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 3q7h_1_M DATA FIRST_RESID 4 DATA SEQUENCE LVPXVVEQTS RGERAYDIYS RLLKDRVIFL VGQVEDHXAN LAIAQXLFLE DATA SEQUENCE SENPNKDINL YINSPGGAVT SAXAIYDTXQ FVKPDVRTLC IGQAASAGAL DATA SEQUENCE LLAGGAKGKR HCLPHSSVXI HQVLGGYQGQ GTDIQIHAKQ TQRVSDQLNQ DATA SEQUENCE ILAKHTGKDI ERVEKDTNRD YFLTPEEAVE YGLIDSIFKE RP 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.863 176.870 -0.012 0.000 1.165 4 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 4 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 5 V N 4.017 123.927 119.914 -0.008 0.000 2.470 5 V HA 0.442 4.562 4.120 -0.001 0.000 0.276 5 V C -0.978 175.090 176.094 -0.044 0.000 1.040 5 V CA -0.774 61.508 62.300 -0.030 0.000 1.008 5 V CB 0.070 31.896 31.823 0.004 0.000 0.990 5 V HN 0.656 nan 8.190 nan 0.000 0.477 9 V N 4.478 124.444 119.914 0.085 0.000 2.383 9 V HA 0.500 4.619 4.120 -0.001 0.000 0.275 9 V C 0.074 176.235 176.094 0.112 0.000 1.036 9 V CA -0.407 61.953 62.300 0.101 0.000 0.889 9 V CB 1.550 33.403 31.823 0.049 0.000 0.985 9 V HN 0.823 nan 8.190 nan 0.000 0.459 10 E N 3.405 123.716 120.200 0.185 0.000 2.222 10 E HA 0.392 4.742 4.350 -0.001 0.000 0.272 10 E C -0.822 175.843 176.600 0.108 0.000 0.982 10 E CA -0.857 55.624 56.400 0.136 0.000 0.842 10 E CB 1.817 31.611 29.700 0.157 0.000 1.144 10 E HN 0.471 nan 8.360 nan 0.000 0.397 11 Q N 1.656 121.496 119.800 0.066 0.000 2.406 11 Q HA 0.243 4.583 4.340 -0.001 0.000 0.242 11 Q C -0.326 175.707 176.000 0.056 0.000 1.036 11 Q CA -0.054 55.780 55.803 0.052 0.000 0.904 11 Q CB 0.778 29.535 28.738 0.032 0.000 1.244 11 Q HN 0.360 nan 8.270 nan 0.000 0.478 12 T N 0.598 115.192 114.554 0.068 0.000 2.882 12 T HA 0.120 4.470 4.350 -0.001 0.000 0.287 12 T C 1.519 176.245 174.700 0.043 0.000 1.014 12 T CA -0.304 61.837 62.100 0.068 0.000 1.049 12 T CB 0.971 69.888 68.868 0.082 0.000 1.001 12 T HN 0.455 nan 8.240 nan 0.000 0.525 13 S N 0.977 116.700 115.700 0.039 0.000 2.387 13 S HA -0.127 4.342 4.470 -0.001 0.000 0.230 13 S C 1.960 176.575 174.600 0.024 0.000 1.035 13 S CA 1.238 59.454 58.200 0.028 0.000 1.014 13 S CB -0.128 63.087 63.200 0.025 0.000 0.836 13 S HN 0.498 nan 8.310 nan 0.000 0.466 14 R N 0.463 120.980 120.500 0.028 0.000 2.297 14 R HA 0.311 4.651 4.340 -0.001 0.000 0.197 14 R C 1.070 177.380 176.300 0.018 0.000 0.943 14 R CA 0.482 56.594 56.100 0.021 0.000 1.038 14 R CB 0.270 30.583 30.300 0.021 0.000 0.957 14 R HN 0.406 nan 8.270 nan 0.000 0.484 15 G N 1.287 110.101 108.800 0.023 0.000 2.325 15 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.285 15 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.285 15 G C -1.654 173.261 174.900 0.025 0.000 1.303 15 G CA -0.890 44.221 45.100 0.019 0.000 0.970 15 G HN 0.164 nan 8.290 nan 0.000 0.490 16 E N -0.032 120.179 120.200 0.018 0.000 2.290 16 E HA 0.548 4.898 4.350 -0.001 0.000 0.277 16 E C 0.106 176.710 176.600 0.007 0.000 1.035 16 E CA -0.401 56.013 56.400 0.023 0.000 0.873 16 E CB 0.756 30.466 29.700 0.015 0.000 1.029 16 E HN 0.631 nan 8.360 nan 0.000 0.419 17 R N 3.139 123.652 120.500 0.022 0.000 2.561 17 R HA 0.559 4.898 4.340 -0.001 0.000 0.297 17 R C -1.442 174.812 176.300 -0.077 0.000 0.969 17 R CA -0.541 55.519 56.100 -0.066 0.000 0.879 17 R CB 1.810 32.045 30.300 -0.108 0.000 1.178 17 R HN 0.612 nan 8.270 nan 0.000 0.445 18 A N 3.541 126.263 122.820 -0.164 0.000 2.310 18 A HA 0.534 4.854 4.320 -0.001 0.000 0.299 18 A C -1.468 175.956 177.584 -0.268 0.000 1.147 18 A CA -0.191 51.785 52.037 -0.102 0.000 0.818 18 A CB 0.436 19.396 19.000 -0.066 0.000 1.096 18 A HN 0.698 nan 8.150 nan 0.000 0.495 19 Y N 0.831 121.122 120.300 -0.016 0.000 2.492 19 Y HA 0.335 4.885 4.550 -0.001 0.000 0.346 19 Y C 0.034 175.917 175.900 -0.029 0.000 0.997 19 Y CA -1.004 57.085 58.100 -0.017 0.000 1.025 19 Y CB 1.800 40.252 38.460 -0.012 0.000 1.263 19 Y HN 0.830 nan 8.280 nan 0.000 0.454 20 D N 1.523 121.996 120.400 0.123 0.000 2.344 20 D HA -0.001 4.639 4.640 -0.001 0.000 0.244 20 D C 1.092 177.402 176.300 0.017 0.000 1.134 20 D CA -0.281 53.748 54.000 0.050 0.000 0.930 20 D CB 1.264 42.096 40.800 0.052 0.000 1.175 20 D HN 0.555 nan 8.370 nan 0.000 0.437 21 I N 1.072 121.566 120.570 -0.126 0.000 2.185 21 I HA -0.322 3.848 4.170 -0.001 0.000 0.246 21 I C 1.617 177.588 176.117 -0.243 0.000 1.088 21 I CA 1.543 62.695 61.300 -0.248 0.000 1.347 21 I CB -0.453 37.288 38.000 -0.433 0.000 1.041 21 I HN 0.403 nan 8.210 nan 0.000 0.415 22 Y N -0.196 120.063 120.300 -0.069 0.000 2.242 22 Y HA -0.135 4.415 4.550 -0.001 0.000 0.291 22 Y C 2.827 178.735 175.900 0.013 0.000 1.137 22 Y CA 1.392 59.459 58.100 -0.055 0.000 1.181 22 Y CB -1.150 37.275 38.460 -0.059 0.000 0.989 22 Y HN 0.106 nan 8.280 nan 0.000 0.527 23 S N -0.355 115.453 115.700 0.180 0.000 2.383 23 S HA -0.191 4.279 4.470 -0.001 0.000 0.227 23 S C 2.122 176.787 174.600 0.109 0.000 1.026 23 S CA 1.309 59.619 58.200 0.183 0.000 0.981 23 S CB -0.200 63.162 63.200 0.270 0.000 0.818 23 S HN 0.282 nan 8.310 nan 0.000 0.472 24 R N 1.756 122.263 120.500 0.012 0.000 2.081 24 R HA 0.101 4.441 4.340 -0.001 0.000 0.235 24 R C 1.844 178.083 176.300 -0.101 0.000 1.131 24 R CA 1.437 57.422 56.100 -0.192 0.000 0.960 24 R CB -0.898 29.304 30.300 -0.162 0.000 0.856 24 R HN 0.401 nan 8.270 nan 0.000 0.436 25 L N 0.085 121.301 121.223 -0.011 0.000 2.376 25 L HA -0.042 4.298 4.340 -0.001 0.000 0.219 25 L C 1.918 178.821 176.870 0.054 0.000 1.133 25 L CA 0.180 55.039 54.840 0.032 0.000 0.816 25 L CB -0.333 41.796 42.059 0.116 0.000 0.933 25 L HN 0.200 nan 8.230 nan 0.000 0.449 26 L N 0.156 121.431 121.223 0.087 0.000 2.141 26 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 26 L C 2.364 179.299 176.870 0.109 0.000 1.094 26 L CA 1.649 56.565 54.840 0.125 0.000 0.763 26 L CB -0.470 41.689 42.059 0.167 0.000 0.908 26 L HN 0.075 nan 8.230 nan 0.000 0.437 27 K N -0.747 119.679 120.400 0.043 0.000 2.360 27 K HA -0.142 4.178 4.320 -0.001 0.000 0.201 27 K C 0.405 177.000 176.600 -0.008 0.000 1.046 27 K CA 1.230 57.518 56.287 0.001 0.000 0.940 27 K CB 0.062 32.482 32.500 -0.133 0.000 0.748 27 K HN 0.354 nan 8.250 nan 0.000 0.465 