640 0.000 1.051 77 K HN -0.002 nan 8.250 nan 0.000 0.491 78 R N 0.940 120.855 120.500 -0.976 0.000 2.707 78 R HA 0.193 4.533 4.340 -0.000 0.000 0.272 78 R C -2.265 173.768 176.300 -0.444 0.000 1.011 78 R CA -1.636 54.055 56.100 -0.683 0.000 0.893 78 R CB 1.693 31.830 30.300 -0.273 0.000 1.233 78 R HN 0.243 nan 8.270 nan 0.000 0.464 79 P HA -0.144 nan 4.420 nan 0.000 0.225 79 P C 0.743 178.228 177.300 0.309 0.000 1.148 79 P CA 0.887 64.140 63.100 0.255 0.000 0.779 79 P CB 0.279 32.054 31.700 0.126 0.000 0.780 80 E N 1.101 121.361 120.200 0.100 0.000 2.072 80 E HA -0.156 4.193 4.350 -0.000 0.000 0.191 80 E C 0.856 177.427 176.600 -0.049 0.000 0.985 80 E CA 0.977 57.402 56.400 0.041 0.000 0.801 80 E CB -0.425 29.265 29.700 -0.017 0.000 0.750 80 E HN 0.232 nan 8.360 nan 0.000 0.452 81 D N -0.178 120.106 120.400 -0.192 0.000 2.407 81 D HA -0.076 4.564 4.640 -0.000 0.000 0.234 81 D C -0.197 175.596 176.300 -0.845 0.000 1.029 81 D CA 0.639 54.329 54.000 -0.517 0.000 0.937 81 D CB -0.374 39.992 40.800 -0.723 0.000 0.882 81 D HN 0.075 nan 8.370 nan 0.000 0.531 82 F N -0.257 119.589 119.950 -0.173 0.000 2.599 82 F HA 0.324 4.851 4.527 -0.000 0.000 0.311 82 F C 0.235 175.872 175.800 -0.271 0.000 1.076 82 F CA -1.429 56.395 58.000 -0.293 0.000 0.937 82 F CB 1.724 40.376 39.000 -0.579 0.000 1.282 82 F HN -0.492 nan 8.300 nan 0.000 0.460 83 K N 2.184 122.528 120.400 -0.094 0.000 2.389 83 K HA 0.495 4.815 4.320 -0.000 0.000 0.261 83 K C -1.671 174.871 176.600 -0.098 0.000 1.014 83 K CA -0.257 56.011 56.287 -0.032 0.000 0.920 83 K CB 0.120 32.619 32.500 -0.001 0.000 1.149 83 K HN 0.416 nan 8.250 nan 0.000 0.444 84 F N 3.313 123.349 119.950 0.143 0.000 2.434 84 F HA 0.319 4.845 4.527 -0.000 0.000 0.358 84 F C 1.421 177.272 175.800 0.085 0.000 1.136 84 F CA 0.312 58.385 58.000 0.121 0.000 1.157 84 F CB 0.907 39.983 39.000 0.127 0.000 1.167 84 F HN 0.722 nan 8.300 nan 0.000 0.539 85 G N 3.594 112.502 108.800 0.180 0.000 3.137 85 G HA2 0.217 4.177 3.960 -0.000 0.000 0.163 85 G HA3 0.217 4.177 3.960 -0.000 0.000 0.163 85 G C -0.314 174.661 174.900 0.124 0.000 1.602 85 G CA -0.783 44.387 45.100 0.117 0.000 1.067 85 G HN 0.576 nan 8.290 nan 0.000 0.568 86 K N -0.563 119.890 120.400 0.088 0.000 2.336 86 K HA 0.290 4.610 4.320 -0.000 0.000 0.262 86 K C -0.648 176.012 176.600 0.100 0.000 0.992 86 K CA -0.163 56.176 56.287 0.087 0.000 0.927 86 K CB 0.920 33.467 32.500 0.078 0.000 0.956 86 K HN 0.180 nan 8.250 nan 0.000 0.495 87 I N 3.425 124.047 120.570 0.088 0.000 2.352 87 I HA -0.006 4.164 4.170 -0.000 0.000 0.290 87 I C 0.955 177.123 176.117 0.086 0.000 1.036 87 I CA -0.341 61.009 61.300 0.084 0.000 1.336 87 I CB 0.821 38.856 38.000 0.058 0.000 1.407 87 I HN 0.628 nan 8.210 nan 0.000 0.497 88 L N 5.596 126.882 121.223 0.105 0.000 2.168 88 L HA 0.366 4.706 4.340 -0.000 0.000 0.203 88 L C 1.095 178.015 176.870 0.083 0.000 1.078 88 L CA 0.177 55.090 54.840 0.120 0.000 0.780 88 L CB -0.345 41.822 42.059 0.181 0.000 0.939 88 L HN 0.727 nan 8.230 nan 0.000 0.451 89 G N -0.664 108.174 108.800 0.064 0.000 2.677 89 G HA2 0.522 4.482 3.960 -0.000 0.000 0.291 89 G HA3 0.522 4.482 3.960 -0.000 0.000 0.291 89 G C -1.765 173.141 174.900 0.010 0.000 1.435 89 G CA -0.371 44.748 45.100 0.033 0.000 0.826 89 G HN -0.081 nan 8.290 nan 0.000 0.491 90 E N -0.614 119.577 120.200 -0.015 0.000 2.246 90 E HA 0.556 4.905 4.350 -0.000 0.000 0.266 90 E C 0.290 176.842 176.600 -0.080 0.000 0.880 90 E CA -0.701 55.674 56.400 -0.042 0.000 0.762 90 E CB 2.243 31.921 29.700 -0.036 0.000 1.180 90 E HN 0.681 nan 8.360 nan 0.000 0.416 91 G N 0.559 109.281 108.800 -0.130 0.000 2.532 91 G HA2 0.119 4.079 3.960 -0.000 0.000 0.291 91 G HA3 0.119 4.079 3.960 -0.000 0.000 0.291 91 G C 0.663 175.394 174.900 -0.282 0.000 1.349 91 G CA -0.380 44.580 45.100 -0.233 0.000 1.038 91 G HN 0.486 nan 8.290 nan 0.000 0.518 92 S N -0.779 114.633 115.700 -0.481 0.000 2.402 92 S HA -0.061 4.409 4.470 -0.000 0.000 0.229 92 S C 1.014 175.480 174.600 -0.223 0.000 1.021 92 S CA 1.756 59.719 58.200 -0.395 0.000 0.974 92 S CB -0.283 62.618 63.200 -0.499 0.000 0.800 92 S HN 0.653 nan 8.310 nan 0.000 0.484 93 F N -0.078 119.864 119.950 -0.012 0.000 3.022 93 F HA 0.483 5.010 4.527 -0.001 0.000 0.351 93 F C 0.189 175.979 175.800 -0.018 0.000 1.170 93 F CA -0.979 57.040 58.000 0.032 0.000 1.066 93 F CB -0.378 38.730 39.000 0.180 0.000 1.297 93 F HN 0.052 nan 8.300 nan 0.000 0.519 94 S N -0.281 115.392 115.700 -0.045 0.000 2.638 94 S HA 0.882 5.351 4.470 -0.000 0.000 0.302 94 S C -0.537 174.034 174.600 -0.049 0.000 1.096 94 S CA -0.568 57.625 58.200 -0.012 0.000 0.953 94 S CB 2.298 65.478 63.200 -0.034 0.000 1.107 94 S HN 0.079 nan 8.310 nan 0.000 0.503 95 T N 1.305 115.846 114.554 -0.022 0.000 3.011 95 T HA 0.445 4.795 4.350 -0.000 0.000 0.303 95 T C -1.105 173.610 174.700 0.026 0.000 0.997 95 T CA -0.522 61.572 62.100 -0.009 0.000 1.007 95 T CB 1.328 70.186 68.868 -0.016 0.000 1.017 95 T HN 0.587 nan 8.240 nan 0.000 0.443 96 V N 4.255 124.197 119.914 0.045 0.000 2.348 96 V HA 0.426 4.545 4.120 -0.000 0.000 0.270 96 V C 0.011 176.176 176.094 0.118 0.000 1.037 96 V CA -0.529 61.824 62.300 0.089 0.000 0.872 96 V CB 1.096 32.972 31.823 0.089 0.000 1.002 96 V HN 0.701 nan 8.190 nan 0.000 0.464 97 V N 6.208 126.219 119.914 0.162 0.000 2.513 97 V HA 0.416 4.536 4.120 -0.000 0.000 0.299 97 V C -0.116 176.098 176.094 0.201 0.000 1.035 97 V CA -0.791 61.628 62.300 0.199 0.000 0.889 97 V CB 1.881 33.866 31.823 0.270 0.000 0.988 97 V HN 0.712 nan 8.190 nan 0.000 0.440 98 L N 4.918 126.212 121.223 0.118 0.000 2.367 98 L HA 0.716 5.056 4.340 -0.000 0.000 0.275 98 L C 0.195 177.077 176.870 0.021 0.000 1.129 98 L CA 0.658 55.485 54.840 -0.022 0.000 0.839 98 L CB 0.496 42.452 42.059 -0.172 0.000 1.133 98 L HN 0.853 nan 8.230 nan 0.000 0.453 99 A N 5.739 128.547 122.820 -0.021 0.000 2.539 99 A HA 0.737 5.057 4.320 -0.000 0.000 0.296 99 A C -0.913 176.701 177.584 0.051 0.000 1.073 99 A CA -0.838 51.149 52.037 -0.083 0.000 0.700 99 A CB 1.204 19.947 19.000 -0.428 0.000 1.296 99 A HN 0.730 nan 8.150 nan 0.000 0.405 100 R N 1.060 121.587 120.500 0.044 0.000 2.338 100 R HA 0.334 4.674 4.340 -0.000 0.000 0.317 100 R C -0.576 175.766 176.300 0.069 0.000 0.968 100 R CA -0.334 55.810 56.100 0.073 0.000 0.849 100 R CB 1.057 31.355 30.300 -0.004 0.000 1.128 100 R HN 0.854 nan 8.270 nan 0.000 0.448 101 E N 5.515 125.760 120.200 0.075 0.000 2.081 101 E HA -0.009 4.341 4.350 -0.000 0.000 0.270 101 E C 0.873 177.337 176.600 -0.226 0.000 1.180 101 E CA -0.123 56.117 56.400 -0.266 0.000 0.926 101 E CB 0.436 30.083 29.700 -0.088 0.000 1.035 101 E HN 0.664 nan 8.360 nan 0.000 0.418 102 L N 3.807 124.865 121.223 -0.274 0.000 2.010 102 L HA -0.329 4.011 4.340 -0.000 0.000 0.219 102 L C 2.436 179.216 176.870 -0.150 0.000 1.077 102 L CA 1.731 56.465 54.840 -0.177 0.000 0.773 102 L CB -0.772 41.185 42.059 -0.170 0.000 0.892 102 L HN 0.611 nan 8.230 nan 0.000 0.436 103 A N -0.203 122.504 122.820 -0.189 0.000 1.940 103 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 103 A C 2.236 179.757 177.584 -0.105 0.000 1.176 103 A CA 2.453 54.403 52.037 -0.145 0.000 0.631 103 A CB -0.748 18.149 19.000 -0.172 0.000 0.814 103 A HN 0.590 nan 8.150 nan 0.000 0.446 104 T N -6.174 108.320 114.554 -0.100 0.000 3.040 104 T HA 0.340 4.689 4.350 -0.000 0.000 0.266 104 T C 0.701 175.372 174.700 -0.049 0.000 1.005 104 T CA 1.025 63.088 62.100 -0.061 0.000 0.906 104 T CB 0.300 69.142 68.868 -0.043 0.000 1.082 104 T HN 0.896 nan 8.240 nan 0.000 0.531 105 S N 0.812 116.479 115.700 -0.055 0.000 3.270 105 S HA -0.207 4.263 4.470 -0.000 0.000 0.293 105 S C 0.427 175.006 174.600 -0.035 0.000 1.278 105 S CA 0.359 58.534 58.200 -0.041 0.000 1.038 105 S CB -1.357 61.823 63.200 -0.033 0.000 1.218 105 S HN 0.775 nan 8.310 nan 0.000 0.659 106 R N 1.202 121.680 120.500 -0.036 0.000 2.643 106 R HA 0.216 4.556 4.340 -0.000 0.000 0.270 106 R C 0.181 176.421 176.300 -0.100 0.000 1.061 106 R CA 0.232 56.274 56.100 -0.097 0.000 1.107 106 R CB 0.312 30.533 30.300 -0.130 0.000 0.999 106 R HN 0.504 nan 8.270 nan 0.000 0.460 107 E N 2.593 122.675 120.200 -0.197 0.000 2.109 107 E HA 0.186 4.536 4.350 -0.000 0.000 0.278 107 E C -1.196 175.278 176.600 -0.210 0.000 0.954 107 E CA -0.261 56.053 56.400 -0.143 0.000 0.779 107 E CB 1.067 30.717 29.700 -0.082 0.000 1.093 107 E HN 0.361 nan 8.360 nan 0.000 0.401 108 Y N 0.187 120.558 120.300 0.119 0.000 2.524 108 Y HA 0.478 5.028 4.550 -0.001 0.000 0.344 108 Y C 0.107 176.069 175.900 0.105 0.000 1.012 108 Y CA -1.085 57.138 58.100 0.204 0.000 1.068 108 Y CB 1.876 40.538 38.460 0.337 0.000 1.249 108 Y HN 0.498 nan 8.280 nan 0.000 0.468 109 A N 3.936 126.971 122.820 0.358 0.000 2.341 109 A HA 0.536 4.856 4.320 -0.000 0.000 0.326 109 A C -0.831 176.889 177.584 0.226 0.000 1.402 109 A CA -0.525 51.672 52.037 0.267 0.000 0.957 109 A CB -0.599 18.599 19.000 0.332 0.000 1.151 109 A HN 0.542 nan 8.150 nan 0.000 0.533 110 I N 2.371 123.067 120.570 0.210 0.000 2.337 110 I HA 0.156 4.325 4.170 -0.000 0.000 0.291 110 I C 0.659 176.888 176.117 0.187 0.000 1.046 110 I CA 0.051 61.466 61.300 0.192 0.000 1.324 110 I CB 0.725 38.907 38.000 0.304 0.000 1.409 110 I HN 0.636 nan 8.210 nan 0.000 0.494 111 K N 7.896 128.393 120.400 0.160 0.000 2.312 111 K HA 0.466 4.785 4.320 -0.000 0.000 0.287 111 K C -0.830 175.842 176.600 0.121 0.000 1.062 111 K CA -0.350 56.013 56.287 0.127 0.000 0.934 111 K CB 0.557 33.108 32.500 0.085 0.000 1.027 111 K HN 0.525 nan 8.250 nan 0.000 0.478 112 I N 6.016 126.605 120.570 0.032 0.000 2.378 112 I HA 0.296 4.465 4.170 -0.000 0.000 0.291 112 I C -0.917 