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 3h4y_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVNGIEVAKP FIAATVNVLS TXAGIQPQPG KPYVKKNNVA KGDVSAVIGI DATA SEQUENCE TGHKNGSISV TFTKSCAIAL VKGXLGDDIQ DILQDTKDAV GEVTNXISGQ DATA SEQUENCE ARAGLAEXGX VFQGSTPSVI XGDGHTISHV TKSPIXAIPF LTNHGEFTVE DATA SEQUENCE FCFE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 3 V N -0.297 119.623 119.914 0.009 0.000 3.253 3 V HA 0.528 4.741 4.120 0.155 0.000 0.320 3 V C 0.564 176.671 176.094 0.021 0.000 1.442 3 V CA 0.382 62.692 62.300 0.017 0.000 1.097 3 V CB -0.707 31.139 31.823 0.037 0.000 1.008 3 V HN 1.293 nan 8.190 nan 0.000 0.463 4 N N 1.946 120.656 118.700 0.016 0.000 2.721 4 N HA -0.179 4.654 4.740 0.155 0.000 0.249 4 N C 1.204 176.731 175.510 0.029 0.000 1.072 4 N CA 1.585 54.648 53.050 0.021 0.000 0.710 4 N CB -1.371 37.133 38.487 0.028 0.000 0.993 4 N HN 1.843 nan 8.380 nan 0.000 0.547 5 G N -1.315 107.503 108.800 0.029 0.000 2.155 5 G HA2 -0.296 3.757 3.960 0.155 0.000 0.257 5 G HA3 -0.296 3.757 3.960 0.155 0.000 0.257 5 G C 0.186 175.114 174.900 0.046 0.000 0.983 5 G CA 0.434 45.554 45.100 0.035 0.000 0.676 5 G HN 0.575 nan 8.290 nan 0.000 0.528 6 I N 0.985 121.586 120.570 0.051 0.000 2.361 6 I HA 0.249 4.512 4.170 0.155 0.000 0.282 6 I C 1.329 177.500 176.117 0.090 0.000 1.075 6 I CA -0.844 60.497 61.300 0.069 0.000 1.205 6 I CB 1.078 39.112 38.000 0.056 0.000 1.406 6 I HN -0.076 nan 8.210 nan 0.000 0.481 7 E N 3.199 123.459 120.200 0.100 0.000 2.118 7 E HA -0.157 4.286 4.350 0.155 0.000 0.195 7 E C 2.276 178.962 176.600 0.144 0.000 0.992 7 E CA 1.310 57.774 56.400 0.107 0.000 0.804 7 E CB 0.046 29.807 29.700 0.102 0.000 0.741 7 E HN 0.684 nan 8.360 nan 0.000 0.458 8 V N -1.208 118.831 119.914 0.207 0.000 3.026 8 V HA -0.016 4.197 4.120 0.155 0.000 0.265 8 V C 2.170 178.435 176.094 0.284 0.000 1.121 8 V CA 1.467 63.938 62.300 0.285 0.000 1.142 8 V CB -0.876 31.249 31.823 0.503 0.000 0.730 8 V HN 0.119 nan 8.190 nan 0.000 0.503 9 A N 0.583 123.527 122.820 0.207 0.000 2.015 9 A HA -0.091 4.322 4.320 0.155 0.000 0.219 9 A C 2.276 179.976 177.584 0.193 0.000 1.163 9 A CA 1.683 53.837 52.037 0.195 0.000 0.646 9 A CB -0.443 18.616 19.000 0.099 0.000 0.806 9 A HN 0.605 nan 8.150 nan 0.000 0.448 10 K N -0.187 120.291 120.400 0.130 0.000 2.020 10 K HA -0.139 4.274 4.320 0.155 0.000 0.212 10 K C -0.682 175.950 176.600 0.054 0.000 1.050 10 K CA 1.776 58.114 56.287 0.085 0.000 0.929 10 K CB -1.111 31.424 32.500 0.058 0.000 0.714 10 K HN 0.425 nan 8.250 nan 0.000 0.443 11 P HA -0.148 nan 4.420 nan 0.000 0.218 11 P C 1.116 178.269 177.300 -0.246 0.000 1.149 11 P CA 1.379 64.384 63.100 -0.157 0.000 0.817 11 P CB -0.055 31.488 31.700 -0.262 0.000 0.785 12 F N -0.312 119.612 119.950 -0.042 0.000 2.163 12 F HA -0.048 4.573 4.527 0.156 0.000 0.297 12 F C 2.560 178.428 175.800 0.112 0.000 1.094 12 F CA 1.044 59.042 58.000 -0.003 0.000 1.290 12 F CB -1.052 37.939 39.000 -0.015 0.000 1.017 12 F HN -0.235 nan 8.300 nan 0.000 0.483 13 I N -0.361 120.397 120.570 0.313 0.000 2.202 13 I HA -0.289 3.974 4.170 0.155 0.000 0.242 13 I C 2.641 178.882 176.117 0.207 0.000 1.091 13 I CA 1.168 62.676 61.300 0.347 0.000 1.368 13 I CB -0.756 37.379 38.000 0.226 0.000 1.058 13 I HN 0.091 nan 8.210 nan 0.000 0.410 14 A N 0.817 123.699 122.820 0.103 0.000 1.883 14 A HA -0.208 4.205 4.320 0.155 0.000 0.217 14 A C 2.546 180.144 177.584 0.023 0.000 1.186 14 A CA 2.041 54.109 52.037 0.051 0.000 0.624 14 A CB -0.953 18.053 19.000 0.010 0.000 0.822 14 A HN 0.436 nan 8.150 nan 0.000 0.444 15 A N -1.089 121.719 122.820 -0.020 0.000 1.877 15 A HA -0.107 4.306 4.320 0.155 0.000 0.216 15 A C 2.329 179.903 177.584 -0.017 0.000 1.186 15 A CA 2.402 54.407 52.037 -0.052 0.000 0.620 15 A CB -1.364 17.551 19.000 -0.141 0.000 0.822 15 A HN 0.442 nan 8.150 nan 0.000 0.443 16 T N -0.351 114.207 114.554 0.007 0.000 2.708 16 T HA -0.120 4.323 4.350 0.155 0.000 0.266 16 T C 1.891 176.579 174.700 -0.019 0.000 1.037 16 T CA 1.656 63.719 62.100 -0.061 0.000 1.146 16 T CB -0.443 68.252 68.868 -0.287 0.000 0.865 16 T HN 0.156 nan 8.240 nan 0.000 0.435 17 V N 2.369 122.317 119.914 0.058 0.000 2.358 17 V HA -0.158 4.055 4.120 0.155 0.000 0.246 17 V C 2.433 178.557 176.094 0.050 0.000 1.047 17 V CA 1.478 63.830 62.300 0.087 0.000 1.035 17 V CB -0.634 31.265 31.823 0.125 0.000 0.658 17 V HN 0.417 nan 8.190 nan 0.000 0.452 18 N N 0.236 118.954 118.700 0.030 0.000 2.120 18 N HA -0.124 4.709 4.740 0.155 0.000 0.188 18 N C 1.747 177.259 175.510 0.004 0.000 1.024 18 N CA 1.400 54.459 53.050 0.014 0.000 0.852 18 N CB -0.557 