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 2bsz_1_B DATA FIRST_RESID 7 DATA SEQUENCE FDLDAYLARI GYTGPRNASL DTLKALHFAH PQAIPFENID PFLGRPVRLD DATA SEQUENCE LAALQDKIVL GGRGGYCFEH NLLFMHALKA LGFEVGGLAA RVLWGQSEDA DATA SEQUENCE ITARSHMLLR VELDGRTYIA DVGFGGLTLT APLLLEPGRE QKTPHEPFRI DATA SEQUENCE VEADDHFRLQ AAIGGDWRSL YRFDLQPQYE VDYSVTNYFL STSPTSHFLS DATA SEQUENCE SVIAARAAPD RRYALRGNRL SIHHXXXXTE QTEIATAADL ADTLQGLLGI DATA SEQUENCE IIPDRTAFEA KVRETKIV 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 7 F HA 0.000 nan 4.527 nan 0.000 0.279 7 F C 0.000 175.788 175.800 -0.021 0.000 0.967 7 F CA 0.000 57.955 58.000 -0.075 0.000 1.383 7 F CB 0.000 38.941 39.000 -0.099 0.000 1.145 8 D N 5.897 125.958 120.400 -0.565 0.000 2.453 8 D HA 0.117 4.757 4.640 -0.000 0.000 0.223 8 D C 0.894 176.896 176.300 -0.496 0.000 1.183 8 D CA -0.020 53.749 54.000 -0.385 0.000 0.933 8 D CB 0.987 41.632 40.800 -0.258 0.000 1.038 8 D HN 0.650 nan 8.370 nan 0.000 0.513 9 L N 4.086 125.218 121.223 -0.152 0.000 2.093 9 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 9 L C 1.358 178.300 176.870 0.120 0.000 1.085 9 L CA 1.717 56.627 54.840 0.117 0.000 0.755 9 L CB -0.212 42.015 42.059 0.280 0.000 0.904 9 L HN 0.246 nan 8.230 nan 0.000 0.435 10 D N 0.037 120.464 120.400 0.045 0.000 2.097 10 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 10 D C 2.212 178.518 176.300 0.010 0.000 0.989 10 D CA 1.655 55.680 54.000 0.041 0.000 0.827 10 D CB -0.227 40.582 40.800 0.014 0.000 0.966 10 D HN 0.483 nan 8.370 nan 0.000 0.456 11 A N 0.111 122.903 122.820 -0.046 0.000 1.902 11 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 11 A C 2.230 179.792 177.584 -0.035 0.000 1.181 11 A CA 1.489 53.490 52.037 -0.060 0.000 0.623 11 A CB -1.096 17.843 19.000 -0.103 0.000 0.818 11 A HN 0.376 nan 8.150 nan 0.000 0.443 12 Y N 0.682 120.897 120.300 -0.142 0.000 2.145 12 Y HA -0.150 4.400 4.550 -0.000 0.000 0.286 12 Y C 1.910 177.839 175.900 0.049 0.000 1.145 12 Y CA 1.870 59.944 58.100 -0.044 0.000 1.148 12 Y CB -0.337 38.140 38.460 0.028 0.000 0.981 12 Y HN 0.204 nan 8.280 nan 0.000 0.507 13 L N -0.085 121.145 121.223 0.011 0.000 2.083 13 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 13 L C 2.808 179.646 176.870 -0.053 0.000 1.083 13 L CA 1.059 55.892 54.840 -0.011 0.000 0.752 13 L CB -1.109 41.096 42.059 0.243 0.000 0.899 13 L HN 0.357 nan 8.230 nan 0.000 0.433 14 A N 0.442 123.236 122.820 -0.044 0.000 1.902 14 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 14 A C 2.364 179.887 177.584 -0.101 0.000 1.181 14 A CA 1.855 53.860 52.037 -0.054 0.000 0.623 14 A CB -0.499 18.477 19.000 -0.040 0.000 0.818 14 A HN 0.297 nan 8.150 nan 0.000 0.443 15 R N 0.793 121.201 120.500 -0.154 0.000 2.105 15 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 15 R C 1.685 177.857 176.300 -0.213 0.000 1.135 15 R CA 2.155 58.148 56.100 -0.179 0.000 0.967 15 R CB -0.763 29.422 30.300 -0.193 0.000 0.861 15 R HN 0.734 nan 8.270 nan 0.000 0.442 16 I N -3.749 116.645 120.570 -0.294 0.000 3.883 16 I HA 0.434 4.604 4.170 -0.000 0.000 0.326 16 I C 0.856 176.927 176.117 -0.077 0.000 1.283 16 I CA 0.449 61.615 61.300 -0.224 0.000 1.161 16 I CB 0.314 38.122 38.000 -0.319 0.000 1.012 16 I HN 0.224 nan 8.210 nan 0.000 0.421 17 G N 1.443 110.212 108.800 -0.051 0.000 2.198 17 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.257 17 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.257 17 G C -0.172 174.765 174.900 0.062 0.000 1.042 17 G CA 0.267 45.363 45.100 -0.006 0.000 0.791 17 G HN 0.621 nan 8.290 nan 0.000 0.502 18 Y N 0.627 120.902 120.300 -0.042 0.000 2.327 18 Y HA 0.571 5.121 4.550 -0.000 0.000 0.336 18 Y C 1.276 177.189 175.900 0.020 0.000 1.035 18 Y CA 0.328 58.434 58.100 0.010 0.000 1.165 18 Y CB 1.990 40.475 38.460 0.042 0.000 1.181 18 Y HN 0.162 nan 8.280 nan 0.000 0.494 19 T N 2.886 117.126 114.554 -0.525 0.000 3.040 19 T HA 0.350 4.700 4.350 -0.000 0.000 0.266 19 T C 0.622 175.045 174.700 -0.462 0.000 1.005 19 T CA 0.438 62.329 62.100 -0.348 0.000 0.906 19 T CB -0.592 68.169 68.868 -0.178 0.000 1.082 19 T HN 0.822 nan 8.240 nan 0.000 0.531 20 G N 1.890 110.106 108.800 -0.973 0.000 2.531 20 G HA2 0.620 4.580 3.960 -0.000 0.000 0.281 20 G HA3 0.620 4.580 3.960 -0.000 0.000 0.281 20 G C -2.641 172.125 174.900 -0.224 0.000 1.382 20 G CA -1.276 43.481 45.100 -0.572 0.000 1.045 20 G HN 0.249 nan 8.290 nan 0.000 0.533 21 P HA 0.284 nan 4.420 nan 0.000 0.271 21 P C -0.558 176.892 177.300 0.249 0.000 1.218 21 P CA -0.133 63.039 63.100 0.121 0.000 0.780 21 P CB 0.625 32.384 31.700 0.099 0.000 0.901 22 R N 2.072 122.676 120.500 0.174 0.000 3.301 22 R HA 0.257 4.597 4.340 -0.000 0.000 0.286 22 R C -0.047 176.303 176.300 0.082 0.000 1.386 22 R CA -0.459 55.748 56.100 0.178 0.000 1.607 22 R CB -0.319 30.078 30.300 0.162 0.000 1.305 22 R HN 0.589 nan 8.270 nan 0.000 0.637 23 N N -0.072 118.659 118.700 0.051 0.000 3.061 23 N HA 0.434 5.174 4.740 -0.000 0.000 0.346 23 N C -0.508 174.854 175.510 -0.248 0.000 1.392 23 N CA -0.999 52.010 53.050 -0.068 0.000 0.762 23 N CB 0.600 39.055 38.487 -0.053 0.000 1.367 23 N HN 0.054 nan 8.380 nan 0.000 0.607 24 A N -0.552 121.988 122.820 -0.467 0.000 3.219 24 A HA 0.517 4.837 4.320 -0.000 0.000 0.314 24 A C -0.308 176.910 177.584 -0.610 0.000 1.081 24 A CA -0.534 50.797 52.037 -1.177 0.000 0.995 24 A CB -1.251 17.023 19.000 -1.209 0.000 1.067 24 A HN 0.699 nan 8.150 nan 0.000 0.533 25 S N -0.583 115.012 115.700 -0.176 0.000 2.690 25 S HA 0.505 4.975 4.470 -0.000 0.000 0.291 25 S C 0.909 175.611 174.600 0.169 0.000 1.138 25 S CA -0.488 57.719 58.200 0.011 0.000 1.013 25 S CB 1.052 64.266 63.200 0.022 0.000 1.053 25 S HN 0.645 nan 8.310 nan 0.000 0.539 26 L N 1.094 122.365 121.223 0.080 0.000 2.043 26 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 26 L C 1.660 178.556 176.870 