175.154 176.117 -0.078 0.000 0.992 112 I CA -1.047 60.188 61.300 -0.109 0.000 1.154 112 I CB 1.288 39.179 38.000 -0.180 0.000 1.315 112 I HN 0.382 nan 8.210 nan 0.000 0.448 113 L N 5.501 126.665 121.223 -0.098 0.000 2.386 113 L HA 0.456 4.796 4.340 -0.000 0.000 0.271 113 L C -0.036 176.794 176.870 -0.067 0.000 0.993 113 L CA -0.477 54.360 54.840 -0.004 0.000 0.819 113 L CB 1.841 43.959 42.059 0.097 0.000 1.294 113 L HN 0.533 nan 8.230 nan 0.000 0.414 114 E N 2.570 122.764 120.200 -0.010 0.000 2.223 114 E HA 0.110 4.460 4.350 -0.000 0.000 0.282 114 E C 0.337 176.949 176.600 0.019 0.000 1.046 114 E CA -0.206 56.186 56.400 -0.013 0.000 0.857 114 E CB 0.878 30.584 29.700 0.009 0.000 1.055 114 E HN 0.502 nan 8.360 nan 0.000 0.409 115 K N 3.515 123.906 120.400 -0.014 0.000 2.044 115 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 115 K C 2.041 178.640 176.600 -0.001 0.000 1.049 115 K CA 2.012 58.293 56.287 -0.009 0.000 0.927 115 K CB -0.113 32.380 32.500 -0.012 0.000 0.713 115 K HN 0.471 nan 8.250 nan 0.000 0.443 116 R N 0.433 120.942 120.500 0.015 0.000 2.091 116 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 116 R C 2.121 178.440 176.300 0.030 0.000 1.136 116 R CA 2.132 58.244 56.100 0.020 0.000 0.959 116 R CB -1.112 29.204 30.300 0.026 0.000 0.856 116 R HN 0.344 nan 8.270 nan 0.000 0.437 117 H N -0.031 119.021 119.070 -0.031 0.000 2.428 117 H HA 0.100 4.656 4.556 -0.001 0.000 0.296 117 H C 1.542 176.827 175.328 -0.072 0.000 1.062 117 H CA 1.572 57.600 56.048 -0.032 0.000 1.350 117 H CB 0.170 29.927 29.762 -0.008 0.000 1.403 117 H HN 0.141 nan 8.280 nan 0.000 0.533 118 I N 0.027 120.525 120.570 -0.119 0.000 2.493 118 I HA -0.156 4.013 4.170 -0.000 0.000 0.254 118 I C 1.982 177.984 176.117 -0.192 0.000 1.160 118 I CA 0.927 62.095 61.300 -0.220 0.000 1.445 118 I CB -0.693 37.227 38.000 -0.133 0.000 1.086 118 I HN 0.347 nan 8.210 nan 0.000 0.433 119 I N 0.094 120.591 120.570 -0.123 0.000 2.339 119 I HA -0.155 4.014 4.170 -0.000 0.000 0.245 119 I C 2.544 178.600 176.117 -0.102 0.000 1.096 119 I CA 0.870 62.116 61.300 -0.091 0.000 1.408 119 I CB -0.301 37.669 38.000 -0.049 0.000 1.092 119 I HN 0.012 nan 8.210 nan 0.000 0.423 120 K N 0.691 121.025 120.400 -0.109 0.000 2.063 120 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 120 K C 1.464 177.986 176.600 -0.129 0.000 1.048 120 K CA 1.393 57.623 56.287 -0.094 0.000 0.928 120 K CB 0.056 32.521 32.500 -0.058 0.000 0.713 120 K HN 0.284 nan 8.250 nan 0.000 0.442 121 E N 0.382 120.440 120.200 -0.235 0.000 2.479 121 E HA -0.044 4.305 4.350 -0.000 0.000 0.193 121 E C -0.107 176.385 176.600 -0.180 0.000 1.049 121 E CA -0.152 56.112 56.400 -0.226 0.000 0.870 121 E CB -0.189 29.292 29.700 -0.366 0.000 0.944 121 E HN 0.290 nan 8.360 nan 0.000 0.492 122 N N 2.009 120.608 118.700 -0.168 0.000 2.667 122 N HA -0.160 4.580 4.740 -0.000 0.000 0.263 122 N C -0.091 175.349 175.510 -0.115 0.000 1.038 122 N CA 0.342 53.321 53.050 -0.119 0.000 0.749 122 N CB -0.262 38.186 38.487 -0.064 0.000 0.892 122 N HN 0.024 nan 8.380 nan 0.000 0.546 123 K N 0.629 120.887 120.400 -0.237 0.000 2.446 123 K HA 0.127 4.447 4.320 -0.000 0.000 0.203 123 K C 1.673 178.160 176.600 -0.188 0.000 1.027 123 K CA 0.011 56.113 56.287 -0.309 0.000 1.166 123 K CB 0.352 32.276 32.500 -0.959 0.000 0.869 123 K HN 0.209 nan 8.250 nan 0.000 0.504 124 V N 2.024 121.873 119.914 -0.108 0.000 2.343 124 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 124 V C -0.634 175.443 176.094 -0.028 0.000 1.051 124 V CA 1.702 63.966 62.300 -0.060 0.000 1.036 124 V CB -1.501 30.294 31.823 -0.047 0.000 0.654 124 V HN 0.198 nan 8.190 nan 0.000 0.451 125 P HA -0.172 nan 4.420 nan 0.000 0.218 125 P C 1.390 178.616 177.300 -0.123 0.000 1.149 125 P CA 1.659 64.702 63.100 -0.095 0.000 0.817 125 P CB -0.130 31.476 31.700 -0.155 0.000 0.785 126 Y N -0.129 120.112 120.300 -0.097 0.000 2.242 126 Y HA -0.132 4.418 4.550 -0.000 0.000 0.291 126 Y C 2.620 178.490 175.900 -0.049 0.000 1.137 126 Y CA 0.836 58.900 58.100 -0.060 0.000 1.181 126 Y CB -1.167 37.282 38.460 -0.018 0.000 0.989 126 Y HN -0.250 nan 8.280 nan 0.000 0.527 127 V N -0.998 118.959 119.914 0.071 0.000 2.323 127 V HA -0.262 3.857 4.120 -0.000 0.000 0.244 127 V C 2.143 178.256 176.094 0.032 0.000 1.041 127 V CA 2.323 64.638 62.300 0.025 0.000 1.025 127 V CB -1.068 30.778 31.823 0.038 0.000 0.656 127 V HN 0.399 nan 8.190 nan 0.000 0.451 128 T N -0.173 114.397 114.554 0.027 0.000 2.746 128 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 128 T C 2.055 176.753 174.700 -0.003 0.000 1.039 128 T CA 1.919 64.031 62.100 0.022 0.000 1.142 128 T CB -0.246 68.621 68.868 -0.001 0.000 0.866 128 T HN 0.297 nan 8.240 nan 0.000 0.444 129 R N 1.224 121.704 120.500 -0.033 0.000 2.070 129 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 129 R C 2.400 178.687 176.300 -0.021 0.000 1.138 129 R CA 1.977 58.047 56.100 -0.049 0.000 0.936 129 R CB -0.459 29.783 30.300 -0.096 0.000 0.839 129 R HN 0.446 nan 8.270 nan 0.000 0.429 130 E N -0.109 120.087 120.200 -0.006 0.000 2.058 130 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 130 E C 2.095 178.681 176.600 -0.024 0.000 0.997 130 E CA 1.576 57.973 56.400 -0.005 0.000 0.801 130 E CB -0.137 29.526 29.700 -0.061 0.000 0.746 130 E HN 0.253 nan 8.360 nan 0.000 0.450 131 R N 0.141 120.639 120.500 -0.003 0.000 2.081 131 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 131 R C 1.715 178.054 176.300 0.065 0.000 1.131 131 R CA 2.050 58.220 56.100 0.117 0.000 0.960 131 R CB -0.272 30.179 30.300 0.251 0.000 0.856 131 R HN 0.412 nan 8.270 nan 0.000 0.436 132 D N -1.323 119.089 120.400 0.018 0.000 2.305 132 D HA -0.066 4.574 4.640 -0.000 0.000 0.206 132 D C 1.668 177.932 176.300 -0.060 0.000 0.974 132 D CA 0.315 54.307 54.000 -0.013 0.000 0.871 132 D CB 0.088 40.879 40.800 -0.015 0.000 0.947 132 D HN 0.036 nan 8.370 nan 0.000 0.516 133 V N 0.296 120.159 119.914 -0.086 0.000 2.379 133 V HA -0.118 4.001 4.120 -0.000 0.000 0.245 133 V C 2.534 178.471 176.094 -0.262 0.000 1.044 133 V CA 1.477 63.669 62.300 -0.180 0.000 1.036 133 V CB -0.485 31.232 31.823 -0.176 0.000 0.664 133 V HN 0.214 nan 8.190 nan 0.000 0.453 134 M N -0.362 119.131 119.600 -0.179 0.000 2.229 134 M HA -0.133 4.347 4.480 -0.000 0.000 0.264 134 M C 2.325 178.562 176.300 -0.104 0.000 1.063 134 M CA 1.403 56.610 55.300 -0.156 0.000 1.114 134 M CB -0.237 32.342 32.600 -0.034 0.000 1.387 134 M HN 0.290 nan 8.290 nan 0.000 0.420 135 S N -0.119 115.543 115.700 -0.063 0.000 2.368 135 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 135 S C 1.822 176.391 174.600 -0.052 0.000 1.030 135 S CA 1.059 59.239 58.200 -0.033 0.000 0.999 135 S CB -0.226 62.968 63.200 -0.010 0.000 0.844 135 S HN 0.467 nan 8.310 nan 0.000 0.459 136 R N 0.375 120.819 120.500 -0.094 0.000 2.090 136 R HA 0.093 4.432 4.340 -0.000 0.000 0.228 136 R C 0.303 176.545 176.300 -0.096 0.000 1.110 136 R CA 0.562 56.598 56.100 -0.107 0.000 0.973 136 R CB -0.370 29.838 30.300 -0.152 0.000 0.869 136 R HN 0.332 nan 8.270 nan 0.000 0.440 137 L N 1.559 122.700 121.223 -0.137 0.000 2.349 137 L HA 0.152 4.492 4.340 -0.000 0.000 0.275 137 L C -0.389 176.497 176.870 0.027 0.000 1.115 137 L CA -0.084 54.724 54.840 -0.053 0.000 0.820 137 L CB 0.666 42.526 42.059 -0.332 0.000 1.135 137 L HN -0.017 nan 8.230 nan 0.000 0.445 138 D N 1.735 122.205 120.400 0.117 0.000 2.584 138 D HA 0.198 4.838 4.640 -0.000 0.000 0.238 138 D C -1.164 175.028 176.300 -0.180 0.000 1.302 138 D CA -0.217 53.787 54.000 0.007 0.000 0.884 138 D CB 0.419 41.241 40.800 0.037 0.000 1.456 138 D HN 0.459 nan 8.370 nan 0.000 0.528 139 H N 1.675 120.521 119.070 -0.373 0.000 2.895 139 H HA 0.349 4.905 4.556 -0.000 0.000 0.373 139 H C -2.150 173.009 175.328 -0.281 0.000 1.174 139 H CA -1.789 53.930 56.048 -0.549 0.000 1.144 139 H CB 2.664 31.940 29.762 -0.811 0.000 1.793 139 H HN -0.011 nan 8.280 nan 0.000 0.551 140 P HA -0.067 nan 4.420 nan 0.000 0.220 140 P C 0.792 178.042 177.300 -0.083 0.000 1.148 140 P CA 0.896 63.716 63.100 -0.466 0.000 0.803 140 P CB 0.052 31.253 31.700 -0.832 0.000 0.782 141 F N -1.894 118.084 119.950 0.047 0.000 2.804 141 F HA 0.225 4.752 4.527 -0.000 0.000 0.303 141 F C 0.616 176.194 175.800 -0.369 0.000 1.154 141 F CA -0.555 57.398 58.000 -0.078 0.000 1.401 141 F CB -1.257 37.685 39.000 -0.097 0.000 1.106 141 F HN -0.188 nan 8.300 nan 0.000 0.568 142 F N -1.501 118.617 119.950 0.280 0.000 2.551 142 F HA 0.479 5.005 4.527 -0.001 0.000 0.316 142 F C 0.070 175.978 175.800 0.180 0.000 1.089 142 F CA -1.581 56.565 58.000 0.244 0.000 0.915 142 F CB 1.257 40.366 39.000 0.182 0.000 1.186 142 F HN -0.526 nan 8.300 nan 0.000 0.456 143 V N 3.365 123.513 119.914 0.390 0.000 2.585 143 V HA 0.079 4.199 4.120 -0.000 0.000 0.296 143 V C -0.027 176.171 176.094 0.173 0.000 1.035 143 V CA -0.038 62.415 62.300 0.254 0.000 1.084 143 V CB 0.843 32.816 31.823 0.249 0.000 0.953 143 V HN 0.590 nan 8.190 nan 0.000 0.483 144 K N 4.205 124.603 120.400 -0.004 0.000 2.156 144 K HA 0.543 4.863 4.320 -0.000 0.000 0.250 144 K C -0.700 175.676 176.600 -0.373 0.000 0.955 144 K CA -0.563 55.599 56.287 -0.208 0.000 0.855 144 K CB 1.493 33.797 32.500 -0.326 0.000 1.101 144 K HN 0.446 nan 8.250 nan 0.000 0.434 145 L N 4.814 125.875 121.223 -0.270 0.000 2.262 145 L HA 0.255 4.595 4.340 -0.000 0.000 0.288 145 L C -0.606 176.147 176.870 -0.194 0.000 1.035 145 L CA 0.049 54.788 54.840 -0.168 0.000 0.820 145 L CB 0.222 42.290 42.059 0.015 0.000 1.204 145 L HN 0.822 nan 8.230 nan 0.000 0.424 146 Y N 6.012 126.327 120.300 0.025 0.000 2.301 146 Y HA 0.082 4.632 4.550 -0.000 0.000 0.295 146 Y C 0.389 176.397 