37.930 38.487 -0.001 0.000 1.003 18 N HN 0.347 nan 8.380 nan 0.000 0.424 19 V N 0.908 120.818 119.914 -0.006 0.000 2.323 19 V HA -0.130 4.083 4.120 0.155 0.000 0.244 19 V C 2.260 178.346 176.094 -0.013 0.000 1.041 19 V CA 1.036 63.327 62.300 -0.016 0.000 1.025 19 V CB -0.450 31.358 31.823 -0.026 0.000 0.656 19 V HN 0.120 nan 8.190 nan 0.000 0.451 20 L N 0.074 121.292 121.223 -0.008 0.000 2.046 20 L HA -0.129 4.304 4.340 0.155 0.000 0.208 20 L C 2.622 179.504 176.870 0.019 0.000 1.077 20 L CA 1.956 56.797 54.840 0.002 0.000 0.747 20 L CB -0.821 41.255 42.059 0.028 0.000 0.896 20 L HN 0.261 nan 8.230 nan 0.000 0.432 21 S N -1.506 114.212 115.700 0.031 0.000 2.356 21 S HA -0.094 4.469 4.470 0.155 0.000 0.223 21 S C 1.144 175.754 174.600 0.017 0.000 1.032 21 S CA 1.217 59.436 58.200 0.032 0.000 1.005 21 S CB -0.416 62.806 63.200 0.037 0.000 0.867 21 S HN 0.465 nan 8.310 nan 0.000 0.449 25 G N 0.001 108.808 108.800 0.011 0.000 2.198 25 G HA2 -0.230 3.823 3.960 0.155 0.000 0.260 25 G HA3 -0.230 3.823 3.960 0.155 0.000 0.260 25 G C -0.018 174.908 174.900 0.043 0.000 1.025 25 G CA 0.772 45.886 45.100 0.024 0.000 0.769 25 G HN 0.918 nan 8.290 nan 0.000 0.507 26 I N 0.177 120.779 120.570 0.053 0.000 2.378 26 I HA 0.304 4.567 4.170 0.155 0.000 0.291 26 I C -0.136 176.040 176.117 0.099 0.000 0.992 26 I CA -0.786 60.566 61.300 0.087 0.000 1.154 26 I CB 1.718 39.781 38.000 0.104 0.000 1.315 26 I HN -0.075 nan 8.210 nan 0.000 0.448 27 Q N 7.569 127.434 119.800 0.108 0.000 2.465 27 Q HA 0.357 4.790 4.340 0.155 0.000 0.237 27 Q C -2.339 173.756 176.000 0.158 0.000 1.051 27 Q CA -1.702 54.170 55.803 0.115 0.000 0.874 27 Q CB 1.194 29.984 28.738 0.088 0.000 1.207 27 Q HN 0.345 nan 8.270 nan 0.000 0.508 28 P HA 0.125 nan 4.420 nan 0.000 0.278 28 P C -0.678 176.796 177.300 0.291 0.000 1.238 28 P CA -0.515 62.763 63.100 0.296 0.000 0.794 28 P CB 1.024 32.961 31.700 0.394 0.000 0.955 29 Q N 4.334 124.266 119.800 0.221 0.000 2.347 29 Q HA 0.369 4.802 4.340 0.155 0.000 0.262 29 Q C -2.423 173.565 176.000 -0.020 0.000 0.980 29 Q CA -2.584 53.282 55.803 0.106 0.000 0.867 29 Q CB 0.891 29.654 28.738 0.042 0.000 1.242 29 Q HN 0.287 nan 8.270 nan 0.000 0.453 30 P HA 0.179 nan 4.420 nan 0.000 0.271 30 P C -0.200 176.864 177.300 -0.394 0.000 1.218 30 P CA -0.013 62.673 63.100 -0.691 0.000 0.780 30 P CB 1.301 32.646 31.700 -0.591 0.000 0.901 31 G N 2.181 110.725 108.800 -0.427 0.000 2.630 31 G HA2 0.258 4.311 3.960 0.155 0.000 0.223 31 G HA3 0.258 4.311 3.960 0.155 0.000 0.223 31 G C -0.668 174.117 174.900 -0.192 0.000 1.434 31 G CA -0.593 44.368 45.100 -0.232 0.000 1.057 31 G HN 0.507 nan 8.290 nan 0.000 0.570 32 K N 1.160 121.501 120.400 -0.099 0.000 2.276 32 K HA 0.339 4.752 4.320 0.155 0.000 0.285 32 K C -2.333 174.282 176.600 0.025 0.000 1.062 32 K CA -1.280 54.985 56.287 -0.037 0.000 0.918 32 K CB 0.945 33.437 32.500 -0.013 0.000 1.055 32 K HN 0.042 nan 8.250 nan 0.000 0.477 33 P HA 0.059 nan 4.420 nan 0.000 0.271 33 P C -1.520 175.848 177.300 0.114 0.000 1.218 33 P CA 0.068 63.168 63.100 0.001 0.000 0.780 33 P CB 0.275 31.961 31.700 -0.022 0.000 0.901 34 Y N -0.189 120.084 120.300 -0.045 0.000 2.638 34 Y HA 0.687 5.328 4.550 0.152 0.000 0.335 34 Y C -1.421 174.458 175.900 -0.035 0.000 1.155 34 Y CA -1.692 56.385 58.100 -0.037 0.000 1.046 34 Y CB 0.728 39.163 38.460 -0.043 0.000 1.303 34 Y HN 0.256 nan 8.280 nan 0.000 0.460 35 V N 0.164 120.120 119.914 0.070 0.000 2.680 35 V HA 0.842 5.054 4.120 0.155 0.000 0.309 35 V C -0.936 175.216 176.094 0.098 0.000 1.052 35 V CA -1.060 61.223 62.300 -0.028 0.000 0.908 35 V CB 1.567 33.359 31.823 -0.051 0.000 1.001 35 V HN 1.029 nan 8.190 nan 0.000 0.431 36 K N 2.543 122.971 120.400 0.046 0.000 2.550 36 K HA 0.495 4.908 4.320 0.155 0.000 0.252 36 K C -0.968 175.640 176.600 0.012 0.000 0.943 36 K CA -0.856 55.477 56.287 0.077 0.000 0.806 36 K CB 2.272 34.888 32.500 0.193 0.000 1.289 36 K HN 0.843 nan 8.250 nan 0.000 0.435 37 K N 2.715 123.115 120.400 -0.001 0.000 2.451 37 K HA 0.052 4.465 4.320 0.155 0.000 0.280 37 K C -0.292 176.306 176.600 -0.004 0.000 1.020 37 K CA 0.757 57.034 56.287 -0.016 0.000 1.008 37 K CB 0.132 32.621 32.500 -0.017 0.000 0.917 37 K HN 0.699 nan 8.250 nan 0.000 0.478 38 N N 1.336 120.030 118.700 -0.010 0.000 2.725 38 N HA -0.290 4.543 4.740 0.155 0.000 0.249 38 N C -1.025 174.487 175.510 0.004 0.000 1.103 38 N CA 0.863 53.910 53.050 -0.005 0.000 0.707 38 N CB -1.878 36.605 38.487 -0.006 0.000 1.043 38 N HN 0.724 nan 8.380 nan 0.000 0.553 39 N N -0.185 118.523 118.700 0.013 0.000 2.407 39 N HA 0.207 5.040 4.740 0.155 