28 D N -0.034 120.362 120.400 -0.007 0.000 2.402 28 D HA 0.086 4.725 4.640 -0.001 0.000 0.216 28 D C -0.452 175.844 176.300 -0.007 0.000 1.128 28 D CA 0.026 54.019 54.000 -0.012 0.000 0.833 28 D CB 0.474 41.263 40.800 -0.018 0.000 0.971 28 D HN 0.077 nan 8.370 nan 0.000 0.503 29 R N -0.589 119.919 120.500 0.013 0.000 3.651 29 R HA -0.126 4.213 4.340 -0.001 0.000 0.292 29 R C -0.595 175.695 176.300 -0.018 0.000 1.161 29 R CA 0.165 56.272 56.100 0.013 0.000 0.787 29 R CB -2.295 28.005 30.300 0.000 0.000 1.249 29 R HN 0.028 nan 8.270 nan 0.000 0.476 30 V N 2.014 121.903 119.914 -0.042 0.000 2.394 30 V HA 0.454 4.574 4.120 -0.001 0.000 0.282 30 V C 0.656 176.730 176.094 -0.033 0.000 1.031 30 V CA -0.395 61.808 62.300 -0.162 0.000 0.881 30 V CB 1.793 33.428 31.823 -0.313 0.000 0.982 30 V HN 0.150 nan 8.190 nan 0.000 0.451 31 I N 4.916 125.444 120.570 -0.070 0.000 2.406 31 I HA 0.435 4.605 4.170 -0.001 0.000 0.290 31 I C -0.757 175.368 176.117 0.014 0.000 0.999 31 I CA -0.328 60.998 61.300 0.042 0.000 1.124 31 I CB 1.712 39.735 38.000 0.038 0.000 1.289 31 I HN 0.419 nan 8.210 nan 0.000 0.441 32 F N 6.262 126.184 119.950 -0.046 0.000 2.411 32 F HA 0.372 4.898 4.527 -0.001 0.000 0.350 32 F C -0.047 175.720 175.800 -0.055 0.000 1.114 32 F CA -0.532 57.456 58.000 -0.020 0.000 1.135 32 F CB 1.338 40.305 39.000 -0.056 0.000 1.120 32 F HN 0.290 nan 8.300 nan 0.000 0.495 33 L N 7.184 128.470 121.223 0.105 0.000 2.324 33 L HA 0.660 5.000 4.340 -0.001 0.000 0.274 33 L C -0.886 176.040 176.870 0.094 0.000 1.012 33 L CA -0.415 54.468 54.840 0.071 0.000 0.859 33 L CB 0.660 42.746 42.059 0.044 0.000 1.224 33 L HN 0.416 nan 8.230 nan 0.000 0.429 34 V N 2.116 122.086 119.914 0.094 0.000 3.130 34 V HA 1.071 5.190 4.120 -0.001 0.000 0.310 34 V C 0.434 176.575 176.094 0.078 0.000 1.158 34 V CA -0.002 62.366 62.300 0.112 0.000 1.029 34 V CB 0.992 32.922 31.823 0.179 0.000 1.057 34 V HN 1.113 nan 8.190 nan 0.000 0.436 35 G N 1.105 109.953 108.800 0.080 0.000 2.645 35 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.246 35 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.246 35 G C -0.386 174.548 174.900 0.056 0.000 1.322 35 G CA 0.179 45.318 45.100 0.065 0.000 0.898 35 G HN 1.194 nan 8.290 nan 0.000 0.573 36 Q N -0.321 119.510 119.800 0.051 0.000 2.313 36 Q HA 0.350 4.690 4.340 -0.001 0.000 0.266 36 Q C 0.621 176.649 176.000 0.048 0.000 0.989 36 Q CA -0.162 55.670 55.803 0.048 0.000 0.890 36 Q CB 1.326 30.091 28.738 0.045 0.000 1.200 36 Q HN 0.588 nan 8.270 nan 0.000 0.396 37 V N 4.550 124.490 119.914 0.043 0.000 2.421 37 V HA -0.020 4.100 4.120 -0.001 0.000 0.271 37 V C 0.261 176.382 176.094 0.045 0.000 1.031 37 V CA 0.236 62.561 62.300 0.041 0.000 1.032 37 V CB -0.164 31.678 31.823 0.032 0.000 1.009 37 V HN 0.743 nan 8.190 nan 0.000 0.477 38 E N 2.342 122.573 120.200 0.052 0.000 2.459 38 E HA 0.445 4.794 4.350 -0.001 0.000 0.275 38 E C 0.045 176.683 176.600 0.063 0.000 0.987 38 E CA -0.829 55.605 56.400 0.056 0.000 0.828 38 E CB 0.536 30.271 29.700 0.058 0.000 1.428 38 E HN 0.103 nan 8.360 nan 0.000 0.457 39 D N -0.524 119.916 120.400 0.067 0.000 2.123 39 D HA -0.115 4.525 4.640 -0.001 0.000 0.196 39 D C 0.453 176.794 176.300 0.067 0.000 0.992 39 D CA 1.641 55.677 54.000 0.060 0.000 0.833 39 D CB -0.461 40.373 40.800 0.057 0.000 0.954 39 D HN 0.573 nan 8.370 nan 0.000 0.455 43 N N 0.856 119.526 118.700 -0.050 0.000 2.188 43 N HA -0.020 4.720 4.740 -0.001 0.000 0.184 43 N C 1.697 177.161 175.510 -0.077 0.000 1.018 43 N CA 1.438 54.451 53.050 -0.062 0.000 0.858 43 N CB -0.340 38.098 38.487 -0.081 0.000 0.989 43 N HN 0.551 nan 8.380 nan 0.000 0.426 44 L N 0.773 121.921 121.223 -0.126 0.000 2.083 44 L HA -0.119 4.220 4.340 -0.001 0.000 0.209 44 L C 2.354 179.197 176.870 -0.045 0.000 1.083 44 L CA 1.043 55.819 54.840 -0.106 0.000 0.752 44 L CB -0.391 41.585 42.059 -0.139 0.000 0.899 44 L HN 0.129 nan 8.230 nan 0.000 0.433 45 A N -0.022 122.781 122.820 -0.028 0.000 1.929 45 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 45 A C 2.150 179.747 177.584 0.022 0.000 1.176 45 A CA 1.193 53.232 52.037 0.003 0.000 0.628 45 A CB -0.491 18.514 19.000 0.009 0.000 0.816 45 A HN 0.345 nan 8.150 nan 0.000 0.444 46 I N -0.295 120.286 120.570 0.017 0.000 2.252 46 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 46 I C 2.924 179.072 176.117 0.052 0.000 1.102 46 I CA 0.993 62.314 61.300 0.035 0.000 1.385 46 I CB -0.237 37.778 38.000 0.024 0.000 1.064 46 I HN 0.347 nan 8.210 nan 0.000 0.414 47 A N -0.132 122.709 122.820 0.035 0.000 1.930 47 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 47 A C 1.569 179.213 177.584 0.099 0.000 1.175 47 A CA 0.883 52.952 52.037 0.053 0.000 0.627 47 A CB -0.472 18.535 19.000 0.012 0.000 0.815 47 A HN 0.403 nan 8.150 nan 0.000 0.443 51 F N 1.985 121.950 119.950 0.024 0.000 2.134 51 F HA -0.089 4.438 4.527 -0.001 0.000 0.299 51 F C 1.988 177.798 175.800 0.017 0.000 1.097 51 F CA 1.938 59.951 58.000 0.022 0.000 1.264 51 F CB -0.027 38.988 39.000 0.026 0.000 1.001 51 F HN -0.084 nan 8.300 nan 0.000 0.479 52 L N 0.127 121.285 121.223 -0.108 0.000 2.093 52 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 52 L C 2.549 179.297 176.870 -0.203 0.000 1.085 52 L CA 1.817 56.529 54.840 -0.213 0.000 0.755 52 L CB -0.853 41.190 42.059 -0.026 0.000 0.904 52 L HN 0.287 nan 8.230 nan 0.000 0.435 53 E N 0.305 120.432 120.200 -0.122 0.000 2.077 53 E HA -0.236 4.114 4.350 -0.001 0.000 0.193 53 E C 2.286 178.803 176.600 -0.137 0.000 0.989 53 E CA 1.621 57.954 56.400 -0.111 0.000 0.800 53 E CB 0.108 29.759 29.700 -0.081 0.000 0.746 53 E HN 0.507 nan 8.360 nan 0.000 0.452 54 S N 0.430 116.036 115.700 -0.157 0.000 2.368 54 S HA -0.150 4.320 4.470 -0.001 0.000 0.224 54 S C 1.803 176.276 174.600 -0.212 0.000 1.029 54 S CA 0.944 59.053 58.200 -0.152 0.000 0.988 54 S CB -0.214 62.929 63.200 -0.095 0.000 0.838 54 S HN 0.220 nan 8.310 nan 0.000 0.462 55 E N 1.900 121.878 120.200 -0.369 0.000 2.051 55 E HA 0.061 4.411 4.350 -0.001 0.000 0.192 55 E C 0.483 176.973 176.600 -0.184 0.000 0.991 55 E CA 0.749 56.956 56.400 -0.321 0.000 0.799 55 E CB -0.241 29.171 