175.900 0.181 0.000 1.126 146 Y CA 0.410 58.583 58.100 0.122 0.000 1.154 146 Y CB 0.245 38.864 38.460 0.264 0.000 1.075 146 Y HN 0.618 nan 8.280 nan 0.000 0.534 147 F N -1.766 118.313 119.950 0.214 0.000 2.668 147 F HA 0.710 5.236 4.527 -0.000 0.000 0.309 147 F C -0.910 174.935 175.800 0.076 0.000 1.117 147 F CA -1.523 56.563 58.000 0.143 0.000 0.951 147 F CB 1.232 40.321 39.000 0.149 0.000 1.323 147 F HN -0.249 nan 8.300 nan 0.000 0.451 148 T N 0.055 114.756 114.554 0.244 0.000 2.909 148 T HA 0.866 5.215 4.350 -0.000 0.000 0.299 148 T C -1.199 173.627 174.700 0.209 0.000 1.073 148 T CA -0.684 61.384 62.100 -0.055 0.000 0.999 148 T CB 2.062 70.753 68.868 -0.295 0.000 1.098 148 T HN 1.386 nan 8.240 nan 0.000 0.477 149 F N -0.620 119.332 119.950 0.004 0.000 2.773 149 F HA 0.792 5.319 4.527 -0.000 0.000 0.314 149 F C -1.517 174.379 175.800 0.160 0.000 1.160 149 F CA -1.270 56.776 58.000 0.078 0.000 0.920 149 F CB 1.499 40.559 39.000 0.100 0.000 1.323 149 F HN 0.915 nan 8.300 nan 0.000 0.457 150 Q N 0.327 120.352 119.800 0.375 0.000 2.482 150 Q HA 0.647 4.987 4.340 -0.000 0.000 0.286 150 Q C -2.283 173.933 176.000 0.361 0.000 1.007 150 Q CA -0.940 55.051 55.803 0.313 0.000 0.801 150 Q CB 3.235 32.039 28.738 0.109 0.000 1.455 150 Q HN 0.761 nan 8.270 nan 0.000 0.398 151 D N 0.086 120.686 120.400 0.334 0.000 2.712 151 D HA 0.264 4.904 4.640 -0.000 0.000 0.252 151 D C -0.130 176.254 176.300 0.140 0.000 1.123 151 D CA -0.402 53.746 54.000 0.248 0.000 1.109 151 D CB 0.200 41.185 40.800 0.307 0.000 1.313 151 D HN 0.451 nan 8.370 nan 0.000 0.629 152 D N -0.689 119.775 120.400 0.107 0.000 2.178 152 D HA -0.112 4.527 4.640 -0.000 0.000 0.201 152 D C 1.222 177.550 176.300 0.048 0.000 0.980 152 D CA 1.137 55.177 54.000 0.067 0.000 0.842 152 D CB 0.261 41.095 40.800 0.057 0.000 0.948 152 D HN 0.566 nan 8.370 nan 0.000 0.472 153 E N -0.572 119.657 120.200 0.049 0.000 2.330 153 E HA 0.063 4.412 4.350 -0.000 0.000 0.200 153 E C 0.078 176.654 176.600 -0.040 0.000 0.922 153 E CA 0.328 56.735 56.400 0.012 0.000 0.935 153 E CB 0.654 30.363 29.700 0.015 0.000 0.917 153 E HN 0.086 nan 8.360 nan 0.000 0.491 154 K N 0.326 120.676 120.400 -0.083 0.000 2.400 154 K HA 0.476 4.796 4.320 -0.000 0.000 0.246 154 K C -1.053 175.330 176.600 -0.361 0.000 0.995 154 K CA -0.690 55.417 56.287 -0.299 0.000 0.840 154 K CB 2.406 34.553 32.500 -0.587 0.000 1.293 154 K HN -0.078 nan 8.250 nan 0.000 0.445 155 L N 2.617 123.585 121.223 -0.424 0.000 2.313 155 L HA 0.480 4.820 4.340 -0.000 0.000 0.283 155 L C -1.577 175.006 176.870 -0.479 0.000 1.013 155 L CA -0.775 53.886 54.840 -0.298 0.000 0.816 155 L CB 0.772 42.800 42.059 -0.052 0.000 1.236 155 L HN 0.611 nan 8.230 nan 0.000 0.419 156 Y N 3.622 123.658 120.300 -0.441 0.000 2.364 156 Y HA 0.457 5.007 4.550 -0.000 0.000 0.340 156 Y C -0.694 174.804 175.900 -0.671 0.000 0.975 156 Y CA -0.564 57.191 58.100 -0.575 0.000 1.089 156 Y CB 1.700 39.445 38.460 -1.191 0.000 1.192 156 Y HN 0.303 nan 8.280 nan 0.000 0.454 157 F N 1.300 121.151 119.950 -0.166 0.000 2.445 157 F HA 0.517 5.044 4.527 -0.000 0.000 0.348 157 F C 0.641 176.266 175.800 -0.291 0.000 1.125 157 F CA -1.196 56.694 58.000 -0.183 0.000 0.983 157 F CB 1.773 40.717 39.000 -0.093 0.000 1.198 157 F HN 0.670 nan 8.300 nan 0.000 0.436 158 G N 5.544 114.000 108.800 -0.574 0.000 2.444 158 G HA2 0.514 4.474 3.960 -0.000 0.000 0.303 158 G HA3 0.514 4.474 3.960 -0.000 0.000 0.303 158 G C -0.504 174.192 174.900 -0.339 0.000 1.032 158 G CA -0.187 44.278 45.100 -1.059 0.000 1.137 158 G HN 0.523 nan 8.290 nan 0.000 0.430 159 L N 1.299 122.556 121.223 0.057 0.000 2.298 159 L HA 0.486 4.826 4.340 -0.000 0.000 0.268 159 L C 0.749 177.892 176.870 0.454 0.000 1.010 159 L CA -1.047 53.904 54.840 0.184 0.000 0.812 159 L CB 1.519 43.667 42.059 0.148 0.000 1.331 159 L HN 0.298 nan 8.230 nan 0.000 0.450 160 S N -0.493 115.426 115.700 0.364 0.000 2.572 160 S HA 0.107 4.576 4.470 -0.000 0.000 0.279 160 S C -0.836 174.006 174.600 0.404 0.000 1.341 160 S CA -0.055 58.428 58.200 0.473 0.000 1.043 160 S CB 0.142 63.525 63.200 0.304 0.000 0.887 160 S HN 0.341 nan 8.310 nan 0.000 0.516 161 Y N 1.944 122.377 120.300 0.222 0.000 2.353 161 Y HA 0.513 5.063 4.550 -0.001 0.000 0.340 161 Y C -0.200 175.783 175.900 0.139 0.000 0.972 161 Y CA -1.619 56.577 58.100 0.160 0.000 1.157 161 Y CB 0.369 38.901 38.460 0.121 0.000 1.157 161 Y HN 0.641 nan 8.280 nan 0.000 0.495 162 A N 7.699 130.411 122.820 -0.180 0.000 2.838 162 A HA 0.253 4.573 4.320 -0.000 0.000 0.337 162 A C 1.244 178.546 177.584 -0.470 0.000 1.383 162 A CA -0.434 51.472 52.037 -0.218 0.000 0.985 162 A CB -0.346 18.642 19.000 -0.021 0.000 1.157 162 A HN 0.980 nan 8.150 nan 0.000 0.497 163 K N 1.239 121.165 120.400 -0.790 0.000 2.218 163 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 163 K C 0.381 176.873 176.600 -0.180 0.000 1.046 163 K CA 2.012 57.888 56.287 -0.685 0.000 0.933 163 K CB -0.061 32.168 32.500 -0.452 0.000 0.728 163 K HN 0.458 nan 8.250 nan 0.000 0.454 164 N N 0.955 119.610 118.700 -0.075 0.000 2.383 164 N HA 0.085 4.824 4.740 -0.000 0.000 0.192 164 N C 0.619 176.222 175.510 0.155 0.000 1.141 164 N CA 0.913 54.012 53.050 0.082 0.000 0.851 164 N CB 0.613 39.162 38.487 0.104 0.000 0.976 164 N HN 0.535 nan 8.380 nan 0.000 0.465 165 G N 1.163 110.004 108.800 0.069 0.000 2.601 165 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.252 165 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.252 165 G C -0.643 174.320 174.900 0.106 0.000 1.294 165 G CA -0.426 44.721 45.100 0.078 0.000 0.912 165 G HN 0.368 nan 8.290 nan 0.000 0.574 166 E N -0.009 120.238 120.200 0.078 0.000 2.343 166 E HA 0.402 4.752 4.350 -0.000 0.000 0.269 166 E C 1.437 178.123 176.600 0.144 0.000 1.047 166 E CA -0.279 56.162 56.400 0.068 0.000 0.874 166 E CB 1.518 31.232 29.700 0.023 0.000 1.033 166 E HN 0.642 nan 8.360 nan 0.000 0.409 167 L N 3.364 124.643 121.223 0.093 0.000 2.191 167 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 167 L C 1.775 178.718 176.870 0.121 0.000 1.103 167 L CA 1.371 56.276 54.840 0.108 0.000 0.769 167 L CB -0.315 41.714 42.059 -0.051 0.000 0.908 167 L HN 0.635 nan 8.230 nan 0.000 0.438 168 L N 0.062 121.313 121.223 0.047 0.000 2.131 168 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 168 L C 2.545 179.425 176.870 0.017 0.000 1.092 168 L CA 2.114 56.970 54.840 0.027 0.000 0.759 168 L CB -0.844 41.222 42.059 0.013 0.000 0.903 168 L HN 0.473 nan 8.230 nan 0.000 0.435 169 K N -1.636 118.743 120.400 -0.036 0.000 2.103 169 K HA -0.236 4.083 4.320 -0.000 0.000 0.207 169 K C 1.978 178.430 176.600 -0.245 0.000 1.048 169 K CA 2.030 58.205 56.287 -0.187 0.000 0.930 169 K CB -0.356 31.944 32.500 -0.333 0.000 0.716 169 K HN 0.413 nan 8.250 nan 0.000 0.444 170 Y N 0.546 120.883 120.300 0.061 0.000 2.243 170 Y HA -0.006 4.544 4.550 -0.000 0.000 0.293 170 Y C 2.036 178.082 175.900 0.244 0.000 1.124 170 Y CA 0.852 59.031 58.100 0.131 0.000 1.159 170 Y CB -0.110 38.437 38.460 0.145 0.000 1.008 170 Y HN -0.034 nan 8.280 nan 0.000 0.527 171 I N -0.201 120.546 120.570 0.295 0.000 2.264 171 I HA -0.316 3.853 4.170 -0.000 0.000 0.248 171 I C 2.418 178.620 176.117 0.143 0.000 1.111 171 I CA 1.367 62.770 61.300 0.171 0.000 1.382 171 I CB -0.329 37.660 38.000 -0.017 0.000 1.060 171 I HN 0.190 nan 8.210 nan 0.000 0.418 172 R N 1.264 121.815 120.500 0.084 0.000 2.057 172 R HA -0.164 4.176 4.340 -0.000 0.000 0.229 172 R C 2.383 178.710 176.300 0.045 0.000 1.136 172 R CA 1.744 57.871 56.100 0.046 0.000 0.952 172 R CB -0.334 29.971 30.300 0.008 0.000 0.848 172 R HN 0.417 nan 8.270 nan 0.000 0.430 173 K N 1.026 121.442 120.400 0.026 0.000 2.097 173 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 173 K C 1.945 178.580 176.600 0.058 0.000 1.050 173 K CA 1.710 58.007 56.287 0.017 0.000 0.938 173 K CB -0.338 32.138 32.500 -0.041 0.000 0.718 173 K HN 0.376 nan 8.250 nan 0.000 0.442 174 I N -2.963 117.680 120.570 0.120 0.000 3.708 174 I HA 0.390 4.559 4.170 -0.000 0.000 0.302 174 I C 1.103 177.312 176.117 0.153 0.000 1.255 174 I CA 0.298 61.668 61.300 0.117 0.000 1.362 174 I CB 0.570 38.608 38.000 0.062 0.000 1.100 174 I HN 0.357 nan 8.210 nan 0.000 0.434 175 G N 1.270 110.188 108.800 0.198 0.000 2.514 175 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.265 175 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.265 175 G C -0.099 174.959 174.900 0.264 0.000 1.150 175 G CA 0.033 45.238 45.100 0.174 0.000 0.959 175 G HN 0.515 nan 8.290 nan 0.000 0.556 176 S N 0.934 116.753 115.700 0.198 0.000 2.546 176 S HA 0.467 4.937 4.470 -0.000 0.000 0.290 176 S C -0.147 174.695 174.600 0.404 0.000 1.290 176 S CA 0.153 58.483 58.200 0.215 0.000 1.069 176 S CB 0.215 63.492 63.200 0.128 0.000 0.846 176 S HN 0.515 nan 8.310 nan 0.000 0.495 177 F N 2.406 122.422 119.950 0.110 0.000 2.399 177 F HA 0.325 4.852 4.527 -0.000 0.000 0.328 177 F C 0.787 176.748 175.800 0.268 0.000 1.084 177 F CA -2.011 56.084 58.000 0.159 0.000 1.053 177 F CB 0.779 39.860 39.000 0.134 0.000 1.209 177 F HN 0.520 nan 8.300 nan 0.000 0.502 178 D N 0.163 120.769 120.400 0.343 0.000 2.358 178 D HA 0.050 4.690 4.640 -0.000 0.000 0.244 178 D C 0.826 177.074 176.300 -0.087 0.000 1.163 178 D CA -0.309 53.841 54.000 0.250 0.000 0.945 178 D CB 0.424 41.346 40.800 0.204 0.000 1.152 178 D HN 0.702 nan 8.370 nan 0.000 0.451 179 E N -0.052 119.682 120.200 -0.777 0.000 2.118 179 E HA -0.213 4.136 4.350 -0.000 0.000 0.195 179 E C 1.453 177.803 176.600 -0.417 0.000 0.992 179 E CA 1.740 57.550 56.400 -0.983 0.000 0.804 179 E CB -0.019 28.910 29.700 -1.284 0.000 0.741 179 E HN 0.596 nan 8.360 nan 0.000 0.458 