0.000 0.250 39 N C -0.617 174.893 175.510 0.001 0.000 1.236 39 N CA 0.228 53.299 53.050 0.034 0.000 0.879 39 N CB 0.633 39.145 38.487 0.041 0.000 1.088 39 N HN 0.058 nan 8.380 nan 0.000 0.450 40 V N 1.576 121.494 119.914 0.007 0.000 2.604 40 V HA 0.737 4.950 4.120 0.155 0.000 0.305 40 V C -0.158 175.929 176.094 -0.012 0.000 1.043 40 V CA -1.031 61.254 62.300 -0.025 0.000 0.888 40 V CB 1.331 33.143 31.823 -0.018 0.000 0.995 40 V HN 0.836 nan 8.190 nan 0.000 0.429 41 A N 4.186 126.984 122.820 -0.038 0.000 2.317 41 A HA 0.813 5.226 4.320 0.155 0.000 0.327 41 A C -0.429 177.130 177.584 -0.041 0.000 1.178 41 A CA -0.622 51.401 52.037 -0.022 0.000 0.817 41 A CB 1.037 20.028 19.000 -0.015 0.000 1.189 41 A HN 0.797 nan 8.150 nan 0.000 0.489 42 K N 1.847 122.215 120.400 -0.054 0.000 2.345 42 K HA 0.667 5.080 4.320 0.155 0.000 0.255 42 K C -0.048 176.465 176.600 -0.145 0.000 0.934 42 K CA -0.022 56.201 56.287 -0.107 0.000 0.801 42 K CB 1.779 34.240 32.500 -0.065 0.000 1.137 42 K HN 1.119 nan 8.250 nan 0.000 0.424 43 G N 1.691 110.305 108.800 -0.311 0.000 2.494 43 G HA2 0.122 4.175 3.960 0.155 0.000 0.308 43 G HA3 0.122 4.175 3.960 0.155 0.000 0.308 43 G C -0.902 173.763 174.900 -0.391 0.000 1.263 43 G CA -0.438 44.517 45.100 -0.242 0.000 0.840 43 G HN 0.559 nan 8.290 nan 0.000 0.479 44 D N -1.366 118.972 120.400 -0.104 0.000 2.470 44 D HA 0.227 4.960 4.640 0.155 0.000 0.238 44 D C 0.303 176.772 176.300 0.283 0.000 1.054 44 D CA 0.645 54.680 54.000 0.059 0.000 0.896 44 D CB 2.060 42.906 40.800 0.076 0.000 1.118 44 D HN 0.331 nan 8.370 nan 0.000 0.497 45 V N 0.581 120.685 119.914 0.316 0.000 2.668 45 V HA 0.528 4.741 4.120 0.155 0.000 0.304 45 V C -1.347 174.993 176.094 0.410 0.000 1.071 45 V CA -0.198 62.306 62.300 0.339 0.000 0.894 45 V CB 1.981 33.893 31.823 0.149 0.000 1.008 45 V HN -0.047 nan 8.190 nan 0.000 0.425 46 S N 4.090 120.006 115.700 0.359 0.000 2.632 46 S HA 0.994 5.557 4.470 0.155 0.000 0.289 46 S C -0.542 174.175 174.600 0.194 0.000 1.115 46 S CA -0.159 58.231 58.200 0.317 0.000 0.889 46 S CB 1.931 65.344 63.200 0.355 0.000 1.116 46 S HN 1.459 nan 8.310 nan 0.000 0.486 47 A N 0.973 123.903 122.820 0.184 0.000 2.435 47 A HA 0.857 5.270 4.320 0.155 0.000 0.304 47 A C -0.850 176.808 177.584 0.124 0.000 1.064 47 A CA -0.823 51.288 52.037 0.124 0.000 0.727 47 A CB 1.259 20.326 19.000 0.111 0.000 1.284 47 A HN 1.263 nan 8.150 nan 0.000 0.415 48 V N -0.223 119.752 119.914 0.102 0.000 2.656 48 V HA 0.864 5.077 4.120 0.155 0.000 0.307 48 V C -0.793 175.352 176.094 0.086 0.000 1.051 48 V CA -0.650 61.723 62.300 0.121 0.000 0.893 48 V CB 1.284 33.195 31.823 0.147 0.000 0.999 48 V HN 0.733 nan 8.190 nan 0.000 0.426 49 I N 3.515 124.132 120.570 0.078 0.000 2.545 49 I HA 0.703 4.966 4.170 0.155 0.000 0.292 49 I C 0.748 176.889 176.117 0.040 0.000 1.040 49 I CA -0.607 60.726 61.300 0.056 0.000 1.068 49 I CB 2.217 40.251 38.000 0.056 0.000 1.251 49 I HN 0.931 nan 8.210 nan 0.000 0.424 50 G N 6.640 115.464 108.800 0.039 0.000 2.356 50 G HA2 0.661 4.714 3.960 0.155 0.000 0.298 50 G HA3 0.661 4.714 3.960 0.155 0.000 0.298 50 G C -0.565 174.363 174.900 0.045 0.000 1.145 50 G CA -0.429 44.691 45.100 0.033 0.000 0.850 50 G HN 0.643 nan 8.290 nan 0.000 0.487 51 I N -0.093 120.504 120.570 0.045 0.000 2.646 51 I HA 0.892 5.155 4.170 0.155 0.000 0.299 51 I C -0.126 176.109 176.117 0.198 0.000 1.036 51 I CA -0.837 60.520 61.300 0.095 0.000 1.074 51 I CB 2.694 40.665 38.000 -0.048 0.000 1.258 51 I HN 0.554 nan 8.210 nan 0.000 0.430 52 T N 1.229 115.949 114.554 0.276 0.000 2.883 52 T HA 0.972 5.414 4.350 0.155 0.000 0.296 52 T C -0.140 174.692 174.700 0.220 0.000 1.117 52 T CA -0.207 62.029 62.100 0.227 0.000 1.006 52 T CB 1.812 70.755 68.868 0.125 0.000 1.191 52 T HN 1.565 nan 8.240 nan 0.000 0.508 53 G N 0.505 109.367 108.800 0.103 0.000 2.373 53 G HA2 0.152 4.205 3.960 0.155 0.000 0.250 53 G HA3 0.152 4.205 3.960 0.155 0.000 0.250 53 G C 0.129 175.030 174.900 0.001 0.000 1.304 53 G CA 0.420 45.519 45.100 -0.001 0.000 0.948 53 G HN 1.073 nan 8.290 nan 0.000 0.474 54 H N 0.768 119.747 119.070 -0.151 0.000 2.387 54 H HA 0.158 4.808 4.556 0.156 0.000 0.299 54 H C 0.703 175.985 175.328 -0.076 0.000 1.099 54 H CA 2.201 58.180 56.048 -0.115 0.000 1.315 54 H CB 0.143 29.815 29.762 -0.150 0.000 1.380 54 H HN 0.192 nan 8.280 nan 0.000 0.513 55 K N 1.058 121.321 120.400 -0.228 0.000 2.267 55 K HA 0.336 4.749 4.320 0.155 0.000 0.246 55 K C -0.756 175.960 176.600 0.193 0.000 0.954 55 K CA -0.843 55.399 56.287 -0.075 0.000 0.824 55 K CB 1.768 34.207 32.500 -0.102 0.000 1.167 55 K HN 0.286 nan 