29.700 -0.479 0.000 0.748 55 E HN 0.543 nan 8.360 nan 0.000 0.449 56 N N -0.778 117.821 118.700 -0.168 0.000 2.519 56 N HA 0.099 4.839 4.740 -0.001 0.000 0.291 56 N C -2.497 172.955 175.510 -0.097 0.000 1.107 56 N CA -1.295 51.690 53.050 -0.108 0.000 0.904 56 N CB 2.061 40.496 38.487 -0.086 0.000 1.500 56 N HN -0.263 nan 8.380 nan 0.000 0.510 57 P HA 0.076 nan 4.420 nan 0.000 0.233 57 P C 0.351 177.610 177.300 -0.068 0.000 1.167 57 P CA 0.785 63.836 63.100 -0.082 0.000 0.770 57 P CB 0.750 32.403 31.700 -0.078 0.000 0.837 58 N N -0.613 118.053 118.700 -0.056 0.000 2.460 58 N HA 0.059 4.799 4.740 -0.001 0.000 0.193 58 N C 0.494 175.984 175.510 -0.033 0.000 1.080 58 N CA 0.128 53.153 53.050 -0.042 0.000 0.869 58 N CB 0.479 38.945 38.487 -0.036 0.000 1.201 58 N HN 0.176 nan 8.380 nan 0.000 0.457 59 K N 1.892 122.271 120.400 -0.035 0.000 2.382 59 K HA 0.056 4.376 4.320 -0.001 0.000 0.275 59 K C -0.548 176.042 176.600 -0.018 0.000 1.009 59 K CA -0.209 56.063 56.287 -0.025 0.000 0.970 59 K CB 0.534 33.017 32.500 -0.028 0.000 0.934 59 K HN 0.006 nan 8.250 nan 0.000 0.479 60 D N 1.709 122.107 120.400 -0.003 0.000 2.478 60 D HA 0.001 4.641 4.640 -0.001 0.000 0.234 60 D C 0.029 176.334 176.300 0.009 0.000 1.154 60 D CA 0.412 54.418 54.000 0.010 0.000 0.874 60 D CB 0.428 41.246 40.800 0.031 0.000 1.198 60 D HN 0.255 nan 8.370 nan 0.000 0.455 61 I N 2.207 122.785 120.570 0.014 0.000 2.392 61 I HA 0.158 4.327 4.170 -0.001 0.000 0.295 61 I C 0.171 176.312 176.117 0.041 0.000 0.985 61 I CA -0.650 60.661 61.300 0.018 0.000 1.221 61 I CB 0.901 38.909 38.000 0.013 0.000 1.366 61 I HN 0.066 nan 8.210 nan 0.000 0.467 62 N N 6.883 125.604 118.700 0.035 0.000 2.446 62 N HA 0.317 5.057 4.740 -0.001 0.000 0.265 62 N C -1.191 174.348 175.510 0.048 0.000 0.975 62 N CA -0.558 52.541 53.050 0.082 0.000 0.928 62 N CB 2.464 41.007 38.487 0.092 0.000 1.160 62 N HN 0.287 nan 8.380 nan 0.000 0.495 63 L N 4.329 125.630 121.223 0.131 0.000 2.277 63 L HA 0.389 4.728 4.340 -0.001 0.000 0.284 63 L C -1.364 175.634 176.870 0.212 0.000 1.028 63 L CA -0.628 54.269 54.840 0.096 0.000 0.835 63 L CB -0.062 42.031 42.059 0.057 0.000 1.215 63 L HN 0.304 nan 8.230 nan 0.000 0.425 64 Y N 5.855 126.015 120.300 -0.235 0.000 2.336 64 Y HA 0.460 5.010 4.550 -0.001 0.000 0.335 64 Y C 0.265 176.027 175.900 -0.230 0.000 1.046 64 Y CA -1.030 56.871 58.100 -0.331 0.000 1.198 64 Y CB 0.750 38.753 38.460 -0.762 0.000 1.182 64 Y HN 0.421 nan 8.280 nan 0.000 0.502 65 I N 3.907 124.474 120.570 -0.005 0.000 2.406 65 I HA 0.290 4.459 4.170 -0.001 0.000 0.290 65 I C -0.238 175.898 176.117 0.031 0.000 0.999 65 I CA -0.654 60.656 61.300 0.017 0.000 1.124 65 I CB 1.624 39.627 38.000 0.005 0.000 1.289 65 I HN 0.473 nan 8.210 nan 0.000 0.441 66 N N 3.927 122.669 118.700 0.070 0.000 2.722 66 N HA 0.176 4.916 4.740 -0.001 0.000 0.242 66 N C -1.631 173.927 175.510 0.080 0.000 1.398 66 N CA -0.097 53.003 53.050 0.083 0.000 0.755 66 N CB 1.285 39.850 38.487 0.131 0.000 1.268 66 N HN 0.492 nan 8.380 nan 0.000 0.522 67 S N 2.541 118.275 115.700 0.056 0.000 2.707 67 S HA 0.543 5.013 4.470 -0.001 0.000 0.303 67 S C -2.159 172.467 174.600 0.044 0.000 1.132 67 S CA -1.285 56.945 58.200 0.050 0.000 1.046 67 S CB 1.328 64.551 63.200 0.038 0.000 1.004 67 S HN 0.324 nan 8.310 nan 0.000 0.483 68 P HA 0.307 nan 4.420 nan 0.000 0.251 68 P C 0.633 177.968 177.300 0.059 0.000 1.223 68 P CA 0.319 63.456 63.100 0.062 0.000 0.796 68 P CB 0.310 32.051 31.700 0.069 0.000 1.068 69 G N -1.923 106.907 108.800 0.050 0.000 2.494 69 G HA2 0.545 4.504 3.960 -0.001 0.000 0.308 69 G HA3 0.545 4.504 3.960 -0.001 0.000 0.308 69 G C -0.858 174.070 174.900 0.048 0.000 1.263 69 G CA -0.043 45.090 45.100 0.056 0.000 0.840 69 G HN 0.299 nan 8.290 nan 0.000 0.479 70 G N -1.973 106.864 108.800 0.060 0.000 2.423 70 G HA2 0.523 4.483 3.960 -0.001 0.000 0.684 70 G HA3 0.523 4.483 3.960 -0.001 0.000 0.684 70 G C -0.158 174.777 174.900 0.059 0.000 1.309 70 G CA 0.366 45.498 45.100 0.053 0.000 0.950 70 G HN 2.202 nan 8.290 nan 0.000 0.587 71 A N -0.522 122.329 122.820 0.052 0.000 2.327 71 A HA 0.725 5.044 4.320 -0.001 0.000 0.283 71 A C 1.526 179.134 177.584 0.040 0.000 1.127 71 A CA 0.420 52.489 52.037 0.054 0.000 0.810 71 A CB 1.374 20.403 19.000 0.048 0.000 1.066 71 A HN 1.771 nan 8.150 nan 0.000 0.492 72 V N 2.270 122.208 119.914 0.040 0.000 2.407 72 V HA -0.223 3.897 4.120 -0.001 0.000 0.248 72 V C 2.846 178.950 176.094 0.016 0.000 1.055 72 V CA 2.782 65.091 62.300 0.016 0.000 1.049 72 V CB -1.176 30.654 31.823 0.011 0.000 0.662 72 V HN 1.118 nan 8.190 nan 0.000 0.455 73 T N -2.454 112.116 114.554 0.025 0.000 2.759 73 T HA -0.218 4.132 4.350 -0.001 0.000 0.269 73 T C 1.954 176.672 174.700 0.029 0.000 1.042 73 T CA 1.867 63.982 62.100 0.025 0.000 1.140 73 T CB -0.545 68.342 68.868 0.032 0.000 0.864 73 T HN 0.420 nan 8.240 nan 0.000 0.455 74 S N 1.914 117.634 115.700 0.033 0.000 2.383 74 S HA 0.322 4.791 4.470 -0.001 0.000 0.227 74 S C 1.590 176.213 174.600 0.037 0.000 1.026 74 S CA 0.508 58.729 58.200 0.035 0.000 0.981 74 S CB -0.650 62.573 63.200 0.038 0.000 0.818 74 S HN 0.916 nan 8.310 nan 0.000 0.472 78 I N -0.374 120.240 120.570 0.074 0.000 2.202 78 I HA -0.185 3.984 4.170 -0.001 0.000 0.242 78 I C 2.370 178.534 176.117 0.079 0.000 1.091 78 I CA 2.123 63.462 61.300 0.065 0.000 1.368 78 I CB -0.483 37.553 38.000 0.059 0.000 1.058 78 I HN 0.576 nan 8.210 nan 0.000 0.410 79 Y N 2.280 122.583 120.300 0.006 0.000 2.081 79 Y HA -0.360 4.189 4.550 -0.001 0.000 0.280 79 Y C 2.200 178.119 175.900 0.032 0.000 1.163 79 Y CA 2.052 60.155 58.100 0.006 0.000 1.135 79 Y CB -0.373 38.087 38.460 -0.001 0.000 0.970 79 Y HN 0.166 nan 8.280 nan 0.000 0.498 80 D N -0.146 120.332 120.400 0.130 0.000 2.123 80 D HA -0.118 4.522 4.640 -0.001 0.000 0.196 80 D C 1.097 177.390 176.300 -0.012 0.000 0.992 80 D CA 1.528 55.551 54.000 0.039 0.000 0.833 80 D CB -0.680 40.171 40.800 0.085 0.000 0.954 80 D HN 0.316 nan 8.370 nan 0.000 0.455 84 F N 3.961 123.864 119.950 -0.078 0.000 2.102 84 F HA -0.039 4.487 4.527 -0.001 0.000 0.298 84 F C 1.252 177.031 175.800 -0.035 0.000 1.105 84 F