180 T N -0.414 113.975 114.554 -0.274 0.000 2.737 180 T HA -0.167 4.183 4.350 -0.000 0.000 0.265 180 T C 1.937 176.590 174.700 -0.078 0.000 1.038 180 T CA 1.264 63.254 62.100 -0.183 0.000 1.144 180 T CB -0.384 68.392 68.868 -0.153 0.000 0.866 180 T HN 0.347 nan 8.240 nan 0.000 0.434 181 C N 1.384 120.688 119.300 0.006 0.000 2.453 181 C HA -0.055 4.404 4.460 -0.000 0.000 0.277 181 C C 3.071 178.288 174.990 0.378 0.000 1.262 181 C CA 1.010 60.133 59.018 0.176 0.000 1.718 181 C CB -1.382 26.425 27.740 0.113 0.000 2.031 181 C HN 0.594 nan 8.230 nan 0.000 0.480 182 T N 0.413 115.173 114.554 0.344 0.000 2.635 182 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 182 T C 2.009 176.904 174.700 0.325 0.000 1.040 182 T CA 1.628 63.951 62.100 0.373 0.000 1.156 182 T CB -0.356 68.731 68.868 0.365 0.000 0.863 182 T HN 0.540 nan 8.240 nan 0.000 0.430 183 R N -0.280 120.262 120.500 0.070 0.000 2.080 183 R HA -0.119 4.221 4.340 -0.000 0.000 0.236 183 R C 2.304 178.595 176.300 -0.015 0.000 1.137 183 R CA 1.759 57.731 56.100 -0.214 0.000 0.943 183 R CB -0.579 29.383 30.300 -0.563 0.000 0.846 183 R HN 0.414 nan 8.270 nan 0.000 0.431 184 F N 0.352 120.197 119.950 -0.176 0.000 2.069 184 F HA -0.268 4.259 4.527 -0.001 0.000 0.298 184 F C 1.783 177.411 175.800 -0.287 0.000 1.113 184 F CA 1.746 59.566 58.000 -0.301 0.000 1.214 184 F CB -0.495 38.219 39.000 -0.476 0.000 0.978 184 F HN 0.058 nan 8.300 nan 0.000 0.474 185 Y N 0.318 120.714 120.300 0.159 0.000 2.242 185 Y HA -0.187 4.363 4.550 -0.000 0.000 0.291 185 Y C 2.687 178.592 175.900 0.007 0.000 1.137 185 Y CA 1.773 59.903 58.100 0.049 0.000 1.181 185 Y CB -1.432 37.117 38.460 0.147 0.000 0.989 185 Y HN 0.015 nan 8.280 nan 0.000 0.527 186 T N -0.047 114.659 114.554 0.254 0.000 2.684 186 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 186 T C 2.261 177.169 174.700 0.348 0.000 1.036 186 T CA 1.507 63.801 62.100 0.324 0.000 1.148 186 T CB -0.716 68.433 68.868 0.468 0.000 0.863 186 T HN 0.446 nan 8.240 nan 0.000 0.436 187 A N 1.592 124.588 122.820 0.292 0.000 1.940 187 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 187 A C 2.272 179.829 177.584 -0.045 0.000 1.176 187 A CA 1.487 53.564 52.037 0.067 0.000 0.631 187 A CB -0.484 18.285 19.000 -0.386 0.000 0.814 187 A HN 0.502 nan 8.150 nan 0.000 0.446 188 E N -0.446 119.583 120.200 -0.286 0.000 2.110 188 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 188 E C 1.931 178.338 176.600 -0.322 0.000 0.988 188 E CA 1.318 57.398 56.400 -0.533 0.000 0.804 188 E CB -0.267 28.961 29.700 -0.786 0.000 0.745 188 E HN 0.748 nan 8.360 nan 0.000 0.458 189 I N 0.558 121.067 120.570 -0.102 0.000 2.353 189 I HA -0.210 3.959 4.170 -0.000 0.000 0.248 189 I C 2.407 178.591 176.117 0.111 0.000 1.119 189 I CA 0.539 61.831 61.300 -0.012 0.000 1.417 189 I CB -0.161 37.858 38.000 0.031 0.000 1.078 189 I HN -0.074 nan 8.210 nan 0.000 0.421 190 V N -0.299 119.743 119.914 0.215 0.000 2.261 190 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 190 V C 2.555 178.813 176.094 0.273 0.000 1.047 190 V CA 2.218 64.696 62.300 0.296 0.000 1.015 190 V CB -0.599 31.396 31.823 0.287 0.000 0.642 190 V HN 0.387 nan 8.190 nan 0.000 0.446 191 S N -0.772 115.149 115.700 0.369 0.000 2.419 191 S HA -0.133 4.336 4.470 -0.000 0.000 0.233 191 S C 2.064 176.812 174.600 0.248 0.000 1.016 191 S CA 1.368 59.786 58.200 0.364 0.000 0.974 191 S CB -0.259 63.313 63.200 0.620 0.000 0.786 191 S HN 0.624 nan 8.310 nan 0.000 0.492 192 A N 0.907 123.888 122.820 0.269 0.000 1.874 192 A HA 0.151 4.471 4.320 -0.000 0.000 0.214 192 A C 2.052 179.761 177.584 0.208 0.000 1.189 192 A CA 0.853 52.989 52.037 0.165 0.000 0.615 192 A CB -0.640 18.322 19.000 -0.063 0.000 0.830 192 A HN 0.509 nan 8.150 nan 0.000 0.443 193 L N -0.566 120.709 121.223 0.087 0.000 2.191 193 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 193 L C 2.588 179.259 176.870 -0.333 0.000 1.103 193 L CA 1.575 56.367 54.840 -0.080 0.000 0.769 193 L CB -0.317 41.761 42.059 0.031 0.000 0.908 193 L HN 0.600 nan 8.230 nan 0.000 0.438 194 E N -0.359 119.527 120.200 -0.524 0.000 2.028 194 E HA -0.286 4.064 4.350 -0.000 0.000 0.191 194 E C 2.187 178.545 176.600 -0.404 0.000 0.988 194 E CA 1.360 57.146 56.400 -1.024 0.000 0.799 194 E CB -0.195 28.936 29.700 -0.949 0.000 0.755 194 E HN 0.417 nan 8.360 nan 0.000 0.447 195 Y N 0.918 121.019 120.300 -0.332 0.000 2.128 195 Y HA -0.269 4.281 4.550 -0.001 0.000 0.284 195 Y C 2.145 177.904 175.900 -0.235 0.000 1.154 195 Y CA 1.785 59.721 58.100 -0.273 0.000 1.149 195 Y CB -0.410 37.785 38.460 -0.442 0.000 0.976 195 Y HN 0.146 nan 8.280 nan 0.000 0.505 196 L N -0.156 120.989 121.223 -0.131 0.000 1.989 196 L HA -0.268 4.071 4.340 -0.000 0.000 0.211 196 L C 2.393 179.228 176.870 -0.059 0.000 1.071 196 L CA 2.369 57.107 54.840 -0.170 0.000 0.749 196 L CB -0.898 41.175 42.059 0.023 0.000 0.890 196 L HN 0.367 nan 8.230 nan 0.000 0.431 197 H N -1.893 117.158 119.070 -0.032 0.000 2.423 197 H HA -0.055 4.500 4.556 -0.001 0.000 0.297 197 H C 2.041 177.330 175.328 -0.065 0.000 1.075 197 H CA 0.486 56.539 56.048 0.010 0.000 1.342 197 H CB -0.203 29.659 29.762 0.167 0.000 1.395 197 H HN 0.532 nan 8.280 nan 0.000 0.530 198 G N 1.135 109.909 108.800 -0.044 0.000 2.408 198 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 198 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 198 G C 1.443 176.242 174.900 -0.168 0.000 1.150 198 G CA 0.245 45.279 45.100 -0.111 0.000 0.776 198 G HN 0.216 nan 8.290 nan 0.000 0.542 199 K N 0.851 121.083 120.400 -0.280 0.000 2.522 199 K HA 0.108 4.428 4.320 -0.000 0.000 0.194 199 K C 1.408 177.903 176.600 -0.175 0.000 1.026 199 K CA 0.452 56.557 56.287 -0.304 0.000 1.119 199 K CB -0.129 32.060 32.500 -0.519 0.000 0.856 199 K HN 0.327 nan 8.250 nan 0.000 0.513 200 G N 2.151 110.895 108.800 -0.094 0.000 2.305 200 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.287 200 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.287 200 G C -0.042 174.839 174.900 -0.031 0.000 1.036 200 G CA 0.199 45.271 45.100 -0.046 0.000 0.887 200 G HN 0.335 nan 8.290 nan 0.000 0.505 201 I N -0.319 120.253 120.570 0.003 0.000 2.465 201 I HA 0.549 4.719 4.170 -0.000 0.000 0.291 201 I C 0.289 176.519 176.117 0.188 0.000 1.014 201 I CA -1.171 60.147 61.300 0.030 0.000 1.093 201 I CB 1.846 39.805 38.000 -0.069 0.000 1.267 201 I HN -0.021 nan 8.210 nan 0.000 0.431 202 I N 4.313 124.985 120.570 0.170 0.000 2.412 202 I HA 0.252 4.422 4.170 -0.000 0.000 0.296 202 I C 0.884 177.162 176.117 0.268 0.000 0.987 202 I CA -0.451 61.004 61.300 0.258 0.000 1.180 202 I CB 1.702 39.782 38.000 0.134 0.000 1.340 202 I HN 0.626 nan 8.210 nan 0.000 0.455 203 H N 5.111 124.361 119.070 0.300 0.000 2.333 203 H HA 0.052 4.607 4.556 -0.001 0.000 0.302 203 H C 1.129 176.574 175.328 0.194 0.000 1.075 203 H CA 2.014 58.218 56.048 0.260 0.000 1.348 203 H CB 0.281 30.189 29.762 0.243 0.000 1.393 203 H HN 0.562 nan 8.280 nan 0.000 0.509 204 R N -1.629 119.079 120.500 0.346 0.000 3.749 204 R HA -0.200 4.139 4.340 -0.000 0.000 0.476 204 R C -0.500 176.071 176.300 0.452 0.000 0.814 204 R CA 1.347 57.652 56.100 0.341 0.000 1.494 204 R CB -1.627 28.862 30.300 0.314 0.000 2.164 204 R HN 0.459 nan 8.270 nan 0.000 0.473 205 D N 0.165 120.882 120.400 0.528 0.000 3.078 205 D HA 0.164 4.804 4.640 -0.000 0.000 0.363 205 D C -1.252 175.248 176.300 0.333 0.000 1.391 205 D CA -0.354 53.926 54.000 0.466 0.000 0.754 205 D CB 0.403 41.497 40.800 0.490 0.000 1.238 205 D HN 0.039 nan 8.370 nan 0.000 0.500 206 L N 2.333 123.649 121.223 0.156 0.000 2.385 206 L HA 0.370 4.710 4.340 -0.000 0.000 0.281 206 L C -0.254 176.445 176.870 -0.286 0.000 1.106 206 L CA 0.532 55.235 54.840 -0.228 0.000 0.856 206 L CB -0.191 41.759 42.059 -0.182 0.000 1.186 206 L HN 0.146 nan 8.230 nan 0.000 0.453 207 K N 3.496 123.661 120.400 -0.393 0.000 2.536 207 K HA 0.580 4.900 4.320 -0.000 0.000 0.269 207 K C -2.675 173.691 176.600 -0.392 0.000 0.965 207 K CA -1.813 54.076 56.287 -0.663 0.000 0.860 207 K CB 1.127 33.268 32.500 -0.599 0.000 1.423 207 K HN -0.004 nan 8.250 nan 0.000 0.438 208 P HA -0.219 nan 4.420 nan 0.000 0.218 208 P C 0.762 178.003 177.300 -0.099 0.000 1.146 208 P CA 1.200 64.202 63.100 -0.164 0.000 0.813 208 P CB 0.225 31.868 31.700 -0.094 0.000 0.778 209 E N -0.677 119.470 120.200 -0.087 0.000 2.208 209 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 209 E C 1.371 177.941 176.600 -0.050 0.000 0.988 209 E CA 0.771 57.146 56.400 -0.042 0.000 0.828 209 E CB -0.294 29.396 29.700 -0.016 0.000 0.763 209 E HN 0.351 nan 8.360 nan 0.000 0.478 210 N N -0.475 118.170 118.700 -0.091 0.000 2.392 210 N HA 0.102 4.842 4.740 -0.000 0.000 0.177 210 N C -0.203 175.243 175.510 -0.107 0.000 1.066 210 N CA -0.164 52.828 53.050 -0.097 0.000 0.895 210 N CB 0.590 38.998 38.487 -0.131 0.000 0.988 210 N HN 0.032 nan 8.380 nan 0.000 0.457 211 I N 2.548 123.052 120.570 -0.111 0.000 2.291 211 I HA 0.164 4.334 4.170 -0.000 0.000 0.292 211 I C -0.419 175.671 176.117 -0.044 0.000 1.064 211 I CA -0.254 60.989 61.300 -0.096 0.000 1.269 211 I CB 0.551 38.479 38.000 -0.120 0.000 1.418 211 I HN -0.073 nan 8.210 nan 0.000 0.485 212 L N 6.606 127.820 121.223 -0.014 0.000 2.400 212 L HA 0.642 4.982 4.340 -0.000 0.000 0.264 212 L C -0.522 176.362 176.870 0.023 0.000 1.061 212 L CA -0.930 53.922 54.840 0.020 0.000 0.799 212 L CB 0.916 42.998 42.059 0.039 0.000 1.240 212 L HN 0.381 nan 8.230 nan 0.000 0.461 213 L N 1.119 122.362 121.223 0.034 0.000 2.385 213 L HA 0.418 4.757 4.340 -0.000 0.000 0.273 213 L C -0.405 176.477 176.870 0.020 0.000 0.990 213 L CA -0.706 54.150 54.840 0.026 0.000 0.821 