8.250 nan 0.000 0.431 56 N N 0.014 118.861 118.700 0.245 0.000 2.225 56 N HA 0.657 5.490 4.740 0.155 0.000 0.298 56 N C -0.312 175.312 175.510 0.189 0.000 1.076 56 N CA -0.476 52.714 53.050 0.233 0.000 0.792 56 N CB 2.456 41.015 38.487 0.119 0.000 1.498 56 N HN 0.778 nan 8.380 nan 0.000 0.474 57 G N -0.093 108.773 108.800 0.110 0.000 2.474 57 G HA2 0.467 4.520 3.960 0.155 0.000 0.234 57 G HA3 0.467 4.520 3.960 0.155 0.000 0.234 57 G C -1.661 173.189 174.900 -0.085 0.000 1.204 57 G CA -0.246 44.842 45.100 -0.019 0.000 0.939 57 G HN 0.444 nan 8.290 nan 0.000 0.491 58 S N -0.982 114.593 115.700 -0.208 0.000 2.588 58 S HA 0.753 5.316 4.470 0.155 0.000 0.275 58 S C -1.135 173.346 174.600 -0.197 0.000 1.130 58 S CA -0.455 57.594 58.200 -0.253 0.000 0.855 58 S CB 1.824 64.684 63.200 -0.568 0.000 1.116 58 S HN 0.613 nan 8.310 nan 0.000 0.472 59 I N 2.152 122.677 120.570 -0.074 0.000 2.545 59 I HA 0.596 4.859 4.170 0.155 0.000 0.292 59 I C -0.387 175.763 176.117 0.055 0.000 1.040 59 I CA -0.330 60.990 61.300 0.032 0.000 1.068 59 I CB 2.176 40.273 38.000 0.161 0.000 1.251 59 I HN 0.773 nan 8.210 nan 0.000 0.424 60 S N 4.695 120.457 115.700 0.103 0.000 2.588 60 S HA 0.851 5.414 4.470 0.155 0.000 0.275 60 S C -1.168 173.503 174.600 0.117 0.000 1.130 60 S CA -0.739 57.561 58.200 0.166 0.000 0.855 60 S CB 2.328 65.709 63.200 0.301 0.000 1.116 60 S HN 0.264 nan 8.310 nan 0.000 0.472 61 V N 1.277 121.250 119.914 0.099 0.000 2.577 61 V HA 0.673 4.886 4.120 0.155 0.000 0.303 61 V C -0.689 175.405 176.094 -0.000 0.000 1.042 61 V CA -0.430 61.872 62.300 0.003 0.000 0.872 61 V CB 1.855 33.646 31.823 -0.055 0.000 0.998 61 V HN 1.051 nan 8.190 nan 0.000 0.423 62 T N 5.275 119.784 114.554 -0.076 0.000 2.840 62 T HA 0.696 5.139 4.350 0.155 0.000 0.287 62 T C -0.877 173.790 174.700 -0.055 0.000 0.991 62 T CA -0.151 61.966 62.100 0.029 0.000 0.964 62 T CB 0.695 69.590 68.868 0.045 0.000 0.954 62 T HN 0.301 nan 8.240 nan 0.000 0.438 63 F N 2.003 122.028 119.950 0.125 0.000 2.492 63 F HA 0.503 5.115 4.527 0.142 0.000 0.327 63 F C 1.388 177.240 175.800 0.087 0.000 1.079 63 F CA -0.980 57.101 58.000 0.135 0.000 0.967 63 F CB 1.416 40.450 39.000 0.057 0.000 1.169 63 F HN 0.491 nan 8.300 nan 0.000 0.472 64 T N -1.258 113.469 114.554 0.288 0.000 2.898 64 T HA 0.128 4.571 4.350 0.155 0.000 0.301 64 T C 1.181 175.990 174.700 0.180 0.000 1.049 64 T CA -0.661 61.548 62.100 0.181 0.000 1.095 64 T CB 1.133 70.088 68.868 0.146 0.000 0.976 64 T HN 0.810 nan 8.240 nan 0.000 0.539 65 K N 0.952 121.420 120.400 0.113 0.000 2.032 65 K HA -0.185 4.228 4.320 0.155 0.000 0.209 65 K C 2.463 179.104 176.600 0.068 0.000 1.048 65 K CA 1.928 58.263 56.287 0.078 0.000 0.927 65 K CB -0.592 31.942 32.500 0.056 0.000 0.712 65 K HN 0.801 nan 8.250 nan 0.000 0.441 66 S N 0.161 115.914 115.700 0.089 0.000 2.399 66 S HA -0.185 4.378 4.470 0.155 0.000 0.231 66 S C 2.391 177.060 174.600 0.115 0.000 1.022 66 S CA 1.160 59.416 58.200 0.093 0.000 0.983 66 S CB -0.944 62.329 63.200 0.122 0.000 0.803 66 S HN 0.536 nan 8.310 nan 0.000 0.480 67 C N 1.958 121.363 119.300 0.174 0.000 2.446 67 C HA 0.245 4.798 4.460 0.155 0.000 0.277 67 C C 3.155 178.197 174.990 0.086 0.000 1.275 67 C CA 0.794 59.953 59.018 0.236 0.000 1.727 67 C CB -1.666 26.320 27.740 0.409 0.000 2.010 67 C HN 0.698 nan 8.230 nan 0.000 0.486 68 A N 0.221 123.035 122.820 -0.011 0.000 1.898 68 A HA -0.038 4.375 4.320 0.155 0.000 0.216 68 A C 2.058 179.519 177.584 -0.205 0.000 1.181 68 A CA 1.771 53.634 52.037 -0.291 0.000 0.620 68 A CB -0.673 18.174 19.000 -0.254 0.000 0.819 68 A HN 0.646 nan 8.150 nan 0.000 0.442 69 I N -0.172 120.333 120.570 -0.108 0.000 2.208 69 I HA -0.303 3.960 4.170 0.155 0.000 0.245 69 I C 2.943 178.976 176.117 -0.140 0.000 1.097 69 I CA 1.170 62.406 61.300 -0.107 0.000 1.363 69 I CB -0.281 37.677 38.000 -0.070 0.000 1.051 69 I HN 0.360 nan 8.210 nan 0.000 0.413 70 A N 0.478 123.206 122.820 -0.154 0.000 1.930 70 A HA -0.187 4.226 4.320 0.155 0.000 0.217 70 A C 2.245 179.746 177.584 -0.138 0.000 1.175 70 A CA 1.320 53.228 52.037 -0.215 0.000 0.627 70 A CB -0.721 18.101 19.000 -0.297 0.000 0.815 70 A HN 0.396 nan 8.150 nan 0.000 0.443 71 L N 0.012 121.155 121.223 -0.133 0.000 2.012 71 L HA -0.138 4.295 4.340 0.155 0.000 0.210 71 L C 2.347 179.121 176.870 -0.159 0.000 1.073 71 L CA 2.128 56.872 54.840 -0.160 0.000 0.748 71 L CB -0.493 41.380 42.059 -0.311 0.000 0.891 71 L HN 0.147 nan 8.230 nan 0.000 0.431 72 V N -0.302 119.506 119.914 -0.176 0.000 2.358 72 V HA -0.281 3.932 4.120 0.155 0.000 0.246 72 V C 2.584 178.616 176.094 -0.104 0.000 