CA 1.220 59.195 58.000 -0.041 0.000 1.239 84 F CB 0.047 39.029 39.000 -0.029 0.000 0.991 84 F HN -0.099 nan 8.300 nan 0.000 0.474 85 V N -0.112 119.763 119.914 -0.066 0.000 2.963 85 V HA 0.057 4.176 4.120 -0.001 0.000 0.306 85 V C 1.446 177.439 176.094 -0.169 0.000 1.077 85 V CA -0.533 61.655 62.300 -0.186 0.000 1.124 85 V CB 0.912 32.702 31.823 -0.055 0.000 0.987 85 V HN 0.383 nan 8.190 nan 0.000 0.487 86 K N 2.179 122.470 120.400 -0.181 0.000 2.057 86 K HA 0.095 4.415 4.320 -0.001 0.000 0.206 86 K C -1.319 175.232 176.600 -0.081 0.000 1.050 86 K CA 0.424 56.632 56.287 -0.132 0.000 0.935 86 K CB -1.007 31.415 32.500 -0.130 0.000 0.715 86 K HN 0.722 nan 8.250 nan 0.000 0.439 87 P HA -0.007 nan 4.420 nan 0.000 0.265 87 P C -1.113 176.170 177.300 -0.029 0.000 1.193 87 P CA 0.088 63.162 63.100 -0.043 0.000 0.765 87 P CB 0.419 32.096 31.700 -0.039 0.000 0.823 88 D N 1.245 121.636 120.400 -0.015 0.000 2.488 88 D HA 0.030 4.670 4.640 -0.001 0.000 0.238 88 D C -0.188 176.116 176.300 0.006 0.000 1.138 88 D CA 0.469 54.468 54.000 -0.002 0.000 0.873 88 D CB 0.263 41.070 40.800 0.013 0.000 1.183 88 D HN -0.043 nan 8.370 nan 0.000 0.458 89 V N 4.232 124.149 119.914 0.004 0.000 2.318 89 V HA 0.190 4.309 4.120 -0.001 0.000 0.271 89 V C 0.703 176.816 176.094 0.032 0.000 1.030 89 V CA -0.699 61.609 62.300 0.013 0.000 0.844 89 V CB 0.793 32.612 31.823 -0.007 0.000 1.015 89 V HN 0.357 nan 8.190 nan 0.000 0.460 90 R N 3.613 124.152 120.500 0.066 0.000 2.389 90 R HA 0.399 4.738 4.340 -0.001 0.000 0.295 90 R C 0.049 176.417 176.300 0.112 0.000 1.075 90 R CA -0.066 56.099 56.100 0.108 0.000 1.005 90 R CB 0.778 31.178 30.300 0.166 0.000 0.987 90 R HN 0.800 nan 8.270 nan 0.000 0.452 91 T N 2.790 117.393 114.554 0.082 0.000 2.792 91 T HA 0.471 4.821 4.350 -0.001 0.000 0.280 91 T C -0.742 173.989 174.700 0.051 0.000 0.990 91 T CA -0.965 61.168 62.100 0.055 0.000 0.960 91 T CB 1.493 70.358 68.868 -0.006 0.000 0.939 91 T HN 0.380 nan 8.240 nan 0.000 0.439 92 L N 3.244 124.473 121.223 0.009 0.000 2.381 92 L HA 0.657 4.997 4.340 -0.001 0.000 0.274 92 L C -0.588 176.196 176.870 -0.144 0.000 0.988 92 L CA -0.832 53.949 54.840 -0.097 0.000 0.824 92 L CB 1.553 43.437 42.059 -0.292 0.000 1.263 92 L HN 1.064 nan 8.230 nan 0.000 0.410 93 C N 6.702 125.940 119.300 -0.104 0.000 2.256 93 C HA 0.353 4.813 4.460 -0.001 0.000 0.333 93 C C 1.930 176.872 174.990 -0.080 0.000 1.183 93 C CA -0.669 58.303 59.018 -0.076 0.000 1.692 93 C CB -1.396 26.315 27.740 -0.048 0.000 2.274 93 C HN 0.900 nan 8.230 nan 0.000 0.509 94 I N 3.824 124.345 120.570 -0.081 0.000 2.353 94 I HA 0.223 4.393 4.170 -0.001 0.000 0.248 94 I C 1.372 177.503 176.117 0.023 0.000 1.119 94 I CA 2.110 63.388 61.300 -0.037 0.000 1.417 94 I CB -0.471 37.520 38.000 -0.015 0.000 1.078 94 I HN 0.665 nan 8.210 nan 0.000 0.421 95 G N 0.085 108.906 108.800 0.036 0.000 2.522 95 G HA2 0.298 4.257 3.960 -0.001 0.000 0.177 95 G HA3 0.298 4.257 3.960 -0.001 0.000 0.177 95 G C 0.011 174.941 174.900 0.049 0.000 1.298 95 G CA -0.162 44.970 45.100 0.053 0.000 0.670 95 G HN 0.354 nan 8.290 nan 0.000 0.664 96 Q N -0.185 119.646 119.800 0.052 0.000 2.345 96 Q HA 0.712 5.051 4.340 -0.001 0.000 0.268 96 Q C -1.156 174.864 176.000 0.033 0.000 1.054 96 Q CA -0.659 55.175 55.803 0.052 0.000 0.835 96 Q CB 2.603 31.381 28.738 0.065 0.000 1.339 96 Q HN 0.450 nan 8.270 nan 0.000 0.447 97 A N 1.299 124.131 122.820 0.020 0.000 3.007 97 A HA 0.688 5.007 4.320 -0.001 0.000 0.314 97 A C -0.531 177.029 177.584 -0.040 0.000 1.153 97 A CA -0.362 51.669 52.037 -0.009 0.000 0.780 97 A CB 0.293 19.280 19.000 -0.023 0.000 1.258 97 A HN 0.743 nan 8.150 nan 0.000 0.460 98 A N 0.704 123.500 122.820 -0.039 0.000 2.262 98 A HA 0.582 4.902 4.320 -0.001 0.000 0.273 98 A C 1.838 179.315 177.584 -0.178 0.000 1.202 98 A CA 0.628 52.603 52.037 -0.104 0.000 0.811 98 A CB -0.273 18.699 19.000 -0.047 0.000 1.159 98 A HN 1.244 nan 8.150 nan 0.000 0.505 99 S N -0.935 114.555 115.700 -0.350 0.000 2.389 99 S HA -0.253 4.216 4.470 -0.001 0.000 0.229 99 S C 2.156 176.626 174.600 -0.218 0.000 1.048 99 S CA 2.549 60.487 58.200 -0.437 0.000 1.117 99 S CB -0.808 61.821 63.200 -0.952 0.000 1.020 99 S HN 1.251 nan 8.310 nan 0.000 0.430 100 A N 0.688 123.423 122.820 -0.141 0.000 1.908 100 A HA 0.011 4.330 4.320 -0.001 0.000 0.218 100 A C 2.371 179.927 177.584 -0.046 0.000 1.181 100 A CA 2.134 54.133 52.037 -0.063 0.000 0.627 100 A CB -1.653 17.336 19.000 -0.018 0.000 0.818 100 A HN 0.669 nan 8.150 nan 0.000 0.445 101 G N -0.704 108.069 108.800 -0.045 0.000 2.418 101 G HA2 0.008 3.968 3.960 -0.001 0.000 0.217 101 G HA3 0.008 3.968 3.960 -0.001 0.000 0.217 101 G C 1.755 176.630 174.900 -0.042 0.000 1.158 101 G CA 1.468 46.551 45.100 -0.027 0.000 0.771 101 G HN 0.846 nan 8.290 nan 0.000 0.545 102 A N 0.499 123.275 122.820 -0.073 0.000 1.933 102 A HA 0.027 4.346 4.320 -0.001 0.000 0.218 102 A C 2.352 179.897 177.584 -0.065 0.000 1.175 102 A CA 1.734 53.725 52.037 -0.077 0.000 0.628 102 A CB -0.450 18.483 19.000 -0.112 0.000 0.814 102 A HN 0.490 nan 8.150 nan 0.000 0.444 103 L N -0.037 121.144 121.223 -0.071 0.000 2.012 103 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 103 L C 2.286 179.148 176.870 -0.013 0.000 1.073 103 L CA 1.922 56.723 54.840 -0.066 0.000 0.748 103 L CB -0.552 41.458 42.059 -0.082 0.000 0.891 103 L HN 0.424 nan 8.230 nan 0.000 0.431 104 L N -1.391 119.840 121.223 0.014 0.000 2.017 104 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 104 L C 2.540 179.406 176.870 -0.007 0.000 1.073 104 L CA 1.166 56.030 54.840 0.041 0.000 0.745 104 L CB -0.940 41.139 42.059 0.033 0.000 0.894 104 L HN 0.371 nan 8.230 nan 0.000 0.432 105 L N 0.740 121.947 121.223 -0.026 0.000 1.990 105 L HA -0.222 4.118 4.340 -0.001 0.000 0.213 105 L C 2.581 179.411 176.870 -0.067 0.000 1.072 105 L CA 2.264 57.078 54.840 -0.044 0.000 0.755 105 L CB -0.788 41.243 42.059 -0.046 0.000 0.889 105 L HN 0.170 nan 8.230 nan 0.000 0.432 106 A N -0.973 121.805 122.820 -0.070 0.000 2.067 106 A HA 0.073 4.392 4.320 -0.001 0.000 0.219 106 A C 2.057 179.504 177.584 -0.229 0.000 1.158 106 A CA 1.092 53.081 52.037 -0.080 0.000 0.661 106 A CB -1.241 17.743 19.000 -0.026 0.000 0.801 106 A HN 0.561 nan 8.150 nan 0.000 0.452 107 G N -0.291 108.340 108.800 -0.282 0.000 3.233 107 G HA2 0.405 4.365 3.960 -0.001 0.000 0.227 107 G HA3 0.405 4.365 3.960 -0.001 0.000 0.227 107 G C 0.722 175.466 174.900 -0.259 0.000 1.175 107 G CA 0.415 45.191 45.100 -0.540 0.000 0.781 107 G HN 0.669 nan 8.290 nan 0.000 0.542 108 G N -0.186 108.531 108.800 -0.138 0.000 2.684 108 G HA2 0.478 4.438 3.960 -0.001 0.000 0.255 108 G HA3 0.478 4.438 3.960 -0.001 0.000 0.255 108 G C 0.456 175.349 174.900 -0.012 0.000 1.219 108 G CA 0.146 45.209 45.100 -0.063 0.000 0.901 108 G HN 0.540 nan 8.290 nan 0.000 0.548 109 A N 0.073 122.896 122.820 0.004 0.000 2.477 109 A HA 0.356 4.676 4.320 -0.001 0.000 0.246 109 A C 0.734 178.334 177.584 0.027 0.000 1.078 109 A CA -0.201 51.853 52.037 0.029 0.000 0.770 109 A CB 0.085 19.099 19.000 0.023 0.000 1.011 109 A HN 0.626 nan 8.150 nan 0.000 0.494 110 K N 1.158 121.586 120.400 0.046 0.000 2.511 110 K HA 0.185 4.504 4.320 -0.001 0.000 0.277 110 K C 1.246 177.853 176.600 0.012 0.000 1.025 110 K CA 1.256 57.562 56.287 0.032 0.000 1.112 110 K CB -0.074 32.445 32.500 0.032 0.000 0.859 110 K HN 1.484 nan 8.250 nan 0.000 0.485 111 G N 2.943 111.733 108.800 -0.016 0.000 2.176 111 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.253 111 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.253 111 G C 0.269 175.154 174.900 -0.024 0.000 0.979 111 G CA 0.311 45.404 45.100 -0.011 0.000 0.641 111 G HN 0.615 nan 8.290 nan 0.000 0.530 112 K N 0.039 120.394 120.400 -0.075 0.000 2.896 112 K HA 0.299 4.618 4.320 -0.001 0.000 0.210 112 K C 0.452 176.873 176.600 -0.298 0.000 1.116 112 K CA -0.355 55.907 56.287 -0.042 0.000 1.050 112 K CB 0.706 33.261 32.500 0.090 0.000 0.812 112 K HN 0.284 nan 8.250 nan 0.000 0.462 113 R N 0.989 121.117 120.500 -0.620 0.000 2.445 113 R HA 0.418 4.758 4.340 -0.001 0.000 0.308 113 R C -0.479 175.317 176.300 -0.840 0.000 0.961 113 R CA -0.612 55.189 56.100 -0.499 0.000 0.862 113 R CB 1.228 31.383 30.300 -0.242 0.000 1.144 113 R HN 0.155 nan 8.270 nan 0.000 0.447 114 H N 0.298 119.256 119.070 -0.185 0.000 3.008 114 H HA 0.508 5.063 4.556 -0.001 0.000 0.354 114 H C -0.547 174.616 175.328 -0.275 0.000 1.252 114 H CA -0.926 54.910 56.048 -0.354 0.000 1.117 114 H CB 2.007 31.361 29.762 -0.680 0.000 1.857 114 H HN 0.803 nan 8.280 nan 0.000 0.547 115 C N 0.227 119.427 119.300 -0.167 0.000 3.318 115 C HA 0.784 5.244 4.460 -0.001 0.000 0.329 115 C C -0.491 174.430 174.990 -0.115 0.000 1.449 115 C CA -0.911 58.035 59.018 -0.119 0.000 1.397 115 C CB 0.577 28.267 27.740 -0.083 0.000 1.810 115 C HN 0.667 nan 8.230 nan 0.000 0.449 116 L N 0.705 121.896 121.223 -0.053 0.000 2.400 116 L HA 0.449 4.789 4.340 -0.001 0.000 0.264 116 L C -1.517 175.327 176.870 -0.043 0.000 1.061 116 L CA -1.837 52.995 54.840 -0.013 0.000 0.799 116 L CB 1.272 43.346 42.059 0.026 0.000 1.240 116 L HN 0.431 nan 8.230 nan 0.000 0.461 117 P HA -0.116 nan 4.420 nan 0.000 0.218 117 P C 0.400 177.471 177.300 -0.381 0.000 1.149 117 P CA 1.483 64.440 63.100 -0.239 0.000 0.817 117 P CB 0.124 31.636 31.700 -0.314 0.000 0.785 118 H N -2.481 116.589 119.070 0.000 0.000 2.528 118 H HA 0.296 4.852 4.556 -0.001 0.000 0.282 118 H C 0.292 175.619 175.328 -0.002 0.000 1.097 118 H CA -0.260 55.786 56.048 -0.003 0.000 1.121 118 H CB -0.175 29.587 29.762 -0.000 0.000 1.590 118 H HN -0.055 nan 8.280 nan 0.000 0.553 119 S N 0.530 116.262 115.700 0.053 0.000 2.573 119 S HA 0.114 4.584 4.470 -0.001 0.000 0.277 119 S C 0.516 175.138 174.600 0.036 0.000 1.346 119 S CA -0.210 58.012 58.200 0.037 0.000 1.034 119 S CB 0.937 64.137 63.200 0.001 0.000 0.879 119 S HN 0.407 nan 8.310 nan 0.000 0.528 120 S N 2.106 117.837 115.700 0.050 0.000 2.596 120 S HA 0.602 5.072 4.470 -0.001 0.000 0.318 120 S C -0.486 174.160 174.600 0.078 0.000 1.097 120 S CA -0.669 57.578 58.200 0.079 0.000 1.080 120 S CB 0.263 63.526 63.200 0.106 0.000 0.991 120 S HN 0.418 nan 8.310 nan 0.000 0.471 124 H N 2.396 121.411 119.070 -0.092 0.000 3.017 124 H HA 0.524 5.080 4.556 -0.001 0.000 0.346 124 H C -1.267 174.026 175.328 -0.057 0.000 1.286 124 H CA -0.709 55.294 56.048 -0.075 0.000 1.120 124 H CB 0.687 30.400 29.762 -0.081 0.000 1.860 124 H HN 0.830 nan 8.280 nan 0.000 0.542 125 Q N 0.883 120.807 119.800 0.208 0.000 2.524 125 Q HA 0.402 4.741 4.340 -0.001 0.000 0.246 125 Q C 0.002 176.113 176.000 0.184 0.000 1.063 125 Q CA -0.546 55.332 55.803 0.125 0.000 0.945 125 Q CB 0.833 29.594 28.738 0.039 0.000 1.292 125 Q HN 0.659 nan 8.270 nan 0.000 0.518 126 V N -0.190 119.781 119.914 0.095 0.000 2.963 126 V HA 0.290 4.410 4.120 -0.001 0.000 0.306 126 V C -0.102 176.012 176.094 0.033 0.000 1.077 126 V CA -0.429 61.919 62.300 0.081 0.000 1.124 126 V CB -0.094 31.754 31.823 0.043 0.000 0.987 126 V HN 0.680 nan 8.190 nan 0.000 0.487 127 L N 3.548 124.788 121.223 0.029 0.000 2.322 127 L HA 1.010 5.349 4.340 -0.001 0.000 0.269 127 L C 0.602 177.485 176.870 0.022 0.000 1.012 127 L CA 0.131 54.969 54.840 -0.004 0.000 0.815 127 L CB 1.885 43.927 42.059 -0.029 0.000 1.295 127 L HN 1.110 nan 8.230 nan 0.000 0.438 128 G N -0.457 108.356 108.800 0.021 0.000 2.494 128 G HA2 0.687 4.647 3.960 -0.001 0.000 0.308 128 G HA3 0.687 4.647 3.960 -0.001 0.000 0.308 128 G C -1.278 173.648 174.900 0.043 0.000 1.263 128 G CA -0.017 45.108 45.100 0.042 0.000 0.840 128 G HN 0.971 nan 8.290 nan 0.000 0.479 129 G N -2.061 106.782 108.800 0.071 0.000 2.358 129 G HA2 0.617 4.576 3.960 -0.001 0.000 0.301 129 G HA3 0.617 4.576 3.960 -0.001 0.000 0.301 129 G C -2.199 172.775 174.900 0.124 0.000 1.539 129 G CA 0.064 45.209 45.100 0.075 0.000 0.893 129 G HN 1.802 nan 8.290 nan 0.000 0.636 130 Y N -0.150 120.119 120.300 -0.053 0.000 2.609 130 Y HA 0.779 5.329 4.550 -0.000 0.000 0.336 130 Y C -1.103 174.741 175.900 -0.093 0.000 1.129 130 Y CA -0.785 57.243 58.100 -0.119 0.000 1.040 130 Y CB 2.321 40.658 38.460 -0.205 0.000 1.310 130 Y HN 0.770 nan 8.280 nan 0.000 0.460 131 Q N 2.751 122.007 119.800 -0.907 0.000 2.305 131 Q HA 0.670 5.010 4.340 -0.001 0.000 0.271 131 Q C -0.891 