0.044 0.000 1.075 26 L CA 2.190 57.029 54.840 -0.002 0.000 0.752 26 L CB -1.243 40.777 42.059 -0.065 0.000 0.891 26 L HN 0.886 nan 8.230 nan 0.000 0.432 27 D N -1.365 119.081 120.400 0.075 0.000 2.116 27 D HA -0.197 4.443 4.640 -0.000 0.000 0.193 27 D C 2.057 178.444 176.300 0.145 0.000 0.998 27 D CA 1.992 56.050 54.000 0.097 0.000 0.836 27 D CB -0.122 40.737 40.800 0.097 0.000 0.951 27 D HN 0.380 nan 8.370 nan 0.000 0.449 28 T N 0.209 114.875 114.554 0.186 0.000 2.821 28 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 28 T C 1.777 176.563 174.700 0.144 0.000 1.046 28 T CA 0.491 62.723 62.100 0.221 0.000 1.139 28 T CB -0.260 68.773 68.868 0.274 0.000 0.871 28 T HN 0.043 nan 8.240 nan 0.000 0.454 29 L N 1.206 122.511 121.223 0.138 0.000 2.056 29 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 29 L C 2.187 179.095 176.870 0.063 0.000 1.078 29 L CA 1.812 56.617 54.840 -0.059 0.000 0.749 29 L CB -0.432 41.496 42.059 -0.219 0.000 0.901 29 L HN 0.065 nan 8.230 nan 0.000 0.433 30 K N -0.545 119.892 120.400 0.061 0.000 2.057 30 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 30 K C 2.074 178.786 176.600 0.188 0.000 1.049 30 K CA 1.359 57.699 56.287 0.088 0.000 0.931 30 K CB -0.394 32.130 32.500 0.040 0.000 0.714 30 K HN 0.487 nan 8.250 nan 0.000 0.440 31 A N 1.215 124.156 122.820 0.201 0.000 1.898 31 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 31 A C 2.100 179.836 177.584 0.254 0.000 1.181 31 A CA 1.113 53.322 52.037 0.287 0.000 0.620 31 A CB -0.516 18.715 19.000 0.385 0.000 0.819 31 A HN 0.134 nan 8.150 nan 0.000 0.442 32 L N -1.877 119.419 121.223 0.122 0.000 2.093 32 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 32 L C 2.533 179.612 176.870 0.348 0.000 1.085 32 L CA 1.653 56.596 54.840 0.172 0.000 0.755 32 L CB -0.696 41.442 42.059 0.130 0.000 0.904 32 L HN 0.567 nan 8.230 nan 0.000 0.435 33 H N -1.148 118.070 119.070 0.247 0.000 2.456 33 H HA -0.205 4.351 4.556 -0.000 0.000 0.296 33 H C 1.979 177.386 175.328 0.132 0.000 1.079 33 H CA 1.286 57.361 56.048 0.045 0.000 1.322 33 H CB 0.262 30.025 29.762 0.003 0.000 1.388 33 H HN 0.197 nan 8.280 nan 0.000 0.538 34 F N 0.225 120.292 119.950 0.195 0.000 2.179 34 F HA 0.135 4.662 4.527 -0.000 0.000 0.292 34 F C 2.387 178.280 175.800 0.155 0.000 1.089 34 F CA 1.010 59.110 58.000 0.165 0.000 1.295 34 F CB -0.873 38.217 39.000 0.149 0.000 1.041 34 F HN 0.188 nan 8.300 nan 0.000 0.487 35 A N -0.823 122.080 122.820 0.138 0.000 1.929 35 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 35 A C 2.315 179.929 177.584 0.049 0.000 1.176 35 A CA 1.568 53.615 52.037 0.017 0.000 0.628 35 A CB -1.236 17.838 19.000 0.124 0.000 0.816 35 A HN 0.576 nan 8.150 nan 0.000 0.444 36 H N 0.988 120.067 119.070 0.014 0.000 2.270 36 H HA -0.051 4.505 4.556 -0.000 0.000 0.299 36 H C -0.942 174.382 175.328 -0.007 0.000 1.077 36 H CA 2.081 58.141 56.048 0.019 0.000 1.294 36 H CB -1.175 28.625 29.762 0.062 0.000 1.371 36 H HN 0.284 nan 8.280 nan 0.000 0.491 37 P HA -0.052 nan 4.420 nan 0.000 0.225 37 P C 1.435 178.769 177.300 0.057 0.000 1.148 37 P CA 1.271 64.446 63.100 0.126 0.000 0.779 37 P CB -0.176 31.540 31.700 0.026 0.000 0.780 38 Q N -0.885 118.910 119.800 -0.009 0.000 2.137 38 Q HA 0.027 4.367 4.340 -0.000 0.000 0.198 38 Q C 2.055 178.040 176.000 -0.026 0.000 0.960 38 Q CA 1.427 57.200 55.803 -0.049 0.000 0.847 38 Q CB -0.330 28.296 28.738 -0.186 0.000 0.915 38 Q HN 0.205 nan 8.270 nan 0.000 0.448 39 A N 0.314 123.109 122.820 -0.041 0.000 1.956 39 A HA 0.138 4.458 4.320 -0.000 0.000 0.212 39 A C 0.985 178.537 177.584 -0.055 0.000 1.188 39 A CA 0.260 52.259 52.037 -0.063 0.000 0.675 39 A CB 0.365 19.299 19.000 -0.110 0.000 0.845 39 A HN 0.181 nan 8.150 nan 0.000 0.455 40 I N 2.133 122.686 120.570 -0.029 0.000 2.359 40 I HA 0.281 4.451 4.170 -0.000 0.000 0.284 40 I C -2.546 173.697 176.117 0.210 0.000 1.018 40 I CA -2.403 58.907 61.300 0.018 0.000 1.173 40 I CB 1.968 39.885 38.000 -0.137 0.000 1.326 40 I HN 0.060 nan 8.210 nan 0.000 0.462 41 P HA 0.037 nan 4.420 nan 0.000 0.275 41 P C -0.659 176.840 177.300 0.331 0.000 1.228 41 P CA -0.178 63.030 63.100 0.180 0.000 0.786 41 P CB 0.683 32.432 31.700 0.081 0.000 0.927 42 F N 2.835 122.873 119.950 0.147 0.000 2.467 42 F HA 0.227 4.754 4.527 -0.000 0.000 0.362 42 F C 0.322 176.194 175.800 0.119 0.000 1.090 42 F CA 0.482 58.581 58.000 0.166 0.000 1.202 42 F CB 0.490 39.475 39.000 -0.024 0.000 1.113 42 F HN 0.367 nan 8.300 nan 0.000 0.541 43 E N 2.921 122.970 120.200 -0.251 0.000 2.390 43 E HA 0.224 4.574 4.350 -0.000 0.000 0.280 43 E C -1.469 174.966 176.600 -0.275 0.000 0.992 43 E CA -1.031 55.294 56.400 -0.125 0.000 0.790 43 E CB 0.782 30.447 29.700 -0.059 0.000 1.248 43 E HN 0.415 nan 8.360 nan 0.000 0.447 44 N N 2.740 121.385 118.700 -0.092 0.000 2.467 44 N HA 0.099 4.839 4.740 -0.000 0.000 0.278 44 N C -0.010 175.496 175.510 -0.008 0.000 1.306 44 N CA -0.295 52.692 53.050 -0.104 0.000 0.905 44 N CB 0.033 38.630 38.487 0.182 0.000 1.236 44 N HN 0.493 nan 8.380 nan 0.000 0.509 45 I N 0.602 121.152 120.570 -0.033 0.000 2.179 45 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 45 I C 1.364 177.537 176.117 0.094 0.000 1.088 45 I CA 1.154 62.499 61.300 0.074 0.000 1.357 45 I CB -0.667 37.322 38.000 -0.017 0.000 1.051 45 I HN 0.123 nan 8.210 nan 0.000 0.409 46 D N 0.777 121.152 120.400 -0.041 0.000 2.078 46 D HA -0.108 4.532 4.640 -0.000 0.000 0.193 46 D C -0.376 175.896 176.300 -0.046 0.000 0.990 46 D CA 1.443 55.409 54.000 -0.057 0.000 0.827 46 D CB -1.572 39.158 40.800 -0.117 0.000 0.975 46 D HN 0.190 nan 8.370 nan 0.000 0.451 47 P HA -0.129 nan 4.420 nan 0.000 0.216 47 P C 1.444 178.786 177.300 0.069 0.000 1.150 47 P CA 0.792 63.862 63.100 -0.050 0.000 0.843 47 P CB -0.149 31.500 31.700 -0.086 0.000 0.787 48 F N -0.112 119.833 119.950 -0.008 0.000 2.234 48 F HA -0.036 