1.047 72 V CA 2.067 64.282 62.300 -0.141 0.000 1.035 72 V CB -0.727 31.013 31.823 -0.138 0.000 0.658 72 V HN 0.460 nan 8.190 nan 0.000 0.452 73 K N 0.372 120.709 120.400 -0.105 0.000 2.057 73 K HA -0.039 4.374 4.320 0.155 0.000 0.207 73 K C 1.411 177.970 176.600 -0.069 0.000 1.049 73 K CA 1.052 57.288 56.287 -0.086 0.000 0.931 73 K CB -0.559 31.880 32.500 -0.101 0.000 0.714 73 K HN 0.573 nan 8.250 nan 0.000 0.440 77 G N 1.025 109.803 108.800 -0.037 0.000 2.685 77 G HA2 -0.193 3.860 3.960 0.155 0.000 0.387 77 G HA3 -0.193 3.860 3.960 0.155 0.000 0.387 77 G C -0.672 174.207 174.900 -0.034 0.000 1.324 77 G CA 0.055 45.137 45.100 -0.031 0.000 0.878 77 G HN 0.074 nan 8.290 nan 0.000 0.527 78 D N 0.565 120.948 120.400 -0.028 0.000 2.340 78 D HA 0.377 5.109 4.640 0.155 0.000 0.220 78 D C 1.527 177.813 176.300 -0.024 0.000 1.039 78 D CA 1.364 55.347 54.000 -0.028 0.000 0.866 78 D CB 0.036 40.822 40.800 -0.024 0.000 0.913 78 D HN 0.852 nan 8.370 nan 0.000 0.523 79 D N 1.606 121.992 120.400 -0.023 0.000 2.619 79 D HA 0.349 5.082 4.640 0.155 0.000 0.224 79 D C 0.423 176.709 176.300 -0.024 0.000 1.133 79 D CA -0.324 53.664 54.000 -0.020 0.000 1.017 79 D CB -0.826 39.964 40.800 -0.017 0.000 1.077 79 D HN 0.316 nan 8.370 nan 0.000 0.503 80 I N -2.948 117.606 120.570 -0.026 0.000 2.478 80 I HA 0.475 4.737 4.170 0.155 0.000 0.287 80 I C 0.202 176.304 176.117 -0.026 0.000 1.042 80 I CA -0.938 60.345 61.300 -0.029 0.000 1.067 80 I CB 1.984 39.961 38.000 -0.037 0.000 1.233 80 I HN 0.021 nan 8.210 nan 0.000 0.431 81 Q N 2.061 121.847 119.800 -0.023 0.000 2.390 81 Q HA 0.037 4.470 4.340 0.155 0.000 0.216 81 Q C 0.392 176.380 176.000 -0.020 0.000 0.916 81 Q CA 0.862 56.653 55.803 -0.019 0.000 0.911 81 Q CB 0.216 28.945 28.738 -0.016 0.000 1.035 81 Q HN 0.844 nan 8.270 nan 0.000 0.541 82 D N 0.389 120.776 120.400 -0.022 0.000 2.639 82 D HA 0.139 4.872 4.640 0.155 0.000 0.233 82 D C 0.685 176.968 176.300 -0.028 0.000 1.161 82 D CA -0.285 53.702 54.000 -0.022 0.000 1.003 82 D CB 0.027 40.815 40.800 -0.021 0.000 1.034 82 D HN 0.151 nan 8.370 nan 0.000 0.514 83 I N 2.667 123.220 120.570 -0.029 0.000 2.264 83 I HA -0.225 4.038 4.170 0.155 0.000 0.248 83 I C 1.764 177.859 176.117 -0.037 0.000 1.111 83 I CA 0.962 62.240 61.300 -0.036 0.000 1.382 83 I CB -0.031 37.948 38.000 -0.034 0.000 1.060 83 I HN 0.350 nan 8.210 nan 0.000 0.418 84 L N 0.159 121.365 121.223 -0.028 0.000 1.976 84 L HA -0.220 4.213 4.340 0.155 0.000 0.209 84 L C 2.470 179.322 176.870 -0.030 0.000 1.071 84 L CA 2.103 56.928 54.840 -0.026 0.000 0.746 84 L CB -1.168 40.880 42.059 -0.018 0.000 0.890 84 L HN 0.339 nan 8.230 nan 0.000 0.432 85 Q N -0.530 119.253 119.800 -0.027 0.000 2.119 85 Q HA -0.180 4.253 4.340 0.155 0.000 0.201 85 Q C 1.810 177.789 176.000 -0.036 0.000 0.972 85 Q CA 1.823 57.609 55.803 -0.028 0.000 0.847 85 Q CB -0.260 28.464 28.738 -0.023 0.000 0.903 85 Q HN 0.561 nan 8.270 nan 0.000 0.433 86 D N -1.062 119.314 120.400 -0.040 0.000 2.117 86 D HA -0.117 4.616 4.640 0.155 0.000 0.197 86 D C 1.596 177.855 176.300 -0.069 0.000 0.987 86 D CA 1.733 55.703 54.000 -0.051 0.000 0.829 86 D CB -0.346 40.423 40.800 -0.051 0.000 0.961 86 D HN 0.280 nan 8.370 nan 0.000 0.460 87 T N 0.938 115.448 114.554 -0.072 0.000 2.746 87 T HA -0.106 4.337 4.350 0.155 0.000 0.267 87 T C 1.879 176.524 174.700 -0.092 0.000 1.039 87 T CA 1.027 63.068 62.100 -0.099 0.000 1.142 87 T CB 0.012 68.828 68.868 -0.087 0.000 0.866 87 T HN 0.179 nan 8.240 nan 0.000 0.444 88 K N 0.896 121.260 120.400 -0.060 0.000 2.002 88 K HA -0.124 4.288 4.320 0.155 0.000 0.209 88 K C 2.151 178.723 176.600 -0.046 0.000 1.048 88 K CA 1.615 57.876 56.287 -0.044 0.000 0.930 88 K CB -0.194 32.288 32.500 -0.030 0.000 0.714 88 K HN 0.234 nan 8.250 nan 0.000 0.438 89 D N 0.531 120.904 120.400 -0.046 0.000 2.117 89 D HA -0.118 4.615 4.640 0.155 0.000 0.197 89 D C 1.849 178.117 176.300 -0.053 0.000 0.987 89 D CA 1.281 55.257 54.000 -0.041 0.000 0.829 89 D CB -0.246 40.532 40.800 -0.036 0.000 0.961 89 D HN 0.219 nan 8.370 nan 0.000 0.460 90 A N 0.694 123.468 122.820 -0.077 0.000 1.858 90 A HA -0.138 4.275 4.320 0.155 0.000 0.216 90 A C 2.552 180.063 177.584 -0.122 0.000 1.190 90 A CA 1.368 53.343 52.037 -0.102 0.000 0.617 90 A CB -0.862 18.058 19.000 -0.134 0.000 0.827 90 A HN 0.134 nan 8.150 nan 0.000 0.443 91 V N 0.076 119.901 119.914 -0.149 0.000 2.332 91 V HA -0.200 4.013 4.120 0.155 0.000 0.248 91 V C 2.820 178.902 176.094 -0.021 0.000 1.055 91 V CA 2.019 64.240 62.300 -0.133 0.000 1.038 91 V CB -1.526 30.215 31.823 -0.137 0.000 0.651 91 V HN 0.633 nan 8.190 nan 