174.710 176.000 -0.665 0.000 1.046 131 Q CA -0.130 55.366 55.803 -0.511 0.000 0.798 131 Q CB 2.214 30.753 28.738 -0.331 0.000 1.286 131 Q HN 1.160 nan 8.270 nan 0.000 0.435 132 G N 1.910 110.623 108.800 -0.146 0.000 2.398 132 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.251 132 G HA3 -0.003 3.956 3.960 -0.001 0.000 0.251 132 G C -1.468 173.509 174.900 0.129 0.000 1.277 132 G CA -0.900 44.209 45.100 0.017 0.000 0.927 132 G HN 0.534 nan 8.290 nan 0.000 0.477 133 Q N 0.105 119.993 119.800 0.148 0.000 2.421 133 Q HA 0.392 4.732 4.340 -0.001 0.000 0.255 133 Q C 1.696 177.762 176.000 0.111 0.000 1.013 133 Q CA 0.184 56.048 55.803 0.102 0.000 0.895 133 Q CB 1.179 29.964 28.738 0.079 0.000 1.271 133 Q HN 0.879 nan 8.270 nan 0.000 0.460 134 G N 1.407 110.248 108.800 0.069 0.000 2.513 134 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.219 134 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.219 134 G C 1.220 176.144 174.900 0.039 0.000 1.160 134 G CA 1.507 46.639 45.100 0.053 0.000 0.767 134 G HN 0.618 nan 8.290 nan 0.000 0.571 135 T N 1.098 115.672 114.554 0.034 0.000 2.684 135 T HA -0.115 4.234 4.350 -0.001 0.000 0.267 135 T C 2.012 176.714 174.700 0.004 0.000 1.036 135 T CA 1.589 63.699 62.100 0.016 0.000 1.148 135 T CB -0.313 68.566 68.868 0.018 0.000 0.863 135 T HN 0.263 nan 8.240 nan 0.000 0.436 136 D N 0.839 121.252 120.400 0.022 0.000 2.144 136 D HA 0.023 4.662 4.640 -0.001 0.000 0.200 136 D C 2.126 178.312 176.300 -0.190 0.000 0.978 136 D CA 0.625 54.600 54.000 -0.042 0.000 0.833 136 D CB -0.354 40.474 40.800 0.047 0.000 0.961 136 D HN 0.370 nan 8.370 nan 0.000 0.470 137 I N 1.133 121.671 120.570 -0.053 0.000 2.163 137 I HA -0.290 3.880 4.170 -0.001 0.000 0.243 137 I C 2.431 178.532 176.117 -0.028 0.000 1.085 137 I CA 1.019 62.311 61.300 -0.013 0.000 1.347 137 I CB -0.165 37.895 38.000 0.102 0.000 1.044 137 I HN -0.054 nan 8.210 nan 0.000 0.408 138 Q N 0.521 120.310 119.800 -0.018 0.000 2.096 138 Q HA -0.166 4.174 4.340 -0.001 0.000 0.204 138 Q C 2.292 178.261 176.000 -0.051 0.000 0.982 138 Q CA 1.728 57.517 55.803 -0.023 0.000 0.850 138 Q CB -0.501 28.228 28.738 -0.016 0.000 0.901 138 Q HN 0.566 nan 8.270 nan 0.000 0.422 139 I N 0.175 120.697 120.570 -0.080 0.000 2.226 139 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 139 I C 2.324 178.310 176.117 -0.218 0.000 1.100 139 I CA 1.199 62.412 61.300 -0.145 0.000 1.374 139 I CB -0.316 37.577 38.000 -0.179 0.000 1.057 139 I HN 0.305 nan 8.210 nan 0.000 0.413 140 H N 0.090 119.007 119.070 -0.256 0.000 2.470 140 H HA 0.040 4.596 4.556 -0.000 0.000 0.289 140 H C 2.330 177.593 175.328 -0.109 0.000 1.033 140 H CA 1.149 57.063 56.048 -0.223 0.000 1.331 140 H CB 0.123 29.642 29.762 -0.404 0.000 1.414 140 H HN 0.357 nan 8.280 nan 0.000 0.545 141 A N 1.739 124.567 122.820 0.013 0.000 1.902 141 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 141 A C 2.313 179.889 177.584 -0.014 0.000 1.181 141 A CA 1.346 53.389 52.037 0.010 0.000 0.623 141 A CB -0.251 18.755 19.000 0.009 0.000 0.818 141 A HN 0.288 nan 8.150 nan 0.000 0.443 142 K N -0.986 119.391 120.400 -0.038 0.000 2.057 142 K HA -0.208 4.112 4.320 -0.001 0.000 0.207 142 K C 2.337 178.907 176.600 -0.049 0.000 1.049 142 K CA 1.624 57.884 56.287 -0.044 0.000 0.931 142 K CB -0.117 32.349 32.500 -0.055 0.000 0.714 142 K HN 0.494 nan 8.250 nan 0.000 0.440 143 Q N 0.761 120.517 119.800 -0.073 0.000 2.167 143 Q HA -0.087 4.252 4.340 -0.001 0.000 0.202 143 Q C 1.700 177.683 176.000 -0.030 0.000 0.970 143 Q CA 1.842 57.604 55.803 -0.069 0.000 0.855 143 Q CB -0.238 28.429 28.738 -0.118 0.000 0.911 143 Q HN 0.170 nan 8.270 nan 0.000 0.438 144 T N 0.228 114.776 114.554 -0.009 0.000 2.821 144 T HA -0.172 4.178 4.350 -0.001 0.000 0.267 144 T C 1.496 176.195 174.700 -0.000 0.000 1.046 144 T CA 1.352 63.458 62.100 0.010 0.000 1.139 144 T CB -0.244 68.641 68.868 0.028 0.000 0.871 144 T HN 0.327 nan 8.240 nan 0.000 0.454 145 Q N 1.610 121.405 119.800 -0.008 0.000 2.124 145 Q HA -0.080 4.259 4.340 -0.001 0.000 0.202 145 Q C 2.234 178.225 176.000 -0.014 0.000 0.977 145 Q CA 1.640 57.437 55.803 -0.010 0.000 0.850 145 Q CB -0.283 28.447 28.738 -0.014 0.000 0.901 145 Q HN 0.535 nan 8.270 nan 0.000 0.429 146 R N -0.922 119.566 120.500 -0.019 0.000 2.075 146 R HA -0.073 4.267 4.340 -0.001 0.000 0.232 146 R C 1.957 178.246 176.300 -0.018 0.000 1.126 146 R CA 1.499 57.587 56.100 -0.021 0.000 0.963 146 R CB -0.303 29.981 30.300 -0.027 0.000 0.858 146 R HN 0.233 nan 8.270 nan 0.000 0.435 147 V N 0.742 120.647 119.914 -0.015 0.000 2.407 147 V HA -0.234 3.886 4.120 -0.001 0.000 0.248 147 V C 2.444 178.530 176.094 -0.014 0.000 1.055 147 V CA 2.012 64.304 62.300 -0.012 0.000 1.049 147 V CB -0.457 31.365 31.823 -0.002 0.000 0.662 147 V HN 0.482 nan 8.190 nan 0.000 0.455 148 S N -0.096 115.598 115.700 -0.009 0.000 2.351 148 S HA -0.258 4.212 4.470 -0.001 0.000 0.220 148 S C 1.833 176.423 174.600 -0.016 0.000 1.035 148 S CA 2.009 60.204 58.200 -0.008 0.000 1.031 148 S CB -0.485 62.713 63.200 -0.004 0.000 0.928 148 S HN 0.657 nan 8.310 nan 0.000 0.433 149 D N 0.974 121.363 120.400 -0.018 0.000 2.133 149 D HA -0.136 4.504 4.640 -0.001 0.000 0.195 149 D C 2.242 178.526 176.300 -0.028 0.000 0.997 149 D CA 1.237 55.225 54.000 -0.021 0.000 0.840 149 D CB -0.586 40.203 40.800 -0.019 0.000 0.947 149 D HN 0.603 nan 8.370 nan 0.000 0.452 150 Q N -0.201 119.580 119.800 -0.031 0.000 2.061 150 Q HA -0.169 4.171 4.340 -0.001 0.000 0.204 150 Q C 2.266 178.225 176.000 -0.068 0.000 0.984 150 Q CA 0.769 56.545 55.803 -0.045 0.000 0.846 150 Q CB -0.215 28.497 28.738 -0.043 0.000 0.902 150 Q HN 0.191 nan 8.270 nan 0.000 0.421 151 L N 1.489 122.675 121.223 -0.062 0.000 2.042 151 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 151 L C 1.590 178.425 176.870 -0.058 0.000 1.076 151 L CA 1.809 56.604 54.840 -0.075 0.000 0.749 151 L CB -0.671 41.359 42.059 -0.049 0.000 0.893 151 L HN 0.171 nan 8.230 nan 0.000 0.432 152 N N -0.392 118.286 118.700 -0.036 0.000 2.084 152 N HA -0.209 4.531 4.740 -0.001 0.000 0.190 152 N C 1.837 177.334 175.510 -0.022 0.000 1.030 152 N CA 1.601 54.637 53.050 -0.023 0.000 0.849 152 N CB -0.391 38.085 38.487 -0.019 0.000 1.012 152 N HN 0.524 nan 8.380 nan 0.000 0.423 153 Q N 0.538 120.321 119.800 -0.030 0.000 2.077 153 Q HA -0.048 4.291 4.340 -0.001 0.000 0.206 153 Q C 2.173 178.159 176.000 -0.024 0.000 0.989 153 Q CA 1.206 56.992 55.803 -0.027 0.000 0.853 153 Q CB -0.175 28.547 28.738 -0.027 0.000 0.907 153 Q HN 0.409 nan 8.270 nan 0.000 0.418 154 I N 0.126 120.665 120.570 -0.051 0.000 2.226 154 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 154 I C 2.053 178.219 176.117 0.080 0.000 1.100 154 I CA 1.023 62.299 61.300 -0.040 0.000 1.374 154 I CB -0.244 37.580 38.000 -0.293 0.000 1.057 154 I HN 0.217 nan 8.210 nan 0.000 0.413 155 L N 0.411 121.652 121.223 0.030 0.000 2.093 155 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 155 L C 2.874 179.797 176.870 0.087 0.000 1.085 155 L CA 1.111 56.000 54.840 0.081 0.000 0.755 155 L CB -0.686 41.410 42.059 0.062 0.000 0.904 155 L HN 0.232 nan 8.230 nan 0.000 0.435 156 A N 0.365 123.206 122.820 0.036 0.000 1.858 156 A HA -0.268 4.052 4.320 -0.001 0.000 0.216 156 A C 2.403 179.981 177.584 -0.009 0.000 1.190 156 A CA 2.038 54.077 52.037 0.003 0.000 0.617 156 A CB -0.521 18.470 19.000 -0.016 0.000 0.827 156 A HN 0.318 nan 8.150 nan 0.000 0.443 157 K N -1.272 119.113 120.400 -0.025 0.000 2.044 157 K HA -0.245 4.075 4.320 -0.001 0.000 0.210 157 K C 1.861 178.376 176.600 -0.143 0.000 1.049 157 K CA 1.861 58.085 56.287 -0.106 0.000 0.927 157 K CB -0.332 32.069 32.500 -0.164 0.000 0.713 157 K HN 0.691 nan 8.250 nan 0.000 0.443 158 H N -0.962 118.127 119.070 0.031 0.000 2.525 158 H HA -0.001 4.555 4.556 -0.001 0.000 0.275 158 H C 1.925 177.265 175.328 0.021 0.000 0.984 158 H CA 1.632 57.704 56.048 0.040 0.000 1.264 158 H CB 0.477 30.281 29.762 0.071 0.000 1.432 158 H HN 0.492 nan 8.280 nan 0.000 0.549 159 T N -3.739 110.882 114.554 0.111 0.000 3.037 159 T HA 0.239 4.589 4.350 -0.001 0.000 0.251 159 T C 1.807 176.486 174.700 -0.034 0.000 1.079 159 T CA 0.823 62.953 62.100 0.050 0.000 1.067 159 T CB 0.458 69.362 68.868 0.059 0.000 0.948 159 T HN 0.402 nan 8.240 nan 0.000 0.496 160 G N 1.537 110.312 108.800 -0.041 0.000 2.195 160 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.246 160 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.246 160 G C 0.165 175.010 174.900 -0.092 0.000 0.984 160 G CA 0.072 45.134 45.100 -0.063 0.000 0.633 160 G HN 0.603 nan 8.290 nan 0.000 0.525 161 K N 1.151 121.475 120.400 -0.126 0.000 2.138 161 K HA 0.323 4.643 4.320 -0.001 0.000 0.251 161 K C 0.071 176.617 176.600 -0.089 0.000 1.015 161 K CA -0.497 55.698 56.287 -0.153 0.000 0.917 161 K CB 0.453 32.802 32.500 -0.252 0.000 1.021 161 K HN 0.208 nan 8.250 nan 0.000 0.485 162 D N 1.239 121.591 120.400 -0.080 0.000 2.372 162 D HA 0.031 4.670 4.640 -0.001 0.000 0.243 162 D C 1.696 177.971 176.300 -0.041 0.000 1.121 162 D CA -0.011 53.958 54.000 -0.053 0.000 0.898 162 D CB 0.798 41.570 40.800 -0.046 0.000 1.202 162 D HN 0.350 nan 8.370 nan 0.000 0.428 163 I N 1.140 121.691 120.570 -0.031 0.000 2.208 163 I HA -0.328 3.842 4.170 -0.001 0.000 0.245 163 I C 1.866 177.969 176.117 -0.023 0.000 1.097 163 I CA 1.398 62.684 61.300 -0.024 0.000 1.363 163 I CB -0.068 37.919 38.000 -0.022 0.000 1.051 163 I HN 0.330 nan 8.210 nan 0.000 0.413 164 E N 0.390 120.575 120.200 -0.025 0.000 2.077 164 E HA -0.263 4.086 4.350 -0.001 0.000 0.193 164 E C 2.096 178.679 176.600 -0.028 0.000 0.989 164 E CA 1.038 57.424 56.400 -0.025 0.000 0.800 164 E CB -0.257 29.429 29.700 -0.023 0.000 0.746 164 E HN 0.245 nan 8.360 nan 0.000 0.452 165 R N 0.787 121.267 120.500 -0.033 0.000 2.083 165 R HA -0.117 4.222 4.340 -0.001 0.000 0.237 165 R C 1.961 178.247 176.300 -0.024 0.000 1.137 165 R CA 1.441 57.519 56.100 -0.036 0.000 0.951 165 R CB -0.810 29.456 30.300 -0.057 0.000 0.851 165 R HN 0.134 nan 8.270 nan 0.000 0.434 166 V N 0.978 120.888 119.914 -0.007 0.000 2.343 166 V HA -0.200 3.920 4.120 -0.001 0.000 0.247 166 V C 2.368 178.448 176.094 -0.023 0.000 1.051 166 V CA 2.197 64.510 62.300 0.023 0.000 1.036 166 V CB -0.667 31.177 31.823 0.036 0.000 0.654 166 V HN 0.526 nan 8.190 nan 0.000 0.451 167 E N 0.656 120.841 120.200 -0.026 0.000 2.038 167 E HA -0.323 4.026 4.350 -0.001 0.000 0.195 167 E C 2.322 178.896 176.600 -0.044 0.000 1.000 167 E CA 1.985 58.367 56.400 -0.030 0.000 0.803 167 E CB -0.181 29.505 29.700 -0.023 0.000 0.750 167 E HN 0.572 nan 8.360 nan 0.000 0.448 168 K N 0.074 120.445 120.400 -0.049 0.000 2.063 168 K HA -0.198 4.122 4.320 -0.001 0.000 0.208 168 K C 1.560 178.094 176.600 -0.110 0.000 1.048 168 K CA 1.958 58.209 56.287 -0.059 0.000 0.928 168 K CB 0.005 32.476 32.500 -0.047 0.000 0.713 168 K HN 0.132 nan 8.250 nan 0.000 0.442 169 D N -0.276 120.017 120.400 -0.179 0.000 2.224 169 D HA -0.093 4.547 4.640 -0.001 0.000 0.205 169 D C 1.666 177.759 176.300 -0.345 0.000 0.965 169 D CA 1.607 55.354 54.000 -0.421 0.000 0.852 169 D CB -0.041 40.359 40.800 -0.666 0.000 0.947 169 D HN 0.471 nan 8.370 nan 0.000 0.494 170 T N -1.927 112.526 114.554 -0.168 0.000 3.107 170 T HA -0.020 4.330 4.350 -0.001 0.000 0.249 170 T C 1.449 176.139 174.700 -0.017 0.000 1.096 170 T CA -0.023 62.036 62.100 -0.069 0.000 1.012 170 T CB -0.029 68.818 68.868 -0.035 0.000 0.977 170 T HN 0.010 nan 8.240 nan 0.000 0.527 171 N N 1.523 120.202 118.700 -0.034 0.000 2.094 171 N HA -0.126 4.613 4.740 -0.001 0.000 0.191 171 N C 0.621 176.131 175.510 0.000 0.000 1.023 171 N CA 0.906 53.947 53.050 -0.014 0.000 0.857 171 N CB 0.134 38.610 38.487 -0.018 0.000 1.013 171 N HN 0.507 nan 8.380 nan 0.000 0.426 172 R N 0.138 120.647 120.500 0.015 0.000 2.912 172 R HA 0.214 4.554 4.340 -0.001 0.000 0.262 172 R C -1.169 175.170 176.300 0.065 0.000 1.057 172 R CA -0.844 55.275 56.100 0.032 0.000 0.981 172 R CB 0.761 31.086 30.300 0.042 0.000 1.201 172 R HN 0.037 nan 8.270 nan 0.000 0.484 173 D N 1.482 121.913 120.400 0.050 0.000 2.586 173 D HA -0.115 4.524 4.640 -0.001 0.000 0.234 173 D C -0.949 175.359 176.300 0.012 0.000 1.132 173 D CA 1.201 55.203 54.000 0.003 0.000 0.860 173 D CB 0.103 40.886 40.800 -0.029 0.000 1.159 173 D HN 0.257 nan 