4.491 4.527 -0.000 0.000 0.299 48 F C 1.460 177.274 175.800 0.024 0.000 1.087 48 F CA 1.316 59.337 58.000 0.035 0.000 1.340 48 F CB -0.523 38.532 39.000 0.092 0.000 1.031 48 F HN -0.243 nan 8.300 nan 0.000 0.500 49 L N -0.012 121.202 121.223 -0.015 0.000 2.791 49 L HA 0.320 4.660 4.340 -0.000 0.000 0.239 49 L C 1.389 178.204 176.870 -0.092 0.000 1.203 49 L CA 0.322 55.096 54.840 -0.109 0.000 1.002 49 L CB -0.604 41.479 42.059 0.041 0.000 1.295 49 L HN 0.301 nan 8.230 nan 0.000 0.504 50 G N 1.060 109.805 108.800 -0.092 0.000 2.283 50 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.280 50 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.280 50 G C 0.277 175.147 174.900 -0.050 0.000 1.029 50 G CA 0.102 45.157 45.100 -0.076 0.000 0.840 50 G HN 0.455 nan 8.290 nan 0.000 0.505 51 R N 0.115 120.591 120.500 -0.040 0.000 2.368 51 R HA 0.417 4.757 4.340 -0.000 0.000 0.302 51 R C -2.492 173.786 176.300 -0.037 0.000 1.002 51 R CA -1.931 54.150 56.100 -0.031 0.000 0.929 51 R CB 1.003 31.288 30.300 -0.025 0.000 1.073 51 R HN 0.062 nan 8.270 nan 0.000 0.464 52 P HA -0.023 nan 4.420 nan 0.000 0.266 52 P C -0.632 176.658 177.300 -0.017 0.000 1.195 52 P CA -0.072 63.026 63.100 -0.003 0.000 0.768 52 P CB 0.554 32.267 31.700 0.023 0.000 0.838 53 V N 5.281 125.189 119.914 -0.009 0.000 2.350 53 V HA 0.315 4.435 4.120 -0.000 0.000 0.276 53 V C 0.601 176.724 176.094 0.049 0.000 1.028 53 V CA -0.487 61.808 62.300 -0.008 0.000 0.860 53 V CB 0.773 32.575 31.823 -0.035 0.000 0.990 53 V HN 0.440 nan 8.190 nan 0.000 0.453 54 R N 4.650 125.175 120.500 0.041 0.000 2.474 54 R HA 0.535 4.875 4.340 -0.000 0.000 0.295 54 R C 0.202 176.545 176.300 0.071 0.000 0.980 54 R CA -0.520 55.613 56.100 0.056 0.000 0.934 54 R CB 1.963 32.288 30.300 0.041 0.000 1.101 54 R HN 0.631 nan 8.270 nan 0.000 0.469 55 L N 1.065 122.337 121.223 0.082 0.000 2.664 55 L HA 0.082 4.422 4.340 -0.000 0.000 0.233 55 L C 0.749 177.686 176.870 0.111 0.000 1.113 55 L CA -0.027 54.874 54.840 0.100 0.000 0.896 55 L CB -0.001 42.114 42.059 0.093 0.000 1.163 55 L HN 0.639 nan 8.230 nan 0.000 0.497 56 D N 0.616 121.070 120.400 0.089 0.000 2.399 56 D HA -0.072 4.568 4.640 -0.000 0.000 0.241 56 D C 1.235 177.587 176.300 0.087 0.000 1.133 56 D CA -0.377 53.676 54.000 0.088 0.000 0.890 56 D CB 2.229 43.064 40.800 0.057 0.000 1.201 56 D HN -0.110 nan 8.370 nan 0.000 0.432 57 L N 3.006 124.273 121.223 0.073 0.000 2.079 57 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 57 L C 2.397 179.285 176.870 0.030 0.000 1.081 57 L CA 2.269 57.122 54.840 0.022 0.000 0.752 57 L CB -1.050 40.884 42.059 -0.209 0.000 0.896 57 L HN 0.679 nan 8.230 nan 0.000 0.433 58 A N -0.574 122.255 122.820 0.016 0.000 1.877 58 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 58 A C 2.468 180.061 177.584 0.016 0.000 1.186 58 A CA 1.857 53.899 52.037 0.008 0.000 0.620 58 A CB -1.200 17.801 19.000 0.003 0.000 0.822 58 A HN 0.549 nan 8.150 nan 0.000 0.443 59 A N -0.321 122.514 122.820 0.025 0.000 1.902 59 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 59 A C 2.192 179.794 177.584 0.030 0.000 1.181 59 A CA 1.511 53.562 52.037 0.023 0.000 0.623 59 A CB -0.618 18.398 19.000 0.028 0.000 0.818 59 A HN 0.478 nan 8.150 nan 0.000 0.443 60 L N -1.006 120.251 121.223 0.057 0.000 2.017 60 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 60 L C 2.974 179.883 176.870 0.064 0.000 1.073 60 L CA 1.657 56.541 54.840 0.073 0.000 0.745 60 L CB -0.608 41.530 42.059 0.132 0.000 0.894 60 L HN 0.494 nan 8.230 nan 0.000 0.432 61 Q N -0.209 119.629 119.800 0.064 0.000 2.084 61 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 61 Q C 1.814 177.811 176.000 -0.005 0.000 0.978 61 Q CA 1.991 57.810 55.803 0.027 0.000 0.844 61 Q CB -0.106 28.616 28.738 -0.028 0.000 0.898 61 Q HN 0.507 nan 8.270 nan 0.000 0.426 62 D N 0.166 120.561 120.400 -0.008 0.000 2.123 62 D HA -0.159 4.481 4.640 -0.000 0.000 0.196 62 D C 1.837 178.124 176.300 -0.020 0.000 0.992 62 D CA 1.157 55.146 54.000 -0.017 0.000 0.833 62 D CB 0.131 40.924 40.800 -0.013 0.000 0.954 62 D HN 0.039 nan 8.370 nan 0.000 0.455 63 K N -0.129 120.261 120.400 -0.016 0.000 2.044 63 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 63 K C 1.875 178.452 176.600 -0.040 0.000 1.049 63 K CA 0.790 57.059 56.287 -0.030 0.000 0.945 63 K CB 0.095 32.575 32.500 -0.033 0.000 0.724 63 K HN 0.156 nan 8.250 nan 0.000 0.440 64 I N 0.099 120.652 120.570 -0.029 0.000 2.556 64 I HA -0.145 4.025 4.170 -0.000 0.000 0.251 64 I C 2.127 178.225 176.117 -0.032 0.000 1.105 64 I CA 0.238 61.513 61.300 -0.042 0.000 1.436 64 I CB 0.221 38.197 38.000 -0.041 0.000 1.139 64 I HN -0.101 nan 8.210 nan 0.000 0.438 65 V N 1.029 120.941 119.914 -0.004 0.000 2.273 65 V HA -0.166 3.953 4.120 -0.000 0.000 0.242 65 V C 2.214 178.284 176.094 -0.041 0.000 1.035 65 V CA 1.617 63.910 62.300 -0.013 0.000 1.013 65 V CB -0.376 31.451 31.823 0.007 0.000 0.652 65 V HN 0.283 nan 8.190 nan 0.000 0.452 66 L N 0.294 121.493 121.223 -0.039 0.000 2.102 66 L HA 0.118 4.458 4.340 -0.000 0.000 0.202 66 L C 2.601 179.446 176.870 -0.041 0.000 1.076 66 L CA 1.527 56.342 54.840 -0.042 0.000 0.761 66 L CB -1.163 40.872 42.059 -0.040 0.000 0.921 66 L HN 0.446 nan 8.230 nan 0.000 0.444 67 G N -0.734 108.043 108.800 -0.039 0.000 2.509 67 G HA2 0.068 4.028 3.960 -0.000 0.000 0.218 67 G HA3 0.068 4.028 3.960 -0.000 0.000 0.218 67 G C 1.317 176.188 174.900 -0.049 0.000 1.124 67 G CA 0.631 45.706 45.100 -0.041 0.000 0.776 67 G HN 0.574 nan 8.290 nan 0.000 0.547 68 G N -0.664 108.104 108.800 -0.054 0.000 2.143 68 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.248 68 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.248 68 G C 0.655 175.514 174.900 -0.068 0.000 0.991 68 G CA 0.476 45.539 45.100 -0.061 0.000 0.689 68 G HN 0.648 nan 8.290 nan 0.000 0.522 69 R N -0.428 120.029 