213 L CB 1.793 43.826 42.059 -0.044 0.000 1.279 213 L HN 0.672 nan 8.230 nan 0.000 0.412 214 N N 0.742 119.473 118.700 0.052 0.000 2.431 214 N HA 0.063 4.803 4.740 -0.000 0.000 0.289 214 N C 0.670 176.184 175.510 0.008 0.000 1.277 214 N CA -0.540 52.519 53.050 0.016 0.000 0.972 214 N CB 0.346 38.881 38.487 0.080 0.000 1.143 214 N HN 0.666 nan 8.380 nan 0.000 0.578 215 E N -0.778 119.419 120.200 -0.004 0.000 2.085 215 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 215 E C -0.088 176.534 176.600 0.036 0.000 0.994 215 E CA 1.660 58.067 56.400 0.011 0.000 0.801 215 E CB -0.245 29.468 29.700 0.021 0.000 0.743 215 E HN 0.683 nan 8.360 nan 0.000 0.453 216 D N -0.195 120.255 120.400 0.084 0.000 2.336 216 D HA -0.011 4.628 4.640 -0.000 0.000 0.229 216 D C 0.167 176.500 176.300 0.054 0.000 1.061 216 D CA 0.160 54.227 54.000 0.112 0.000 0.875 216 D CB 0.312 41.253 40.800 0.235 0.000 0.904 216 D HN 0.089 nan 8.370 nan 0.000 0.525 217 M N 0.560 120.176 119.600 0.026 0.000 2.751 217 M HA -0.198 4.282 4.480 -0.000 0.000 0.199 217 M C -0.760 175.570 176.300 0.051 0.000 0.550 217 M CA 0.945 56.235 55.300 -0.016 0.000 0.640 217 M CB -2.272 30.279 32.600 -0.082 0.000 2.351 217 M HN 0.360 nan 8.290 nan 0.000 0.613 218 H N 0.458 119.646 119.070 0.196 0.000 2.472 218 H HA 0.585 5.141 4.556 -0.000 0.000 0.335 218 H C 0.558 175.996 175.328 0.182 0.000 1.136 218 H CA -0.504 55.703 56.048 0.264 0.000 1.264 218 H CB 1.044 30.989 29.762 0.304 0.000 1.486 218 H HN 0.533 nan 8.280 nan 0.000 0.517 219 I N 0.459 121.159 120.570 0.216 0.000 2.752 219 I HA 0.081 4.251 4.170 -0.000 0.000 0.287 219 I C -0.291 175.888 176.117 0.104 0.000 1.188 219 I CA 0.230 61.558 61.300 0.047 0.000 1.427 219 I CB 0.461 38.379 38.000 -0.136 0.000 1.365 219 I HN 0.348 nan 8.210 nan 0.000 0.585 220 Q N 7.250 127.086 119.800 0.060 0.000 2.695 220 Q HA 0.463 4.803 4.340 -0.000 0.000 0.246 220 Q C -0.956 175.069 176.000 0.042 0.000 0.961 220 Q CA -0.453 55.402 55.803 0.087 0.000 0.708 220 Q CB 1.834 30.650 28.738 0.130 0.000 1.282 220 Q HN 0.720 nan 8.270 nan 0.000 0.482 221 I N 1.307 121.849 120.570 -0.046 0.000 2.618 221 I HA 0.078 4.247 4.170 -0.000 0.000 0.284 221 I C 0.772 177.026 176.117 0.229 0.000 1.146 221 I CA 0.791 62.086 61.300 -0.009 0.000 1.425 221 I CB 0.732 38.645 38.000 -0.145 0.000 1.383 221 I HN 0.334 nan 8.210 nan 0.000 0.562 222 T N 3.436 118.016 114.554 0.043 0.000 2.742 222 T HA 0.287 4.637 4.350 -0.000 0.000 0.282 222 T C -0.999 173.483 174.700 -0.364 0.000 1.025 222 T CA -0.224 61.864 62.100 -0.020 0.000 1.020 222 T CB 1.188 70.098 68.868 0.070 0.000 1.317 222 T HN 0.739 nan 8.240 nan 0.000 0.538 223 D N 0.180 120.391 120.400 -0.315 0.000 3.585 223 D HA -0.132 4.508 4.640 -0.000 0.000 0.251 223 D C -0.569 175.393 176.300 -0.563 0.000 1.065 223 D CA 0.422 54.247 54.000 -0.292 0.000 1.048 223 D CB -1.396 39.322 40.800 -0.137 0.000 0.952 223 D HN 0.395 nan 8.370 nan 0.000 0.421 224 F N -0.228 119.681 119.950 -0.068 0.000 2.647 224 F HA 0.394 4.921 4.527 -0.000 0.000 0.300 224 F C 2.236 177.951 175.800 -0.141 0.000 1.106 224 F CA 0.118 58.023 58.000 -0.159 0.000 1.313 224 F CB 0.651 39.597 39.000 -0.090 0.000 1.007 224 F HN 0.318 nan 8.300 nan 0.000 0.536 225 G N 0.006 108.803 108.800 -0.005 0.000 2.443 225 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 225 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 225 G C 1.531 176.454 174.900 0.038 0.000 1.131 225 G CA 1.450 46.592 45.100 0.069 0.000 0.775 225 G HN 0.380 nan 8.290 nan 0.000 0.547 226 T N -2.162 112.295 114.554 -0.161 0.000 3.134 226 T HA 0.666 5.016 4.350 -0.000 0.000 0.260 226 T C 0.942 175.423 174.700 -0.366 0.000 1.027 226 T CA 0.330 62.163 62.100 -0.444 0.000 0.913 226 T CB 0.555 68.841 68.868 -0.970 0.000 1.046 226 T HN 0.328 nan 8.240 nan 0.000 0.553 227 A N 1.416 124.114 122.820 -0.204 0.000 2.366 227 A HA 0.572 4.892 4.320 -0.000 0.000 0.249 227 A C 0.220 177.763 177.584 -0.069 0.000 1.084 227 A CA -0.558 51.419 52.037 -0.100 0.000 0.794 227 A CB 0.399 19.421 19.000 0.035 0.000 1.034 227 A HN 0.452 nan 8.150 nan 0.000 0.491 228 K N 1.475 121.868 120.400 -0.013 0.000 2.394 228 K HA 0.493 4.813 4.320 -0.000 0.000 0.260 228 K C -1.507 175.085 176.600 -0.013 0.000 0.967 228 K CA -0.471 55.807 56.287 -0.016 0.000 0.855 228 K CB 1.241 33.748 32.500 0.012 0.000 1.101 228 K HN 0.426 nan 8.250 nan 0.000 0.433 229 V N 6.538 126.429 119.914 -0.037 0.000 2.372 229 V HA 0.017 4.137 4.120 -0.000 0.000 0.261 229 V C 1.342 177.414 176.094 -0.038 0.000 1.055 229 V CA -0.339 61.935 62.300 -0.044 0.000 0.930 229 V CB 0.740 32.527 31.823 -0.060 0.000 1.031 229 V HN 0.828 nan 8.190 nan 0.000 0.479 230 L N 4.415 125.619 121.223 -0.031 0.000 2.349 230 L HA -0.043 4.297 4.340 -0.000 0.000 0.220 230 L C 1.410 178.260 176.870 -0.033 0.000 1.130 230 L CA 1.916 56.738 54.840 -0.030 0.000 0.791 230 L CB -0.691 41.352 42.059 -0.028 0.000 0.918 230 L HN 1.098 nan 8.230 nan 0.000 0.444 243 V N 1.545 121.076 119.914 -0.637 0.000 2.877 243 V HA 0.326 4.445 4.120 -0.000 0.000 0.419 243 V C 0.153 175.568 176.094 -1.132 0.000 0.682 243 V CA -0.291 61.622 62.300 -0.646 0.000 1.948 243 V CB -1.182 30.424 31.823 -0.361 0.000 2.451 243 V HN 1.289 nan 8.190 nan 0.000 0.483 244 G N 3.322 111.630 108.800 -0.821 0.000 2.479 244 G HA2 0.437 4.397 3.960 -0.000 0.000 0.275 244 G HA3 0.437 4.397 3.960 -0.000 0.000 0.275 244 G C 0.352 175.190 174.900 -0.104 0.000 1.421 244 G CA 0.308 45.163 45.100 -0.408 0.000 1.059 244 G HN 0.868 nan 8.290 nan 0.000 0.535 245 T N 0.832 115.452 114.554 0.110 0.000 2.871 245 T HA 0.301 4.651 4.350 -0.000 0.000 0.296 245 T C 1.760 176.562 174.700 0.169 0.000 0.998 245 T CA 0.400 62.600 62.100 0.166 0.000 1.162 245 T CB 1.065 70.094 68.868 0.269 0.000 0.947 245 T HN 0.753 nan 8.240 nan 0.000 0.536 246 A N 3.923 126.823 122.820 0.134 0.000 1.940 246 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 246 A C 2.263 179.889 177.584 0.070 0.000 1.190 246 A CA 1.623 53.762 52.037 0.170 0.000 0.647 246 A CB -0.479 18.522 19.000 0.002 0.000 0.821 246 A HN 0.889 nan 8.150 nan 0.000 0.457 247 Q N -2.226 117.536 119.800 -0.063 0.000 2.291 247 Q HA -0.134 4.205 4.340 -0.000 0.000 0.205 247 Q C 0.574 176.342 176.000 -0.387 0.000 0.970 247 Q CA 1.324 56.953 55.803 -0.290 0.000 0.876 247 Q CB -0.105 28.327 28.738 -0.510 0.000 0.935 247 Q HN 0.950 nan 8.270 nan 0.000 0.455 248 Y N -0.754 119.650 120.300 0.173 0.000 2.612 248 Y HA 0.220 4.770 4.550 0.000 0.000 0.250 248 Y C 0.255 176.313 175.900 0.264 0.000 1.175 248 Y CA -0.521 57.719 58.100 0.233 0.000 1.205 248 Y CB 0.780 39.338 38.460 0.164 0.000 1.201 248 Y HN -0.241 nan 8.280 nan 0.000 0.532 249 V N 1.903 121.942 119.914 0.208 0.000 2.488 249 V HA 0.159 4.279 4.120 -0.000 0.000 0.277 249 V C 0.623 176.495 176.094 -0.370 0.000 1.046 249 V CA -0.944 61.344 62.300 -0.021 0.000 0.986 249 V CB 0.895 32.657 31.823 -0.101 0.000 0.989 249 V HN 0.420 nan 8.190 nan 0.000 0.475 250 S N 5.621 120.956 115.700 -0.609 0.000 2.585 250 S HA 0.269 4.739 4.470 -0.000 0.000 0.273 250 S C -1.807 172.255 174.600 -0.896 0.000 1.339 250 S CA -1.015 56.434 58.200 -1.251 0.000 1.028 250 S CB 0.985 63.798 63.200 -0.645 0.000 0.906 250 S HN 0.585 nan 8.310 nan 0.000 0.528 251 P HA -0.048 nan 4.420 nan 0.000 0.229 251 P C 1.369 178.435 177.300 -0.389 0.000 1.160 251 P CA 0.669 63.415 63.100 -0.590 0.000 0.777 251 P CB -0.025 31.358 31.700 -0.529 0.000 0.814 252 E N 0.034 120.025 120.200 -0.348 0.000 2.216 252 E HA -0.103 4.246 4.350 -0.000 0.000 0.192 252 E C 1.692 178.171 176.600 -0.202 0.000 0.988 252 E CA 0.778 57.044 56.400 -0.224 0.000 0.834 252 E CB -1.027 28.573 29.700 -0.167 0.000 0.772 252 E HN 0.210 nan 8.360 nan 0.000 0.479 253 L N 0.605 121.685 121.223 -0.239 0.000 2.270 253 L HA 0.121 4.461 4.340 -0.000 0.000 0.210 253 L C 2.186 178.906 176.870 -0.250 0.000 1.104 253 L CA 0.857 55.576 54.840 -0.201 0.000 0.804 253 L CB -0.182 41.771 42.059 -0.177 0.000 0.937 253 L HN 0.056 nan 8.230 nan 0.000 0.450 254 L N -1.155 119.873 121.223 -0.324 0.000 2.049 254 L HA -0.092 4.248 4.340 -0.000 0.000 0.203 254 L C 2.411 179.117 176.870 -0.274 0.000 1.074 254 L CA 1.631 56.242 54.840 -0.381 0.000 0.749 254 L CB -0.908 40.862 42.059 -0.481 0.000 0.907 254 L HN 0.408 nan 8.230 nan 0.000 0.439 255 T N -3.892 110.526 114.554 -0.226 0.000 2.978 255 T HA -0.033 4.317 4.350 -0.000 0.000 0.262 255 T C 1.383 176.008 174.700 -0.125 0.000 1.063 255 T CA 0.700 62.704 62.100 -0.160 0.000 1.140 255 T CB 0.055 68.836 68.868 -0.146 0.000 0.886 255 T HN 0.202 nan 8.240 nan 0.000 0.470 256 E N 0.017 120.140 120.200 -0.128 0.000 2.562 256 E HA 0.344 4.694 4.350 -0.000 0.000 0.214 256 E C 0.511 177.059 176.600 -0.086 0.000 0.979 256 E CA -0.309 56.034 56.400 -0.095 0.000 1.002 256 E CB 0.364 30.013 29.700 -0.085 0.000 1.048 256 E HN 0.250 nan 8.360 nan 0.000 0.488 257 K N -0.752 119.587 120.400 -0.103 0.000 3.580 257 K HA -0.220 4.100 4.320 -0.000 0.000 0.288 257 K C 0.326 176.892 176.600 -0.057 0.000 1.160 257 K CA 1.360 57.598 56.287 -0.082 0.000 1.053 257 K CB -1.624 30.840 32.500 -0.059 0.000 1.362 257 K HN 0.123 nan 8.250 nan 0.000 0.436 258 S N -0.241 115.424 115.700 -0.058 0.000 2.537 258 S HA 0.709 5.179 4.470 -0.000 0.000 0.275 258 S C -0.380 174.194 174.600 -0.043 0.000 1.272 258 S CA -0.149 58.026 58.200 -0.042 0.000 1.050 258 S CB 0.950 64.125 63.200 -0.042 0.000 0.961 258 S HN 0.381 nan 8.310 nan 0.000 0.496 259 A N 3.227 126.036 122.820 -0.018 0.000 2.330 259 A HA 0.716 5.036 4.320 -0.000 0.000 0.327 259 A C 0.100 177.677 177.584 -0.011 0.000 1.155 259 A CA -0.726 51.308 52.037 -0.005 0.000 