0.000 0.450 92 G N -0.609 108.179 108.800 -0.019 0.000 2.446 92 G HA2 -0.251 3.802 3.960 0.155 0.000 0.217 92 G HA3 -0.251 3.802 3.960 0.155 0.000 0.217 92 G C 1.470 176.370 174.900 0.000 0.000 1.168 92 G CA 0.975 46.078 45.100 0.003 0.000 0.771 92 G HN 0.570 nan 8.290 nan 0.000 0.551 93 E N -0.246 119.943 120.200 -0.019 0.000 2.051 93 E HA -0.076 4.367 4.350 0.155 0.000 0.192 93 E C 2.750 179.340 176.600 -0.017 0.000 0.991 93 E CA 0.914 57.302 56.400 -0.020 0.000 0.799 93 E CB -0.179 29.502 29.700 -0.031 0.000 0.748 93 E HN 0.253 nan 8.360 nan 0.000 0.449 94 V N 1.167 121.066 119.914 -0.026 0.000 2.332 94 V HA -0.283 3.930 4.120 0.155 0.000 0.248 94 V C 2.275 178.376 176.094 0.012 0.000 1.055 94 V CA 2.242 64.531 62.300 -0.018 0.000 1.038 94 V CB -0.655 31.147 31.823 -0.035 0.000 0.651 94 V HN 0.375 nan 8.190 nan 0.000 0.450 95 T N -0.620 113.958 114.554 0.039 0.000 2.777 95 T HA -0.124 4.318 4.350 0.155 0.000 0.266 95 T C 1.151 175.874 174.700 0.040 0.000 1.040 95 T CA 0.836 62.971 62.100 0.059 0.000 1.141 95 T CB -0.375 68.546 68.868 0.087 0.000 0.868 95 T HN 0.548 nan 8.240 nan 0.000 0.444 99 S N 1.384 117.080 115.700 -0.007 0.000 2.359 99 S HA -0.128 4.435 4.470 0.155 0.000 0.224 99 S C 1.942 176.502 174.600 -0.068 0.000 1.035 99 S CA 2.372 60.562 58.200 -0.017 0.000 1.018 99 S CB -0.525 62.691 63.200 0.026 0.000 0.876 99 S HN 0.539 nan 8.310 nan 0.000 0.448 100 G N 0.432 109.204 108.800 -0.047 0.000 2.433 100 G HA2 -0.195 3.858 3.960 0.155 0.000 0.216 100 G HA3 -0.195 3.858 3.960 0.155 0.000 0.216 100 G C 1.533 176.386 174.900 -0.079 0.000 1.186 100 G CA 0.835 45.907 45.100 -0.047 0.000 0.779 100 G HN 0.613 nan 8.290 nan 0.000 0.543 101 Q N 0.059 119.800 119.800 -0.098 0.000 2.083 101 Q HA 0.065 4.498 4.340 0.155 0.000 0.198 101 Q C 3.048 178.926 176.000 -0.204 0.000 0.969 101 Q CA 1.004 56.735 55.803 -0.119 0.000 0.838 101 Q CB -0.215 28.465 28.738 -0.097 0.000 0.900 101 Q HN 0.469 nan 8.270 nan 0.000 0.436 102 A N 1.465 124.088 122.820 -0.329 0.000 1.902 102 A HA -0.195 4.218 4.320 0.155 0.000 0.217 102 A C 2.024 179.333 177.584 -0.458 0.000 1.181 102 A CA 1.257 52.920 52.037 -0.623 0.000 0.623 102 A CB -0.387 17.840 19.000 -1.289 0.000 0.818 102 A HN 0.203 nan 8.150 nan 0.000 0.443 103 R N -0.594 119.741 120.500 -0.275 0.000 2.115 103 R HA -0.040 4.393 4.340 0.155 0.000 0.230 103 R C 2.447 178.714 176.300 -0.055 0.000 1.111 103 R CA 1.023 57.067 56.100 -0.094 0.000 0.976 103 R CB -0.428 29.875 30.300 0.006 0.000 0.870 103 R HN 0.524 nan 8.270 nan 0.000 0.445 104 A N 0.784 123.556 122.820 -0.081 0.000 1.902 104 A HA -0.095 4.318 4.320 0.155 0.000 0.217 104 A C 2.371 179.916 177.584 -0.064 0.000 1.181 104 A CA 1.808 53.811 52.037 -0.057 0.000 0.623 104 A CB -1.094 17.872 19.000 -0.057 0.000 0.818 104 A HN 0.458 nan 8.150 nan 0.000 0.443 105 G N -0.269 108.468 108.800 -0.105 0.000 2.402 105 G HA2 -0.135 3.918 3.960 0.155 0.000 0.216 105 G HA3 -0.135 3.918 3.960 0.155 0.000 0.216 105 G C 1.560 176.421 174.900 -0.065 0.000 1.162 105 G CA 0.985 46.028 45.100 -0.095 0.000 0.777 105 G HN 0.423 nan 8.290 nan 0.000 0.539 106 L N 0.757 121.934 121.223 -0.077 0.000 2.042 106 L HA -0.089 4.344 4.340 0.155 0.000 0.210 106 L C 3.391 180.281 176.870 0.033 0.000 1.076 106 L CA 1.072 55.923 54.840 0.018 0.000 0.749 106 L CB -0.349 41.772 42.059 0.104 0.000 0.893 106 L HN 0.307 nan 8.230 nan 0.000 0.432 107 A N -0.576 122.252 122.820 0.014 0.000 1.933 107 A HA -0.122 4.291 4.320 0.155 0.000 0.218 107 A C 1.250 178.824 177.584 -0.016 0.000 1.175 107 A CA 0.790 52.822 52.037 -0.009 0.000 0.628 107 A CB -0.366 18.628 19.000 -0.010 0.000 0.814 107 A HN 0.406 nan 8.150 nan 0.000 0.444 113 F N 2.211 122.157 119.950 -0.007 0.000 2.540 113 F HA 0.777 5.399 4.527 0.158 0.000 0.317 113 F C 0.282 176.092 175.800 0.015 0.000 1.104 113 F CA -0.719 57.290 58.000 0.016 0.000 0.913 113 F CB 2.260 41.291 39.000 0.052 0.000 1.170 113 F HN 0.399 nan 8.300 nan 0.000 0.450 114 Q N 0.926 120.860 119.800 0.223 0.000 2.227 114 Q HA 0.664 5.097 4.340 0.155 0.000 0.245 114 Q C 0.027 176.113 176.000 0.143 0.000 0.926 114 Q CA -0.484 55.402 55.803 0.139 0.000 0.895 114 Q CB 1.748 30.541 28.738 0.092 0.000 1.230 114 Q HN 0.822 nan 8.270 nan 0.000 0.450 115 G N -0.081 108.774 108.800 0.092 0.000 2.482 115 G HA2 0.539 4.592 3.960 0.155 0.000 0.317 115 G HA3 0.539 4.592 3.960 0.155 0.000 0.317 115 G C -0.673 174.259 174.900 0.053 0.000 1.241 115 G CA -0.571 44.571 45.100 0.071 0.000 0.967 115 G HN 0.621 nan 8.290 nan 0.000 0.482 116 S N -0.124 115.606 115.700 0.049 0.000 2.661 116 S HA 0.660 5.223 