120.500 -0.071 0.000 2.602 69 R HA 0.674 5.014 4.340 -0.000 0.000 0.237 69 R C 1.062 177.304 176.300 -0.097 0.000 1.219 69 R CA -0.009 56.042 56.100 -0.082 0.000 1.121 69 R CB 0.685 30.935 30.300 -0.083 0.000 1.408 69 R HN 0.271 nan 8.270 nan 0.000 0.559 70 G N -1.500 107.235 108.800 -0.108 0.000 3.122 70 G HA2 0.666 4.626 3.960 -0.000 0.000 0.180 70 G HA3 0.666 4.626 3.960 -0.000 0.000 0.180 70 G C -0.745 174.033 174.900 -0.205 0.000 1.279 70 G CA -0.187 44.830 45.100 -0.139 0.000 0.987 70 G HN 0.685 nan 8.290 nan 0.000 0.589 71 G N -2.094 106.559 108.800 -0.245 0.000 2.427 71 G HA2 0.543 4.503 3.960 -0.000 0.000 0.306 71 G HA3 0.543 4.503 3.960 -0.000 0.000 0.306 71 G C -1.007 173.720 174.900 -0.289 0.000 1.280 71 G CA -0.154 44.783 45.100 -0.271 0.000 0.837 71 G HN 1.083 nan 8.290 nan 0.000 0.482 72 Y N -1.939 118.072 120.300 -0.480 0.000 2.719 72 Y HA 0.443 4.993 4.550 -0.000 0.000 0.335 72 Y C 2.328 178.102 175.900 -0.211 0.000 1.198 72 Y CA -0.249 57.384 58.100 -0.778 0.000 1.274 72 Y CB 0.455 38.327 38.460 -0.980 0.000 1.500 72 Y HN 0.893 nan 8.280 nan 0.000 0.616 73 C N -0.564 118.607 119.300 -0.215 0.000 2.413 73 C HA -0.181 4.279 4.460 -0.000 0.000 0.276 73 C C 2.177 176.960 174.990 -0.346 0.000 1.248 73 C CA 0.604 59.498 59.018 -0.205 0.000 1.742 73 C CB -2.040 25.532 27.740 -0.279 0.000 2.017 73 C HN 0.788 nan 8.230 nan 0.000 0.481 74 F N 2.181 122.003 119.950 -0.215 0.000 2.259 74 F HA 0.066 4.593 4.527 -0.000 0.000 0.298 74 F C 2.579 178.318 175.800 -0.102 0.000 1.088 74 F CA 1.712 59.565 58.000 -0.245 0.000 1.358 74 F CB -0.859 38.028 39.000 -0.189 0.000 1.040 74 F HN 0.342 nan 8.300 nan 0.000 0.505 75 E N -0.844 119.462 120.200 0.178 0.000 2.072 75 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 75 E C 2.056 178.679 176.600 0.038 0.000 0.982 75 E CA 1.129 57.584 56.400 0.092 0.000 0.803 75 E CB -0.366 29.355 29.700 0.034 0.000 0.755 75 E HN 0.473 nan 8.360 nan 0.000 0.453 76 H N 0.850 119.960 119.070 0.067 0.000 2.293 76 H HA -0.045 4.511 4.556 -0.000 0.000 0.300 76 H C 1.754 177.087 175.328 0.009 0.000 1.082 76 H CA 1.614 57.724 56.048 0.104 0.000 1.308 76 H CB -0.097 29.695 29.762 0.049 0.000 1.375 76 H HN 0.195 nan 8.280 nan 0.000 0.495 77 N N 0.105 118.821 118.700 0.028 0.000 2.300 77 N HA -0.025 4.715 4.740 -0.000 0.000 0.179 77 N C 2.076 177.523 175.510 -0.105 0.000 1.016 77 N CA 0.123 53.119 53.050 -0.091 0.000 0.876 77 N CB 0.160 38.507 38.487 -0.234 0.000 0.979 77 N HN 0.122 nan 8.380 nan 0.000 0.432 78 L N 0.291 121.446 121.223 -0.114 0.000 2.046 78 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 78 L C 2.176 178.992 176.870 -0.089 0.000 1.077 78 L CA 0.687 55.441 54.840 -0.143 0.000 0.747 78 L CB -0.317 41.711 42.059 -0.051 0.000 0.896 78 L HN 0.247 nan 8.230 nan 0.000 0.432 79 L N -0.853 120.413 121.223 0.071 0.000 2.017 79 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 79 L C 2.354 179.211 176.870 -0.023 0.000 1.073 79 L CA 1.715 56.637 54.840 0.138 0.000 0.745 79 L CB -0.679 41.534 42.059 0.256 0.000 0.894 79 L HN 0.057 nan 8.230 nan 0.000 0.432 80 F N -0.276 119.603 119.950 -0.119 0.000 2.095 80 F HA -0.306 4.221 4.527 0.000 0.000 0.298 80 F C 2.555 178.159 175.800 -0.326 0.000 1.104 80 F CA 2.239 60.099 58.000 -0.234 0.000 1.232 80 F CB -0.352 38.460 39.000 -0.314 0.000 0.987 80 F HN 0.217 nan 8.300 nan 0.000 0.475 81 M N -0.841 118.604 119.600 -0.258 0.000 2.080 81 M HA -0.284 4.196 4.480 -0.000 0.000 0.260 81 M C 2.403 178.422 176.300 -0.468 0.000 1.068 81 M CA 1.948 57.027 55.300 -0.368 0.000 1.109 81 M CB -0.599 31.797 32.600 -0.340 0.000 1.342 81 M HN 0.125 nan 8.290 nan 0.000 0.405 82 H N -0.053 118.731 119.070 -0.476 0.000 2.352 82 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 82 H C 2.151 176.784 175.328 -1.157 0.000 1.097 82 H CA 1.900 57.485 56.048 -0.771 0.000 1.311 82 H CB -0.696 28.545 29.762 -0.869 0.000 1.377 82 H HN 0.573 nan 8.280 nan 0.000 0.504 83 A N 0.976 123.162 122.820 -1.057 0.000 1.902 83 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 83 A C 2.777 180.102 177.584 -0.431 0.000 1.181 83 A CA 1.026 52.599 52.037 -0.774 0.000 0.623 83 A CB -0.817 17.661 19.000 -0.870 0.000 0.818 83 A HN 0.286 nan 8.150 nan 0.000 0.443 84 L N -0.880 120.024 121.223 -0.531 0.000 2.056 84 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 84 L C 2.600 179.456 176.870 -0.024 0.000 1.078 84 L CA 1.650 56.287 54.840 -0.337 0.000 0.749 84 L CB -0.457 41.226 42.059 -0.626 0.000 0.901 84 L HN 0.382 nan 8.230 nan 0.000 0.433 85 K N 0.012 120.324 120.400 -0.147 0.000 2.103 85 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 85 K C 2.161 178.737 176.600 -0.040 0.000 1.048 85 K CA 1.432 57.677 56.287 -0.069 0.000 0.930 85 K CB -0.203 32.236 32.500 -0.100 0.000 0.716 85 K HN 0.290 nan 8.250 nan 0.000 0.444 86 A N 0.846 123.617 122.820 -0.082 0.000 1.969 86 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 86 A C 1.874 179.488 177.584 0.050 0.000 1.169 86 A CA 1.100 53.144 52.037 0.011 0.000 0.635 86 A CB -0.329 18.729 19.000 0.096 0.000 0.810 86 A HN 0.186 nan 8.150 nan 0.000 0.445 87 L N -1.576 119.682 121.223 0.060 0.000 2.591 87 L HA 0.193 4.533 4.340 -0.000 0.000 0.228 87 L C 1.641 178.470 176.870 -0.067 0.000 1.133 87 L CA 0.595 55.472 54.840 0.061 0.000 0.880 87 L CB 0.002 42.170 42.059 0.181 0.000 1.033 87 L HN 0.588 nan 8.230 nan 0.000 0.450 88 G N -0.658 108.110 108.800 -0.054 0.000 2.176 88 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.232 88 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.232 88 G C 0.133 174.922 174.900 -0.184 0.000 0.986 88 G CA -0.594 44.428 45.100 -0.130 0.000 0.643 88 G HN 0.134 nan 8.290 nan 0.000 0.522 89 F N 1.210 121.113 119.950 -0.078 0.000 2.459 89 F HA 0.474 5.001 4.527 0.000 0.000 0.346 89 F C 1.088 176.850 175.800 -0.064 0.000 1.128 89 F CA -0.029 