0.803 259 A CB 0.079 19.104 19.000 0.041 0.000 1.208 259 A HN 1.198 nan 8.150 nan 0.000 0.477 260 C N 0.698 119.986 119.300 -0.020 0.000 2.822 260 C HA 0.649 5.109 4.460 -0.000 0.000 0.341 260 C C 1.342 176.287 174.990 -0.076 0.000 1.301 260 C CA -0.819 58.173 59.018 -0.044 0.000 1.706 260 C CB 0.971 28.684 27.740 -0.045 0.000 2.178 260 C HN 0.980 nan 8.230 nan 0.000 0.481 261 K N 0.609 120.900 120.400 -0.181 0.000 2.103 261 K HA -0.133 4.186 4.320 -0.000 0.000 0.207 261 K C 2.214 178.669 176.600 -0.241 0.000 1.048 261 K CA 1.825 57.821 56.287 -0.485 0.000 0.930 261 K CB -0.302 31.814 32.500 -0.639 0.000 0.716 261 K HN 0.701 nan 8.250 nan 0.000 0.444 262 S N 0.500 116.155 115.700 -0.076 0.000 2.469 262 S HA -0.110 4.360 4.470 -0.000 0.000 0.238 262 S C 1.710 176.378 174.600 0.114 0.000 0.998 262 S CA 1.262 59.483 58.200 0.034 0.000 0.957 262 S CB -0.142 63.073 63.200 0.025 0.000 0.764 262 S HN 0.223 nan 8.310 nan 0.000 0.514 263 S N 1.387 117.142 115.700 0.091 0.000 2.383 263 S HA -0.078 4.392 4.470 -0.000 0.000 0.227 263 S C 1.430 176.175 174.600 0.242 0.000 1.026 263 S CA 1.217 59.493 58.200 0.126 0.000 0.981 263 S CB -0.441 62.801 63.200 0.069 0.000 0.818 263 S HN 0.577 nan 8.310 nan 0.000 0.472 264 D N 1.503 122.066 120.400 0.271 0.000 2.219 264 D HA 0.024 4.664 4.640 -0.000 0.000 0.205 264 D C 1.742 178.226 176.300 0.307 0.000 0.970 264 D CA 0.572 54.774 54.000 0.336 0.000 0.851 264 D CB -0.274 40.822 40.800 0.494 0.000 0.943 264 D HN 0.321 nan 8.370 nan 0.000 0.488 265 L N -0.295 121.103 121.223 0.291 0.000 2.156 265 L HA -0.072 4.267 4.340 -0.000 0.000 0.208 265 L C 2.423 179.426 176.870 0.221 0.000 1.095 265 L CA 0.554 55.527 54.840 0.221 0.000 0.770 265 L CB -0.233 41.921 42.059 0.158 0.000 0.914 265 L HN 0.227 nan 8.230 nan 0.000 0.439 266 W N 1.460 122.815 121.300 0.092 0.000 2.379 266 W HA -0.201 4.458 4.660 -0.001 0.000 0.307 266 W C 2.419 179.005 176.519 0.112 0.000 1.200 266 W CA 1.769 59.161 57.345 0.079 0.000 1.297 266 W CB -0.135 29.354 29.460 0.048 0.000 1.140 266 W HN 0.162 nan 8.180 nan 0.000 0.507 267 A N 1.238 124.301 122.820 0.404 0.000 1.883 267 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 267 A C 2.002 179.687 177.584 0.168 0.000 1.186 267 A CA 2.056 54.286 52.037 0.322 0.000 0.624 267 A CB -1.345 17.814 19.000 0.265 0.000 0.822 267 A HN 0.357 nan 8.150 nan 0.000 0.444 268 L N 0.316 121.620 121.223 0.135 0.000 2.042 268 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 268 L C 2.335 179.241 176.870 0.061 0.000 1.076 268 L CA 2.507 57.407 54.840 0.099 0.000 0.749 268 L CB -1.205 40.934 42.059 0.133 0.000 0.893 268 L HN 0.296 nan 8.230 nan 0.000 0.432 269 G N -1.291 107.508 108.800 -0.002 0.000 2.418 269 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 269 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 269 G C 1.546 176.382 174.900 -0.107 0.000 1.158 269 G CA 1.039 46.084 45.100 -0.092 0.000 0.771 269 G HN 0.561 nan 8.290 nan 0.000 0.545 270 C N 0.277 119.507 119.300 -0.117 0.000 2.440 270 C HA 0.118 4.578 4.460 -0.000 0.000 0.278 270 C C 2.828 177.905 174.990 0.145 0.000 1.295 270 C CA 0.296 59.286 59.018 -0.047 0.000 1.738 270 C CB -0.966 26.839 27.740 0.108 0.000 1.987 270 C HN 0.466 nan 8.230 nan 0.000 0.492 271 I N 0.996 121.657 120.570 0.152 0.000 2.202 271 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 271 I C 2.287 178.447 176.117 0.071 0.000 1.091 271 I CA 1.702 63.061 61.300 0.098 0.000 1.368 271 I CB -0.417 37.586 38.000 0.005 0.000 1.058 271 I HN 0.258 nan 8.210 nan 0.000 0.410 272 I N -0.137 120.479 120.570 0.077 0.000 2.127 272 I HA -0.372 3.798 4.170 -0.000 0.000 0.241 272 I C 2.649 178.834 176.117 0.113 0.000 1.075 272 I CA 1.830 63.167 61.300 0.062 0.000 1.334 272 I CB -0.642 37.370 38.000 0.020 0.000 1.040 272 I HN 0.182 nan 8.210 nan 0.000 0.405 273 Y N 1.379 121.725 120.300 0.076 0.000 2.114 273 Y HA -0.364 4.185 4.550 -0.001 0.000 0.282 273 Y C 2.750 178.703 175.900 0.088 0.000 1.165 273 Y CA 2.161 60.375 58.100 0.191 0.000 1.148 273 Y CB -0.441 37.999 38.460 -0.034 0.000 0.972 273 Y HN 0.179 nan 8.280 nan 0.000 0.504 274 Q N -0.208 119.758 119.800 0.277 0.000 2.170 274 Q HA -0.180 4.160 4.340 -0.000 0.000 0.203 274 Q C 2.173 178.141 176.000 -0.053 0.000 0.976 274 Q CA 1.736 57.626 55.803 0.145 0.000 0.858 274 Q CB -0.186 28.640 28.738 0.148 0.000 0.907 274 Q HN 0.612 nan 8.270 nan 0.000 0.433 275 L N -0.702 120.436 121.223 -0.142 0.000 2.027 275 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 275 L C 2.318 179.069 176.870 -0.200 0.000 1.074 275 L CA 0.753 55.373 54.840 -0.365 0.000 0.745 275 L CB -0.401 41.457 42.059 -0.335 0.000 0.898 275 L HN 0.109 nan 8.230 nan 0.000 0.433 276 V N -0.025 119.772 119.914 -0.194 0.000 2.270 276 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 276 V C 2.632 178.532 176.094 -0.324 0.000 1.043 276 V CA 1.883 63.959 62.300 -0.373 0.000 1.014 276 V CB -0.905 30.312 31.823 -1.010 0.000 0.645 276 V HN 0.449 nan 8.190 nan 0.000 0.447 277 A N -0.863 121.801 122.820 -0.260 0.000 2.016 277 A HA 0.314 4.633 4.320 -0.000 0.000 0.217 277 A C 2.149 179.716 177.584 -0.028 0.000 1.162 277 A CA 1.532 53.484 52.037 -0.142 0.000 0.662 277 A CB -0.478 18.378 19.000 -0.241 0.000 0.812 277 A HN 1.280 nan 8.150 nan 0.000 0.450 278 G N -2.229 106.566 108.800 -0.008 0.000 2.175 278 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.244 278 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.244 278 G C 0.014 174.946 174.900 0.053 0.000 0.982 278 G CA 0.404 45.524 45.100 0.032 0.000 0.641 278 G HN 0.565 nan 8.290 nan 0.000 0.527 279 L N 1.105 122.380 121.223 0.087 0.000 2.434 279 L HA 0.545 4.885 4.340 -0.000 0.000 0.260 279 L C -2.182 174.788 176.870 0.166 0.000 0.983 279 L CA -2.507 52.395 54.840 0.103 0.000 0.820 279 L CB 2.948 45.060 42.059 0.088 0.000 1.361 279 L HN -0.113 nan 8.230 nan 0.000 0.410 280 P HA 0.145 nan 4.420 nan 0.000 0.272 280 P C -2.409 174.694 177.300 -0.328 0.000 1.240 280 P CA -1.198 61.856 63.100 -0.077 0.000 0.791 280 P CB 0.351 31.912 31.700 -0.230 0.000 0.978 281 P HA -0.075 nan 4.420 nan 0.000 0.214 281 P C 0.186 176.872 177.300 -1.023 0.000 1.162 281 P CA 1.411 63.565 63.100 -1.576 0.000 0.879 281 P CB -0.063 30.236 31.700 -2.335 0.000 0.786 282 F N 1.082 120.779 119.950 -0.422 0.000 2.390 282 F HA 0.391 4.917 4.527 -0.001 0.000 0.361 282 F C 1.167 176.852 175.800 -0.193 0.000 1.124 282 F CA -0.403 57.455 58.000 -0.236 0.000 1.149 282 F CB 0.572 39.474 39.000 -0.164 0.000 1.160 282 F HN -0.295 nan 8.300 nan 0.000 0.501 283 R N 2.398 122.885 120.500 -0.021 0.000 2.628 283 R HA 0.933 5.273 4.340 -0.000 0.000 0.288 283 R C -0.929 175.352 176.300 -0.031 0.000 0.980 283 R CA -1.064 55.010 56.100 -0.043 0.000 0.891 283 R CB 2.346 32.613 30.300 -0.055 0.000 1.188 283 R HN 0.742 nan 8.270 nan 0.000 0.450 284 A N 0.483 123.275 122.820 -0.047 0.000 2.557 284 A HA 0.590 4.910 4.320 -0.000 0.000 0.292 284 A C 0.599 178.152 177.584 -0.052 0.000 1.139 284 A CA -0.252 51.756 52.037 -0.049 0.000 0.665 284 A CB 0.682 19.642 19.000 -0.067 0.000 1.285 284 A HN 0.709 nan 8.150 nan 0.000 0.433 285 G N -0.402 108.373 108.800 -0.042 0.000 2.443 285 G HA2 0.212 4.172 3.960 -0.000 0.000 0.219 285 G HA3 0.212 4.172 3.960 -0.000 0.000 0.219 285 G C 0.383 175.258 174.900 -0.043 0.000 1.131 285 G CA 1.524 46.605 45.100 -0.032 0.000 0.775 285 G HN 1.417 nan 8.290 nan 0.000 0.547 286 N N -2.779 115.882 118.700 -0.065 0.000 3.039 286 N HA 0.220 4.960 4.740 -0.000 0.000 0.257 286 N C 0.303 175.701 175.510 -0.187 0.000 1.497 286 N CA -0.639 52.357 53.050 -0.089 0.000 0.861 286 N CB 0.650 39.113 38.487 -0.041 0.000 1.479 286 N HN -0.091 nan 8.380 nan 0.000 0.547 287 E N -1.245 118.792 120.200 -0.273 0.000 2.153 287 E HA -0.215 4.134 4.350 -0.000 0.000 0.194 287 E C 0.740 176.787 176.600 -0.922 0.000 0.988 287 E CA 1.135 57.161 56.400 -0.625 0.000 0.811 287 E CB -0.270 29.058 29.700 -0.620 0.000 0.746 287 E HN 0.556 nan 8.360 nan 0.000 0.466 288 Y N 1.434 121.433 120.300 -0.501 0.000 2.145 288 Y HA -0.180 4.370 4.550 -0.001 0.000 0.286 288 Y C 1.869 177.682 175.900 -0.145 0.000 1.145 288 Y CA 1.384 59.340 58.100 -0.240 0.000 1.148 288 Y CB -0.272 38.143 38.460 -0.074 0.000 0.981 288 Y HN -0.075 nan 8.280 nan 0.000 0.507 289 L N -0.404 120.624 121.223 -0.325 0.000 2.141 289 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 289 L C 2.416 179.140 176.870 -0.243 0.000 1.094 289 L CA 1.225 55.878 54.840 -0.313 0.000 0.763 289 L CB -0.548 41.439 42.059 -0.121 0.000 0.908 289 L HN 0.276 nan 8.230 nan 0.000 0.437 290 I N -0.883 119.539 120.570 -0.247 0.000 2.202 290 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 290 I C 2.363 178.425 176.117 -0.092 0.000 1.091 290 I CA 1.250 62.451 61.300 -0.165 0.000 1.368 290 I CB -0.262 37.616 38.000 -0.204 0.000 1.058 290 I HN 0.066 nan 8.210 nan 0.000 0.410 291 F N 0.882 120.718 119.950 -0.191 0.000 2.161 291 F HA -0.228 4.299 4.527 -0.000 0.000 0.300 291 F C 2.692 178.337 175.800 -0.258 0.000 1.089 291 F CA 1.036 58.903 58.000 -0.221 0.000 1.282 291 F CB -1.237 37.660 39.000 -0.171 0.000 1.010 291 F HN 0.145 nan 8.300 nan 0.000 0.485 292 Q N 0.715 120.428 119.800 -0.145 0.000 2.020 292 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 292 Q C 2.221 178.160 176.000 -0.102 0.000 0.982 292 Q CA 1.423 57.112 55.803 -0.191 0.000 0.838 292 Q CB -0.590 27.944 28.738 -0.340 0.000 0.899 292 Q HN 0.420 nan 8.270 nan 0.000 0.423 293 K N 0.209 120.570 120.400 -0.065 0.000 2.097 293 K HA -0.097 4.222 4.320 -0.000 0.000 0.206 293 K C 2.240 178.837 176.600 -0.006 0.000 1.049 293 K CA 0.942 57.253 56.287 