4.470 0.155 0.000 0.265 116 S C 0.858 175.478 174.600 0.033 0.000 1.225 116 S CA 0.171 58.395 58.200 0.040 0.000 0.986 116 S CB 0.870 64.094 63.200 0.040 0.000 1.008 116 S HN 1.140 nan 8.310 nan 0.000 0.565 117 T N -0.594 113.977 114.554 0.028 0.000 2.868 117 T HA 0.533 4.976 4.350 0.155 0.000 0.292 117 T C -2.638 172.079 174.700 0.028 0.000 1.028 117 T CA -1.419 60.695 62.100 0.023 0.000 1.059 117 T CB 0.117 68.996 68.868 0.017 0.000 0.991 117 T HN 0.604 nan 8.240 nan 0.000 0.531 118 P HA 0.389 nan 4.420 nan 0.000 0.281 118 P C -1.009 176.307 177.300 0.027 0.000 1.249 118 P CA -0.705 62.415 63.100 0.033 0.000 0.810 118 P CB 0.812 32.532 31.700 0.034 0.000 1.008 119 S N 0.473 116.192 115.700 0.033 0.000 2.498 119 S HA 0.379 4.942 4.470 0.155 0.000 0.317 119 S C -0.168 174.445 174.600 0.021 0.000 1.090 119 S CA -0.663 57.550 58.200 0.021 0.000 1.089 119 S CB 0.983 64.195 63.200 0.020 0.000 0.997 119 S HN 0.170 nan 8.310 nan 0.000 0.470 120 V N 5.170 125.088 119.914 0.007 0.000 2.465 120 V HA 0.433 4.646 4.120 0.155 0.000 0.279 120 V C -0.088 175.987 176.094 -0.032 0.000 1.045 120 V CA -0.502 61.800 62.300 0.004 0.000 0.938 120 V CB 0.849 32.673 31.823 0.001 0.000 0.986 120 V HN 0.701 nan 8.190 nan 0.000 0.467 124 D N 0.927 121.401 120.400 0.123 0.000 2.458 124 D HA 0.427 5.159 4.640 0.155 0.000 0.243 124 D C 1.479 177.809 176.300 0.051 0.000 1.146 124 D CA 1.654 55.701 54.000 0.078 0.000 0.877 124 D CB 1.290 42.119 40.800 0.048 0.000 1.176 124 D HN 1.452 nan 8.370 nan 0.000 0.461 125 G N 2.135 110.925 108.800 -0.016 0.000 2.160 125 G HA2 -0.260 3.793 3.960 0.155 0.000 0.251 125 G HA3 -0.260 3.793 3.960 0.155 0.000 0.251 125 G C 0.469 175.345 174.900 -0.040 0.000 1.008 125 G CA 0.596 45.667 45.100 -0.048 0.000 0.724 125 G HN 0.887 nan 8.290 nan 0.000 0.514 126 H N -0.395 118.688 119.070 0.021 0.000 2.671 126 H HA 0.588 5.151 4.556 0.012 0.000 0.372 126 H C 0.419 175.751 175.328 0.007 0.000 1.227 126 H CA 0.606 56.661 56.048 0.013 0.000 1.426 126 H CB 0.803 30.575 29.762 0.015 0.000 1.480 126 H HN 0.501 nan 8.280 nan 0.000 0.611 127 T N 0.257 114.901 114.554 0.150 0.000 2.887 127 T HA 0.511 4.954 4.350 0.155 0.000 0.288 127 T C -0.203 174.567 174.700 0.117 0.000 1.021 127 T CA -1.085 61.058 62.100 0.072 0.000 1.000 127 T CB 1.458 70.337 68.868 0.018 0.000 1.034 127 T HN 0.465 nan 8.240 nan 0.000 0.467 128 I N 2.398 122.987 120.570 0.031 0.000 2.389 128 I HA 0.417 4.680 4.170 0.155 0.000 0.288 128 I C -0.206 175.786 176.117 -0.209 0.000 0.999 128 I CA -0.761 60.492 61.300 -0.077 0.000 1.129 128 I CB 1.278 39.220 38.000 -0.097 0.000 1.288 128 I HN 0.765 nan 8.210 nan 0.000 0.444 129 S N 5.752 121.319 115.700 -0.221 0.000 2.653 129 S HA 0.362 4.925 4.470 0.155 0.000 0.272 129 S C -0.281 174.202 174.600 -0.196 0.000 1.221 129 S CA -0.634 57.451 58.200 -0.191 0.000 1.149 129 S CB 0.348 63.502 63.200 -0.076 0.000 1.029 129 S HN 0.388 nan 8.310 nan 0.000 0.481 130 H N 1.357 120.419 119.070 -0.014 0.000 2.886 130 H HA 0.147 4.802 4.556 0.164 0.000 0.329 130 H C -0.114 175.196 175.328 -0.030 0.000 1.044 130 H CA -0.009 56.023 56.048 -0.025 0.000 1.456 130 H CB 0.469 30.202 29.762 -0.048 0.000 1.464 130 H HN 0.229 nan 8.280 nan 0.000 0.573 131 V N 4.365 124.335 119.914 0.094 0.000 2.294 131 V HA 0.248 4.461 4.120 0.155 0.000 0.272 131 V C 0.599 176.709 176.094 0.026 0.000 1.027 131 V CA -0.148 62.175 62.300 0.039 0.000 0.823 131 V CB 1.153 32.993 31.823 0.028 0.000 1.030 131 V HN 0.868 nan 8.190 nan 0.000 0.457 132 T N 3.306 117.862 114.554 0.004 0.000 2.889 132 T HA 0.336 4.779 4.350 0.155 0.000 0.315 132 T C 0.581 175.259 174.700 -0.036 0.000 1.291 132 T CA -0.636 61.450 62.100 -0.023 0.000 1.028 132 T CB 1.917 70.753 68.868 -0.054 0.000 1.235 132 T HN 0.571 nan 8.240 nan 0.000 0.491 133 K N 1.007 121.382 120.400 -0.042 0.000 2.365 133 K HA 0.168 4.580 4.320 0.155 0.000 0.199 133 K C 0.675 177.233 176.600 -0.070 0.000 1.045 133 K CA 0.386 56.647 56.287 -0.044 0.000 0.962 133 K CB 0.141 32.620 32.500 -0.034 0.000 0.759 133 K HN 0.346 nan 8.250 nan 0.000 0.469 134 S N 1.583 117.218 115.700 -0.109 0.000 2.646 134 S HA 0.284 4.846 4.470 0.155 0.000 0.276 134 S C -2.425 172.082 174.600 -0.155 0.000 1.222 134 S CA -1.381 56.721 58.200 -0.163 0.000 1.014 134 S CB 1.187 64.217 63.200 -0.284 0.000 0.991 134 S HN -0.071 nan 8.310 nan 0.000 0.533 135 P HA 0.313 nan 4.420 nan 0.000 0.272 135 P C -0.638 176.547 177.300 -0.191 0.000 1.230 135 P CA -0.149 62.872 63.100 -0.132 0.000 0.788 135 P CB 0.404 32.038 31.700 -0.109 0.000 0.949 139 I N 2.866 123.325 120.570 -0.185 0.000 2.497 