57.924 58.000 -0.078 0.000 1.268 89 F CB 0.746 39.674 39.000 -0.120 0.000 1.161 89 F HN 0.101 nan 8.300 nan 0.000 0.583 90 E N 2.159 122.449 120.200 0.150 0.000 2.152 90 E HA 0.446 4.796 4.350 -0.000 0.000 0.285 90 E C -1.376 175.275 176.600 0.084 0.000 1.043 90 E CA -0.403 56.050 56.400 0.089 0.000 0.839 90 E CB 1.140 30.883 29.700 0.072 0.000 1.069 90 E HN 0.469 nan 8.360 nan 0.000 0.399 91 V N 3.379 123.315 119.914 0.037 0.000 2.971 91 V HA 0.886 5.006 4.120 -0.000 0.000 0.309 91 V C -0.682 175.402 176.094 -0.017 0.000 1.130 91 V CA -0.029 62.267 62.300 -0.006 0.000 0.964 91 V CB 2.012 33.792 31.823 -0.071 0.000 1.029 91 V HN 0.688 nan 8.190 nan 0.000 0.427 92 G N 2.730 111.514 108.800 -0.027 0.000 2.660 92 G HA2 0.683 4.643 3.960 -0.000 0.000 0.294 92 G HA3 0.683 4.643 3.960 -0.000 0.000 0.294 92 G C -0.342 174.525 174.900 -0.055 0.000 1.369 92 G CA -0.285 44.792 45.100 -0.039 0.000 0.912 92 G HN 1.311 nan 8.290 nan 0.000 0.479 93 G N -0.814 107.948 108.800 -0.063 0.000 2.420 93 G HA2 0.576 4.536 3.960 -0.000 0.000 0.284 93 G HA3 0.576 4.536 3.960 -0.000 0.000 0.284 93 G C -0.336 174.558 174.900 -0.011 0.000 1.177 93 G CA -0.335 44.778 45.100 0.022 0.000 0.841 93 G HN 0.578 nan 8.290 nan 0.000 0.527 94 L N 0.309 121.549 121.223 0.029 0.000 2.283 94 L HA 0.855 5.195 4.340 -0.000 0.000 0.259 94 L C 0.252 177.161 176.870 0.065 0.000 1.027 94 L CA -1.199 53.645 54.840 0.008 0.000 0.828 94 L CB 2.248 44.266 42.059 -0.069 0.000 1.380 94 L HN 0.655 nan 8.230 nan 0.000 0.425 95 A N 0.466 123.326 122.820 0.066 0.000 2.454 95 A HA 0.974 5.294 4.320 -0.000 0.000 0.302 95 A C -1.319 176.320 177.584 0.090 0.000 1.079 95 A CA -0.369 51.721 52.037 0.089 0.000 0.731 95 A CB 1.962 21.035 19.000 0.121 0.000 1.299 95 A HN 0.785 nan 8.150 nan 0.000 0.413 96 A N 0.919 123.774 122.820 0.058 0.000 2.515 96 A HA 0.764 5.084 4.320 -0.000 0.000 0.298 96 A C -0.631 177.053 177.584 0.167 0.000 1.059 96 A CA -0.760 51.358 52.037 0.135 0.000 0.698 96 A CB 1.143 20.106 19.000 -0.060 0.000 1.289 96 A HN 0.808 nan 8.150 nan 0.000 0.404 97 R N 0.837 121.456 120.500 0.200 0.000 2.308 97 R HA 0.488 4.828 4.340 -0.000 0.000 0.305 97 R C -0.747 175.699 176.300 0.244 0.000 1.053 97 R CA -0.533 55.678 56.100 0.185 0.000 0.957 97 R CB 1.331 31.700 30.300 0.115 0.000 1.022 97 R HN 0.417 nan 8.270 nan 0.000 0.461 98 V N 5.110 125.186 119.914 0.270 0.000 2.583 98 V HA 0.069 4.189 4.120 -0.000 0.000 0.287 98 V C 1.127 177.392 176.094 0.284 0.000 1.051 98 V CA 0.090 62.594 62.300 0.340 0.000 1.010 98 V CB 1.230 33.307 31.823 0.424 0.000 0.988 98 V HN 0.771 nan 8.190 nan 0.000 0.478 99 L N 3.272 124.676 121.223 0.302 0.000 2.642 99 L HA 0.224 4.564 4.340 -0.000 0.000 0.233 99 L C 0.981 178.008 176.870 0.263 0.000 1.077 99 L CA -0.036 54.937 54.840 0.221 0.000 0.879 99 L CB 0.226 42.388 42.059 0.172 0.000 1.151 99 L HN 0.626 nan 8.230 nan 0.000 0.495 100 W N 3.235 124.640 121.300 0.175 0.000 2.343 100 W HA 0.230 4.890 4.660 0.000 0.000 0.337 100 W C 0.757 177.336 176.519 0.099 0.000 1.320 100 W CA 1.926 59.377 57.345 0.176 0.000 1.290 100 W CB 0.211 29.902 29.460 0.385 0.000 1.206 100 W HN 0.283 nan 8.180 nan 0.000 0.565 101 G N 3.995 112.595 108.800 -0.333 0.000 2.693 101 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.226 101 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.226 101 G C -1.156 173.683 174.900 -0.101 0.000 1.354 101 G CA -0.247 44.713 45.100 -0.234 0.000 0.873 101 G HN 0.687 nan 8.290 nan 0.000 0.562 102 Q N -0.807 118.944 119.800 -0.081 0.000 2.342 102 Q HA 0.749 5.089 4.340 -0.000 0.000 0.267 102 Q C -0.101 175.883 176.000 -0.026 0.000 1.038 102 Q CA 0.164 55.938 55.803 -0.049 0.000 0.832 102 Q CB 1.936 30.640 28.738 -0.058 0.000 1.323 102 Q HN 1.140 nan 8.270 nan 0.000 0.448 103 S N 1.382 117.081 115.700 -0.001 0.000 2.570 103 S HA 0.345 4.815 4.470 -0.000 0.000 0.286 103 S C -0.142 174.470 174.600 0.021 0.000 1.099 103 S CA -0.499 57.712 58.200 0.017 0.000 0.913 103 S CB 1.036 64.266 63.200 0.050 0.000 1.085 103 S HN 0.703 nan 8.310 nan 0.000 0.480 104 E N 0.908 121.126 120.200 0.030 0.000 2.427 104 E HA 0.021 4.371 4.350 -0.000 0.000 0.196 104 E C -0.533 176.090 176.600 0.038 0.000 1.028 104 E CA 0.440 56.859 56.400 0.032 0.000 0.864 104 E CB 0.071 29.793 29.700 0.037 0.000 0.813 104 E HN 0.538 nan 8.360 nan 0.000 0.514 105 D N 0.028 120.456 120.400 0.048 0.000 2.210 105 D HA 0.189 4.829 4.640 -0.000 0.000 0.249 105 D C 0.569 176.891 176.300 0.036 0.000 1.078 105 D CA -0.098 53.929 54.000 0.046 0.000 0.875 105 D CB 1.770 42.606 40.800 0.060 0.000 1.175 105 D HN -0.046 nan 8.370 nan 0.000 0.440 106 A N 2.763 125.599 122.820 0.028 0.000 1.968 106 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 106 A C 1.009 178.605 177.584 0.020 0.000 1.169 106 A CA 0.701 52.751 52.037 0.021 0.000 0.638 106 A CB -0.057 18.952 19.000 0.016 0.000 0.812 106 A HN 0.590 nan 8.150 nan 0.000 0.446 107 I N 1.141 121.724 120.570 0.022 0.000 2.389 107 I HA 0.254 4.424 4.170 -0.000 0.000 0.288 107 I C 0.204 176.344 176.117 0.039 0.000 0.999 107 I CA -0.498 60.813 61.300 0.019 0.000 1.129 107 I CB 2.114 40.119 38.000 0.008 0.000 1.288 107 I HN 0.193 nan 8.210 nan 0.000 0.444 108 T N 2.724 117.312 114.554 0.056 0.000 2.902 108 T HA 0.736 5.086 4.350 -0.000 0.000 0.280 108 T C 0.300 175.052 174.700 0.086 0.000 0.992 108 T CA -0.867 61.287 62.100 0.089 0.000 1.015 108 T CB 1.569 70.513 68.868 0.127 0.000 1.044 108 T HN 0.593 nan 8.240 nan 0.000 0.520 109 A N 1.145 124.026 122.820 0.101 0.000 2.425 109 A HA 0.335 4.655 4.320 -0.000 0.000 0.242 109 A C 0.809 178.466 177.584 0.123 0.000 1.077 109 A CA -0.626 51.457 52.037 0.077 0.000 0.781 109 A CB -0.161 18.869 19.000 0.050 0.000 1.020 109 A HN 0.840 nan 8.150 nan 0.000 0.494 110 R N 1.803 122.366 120.500 0.105 0.000 3.572 110 R HA 0.036 4.376 4.340 -0.000 0.000 