0.039 0.000 0.933 293 K CB -0.185 32.396 32.500 0.135 0.000 0.717 293 K HN 0.142 nan 8.250 nan 0.000 0.442 294 I N 1.121 121.547 120.570 -0.241 0.000 2.142 294 I HA -0.291 3.879 4.170 -0.000 0.000 0.240 294 I C 2.234 178.183 176.117 -0.280 0.000 1.078 294 I CA 1.173 62.138 61.300 -0.557 0.000 1.343 294 I CB -0.431 37.236 38.000 -0.554 0.000 1.046 294 I HN 0.159 nan 8.210 nan 0.000 0.405 295 I N -0.745 119.705 120.570 -0.200 0.000 2.454 295 I HA -0.206 3.964 4.170 -0.000 0.000 0.254 295 I C 1.989 178.073 176.117 -0.055 0.000 1.156 295 I CA 1.669 62.881 61.300 -0.146 0.000 1.433 295 I CB -0.713 37.202 38.000 -0.140 0.000 1.082 295 I HN 0.021 nan 8.210 nan 0.000 0.432 296 K N 0.384 120.774 120.400 -0.017 0.000 2.426 296 K HA 0.225 4.545 4.320 -0.000 0.000 0.193 296 K C 0.535 177.199 176.600 0.106 0.000 1.028 296 K CA 0.044 56.351 56.287 0.033 0.000 1.047 296 K CB 0.157 32.672 32.500 0.026 0.000 0.821 296 K HN 0.195 nan 8.250 nan 0.000 0.513 297 L N 1.897 123.229 121.223 0.181 0.000 3.597 297 L HA -0.208 4.131 4.340 -0.000 0.000 0.440 297 L C -0.510 176.604 176.870 0.407 0.000 1.277 297 L CA 0.877 55.950 54.840 0.388 0.000 0.852 297 L CB -1.314 40.949 42.059 0.338 0.000 1.708 297 L HN 0.200 nan 8.230 nan 0.000 0.885 298 E N 1.259 121.688 120.200 0.382 0.000 1.924 298 E HA 0.429 4.779 4.350 -0.000 0.000 0.261 298 E C -0.694 176.067 176.600 0.268 0.000 1.088 298 E CA -0.390 56.152 56.400 0.237 0.000 0.909 298 E CB 0.266 30.046 29.700 0.134 0.000 1.112 298 E HN 0.451 nan 8.360 nan 0.000 0.425 299 Y N 1.060 121.293 120.300 -0.112 0.000 2.609 299 Y HA 0.515 5.065 4.550 -0.001 0.000 0.336 299 Y C -1.978 173.728 175.900 -0.323 0.000 1.129 299 Y CA -1.591 56.279 58.100 -0.385 0.000 1.040 299 Y CB 1.208 39.096 38.460 -0.954 0.000 1.310 299 Y HN 0.128 nan 8.280 nan 0.000 0.460 300 D N 1.516 121.694 120.400 -0.371 0.000 2.934 300 D HA 0.321 4.961 4.640 -0.000 0.000 0.230 300 D C -1.366 174.810 176.300 -0.207 0.000 1.204 300 D CA -0.508 53.279 54.000 -0.356 0.000 0.873 300 D CB 1.182 41.878 40.800 -0.172 0.000 1.645 300 D HN 0.440 nan 8.370 nan 0.000 0.502 301 F N 1.401 121.232 119.950 -0.198 0.000 2.471 301 F HA 0.320 4.847 4.527 -0.000 0.000 0.353 301 F C -1.120 174.577 175.800 -0.170 0.000 1.113 301 F CA -0.753 57.069 58.000 -0.297 0.000 1.262 301 F CB 0.265 38.915 39.000 -0.583 0.000 1.146 301 F HN 0.142 nan 8.300 nan 0.000 0.578 302 P HA 0.231 nan 4.420 nan 0.000 0.277 302 P C 0.457 177.803 177.300 0.077 0.000 1.271 302 P CA 0.026 63.169 63.100 0.072 0.000 0.795 302 P CB 0.406 32.149 31.700 0.072 0.000 1.101 303 E N 0.204 120.433 120.200 0.048 0.000 2.049 303 E HA -0.116 4.233 4.350 -0.000 0.000 0.198 303 E C 1.383 178.009 176.600 0.043 0.000 1.007 303 E CA 2.248 58.670 56.400 0.036 0.000 0.809 303 E CB -1.457 28.259 29.700 0.027 0.000 0.749 303 E HN 0.765 nan 8.360 nan 0.000 0.450 304 K N -0.371 120.053 120.400 0.040 0.000 2.263 304 K HA 0.637 4.956 4.320 -0.000 0.000 0.282 304 K C -1.015 175.547 176.600 -0.064 0.000 1.089 304 K CA -0.269 56.018 56.287 0.001 0.000 0.907 304 K CB -0.254 32.266 32.500 0.034 0.000 1.148 304 K HN 0.508 nan 8.250 nan 0.000 0.470 305 F N 2.612 122.381 119.950 -0.302 0.000 2.670 305 F HA 0.400 4.927 4.527 -0.000 0.000 0.332 305 F C -1.177 174.416 175.800 -0.345 0.000 1.179 305 F CA -1.803 55.951 58.000 -0.410 0.000 1.076 305 F CB 1.075 39.942 39.000 -0.222 0.000 1.322 305 F HN 0.482 nan 8.300 nan 0.000 0.515 306 F N 7.146 126.941 119.950 -0.259 0.000 2.514 306 F HA 0.111 4.638 4.527 0.000 0.000 0.399 306 F C -1.537 174.273 175.800 0.017 0.000 1.011 306 F CA -1.421 56.497 58.000 -0.136 0.000 1.109 306 F CB -0.258 38.643 39.000 -0.165 0.000 0.980 306 F HN 0.344 nan 8.300 nan 0.000 0.538 307 P HA -0.189 nan 4.420 nan 0.000 0.216 307 P C 1.284 178.653 177.300 0.114 0.000 1.150 307 P CA 1.748 64.908 63.100 0.100 0.000 0.837 307 P CB 0.173 31.916 31.700 0.071 0.000 0.786 308 K N -0.850 119.665 120.400 0.193 0.000 2.155 308 K HA 0.014 4.334 4.320 -0.000 0.000 0.203 308 K C 2.095 178.786 176.600 0.151 0.000 1.052 308 K CA 1.158 57.608 56.287 0.272 0.000 0.948 308 K CB -0.439 32.279 32.500 0.363 0.000 0.728 308 K HN 0.038 nan 8.250 nan 0.000 0.448 309 A N 1.443 124.226 122.820 -0.062 0.000 1.854 309 A HA -0.157 4.163 4.320 -0.000 0.000 0.214 309 A C 2.073 179.626 177.584 -0.052 0.000 1.192 309 A CA 1.339 53.084 52.037 -0.487 0.000 0.611 309 A CB -0.459 18.310 19.000 -0.385 0.000 0.832 309 A HN 0.207 nan 8.150 nan 0.000 0.442 310 R N -0.067 120.506 120.500 0.121 0.000 2.096 310 R HA -0.254 4.085 4.340 -0.000 0.000 0.240 310 R C 1.863 178.041 176.300 -0.204 0.000 1.139 310 R CA 2.313 58.260 56.100 -0.255 0.000 0.952 310 R CB -0.572 29.369 30.300 -0.599 0.000 0.854 310 R HN 0.569 nan 8.270 nan 0.000 0.436 311 D N -0.516 119.846 120.400 -0.063 0.000 2.178 311 D HA -0.180 4.460 4.640 -0.000 0.000 0.201 311 D C 1.820 178.173 176.300 0.088 0.000 0.980 311 D CA 1.038 55.073 54.000 0.057 0.000 0.842 311 D CB 0.041 40.940 40.800 0.166 0.000 0.948 311 D HN 0.264 nan 8.370 nan 0.000 0.472 312 L N -0.390 120.773 121.223 -0.101 0.000 2.095 312 L HA 0.010 4.350 4.340 -0.000 0.000 0.204 312 L C 2.071 178.875 176.870 -0.110 0.000 1.080 312 L CA 1.106 55.727 54.840 -0.366 0.000 0.759 312 L CB -0.453 41.190 42.059 -0.693 0.000 0.914 312 L HN -0.019 nan 8.230 nan 0.000 0.439 313 V N 0.108 120.021 119.914 -0.001 0.000 2.343 313 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 313 V C 2.498 178.686 176.094 0.157 0.000 1.051 313 V CA 2.134 64.511 62.300 0.129 0.000 1.036 313 V CB -0.723 31.333 31.823 0.389 0.000 0.654 313 V HN 0.510 nan 8.190 nan 0.000 0.451 314 E N -0.240 120.082 120.200 0.204 0.000 2.150 314 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 314 E C 2.167 178.840 176.600 0.122 0.000 0.985 314 E CA 0.890 57.410 56.400 0.199 0.000 0.814 314 E CB -0.107 29.680 29.700 0.147 0.000 0.752 314 E HN 0.547 nan 8.360 nan 0.000 0.466 315 K N 0.050 120.502 120.400 0.086 0.000 2.418 315 K HA 0.037 4.357 4.320 -0.000 0.000 0.195 315 K C 1.755 178.396 176.600 0.068 0.000 1.035 315 K CA 0.385 56.722 56.287 0.083 0.000 1.003 315 K CB 0.322 32.880 32.500 0.095 0.000 0.793 315 K HN 0.127 nan 8.250 nan 0.000 0.494 316 L N 0.067 121.313 121.223 0.038 0.000 2.362 316 L HA 0.097 4.437 4.340 -0.000 0.000 0.204 316 L C 0.807 177.662 176.870 -0.026 0.000 1.060 316 L CA 0.214 55.066 54.840 0.019 0.000 0.827 316 L CB 0.244 42.297 42.059 -0.011 0.000 1.027 316 L HN 0.042 nan 8.230 nan 0.000 0.474 317 L N 2.108 123.248 121.223 -0.137 0.000 2.536 317 L HA 0.217 4.557 4.340 -0.000 0.000 0.242 317 L C -0.889 176.010 176.870 0.048 0.000 1.280 317 L CA -0.364 54.248 54.840 -0.379 0.000 1.221 317 L CB -0.022 41.650 42.059 -0.645 0.000 1.449 317 L HN -0.064 nan 8.230 nan 0.000 0.405 318 V N 1.259 121.327 119.914 0.257 0.000 2.459 318 V HA 0.224 4.343 4.120 -0.000 0.000 0.295 318 V C 1.273 177.610 176.094 0.405 0.000 1.029 318 V CA -0.669 61.805 62.300 0.290 0.000 0.874 318 V CB 2.285 34.218 31.823 0.184 0.000 0.985 318 V HN 0.503 nan 8.190 nan 0.000 0.438 319 L N 1.317 122.718 121.223 0.297 0.000 2.012 319 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 319 L C 1.146 178.057 176.870 0.068 0.000 1.073 319 L CA 1.576 56.511 54.840 0.159 0.000 0.748 319 L CB -0.111 42.002 42.059 0.089 0.000 0.891 319 L HN 0.802 nan 8.230 nan 0.000 0.431 320 D N -0.084 120.362 120.400 0.078 0.000 2.339 320 D HA 0.214 4.854 4.640 -0.000 0.000 0.256 320 D C 0.972 177.307 176.300 0.058 0.000 1.214 320 D CA 0.365 54.391 54.000 0.043 0.000 0.877 320 D CB 1.448 42.269 40.800 0.036 0.000 1.111 320 D HN 0.172 nan 8.370 nan 0.000 0.478 321 A N 2.939 125.775 122.820 0.026 0.000 2.178 321 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 321 A C 1.921 179.522 177.584 0.029 0.000 1.157 321 A CA 1.752 53.807 52.037 0.031 0.000 0.689 321 A CB -0.597 18.397 19.000 -0.010 0.000 0.787 321 A HN 0.691 nan 8.150 nan 0.000 0.465 322 T N -3.260 111.308 114.554 0.023 0.000 3.057 322 T HA 0.158 4.508 4.350 -0.000 0.000 0.254 322 T C 1.070 175.787 174.700 0.028 0.000 1.094 322 T CA 0.546 62.656 62.100 0.018 0.000 1.088 322 T CB -0.035 68.838 68.868 0.009 0.000 0.934 322 T HN 0.415 nan 8.240 nan 0.000 0.497 323 K N 1.401 121.828 120.400 0.044 0.000 2.811 323 K HA 0.305 4.624 4.320 -0.000 0.000 0.217 323 K C -0.203 176.438 176.600 0.068 0.000 1.115 323 K CA -0.201 56.118 56.287 0.053 0.000 1.179 323 K CB 0.407 32.940 32.500 0.056 0.000 0.994 323 K HN 0.228 nan 8.250 nan 0.000 0.464 324 R N 1.332 121.869 120.500 0.062 0.000 2.393 324 R HA 0.219 4.558 4.340 -0.000 0.000 0.315 324 R C -0.727 175.594 176.300 0.034 0.000 0.952 324 R CA -1.041 55.101 56.100 0.070 0.000 0.842 324 R CB 1.383 31.742 30.300 0.099 0.000 1.163 324 R HN 0.051 nan 8.270 nan 0.000 0.450 325 L N 2.998 124.244 121.223 0.037 0.000 2.700 325 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 325 L C 0.953 177.786 176.870 -0.061 0.000 1.176 325 L CA 1.922 56.771 54.840 0.015 0.000 0.961 325 L CB 0.134 42.230 42.059 0.062 0.000 1.249 325 L HN 0.993 nan 8.230 nan 0.000 0.487 326 G N 2.239 110.957 108.800 -0.138 0.000 2.545 326 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.195 326 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.195 326 G C 0.362 175.086 174.900 -0.293 0.000 1.009 326 G CA -0.151 44.734 45.100 -0.358 0.000 0.703 326 G HN 1.071 nan 8.290 nan 0.000 0.479 327 C N 1.019 120.250 119.300 -0.115 0.000 2.595 327 C HA 0.781 5.240 4.460 -0.000 0.000 0.384 327 C C 1.792 176.766 174.990 -0.027 0.000 1.289 327 C CA 0.442 59.430 59.018 -0.051 0.000 2.372 327 C CB 1.093 28.821 27.740 -0.020 0.000 2.593 327 C HN 0.466 