139 I HA 0.422 4.685 4.170 0.155 0.000 0.284 139 I C -2.526 173.501 176.117 -0.150 0.000 1.060 139 I CA -1.919 59.280 61.300 -0.167 0.000 1.071 139 I CB 2.708 40.621 38.000 -0.146 0.000 1.216 139 I HN 0.416 nan 8.210 nan 0.000 0.442 140 P HA 0.344 nan 4.420 nan 0.000 0.278 140 P C -1.201 175.811 177.300 -0.480 0.000 1.238 140 P CA -0.047 62.938 63.100 -0.192 0.000 0.794 140 P CB 0.794 32.430 31.700 -0.106 0.000 0.955 141 F N 0.723 120.354 119.950 -0.533 0.000 2.563 141 F HA 0.475 5.093 4.527 0.153 0.000 0.316 141 F C 0.305 175.835 175.800 -0.450 0.000 1.076 141 F CA -0.857 56.769 58.000 -0.623 0.000 0.921 141 F CB 1.725 39.969 39.000 -1.260 0.000 1.209 141 F HN 0.019 nan 8.300 nan 0.000 0.462 142 L N 1.861 123.060 121.223 -0.040 0.000 2.334 142 L HA 0.739 5.172 4.340 0.155 0.000 0.273 142 L C -0.028 176.923 176.870 0.134 0.000 1.013 142 L CA -0.557 54.304 54.840 0.035 0.000 0.816 142 L CB 2.326 44.392 42.059 0.012 0.000 1.278 142 L HN 0.815 nan 8.230 nan 0.000 0.431 143 T N -2.762 111.900 114.554 0.179 0.000 2.888 143 T HA 0.304 4.747 4.350 0.155 0.000 0.288 143 T C 0.605 175.372 174.700 0.111 0.000 1.063 143 T CA -0.843 61.375 62.100 0.197 0.000 1.010 143 T CB 1.279 70.325 68.868 0.297 0.000 1.214 143 T HN 0.395 nan 8.240 nan 0.000 0.533 144 N N 0.293 119.035 118.700 0.070 0.000 2.364 144 N HA -0.077 4.756 4.740 0.155 0.000 0.183 144 N C 0.969 176.315 175.510 -0.273 0.000 1.022 144 N CA 1.032 54.021 53.050 -0.102 0.000 0.883 144 N CB -0.386 38.006 38.487 -0.158 0.000 0.965 144 N HN 0.609 nan 8.380 nan 0.000 0.438 145 H N -1.105 118.020 119.070 0.091 0.000 2.528 145 H HA 0.439 5.088 4.556 0.154 0.000 0.282 145 H C 1.148 176.540 175.328 0.107 0.000 1.097 145 H CA 0.395 56.493 56.048 0.085 0.000 1.121 145 H CB 0.750 30.555 29.762 0.072 0.000 1.590 145 H HN 0.185 nan 8.280 nan 0.000 0.553 146 G N 0.895 109.806 108.800 0.185 0.000 2.302 146 G HA2 -0.001 4.052 3.960 0.155 0.000 0.264 146 G HA3 -0.001 4.052 3.960 0.155 0.000 0.264 146 G C -1.664 173.353 174.900 0.194 0.000 1.335 146 G CA -0.948 44.256 45.100 0.172 0.000 0.982 146 G HN 0.136 nan 8.290 nan 0.000 0.473 147 E N -1.039 119.278 120.200 0.195 0.000 2.336 147 E HA 0.805 5.248 4.350 0.155 0.000 0.267 147 E C -0.764 175.993 176.600 0.263 0.000 0.906 147 E CA -0.679 55.817 56.400 0.160 0.000 0.781 147 E CB 2.260 31.995 29.700 0.058 0.000 1.261 147 E HN 0.937 nan 8.360 nan 0.000 0.436 148 F N -2.347 117.625 119.950 0.036 0.000 2.645 148 F HA 0.788 5.406 4.527 0.150 0.000 0.310 148 F C -0.985 174.785 175.800 -0.051 0.000 1.102 148 F CA -0.834 57.074 58.000 -0.152 0.000 0.952 148 F CB 1.704 40.332 39.000 -0.621 0.000 1.326 148 F HN 0.182 nan 8.300 nan 0.000 0.456 149 T N 2.271 116.854 114.554 0.049 0.000 2.841 149 T HA 0.589 5.032 4.350 0.155 0.000 0.285 149 T C -1.032 173.728 174.700 0.101 0.000 0.991 149 T CA -0.616 61.514 62.100 0.051 0.000 0.966 149 T CB 1.689 70.572 68.868 0.024 0.000 0.962 149 T HN 0.595 nan 8.240 nan 0.000 0.438 150 V N 4.022 124.033 119.914 0.162 0.000 2.439 150 V HA 0.437 4.650 4.120 0.155 0.000 0.282 150 V C 0.185 176.276 176.094 -0.004 0.000 1.039 150 V CA -0.563 61.810 62.300 0.122 0.000 0.913 150 V CB 1.324 33.284 31.823 0.229 0.000 0.983 150 V HN 0.833 nan 8.190 nan 0.000 0.460 151 E N 3.454 123.639 120.200 -0.026 0.000 2.299 151 E HA 0.677 5.120 4.350 0.155 0.000 0.265 151 E C -1.606 174.908 176.600 -0.143 0.000 0.911 151 E CA -0.670 55.688 56.400 -0.069 0.000 0.789 151 E CB 3.113 32.865 29.700 0.086 0.000 1.246 151 E HN 0.482 nan 8.360 nan 0.000 0.427 152 F N 2.006 121.710 119.950 -0.410 0.000 2.615 152 F HA 0.516 5.134 4.527 0.152 0.000 0.312 152 F C -1.554 174.056 175.800 -0.317 0.000 1.119 152 F CA -0.926 56.793 58.000 -0.469 0.000 0.979 152 F CB 0.882 39.388 39.000 -0.823 0.000 1.266 152 F HN 0.737 nan 8.300 nan 0.000 0.444 153 C N 3.966 122.825 119.300 -0.736 0.000 3.239 153 C HA 0.962 5.515 4.460 0.155 0.000 0.317 153 C C -1.408 173.191 174.990 -0.652 0.000 1.310 153 C CA -1.106 57.445 59.018 -0.779 0.000 1.371 153 C CB 0.922 28.404 27.740 -0.430 0.000 1.714 153 C HN 1.186 nan 8.230 nan 0.000 0.473 154 F N -0.296 119.349 119.950 -0.509 0.000 2.668 154 F HA 0.911 5.530 4.527 0.154 0.000 0.309 154 F C -0.825 174.901 175.800 -0.123 0.000 1.117 154 F CA -0.612 57.250 58.000 -0.230 0.000 0.951 154 F CB 1.142 40.131 39.000 -0.019 0.000 1.323 154 F HN 1.023 nan 8.300 nan 0.000 0.451 155 E N 0.000 120.312 120.200 0.186 0.000 2.725 155 E HA 0.000 4.443 4.350 0.155 0.000 0.291 155 E CA 0.000 56.453 56.400 0.088 0.000 0.976 155 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440