8.370 nan 0.000 0.490 174 Y N 3.801 123.949 120.300 -0.254 0.000 2.426 174 Y HA 0.320 4.869 4.550 -0.001 0.000 0.325 174 Y C -1.330 174.393 175.900 -0.295 0.000 0.989 174 Y CA -1.122 56.864 58.100 -0.190 0.000 1.284 174 Y CB 0.057 38.421 38.460 -0.160 0.000 1.104 174 Y HN 0.156 nan 8.280 nan 0.000 0.481 175 F N 5.904 125.673 119.950 -0.301 0.000 2.396 175 F HA 0.524 5.050 4.527 -0.001 0.000 0.343 175 F C -0.703 174.819 175.800 -0.463 0.000 1.104 175 F CA -0.350 57.477 58.000 -0.290 0.000 1.161 175 F CB 0.874 39.776 39.000 -0.164 0.000 1.146 175 F HN 0.258 nan 8.300 nan 0.000 0.522 176 L N 2.394 123.528 121.223 -0.148 0.000 2.381 176 L HA 0.431 4.771 4.340 -0.001 0.000 0.274 176 L C 0.184 177.017 176.870 -0.062 0.000 0.988 176 L CA -0.751 53.978 54.840 -0.185 0.000 0.824 176 L CB 1.964 43.896 42.059 -0.211 0.000 1.263 176 L HN 0.704 nan 8.230 nan 0.000 0.410 177 T N -0.307 114.214 114.554 -0.055 0.000 2.795 177 T HA 0.161 4.510 4.350 -0.001 0.000 0.314 177 T C -1.846 172.832 174.700 -0.036 0.000 1.069 177 T CA -1.065 61.014 62.100 -0.036 0.000 1.071 177 T CB 0.463 69.309 68.868 -0.037 0.000 0.988 177 T HN 0.375 nan 8.240 nan 0.000 0.543 178 P HA -0.133 nan 4.420 nan 0.000 0.216 178 P C 1.427 178.706 177.300 -0.035 0.000 1.157 178 P CA 1.281 64.353 63.100 -0.047 0.000 0.880 178 P CB 0.008 31.668 31.700 -0.067 0.000 0.791 179 E N -0.250 119.931 120.200 -0.031 0.000 2.058 179 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 179 E C 1.973 178.578 176.600 0.008 0.000 0.997 179 E CA 1.331 57.723 56.400 -0.014 0.000 0.801 179 E CB -0.824 28.868 29.700 -0.013 0.000 0.746 179 E HN 0.421 nan 8.360 nan 0.000 0.450 180 E N -0.017 120.187 120.200 0.007 0.000 2.153 180 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 180 E C 1.916 178.562 176.600 0.077 0.000 0.988 180 E CA 0.919 57.341 56.400 0.037 0.000 0.811 180 E CB -0.125 29.573 29.700 -0.003 0.000 0.746 180 E HN 0.288 nan 8.360 nan 0.000 0.466 181 A N 0.654 123.494 122.820 0.034 0.000 1.968 181 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 181 A C 2.425 180.056 177.584 0.079 0.000 1.169 181 A CA 0.672 52.740 52.037 0.052 0.000 0.638 181 A CB -0.316 18.679 19.000 -0.008 0.000 0.812 181 A HN 0.098 nan 8.150 nan 0.000 0.446 182 V N 0.327 120.263 119.914 0.036 0.000 2.295 182 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 182 V C 2.631 178.754 176.094 0.048 0.000 1.049 182 V CA 2.463 64.776 62.300 0.022 0.000 1.024 182 V CB -0.638 31.185 31.823 0.000 0.000 0.648 182 V HN 0.798 nan 8.190 nan 0.000 0.447 183 E N -0.251 119.988 120.200 0.066 0.000 2.110 183 E HA -0.277 4.073 4.350 -0.001 0.000 0.193 183 E C 2.038 178.693 176.600 0.092 0.000 0.988 183 E CA 1.697 58.137 56.400 0.067 0.000 0.804 183 E CB -0.533 29.210 29.700 0.071 0.000 0.745 183 E HN 0.670 nan 8.360 nan 0.000 0.458 184 Y N -0.401 119.916 120.300 0.027 0.000 2.373 184 Y HA 0.056 4.605 4.550 -0.001 0.000 0.293 184 Y C 1.538 177.454 175.900 0.025 0.000 1.129 184 Y CA 1.832 59.958 58.100 0.043 0.000 1.226 184 Y CB 0.265 38.772 38.460 0.077 0.000 1.000 184 Y HN 0.240 nan 8.280 nan 0.000 0.549 185 G N -0.727 108.150 108.800 0.129 0.000 2.144 185 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.218 185 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.218 185 G C 0.863 175.832 174.900 0.115 0.000 0.988 185 G CA 0.347 45.487 45.100 0.067 0.000 0.659 185 G HN 0.400 nan 8.290 nan 0.000 0.522 186 L N 0.001 121.327 121.223 0.173 0.000 2.156 186 L HA 0.323 4.663 4.340 -0.001 0.000 0.208 186 L C 1.733 178.614 176.870 0.017 0.000 1.095 186 L CA 1.604 56.509 54.840 0.109 0.000 0.770 186 L CB -0.223 41.887 42.059 0.086 0.000 0.914 186 L HN 0.644 nan 8.230 nan 0.000 0.439 187 I N -6.239 114.325 120.570 -0.010 0.000 3.239 187 I HA 0.354 4.524 4.170 -0.001 0.000 0.314 187 I C -0.256 175.803 176.117 -0.098 0.000 1.126 187 I CA -0.813 60.433 61.300 -0.090 0.000 0.973 187 I CB 1.715 39.645 38.000 -0.117 0.000 1.252 187 I HN -0.242 nan 8.210 nan 0.000 0.463 188 D N 0.820 121.109 120.400 -0.185 0.000 2.379 188 D HA 0.116 4.755 4.640 -0.001 0.000 0.218 188 D C 0.412 176.663 176.300 -0.082 0.000 1.006 188 D CA 1.012 54.933 54.000 -0.131 0.000 0.893 188 D CB 0.789 41.493 40.800 -0.160 0.000 1.019 188 D HN 0.713 nan 8.370 nan 0.000 0.503 189 S N -0.465 115.172 115.700 -0.106 0.000 2.611 189 S HA 0.576 5.046 4.470 -0.001 0.000 0.268 189 S C -1.147 173.355 174.600 -0.163 0.000 1.156 189 S CA -0.923 57.248 58.200 -0.049 0.000 0.817 189 S CB 1.483 64.717 63.200 0.058 0.000 1.122 189 S HN -0.014 nan 8.310 nan 0.000 0.466 190 I N 1.039 121.517 120.570 -0.153 0.000 2.493 190 I HA 0.559 4.728 4.170 -0.001 0.000 0.298 190 I C -1.351 174.697 176.117 -0.116 0.000 0.998 190 I CA -0.722 60.461 61.300 -0.195 0.000 1.137 190 I CB 1.447 39.398 38.000 -0.082 0.000 1.310 190 I HN 0.486 nan 8.210 nan 0.000 0.445 191 F N 4.475 124.411 119.950 -0.023 0.000 2.402 191 F HA 0.371 4.898 4.527 -0.001 0.000 0.355 191 F C 0.895 176.668 175.800 -0.044 0.000 1.123 191 F CA -1.132 56.836 58.000 -0.052 0.000 1.021 191 F CB 1.447 40.389 39.000 -0.097 0.000 1.160 191 F HN 0.384 nan 8.300 nan 0.000 0.451 192 K N 2.292 122.784 120.400 0.154 0.000 2.007 192 K HA -0.015 4.305 4.320 -0.001 0.000 0.206 192 K C -0.267 176.376 176.600 0.071 0.000 1.047 192 K CA 1.720 58.054 56.287 0.078 0.000 0.937 192 K CB 0.096 32.623 32.500 0.045 0.000 0.718 192 K HN 0.655 nan 8.250 nan 0.000 0.438 193 E N -0.541 119.686 120.200 0.044 0.000 2.359 193 E HA 0.368 4.717 4.350 -0.001 0.000 0.266 193 E C -1.196 175.358 176.600 -0.075 0.000 0.920 193 E CA -1.023 55.377 56.400 -0.001 0.000 0.788 193 E CB 1.482 31.178 29.700 -0.007 0.000 1.279 193 E HN 0.063 nan 8.360 nan 0.000 0.438 194 R N 2.331 122.762 120.500 -0.114 0.000 2.522 194 R HA 0.116 4.456 4.340 -0.001 0.000 0.284 194 R C -1.617 174.518 176.300 -0.276 0.000 1.032 194 R CA -0.990 54.966 56.100 -0.240 0.000 1.049 194 R CB 0.045 30.250 30.300 -0.158 0.000 0.956 194 R HN 0.438 nan 8.270 nan 0.000 0.422 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P CA 0.000 62.896 63.100 -0.340 0.000 0.800 195 P CB 0.000 31.401 31.700 -0.499 0.000 0.726