0.186 110 R C 0.905 177.328 176.300 0.205 0.000 1.727 110 R CA 0.611 56.796 56.100 0.141 0.000 1.267 110 R CB -0.274 30.091 30.300 0.108 0.000 1.318 110 R HN 0.823 nan 8.270 nan 0.000 0.718 111 S N -0.987 114.863 115.700 0.250 0.000 2.528 111 S HA -0.043 4.426 4.470 -0.000 0.000 0.219 111 S C 0.506 175.267 174.600 0.268 0.000 0.985 111 S CA 0.007 58.403 58.200 0.328 0.000 0.914 111 S CB 0.010 63.436 63.200 0.377 0.000 0.776 111 S HN 0.572 nan 8.310 nan 0.000 0.526 112 H N 0.974 120.076 119.070 0.054 0.000 2.569 112 H HA 0.693 5.249 4.556 0.000 0.000 0.357 112 H C -0.726 174.498 175.328 -0.173 0.000 1.153 112 H CA -0.989 54.962 56.048 -0.162 0.000 1.193 112 H CB 1.565 31.238 29.762 -0.148 0.000 1.602 112 H HN 0.278 nan 8.280 nan 0.000 0.523 113 M N 6.427 125.414 119.600 -1.021 0.000 2.404 113 M HA 0.501 4.981 4.480 -0.000 0.000 0.338 113 M C -1.666 174.066 176.300 -0.947 0.000 1.150 113 M CA -0.744 54.144 55.300 -0.687 0.000 1.016 113 M CB 1.055 33.266 32.600 -0.648 0.000 1.672 113 M HN 0.694 nan 8.290 nan 0.000 0.448 114 L N 1.996 122.891 121.223 -0.548 0.000 2.357 114 L HA 0.785 5.125 4.340 -0.000 0.000 0.244 114 L C -2.048 174.666 176.870 -0.259 0.000 1.115 114 L CA -1.156 53.428 54.840 -0.427 0.000 0.919 114 L CB 1.854 43.652 42.059 -0.435 0.000 1.532 114 L HN 0.709 nan 8.230 nan 0.000 0.416 115 L N 0.862 121.970 121.223 -0.191 0.000 2.354 115 L HA 0.673 5.013 4.340 -0.000 0.000 0.264 115 L C -0.709 176.105 176.870 -0.094 0.000 1.008 115 L CA -0.653 54.117 54.840 -0.116 0.000 0.819 115 L CB 2.148 44.164 42.059 -0.072 0.000 1.339 115 L HN 0.715 nan 8.230 nan 0.000 0.420 116 R N 1.607 122.073 120.500 -0.056 0.000 2.445 116 R HA 0.761 5.101 4.340 -0.000 0.000 0.308 116 R C -1.978 174.330 176.300 0.014 0.000 0.961 116 R CA -0.470 55.622 56.100 -0.014 0.000 0.862 116 R CB 1.948 32.249 30.300 0.002 0.000 1.144 116 R HN 0.416 nan 8.270 nan 0.000 0.447 117 V N 3.880 123.831 119.914 0.063 0.000 2.483 117 V HA 0.286 4.406 4.120 -0.000 0.000 0.297 117 V C -0.696 175.502 176.094 0.173 0.000 1.027 117 V CA -0.870 61.484 62.300 0.089 0.000 0.855 117 V CB 1.812 33.655 31.823 0.034 0.000 0.995 117 V HN 0.791 nan 8.190 nan 0.000 0.424 118 E N 4.442 124.732 120.200 0.150 0.000 2.081 118 E HA 0.549 4.899 4.350 -0.000 0.000 0.281 118 E C -1.100 175.611 176.600 0.186 0.000 0.986 118 E CA -0.475 56.019 56.400 0.155 0.000 0.796 118 E CB 2.157 31.916 29.700 0.098 0.000 1.085 118 E HN 0.405 nan 8.360 nan 0.000 0.398 119 L N 2.909 124.281 121.223 0.248 0.000 2.436 119 L HA 0.287 4.627 4.340 -0.000 0.000 0.268 119 L C -0.675 176.322 176.870 0.212 0.000 0.974 119 L CA -0.190 54.783 54.840 0.221 0.000 0.826 119 L CB 1.496 43.680 42.059 0.209 0.000 1.291 119 L HN 0.345 nan 8.230 nan 0.000 0.406 120 D N 4.077 124.552 120.400 0.125 0.000 2.737 120 D HA -0.202 4.438 4.640 -0.000 0.000 0.233 120 D C 1.151 177.502 176.300 0.084 0.000 1.155 120 D CA 1.573 55.631 54.000 0.096 0.000 0.667 120 D CB -1.117 39.751 40.800 0.112 0.000 1.060 120 D HN 1.226 nan 8.370 nan 0.000 0.427 121 G N -0.744 108.100 108.800 0.074 0.000 2.189 121 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.267 121 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.267 121 G C 0.382 175.309 174.900 0.045 0.000 0.975 121 G CA 0.777 45.909 45.100 0.053 0.000 0.644 121 G HN 0.547 nan 8.290 nan 0.000 0.537 122 R N -0.256 120.286 120.500 0.070 0.000 2.787 122 R HA 0.605 4.945 4.340 -0.000 0.000 0.271 122 R C -0.765 175.531 176.300 -0.007 0.000 0.993 122 R CA -0.523 55.572 56.100 -0.009 0.000 0.993 122 R CB 1.306 31.561 30.300 -0.075 0.000 1.155 122 R HN 0.113 nan 8.270 nan 0.000 0.486 123 T N 2.372 116.846 114.554 -0.133 0.000 2.749 123 T HA 0.398 4.748 4.350 -0.000 0.000 0.287 123 T C -0.879 173.668 174.700 -0.254 0.000 0.970 123 T CA -0.233 61.816 62.100 -0.085 0.000 0.980 123 T CB 0.216 69.044 68.868 -0.067 0.000 0.924 123 T HN 0.269 nan 8.240 nan 0.000 0.456 124 Y N 2.100 122.390 120.300 -0.018 0.000 2.487 124 Y HA 0.650 5.200 4.550 -0.000 0.000 0.337 124 Y C 0.583 176.452 175.900 -0.051 0.000 1.076 124 Y CA -1.515 56.564 58.100 -0.034 0.000 1.115 124 Y CB 1.151 39.599 38.460 -0.021 0.000 1.235 124 Y HN 0.573 nan 8.280 nan 0.000 0.468 125 I N 0.375 120.996 120.570 0.083 0.000 2.577 125 I HA 0.981 5.151 4.170 -0.000 0.000 0.305 125 I C -0.678 175.462 176.117 0.039 0.000 0.986 125 I CA -0.777 60.525 61.300 0.002 0.000 1.189 125 I CB 1.825 39.760 38.000 -0.109 0.000 1.355 125 I HN 0.566 nan 8.210 nan 0.000 0.476 126 A N 3.198 126.041 122.820 0.038 0.000 2.435 126 A HA 0.737 5.057 4.320 -0.000 0.000 0.304 126 A C -1.535 176.086 177.584 0.061 0.000 1.064 126 A CA -0.342 51.798 52.037 0.172 0.000 0.727 126 A CB 1.580 20.716 19.000 0.226 0.000 1.284 126 A HN 0.799 nan 8.150 nan 0.000 0.415 127 D N 1.290 121.748 120.400 0.097 0.000 2.333 127 D HA 0.234 4.874 4.640 -0.000 0.000 0.225 127 D C -0.184 175.956 176.300 -0.266 0.000 1.345 127 D CA 0.056 53.995 54.000 -0.102 0.000 0.971 127 D CB 1.237 42.067 40.800 0.050 0.000 1.451 127 D HN 0.733 nan 8.370 nan 0.000 0.561 128 V N 1.876 121.429 119.914 -0.600 0.000 3.342 128 V HA 0.616 4.736 4.120 -0.000 0.000 0.322 128 V C 1.089 176.924 176.094 -0.431 0.000 1.370 128 V CA 0.646 62.522 62.300 -0.707 0.000 1.170 128 V CB 0.645 31.652 31.823 -1.360 0.000 1.101 128 V HN 0.480 nan 8.190 nan 0.000 0.442 129 G N -0.615 108.069 108.800 -0.193 0.000 3.695 129 G HA2 0.242 4.202 3.960 -0.000 0.000 0.277 129 G HA3 0.242 4.202 3.960 -0.000 0.000 0.277 129 G C -0.254 174.767 174.900 0.203 0.000 1.001 129 G CA -0.147 44.920 45.100 -0.054 0.000 0.837 129 G HN 0.359 nan 8.290 nan 0.000 0.492 130 F N 2.593 122.494 119.950 -0.082 0.000 2.413 130 F HA 0.533 5.060 4.527 -0.000 0.000 0.359 130 F C 1.354 176.772 175.800 -0.637 0.000 1.122 130 F CA -0.824 56.990 58.000 -0.311 0.000 1.160 130 F CB 1.426 40.261 39.000 -0.276 0.000 1.146 130 F HN -0.044 nan 8.300 nan 0.000 0.514 131 G N 3.891 111.663 108.800 -1.712 0.000 2.422 131 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 131 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 131 G C 1.681 175.776 174.900 -1.343 0.000 1.146 131 G CA 0.647 44.392 45.100 -2.259 0.000 0.769 131 G HN 0.897 nan 8.290 nan 0.000 0.547 132 G N -0.469 107.318 108.800 -1.688 0.000 2.442 132 G HA2 0.096 4.056 3.960 -0.000 0.000 0.219 132 G HA3 0.096 4.056 3.960 -0.000 0.000 0.219 132 G C 0.423 174.715 174.900 -1.013 0.000 1.141 132 G CA 1.223 45.514 45.100 -1.349 0.000 0.763 132 G HN 0.752 nan 8.290 nan 0.000 0.554 133 L N 1.217 121.983 121.223 -0.761 0.000 2.847 133 L HA 0.291 4.631 4.340 -0.000 0.000 0.243 133 L C -0.142 176.670 176.870 -0.098 0.000 0.978 133 L CA -0.696 53.904 54.840 -0.400 0.000 1.030 133 L CB 0.417 42.151 42.059 -0.542 0.000 1.351 133 L HN 0.090 nan 8.230 nan 0.000 0.512 134 T N 1.630 116.090 114.554 -0.156 0.000 2.799 134 T HA 0.428 4.778 4.350 -0.000 0.000 0.296 134 T C 0.249 174.927 174.700 -0.037 0.000 0.947 134 T CA -0.401 61.642 62.100 -0.094 0.000 1.141 134 T CB 0.846 69.626 68.868 -0.147 0.000 0.891 134 T HN 0.550 nan 8.240 nan 0.000 0.533 135 L N 4.300 125.505 121.223 -0.029 0.000 2.416 135 L HA 0.385 4.725 4.340 -0.000 0.000 0.272 135 L C 1.202 178.063 176.870 -0.015 0.000 1.161 135 L CA 0.657 55.385 54.840 -0.188 0.000 0.845 135 L CB 0.870 42.722 42.059 -0.344 0.000 1.119 135 L HN 0.953 nan 8.230 nan 0.000 0.464 136 T N 1.583 116.095 114.554 -0.071 0.000 3.132 136 T HA 0.754 5.104 4.350 -0.000 0.000 0.274 136 T C 0.130 174.807 174.700 -0.038 0.000 1.011 136 T CA 0.169 62.381 62.100 0.186 0.000 0.899 136 T CB -0.051 69.067 68.868 0.416 0.000 1.089 136 T HN 0.797 nan 8.240 nan 0.000 0.543 137 A N 1.992 124.479 122.820 -0.554 0.000 2.587 137 A HA 0.859 5.179 4.320 -0.000 0.000 0.293 137 A C -3.119 173.889 177.584 -0.959 0.000 1.087 137 A CA -1.975 49.708 52.037 -0.591 0.000 0.692 137 A CB 1.418 20.247 19.000 -0.286 0.000 1.291 137 A HN 0.115 nan 8.150 nan 0.000 0.407 138 P HA 0.513 nan 4.420 nan 0.000 0.274 138 P C -1.028 176.212 177.300 -0.100 0.000 1.237 138 P CA -0.015 62.922 63.100 -0.271 0.000 0.793 138 P CB 0.730 32.365 31.700 -0.108 0.000 0.977 139 L N 1.061 122.294 121.223 0.016 0.000 2.381 139 L HA 0.442 4.782 4.340 -0.000 0.000 0.268 139 L C 0.474 177.396 176.870 0.087 0.000 0.997 139 L CA -1.220 53.648 54.840 0.046 0.000 0.818 139 L CB 1.818 43.843 42.059 -0.056 0.000 1.310 139 L HN 0.239 nan 8.230 nan 0.000 0.416 140 L N 2.530 123.726 121.223 -0.046 0.000 2.453 140 L HA 0.074 4.414 4.340 -0.000 0.000 0.272 140 L C 0.117 176.851 176.870 -0.227 0.000 1.182 140 L CA -0.310 54.318 54.840 -0.353 0.000 0.858 140 L CB 0.916 42.792 42.059 -0.306 0.000 1.120 140 L HN 0.438 nan 8.230 nan 0.000 0.474 141 L N 4.995 126.054 121.223 -0.274 0.000 2.391 141 L HA 0.181 4.520 4.340 -0.000 0.000 0.249 141 L C 0.005 176.748 176.870 -0.212 0.000 1.308 141 L CA 0.714 55.406 54.840 -0.246 0.000 1.209 141 L CB -0.426 41.465 42.059 -0.279 0.000 1.401 141 L HN 0.500 nan 8.230 nan 0.000 0.416 142 E N 3.916 124.024 120.200 -0.153 0.000 2.325 142 E HA 0.375 4.725 4.350 -0.000 0.000 0.248 142 E C -2.566 173.995 176.600 -0.065 0.000 0.912 142 E CA -2.126 54.216 56.400 -0.098 0.000 0.782 142 E CB 1.488 31.130 29.700 -0.096 0.000 1.264 142 E HN 0.267 nan 8.360 nan 0.000 0.417 143 P HA 0.120 nan 4.420 nan 0.000 0.268 143 P C 0.589 177.856 177.300 -0.054 0.000 1.205 143 P CA 0.905 63.997 63.100 -0.012 0.000 0.771 143 P CB 0.913 32.639 31.700 0.043 0.000 0.858 144 G N 2.004 110.747 108.800 -0.095 0.000 2.317 144 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.227 144 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.227 144 G C 0.463 175.287 174.900 -0.128 0.000 1.042 144 G CA -0.135 44.892 45.100 -0.121 0.000 0.623 144 G HN 0.693 nan 8.290 nan 0.000 0.509 145 R N 2.348 122.793 120.500 -0.092 0.000 2.351 145 R HA 0.464 4.804 4.340 -0.000 0.000 0.318 145 R C 0.346 176.608 176.300 -0.064 0.000 1.055 145 R CA 0.032 56.094 56.100 -0.063 0.000 0.968 145 R CB 0.190 30.465 30.300 -0.043 0.000 0.974 145 R HN 0.487 nan 8.270 nan 0.000 0.439 146 E N 3.750 123.927 120.200 -0.037 0.000 2.299 146 E HA 0.001 4.351 4.350 -0.000 0.000 0.272 146 E C -0.882 175.775 176.600 0.096 0.000 1.043 146 E CA 0.027 56.454 56.400 0.045 0.000 0.895 146 E CB 0.541 30.320 29.700 0.131 0.000 1.011 146 E HN 0.587 nan 8.360 nan 0.000 0.432 147 Q N 3.578 123.462 119.800 0.141 0.000 2.333 147 Q HA 0.332 4.672 4.340 -0.000 0.000 0.267 147 Q C -0.755 175.338 176.000 0.155 0.000 1.012 147 Q CA -1.054 54.820 55.803 0.119 0.000 0.824 147 Q CB 2.021 30.808 28.738 0.083 0.000 1.290 147 Q HN 0.281 nan 8.270 nan 0.000 0.449 148 K N 1.930 122.390 120.400 0.100 0.000 2.270 148 K HA 0.334 4.654 4.320 -0.000 0.000 0.276 148 K C 0.151 176.782 176.600 0.052 0.000 1.023 148 K CA 0.088 56.424 56.287 0.083 0.000 0.955 148 K CB 1.234 33.758 32.500 0.039 0.000 0.975 148 K HN 0.850 nan 8.250 nan 0.000 0.471 149 T N -1.594 112.994 114.554 0.056 0.000 2.831 149 T HA 0.399 4.749 4.350 -0.000 0.000 0.287 149 T C -2.114 172.536 174.700 -0.082 0.000 1.070 149 T CA -1.696 60.393 62.100 -0.018 0.000 1.010 149 T CB 1.501 70.379 68.868 0.017 0.000 1.264 149 T HN 0.126 nan 8.240 nan 0.000 0.532 150 P HA 0.075 nan 4.420 nan 0.000 0.226 150 P C -0.046 176.996 177.300 -0.429 0.000 1.146 150 P CA 1.271 64.115 63.100 -0.426 0.000 0.773 150 P CB -0.029 31.095 31.700 -0.961 0.000 0.772 151 H N -2.026 117.037 119.070 -0.010 0.000 4.610 151 H HA 0.308 4.864 4.556 -0.000 0.000 0.219 151 H C 0.318 175.687 175.328 0.068 0.000 1.417 151 H CA -0.487 55.594 56.048 0.056 0.000 0.949 151 H CB -0.600 29.223 29.762 0.102 0.000 1.289 151 H HN -0.248 nan 8.280 nan 0.000 0.502 152 E N 1.895 122.247 120.200 0.253 0.000 