nan 8.230 nan 0.000 0.639 328 E N 0.265 120.464 120.200 -0.002 0.000 2.171 328 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 328 E C 1.572 178.175 176.600 0.004 0.000 0.997 328 E CA 1.916 58.322 56.400 0.010 0.000 0.810 328 E CB -0.175 29.533 29.700 0.013 0.000 0.738 328 E HN 0.816 nan 8.360 nan 0.000 0.467 329 E N -0.794 119.407 120.200 0.001 0.000 2.512 329 E HA 0.001 4.351 4.350 -0.000 0.000 0.195 329 E C 0.045 176.649 176.600 0.007 0.000 1.083 329 E CA 0.477 56.880 56.400 0.004 0.000 0.873 329 E CB 0.339 30.042 29.700 0.005 0.000 0.897 329 E HN 0.136 nan 8.360 nan 0.000 0.514 330 M N 0.489 120.090 119.600 0.003 0.000 3.470 330 M HA 0.073 4.553 4.480 -0.000 0.000 0.454 330 M C -0.334 175.965 176.300 -0.002 0.000 1.631 330 M CA 0.139 55.441 55.300 0.004 0.000 0.732 330 M CB 0.406 33.008 32.600 0.004 0.000 1.454 330 M HN 0.020 nan 8.290 nan 0.000 0.521 331 E N -0.588 119.613 120.200 0.003 0.000 2.971 331 E HA -0.235 4.114 4.350 -0.000 0.000 0.271 331 E C 0.545 177.150 176.600 0.008 0.000 1.053 331 E CA 1.188 57.592 56.400 0.007 0.000 0.817 331 E CB -2.447 27.259 29.700 0.010 0.000 1.410 331 E HN 0.805 nan 8.360 nan 0.000 0.445 332 G N 0.667 109.464 108.800 -0.005 0.000 2.542 332 G HA2 -0.366 3.593 3.960 -0.000 0.000 0.235 332 G HA3 -0.366 3.593 3.960 -0.000 0.000 0.235 332 G C 0.291 175.143 174.900 -0.080 0.000 1.286 332 G CA 0.192 45.295 45.100 0.005 0.000 0.904 332 G HN 0.143 nan 8.290 nan 0.000 0.577 333 Y N 2.091 122.367 120.300 -0.040 0.000 2.497 333 Y HA 0.123 4.673 4.550 -0.000 0.000 0.292 333 Y C 2.918 178.711 175.900 -0.179 0.000 1.137 333 Y CA 1.935 59.970 58.100 -0.108 0.000 1.285 333 Y CB -0.377 38.008 38.460 -0.126 0.000 0.991 333 Y HN 0.719 nan 8.280 nan 0.000 0.556 334 G N 1.179 109.969 108.800 -0.018 0.000 2.552 334 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 334 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 334 G C -0.555 174.308 174.900 -0.062 0.000 1.240 334 G CA 0.919 45.983 45.100 -0.061 0.000 0.796 334 G HN 0.261 nan 8.290 nan 0.000 0.568 335 P HA -0.023 nan 4.420 nan 0.000 0.220 335 P C 1.926 179.262 177.300 0.060 0.000 1.148 335 P CA 0.337 63.451 63.100 0.024 0.000 0.803 335 P CB -0.044 31.675 31.700 0.032 0.000 0.782 336 L N 0.338 121.550 121.223 -0.018 0.000 1.994 336 L HA -0.115 4.224 4.340 -0.000 0.000 0.208 336 L C 2.002 178.851 176.870 -0.035 0.000 1.071 336 L CA 2.050 56.887 54.840 -0.006 0.000 0.745 336 L CB -1.205 40.750 42.059 -0.173 0.000 0.892 336 L HN -0.212 nan 8.230 nan 0.000 0.431 337 K N -0.552 119.664 120.400 -0.306 0.000 2.097 337 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 337 K C 2.034 178.675 176.600 0.070 0.000 1.049 337 K CA 1.279 57.229 56.287 -0.562 0.000 0.933 337 K CB -0.359 31.481 32.500 -1.099 0.000 0.717 337 K HN 0.500 nan 8.250 nan 0.000 0.442 338 A N 0.996 123.879 122.820 0.104 0.000 1.969 338 A HA -0.129 4.190 4.320 -0.000 0.000 0.218 338 A C 0.741 178.516 177.584 0.319 0.000 1.169 338 A CA 0.437 52.593 52.037 0.197 0.000 0.635 338 A CB -0.622 18.441 19.000 0.104 0.000 0.810 338 A HN 0.358 nan 8.150 nan 0.000 0.445 339 H N 1.056 120.335 119.070 0.348 0.000 3.193 339 H HA -0.051 4.504 4.556 -0.000 0.000 0.306 339 H C -1.324 174.205 175.328 0.334 0.000 0.960 339 H CA -0.089 56.180 56.048 0.367 0.000 1.375 339 H CB 0.744 30.785 29.762 0.466 0.000 1.321 339 H HN 0.108 nan 8.280 nan 0.000 0.578 340 P HA -0.268 nan 4.420 nan 0.000 0.219 340 P C 1.544 178.948 177.300 0.174 0.000 1.153 340 P CA 1.393 64.495 63.100 0.004 0.000 0.865 340 P CB -0.278 31.345 31.700 -0.129 0.000 0.788 341 F N -0.411 119.656 119.950 0.195 0.000 2.216 341 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 341 F C 1.709 177.397 175.800 -0.186 0.000 1.085 341 F CA 1.339 59.309 58.000 -0.050 0.000 1.326 341 F CB -0.607 38.276 39.000 -0.194 0.000 1.027 341 F HN -0.248 nan 8.300 nan 0.000 0.497 342 F N 0.238 120.322 119.950 0.223 0.000 2.765 342 F HA 0.106 4.632 4.527 -0.000 0.000 0.302 342 F C 2.146 177.992 175.800 0.077 0.000 1.111 342 F CA 0.414 58.494 58.000 0.133 0.000 1.359 342 F CB -1.012 38.271 39.000 0.472 0.000 1.097 342 F HN 0.072 nan 8.300 nan 0.000 0.577 343 E N 0.811 121.120 120.200 0.181 0.000 2.108 343 E HA -0.254 4.096 4.350 -0.000 0.000 0.203 343 E C 1.114 177.742 176.600 0.046 0.000 1.022 343 E CA 1.914 58.382 56.400 0.112 0.000 0.823 343 E CB -0.182 29.549 29.700 0.052 0.000 0.744 343 E HN 0.292 nan 8.360 nan 0.000 0.456 344 S N 0.272 115.951 115.700 -0.035 0.000 2.763 344 S HA 0.221 4.691 4.470 -0.000 0.000 0.237 344 S C -0.174 174.368 174.600 -0.096 0.000 0.966 344 S CA -0.292 57.866 58.200 -0.070 0.000 1.017 344 S CB 0.873 64.006 63.200 -0.113 0.000 0.780 344 S HN 0.131 nan 8.310 nan 0.000 0.476 345 V N 1.772 121.622 119.914 -0.106 0.000 2.680 345 V HA 0.397 4.517 4.120 -0.000 0.000 0.309 345 V C -0.472 175.448 176.094 -0.291 0.000 1.052 345 V CA -0.492 61.656 62.300 -0.255 0.000 0.908 345 V CB 2.233 33.801 31.823 -0.425 0.000 1.001 345 V HN 0.247 nan 8.190 nan 0.000 0.431 346 T N 5.800 120.204 114.554 -0.250 0.000 3.016 346 T HA 0.154 4.504 4.350 -0.000 0.000 0.335 346 T C 0.462 175.093 174.700 -0.116 0.000 1.176 346 T CA -0.037 61.995 62.100 -0.113 0.000 0.987 346 T CB -0.010 68.835 68.868 -0.038 0.000 1.073 346 T HN 0.776 nan 8.240 nan 0.000 0.547 347 W N 1.358 122.683 121.300 0.043 0.000 2.538 347 W HA -0.004 4.656 4.660 -0.001 0.000 0.254 347 W C 2.207 178.758 176.519 0.053 0.000 1.249 347 W CA 0.767 58.139 57.345 0.046 0.000 1.253 347 W CB -0.470 29.011 29.460 0.035 0.000 1.130 347 W HN 0.810 nan 8.180 nan 0.000 0.618 348 E N 2.103 122.425 120.200 0.203 0.000 1.997 348 E HA -0.225 4.125 4.350 -0.000 0.000 0.201 348 E C 0.932 177.592 176.600 0.101 0.000 1.011 348 E CA 1.792 58.271 56.400 0.131 0.000 0.847 348 E CB -1.160 28.587 29.700 0.078 0.000 0.787 348 E HN 0.357 nan 8.360 nan 0.000 0.472 349 N N -0.059 118.655 118.700 0.023 0.000 2.765 349 N HA 0.298 5.038 4.740 -0.000 0.000 0.277 349 N C 0.302 175.721 175.510 -0.151 0.000 1.750 349 N CA -0.258 52.725 53.050 -0.111 0.000 0.827 349 N CB 0.337 38.679 38.487 -0.241 0.000 1.200 349 N HN 0.320 nan 8.380 nan 0.000 0.494 350 L N 0.483 121.731 121.223 0.041 0.000 2.042 350 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 350 L C 2.208 179.223 176.870 0.240 0.000 1.076 350 L CA 1.898 56.812 54.840 0.124 0.000 0.749 350 L CB -0.382 41.758 42.059 0.135 0.000 0.893 350 L HN 0.644 nan 8.230 nan 0.000 0.432 351 H N -2.188 116.910 119.070 0.048 0.000 2.489 351 H HA -0.148 4.408 4.556 -0.000 0.000 0.293 351 H C 1.871 176.968 175.328 -0.386 0.000 1.066 351 H CA 1.022 56.892 56.048 -0.298 0.000 1.305 351 H CB -0.226 29.209 29.762 -0.546 0.000 1.386 351 H HN 0.414 nan 8.280 nan 0.000 0.551 352 Q N 0.163 119.636 119.800 -0.545 0.000 2.384 352 Q HA 0.122 4.462 4.340 -0.000 0.000 0.207 352 Q C 0.101 176.073 176.000 -0.047 0.000 0.904 352 Q CA -0.144 55.471 55.803 -0.314 0.000 0.933 352 Q CB 0.665 29.149 28.738 -0.424 0.000 1.077 352 Q HN 0.608 nan 8.270 nan 0.000 0.522 353 Q N 1.000 120.852 119.800 0.085 0.000 2.299 353 Q HA 0.153 4.493 4.340 -0.000 0.000 0.246 353 Q C -0.528 175.591 176.000 0.199 0.000 0.935 353 Q CA 0.002 55.892 55.803 0.146 0.000 0.887 353 Q CB 1.082 29.944 28.738 0.207 0.000 1.223 353 Q HN 0.049 nan 8.270 nan 0.000 0.439 354 T N 2.860 117.426 114.554 0.021 0.000 2.779 354 T HA 0.237 4.586 4.350 -0.000 0.000 0.296 354 T C -2.132 172.349 174.700 -0.364 0.000 0.938 354 T CA -1.386 60.657 62.100 -0.097 0.000 1.119 354 T CB 0.100 68.911 68.868 -0.096 0.000 0.891 354 T HN 0.372 nan 8.240 nan 0.000 0.526 355 P HA 0.263 nan 4.420 nan 0.000 0.271 355 P C -2.275 174.554 177.300 -0.785 0.000 1.218 355 P CA -1.471 60.875 63.100 -1.257 0.000 0.780 355 P CB -0.310 30.772 31.700 -1.030 0.000 0.901 356 P HA 0.123 nan 4.420 nan 0.000 0.270 356 P C -0.094 177.036 177.300 -0.284 0.000 1.223 356 P CA -0.043 62.804 63.100 -0.421 0.000 0.785 356 P CB 0.094 31.583 31.700 -0.352 0.000 0.923 357 K N 2.343 122.622 120.400 -0.201 0.000 2.368 357 K HA 0.172 4.492 4.320 -0.000 0.000 0.282 357 K C 0.483 176.986 176.600 -0.161 0.000 1.035 357 K CA -0.373 55.820 56.287 -0.157 0.000 0.973 357 K CB -0.767 31.660 32.500 -0.121 0.000 0.957 357 K HN 0.503 nan 8.250 nan 0.000 0.474 358 L N 3.699 124.814 121.223 -0.181 0.000 2.678 358 L HA 0.096 4.435 4.340 -0.000 0.000 0.276 358 L C 0.151 176.873 176.870 -0.247 0.000 1.142 358 L CA -0.024 54.650 54.840 -0.277 0.000 0.961 358 L CB -0.300 41.545 42.059 -0.356 0.000 1.291 358 L HN 0.761 nan 8.230 nan 0.000 0.476 359 T N 2.474 116.888 114.554 -0.234 0.000 2.797 359 T HA 0.591 4.941 4.350 -0.000 0.000 0.279 359 T C 0.351 174.992 174.700 -0.099 0.000 0.991 359 T CA -0.571 61.450 62.100 -0.131 0.000 0.979 359 T CB 1.859 70.685 68.868 -0.070 0.000 0.943 359 T HN 0.616 nan 8.240 nan 0.000 0.444 360 A N 2.420 125.222 122.820 -0.031 0.000 2.272 360 A HA 0.644 4.964 4.320 -0.000 0.000 0.275 360 A C -1.097 176.584 177.584 0.161 0.000 1.096 360 A CA -0.389 51.687 52.037 0.064 0.000 0.822 360 A CB 0.297 19.324 19.000 0.045 0.000 1.088 360 A HN 0.866 nan 8.150 nan 0.000 0.495 361 Y N 0.500 120.849 120.300 0.082 0.000 2.327 361 Y HA 0.563 5.113 4.550 -0.001 0.000 0.325 361 Y C -0.743 175.181 175.900 0.040 0.000 0.999 361 Y CA -0.379 57.777 58.100 0.093 0.000 1.195 361 Y CB 0.966 39.546 38.460 0.200 0.000 1.132 361 Y HN 0.599 nan 8.280 nan 0.000 0.455 362 L N 0.000 121.096 121.223 -0.211 0.000 2.949 362 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 362 L CA 0.000 54.768 54.840 -0.120 0.000 0.813 362 L CB 0.000 42.007 42.059 -0.087 0.000 0.961 362 L HN 0.000 nan 8.230 nan 0.000 0.502