2.404 152 E HA 0.180 4.530 4.350 -0.000 0.000 0.261 152 E C -2.359 174.344 176.600 0.171 0.000 1.074 152 E CA -1.419 55.031 56.400 0.083 0.000 0.917 152 E CB -0.027 29.596 29.700 -0.127 0.000 0.965 152 E HN 0.230 nan 8.360 nan 0.000 0.433 153 P HA 0.111 nan 4.420 nan 0.000 0.272 153 P C -0.989 176.465 177.300 0.257 0.000 1.230 153 P CA 0.216 63.440 63.100 0.207 0.000 0.788 153 P CB 0.434 32.227 31.700 0.156 0.000 0.949 154 F N 0.342 120.449 119.950 0.262 0.000 2.599 154 F HA 0.578 5.105 4.527 0.000 0.000 0.311 154 F C 0.601 176.515 175.800 0.189 0.000 1.076 154 F CA -0.791 57.380 58.000 0.284 0.000 0.937 154 F CB 2.298 41.352 39.000 0.090 0.000 1.282 154 F HN 0.185 nan 8.300 nan 0.000 0.460 155 R N 1.625 122.239 120.500 0.190 0.000 2.771 155 R HA 0.803 5.143 4.340 -0.000 0.000 0.274 155 R C -2.067 174.213 176.300 -0.033 0.000 0.987 155 R CA -0.833 55.215 56.100 -0.087 0.000 0.908 155 R CB 2.088 32.079 30.300 -0.516 0.000 1.213 155 R HN 0.663 nan 8.270 nan 0.000 0.468 156 I N 2.463 123.011 120.570 -0.038 0.000 2.377 156 I HA 0.368 4.538 4.170 -0.000 0.000 0.293 156 I C -0.068 176.029 176.117 -0.033 0.000 0.987 156 I CA -1.163 60.141 61.300 0.007 0.000 1.185 156 I CB 2.046 40.056 38.000 0.017 0.000 1.341 156 I HN 0.507 nan 8.210 nan 0.000 0.455 157 V N 2.071 121.978 119.914 -0.011 0.000 2.864 157 V HA 0.583 4.703 4.120 -0.000 0.000 0.314 157 V C -0.553 175.541 176.094 -0.001 0.000 1.073 157 V CA -0.770 61.506 62.300 -0.040 0.000 0.956 157 V CB 1.845 33.603 31.823 -0.108 0.000 1.023 157 V HN 0.813 nan 8.190 nan 0.000 0.435 158 E N 1.755 121.919 120.200 -0.060 0.000 2.133 158 E HA 0.722 5.072 4.350 -0.000 0.000 0.274 158 E C -0.171 176.246 176.600 -0.305 0.000 0.930 158 E CA -0.495 55.783 56.400 -0.203 0.000 0.770 158 E CB 1.741 31.352 29.700 -0.148 0.000 1.104 158 E HN 1.144 nan 8.360 nan 0.000 0.403 159 A N 3.575 126.089 122.820 -0.509 0.000 2.326 159 A HA 0.278 4.598 4.320 -0.000 0.000 0.303 159 A C 0.416 177.730 177.584 -0.451 0.000 1.164 159 A CA -0.130 51.610 52.037 -0.495 0.000 0.929 159 A CB 0.359 18.904 19.000 -0.758 0.000 1.363 159 A HN 0.799 nan 8.150 nan 0.000 0.498 160 D N 0.193 120.403 120.400 -0.316 0.000 2.092 160 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 160 D C 0.638 176.798 176.300 -0.233 0.000 0.994 160 D CA 1.893 55.761 54.000 -0.221 0.000 0.828 160 D CB -0.329 40.394 40.800 -0.129 0.000 0.963 160 D HN 0.601 nan 8.370 nan 0.000 0.450 161 D N -0.918 119.366 120.400 -0.193 0.000 2.369 161 D HA -0.023 4.617 4.640 -0.000 0.000 0.211 161 D C 0.607 176.857 176.300 -0.085 0.000 1.077 161 D CA 0.001 53.948 54.000 -0.088 0.000 0.842 161 D CB -0.334 40.486 40.800 0.034 0.000 0.947 161 D HN 0.555 nan 8.370 nan 0.000 0.509 162 H N -2.316 116.559 119.070 -0.325 0.000 2.981 162 H HA 0.430 4.986 4.556 -0.000 0.000 0.327 162 H C -1.639 173.302 175.328 -0.645 0.000 1.342 162 H CA -1.044 54.760 56.048 -0.407 0.000 1.123 162 H CB -0.033 29.615 29.762 -0.190 0.000 1.851 162 H HN -0.219 nan 8.280 nan 0.000 0.531 163 F N 0.537 120.258 119.950 -0.380 0.000 2.422 163 F HA 0.555 5.082 4.527 -0.000 0.000 0.333 163 F C 0.876 176.524 175.800 -0.252 0.000 1.095 163 F CA -0.696 57.000 58.000 -0.507 0.000 1.038 163 F CB 1.530 39.950 39.000 -0.966 0.000 1.156 163 F HN 0.199 nan 8.300 nan 0.000 0.483 164 R N 2.377 122.945 120.500 0.113 0.000 2.343 164 R HA 0.490 4.830 4.340 -0.000 0.000 0.320 164 R C -1.361 175.018 176.300 0.131 0.000 0.956 164 R CA -1.114 55.085 56.100 0.165 0.000 0.836 164 R CB 1.607 31.988 30.300 0.134 0.000 1.151 164 R HN 0.522 nan 8.270 nan 0.000 0.450 165 L N 3.549 124.834 121.223 0.103 0.000 2.290 165 L HA 0.266 4.606 4.340 -0.000 0.000 0.284 165 L C -0.741 176.108 176.870 -0.035 0.000 1.078 165 L CA 0.477 55.315 54.840 -0.003 0.000 0.815 165 L CB 1.179 43.063 42.059 -0.291 0.000 1.162 165 L HN 0.568 nan 8.230 nan 0.000 0.435 166 Q N 3.780 123.626 119.800 0.077 0.000 2.413 166 Q HA 0.871 5.211 4.340 -0.000 0.000 0.276 166 Q C -1.338 174.761 176.000 0.166 0.000 1.099 166 Q CA -1.070 54.819 55.803 0.144 0.000 0.814 166 Q CB 2.206 31.061 28.738 0.195 0.000 1.379 166 Q HN 0.809 nan 8.270 nan 0.000 0.436 167 A N 0.632 123.468 122.820 0.027 0.000 2.386 167 A HA 0.801 5.121 4.320 -0.000 0.000 0.311 167 A C -1.088 176.307 177.584 -0.316 0.000 1.068 167 A CA -0.638 51.135 52.037 -0.441 0.000 0.743 167 A CB 1.492 19.941 19.000 -0.918 0.000 1.258 167 A HN 0.707 nan 8.150 nan 0.000 0.429 168 A N 2.943 125.330 122.820 -0.721 0.000 2.350 168 A HA 0.610 4.930 4.320 -0.000 0.000 0.293 168 A C -0.091 177.196 177.584 -0.494 0.000 1.231 168 A CA -0.054 51.399 52.037 -0.973 0.000 0.883 168 A CB -0.721 17.532 19.000 -1.246 0.000 1.133 168 A HN 0.919 nan 8.150 nan 0.000 0.533 169 I N 0.390 120.755 120.570 -0.342 0.000 2.656 169 I HA 0.627 4.797 4.170 -0.000 0.000 0.292 169 I C 0.826 176.851 176.117 -0.152 0.000 1.144 169 I CA -0.347 60.841 61.300 -0.186 0.000 1.038 169 I CB 1.454 39.408 38.000 -0.076 0.000 1.244 169 I HN 0.927 nan 8.210 nan 0.000 0.420 170 G N 3.422 112.160 108.800 -0.105 0.000 2.258 170 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.274 170 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.274 170 G C 1.049 175.884 174.900 -0.109 0.000 1.021 170 G CA 0.746 45.797 45.100 -0.081 0.000 0.798 170 G HN 2.130 nan 8.290 nan 0.000 0.507 171 G N -1.724 106.980 108.800 -0.159 0.000 2.179 171 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.260 171 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.260 171 G C -0.071 174.700 174.900 -0.216 0.000 0.977 171 G CA 0.783 45.779 45.100 -0.173 0.000 0.641 171 G HN 0.932 nan 8.290 nan 0.000 0.533 172 D N -0.962 119.291 120.400 -0.246 0.000 2.340 172 D HA 0.527 5.167 4.640 -0.000 0.000 0.240 172 D C -0.353 175.753 176.300 -0.324 0.000 1.001 172 D CA -0.580 53.301 54.000 -0.199 0.000 0.888 172 D CB 0.688 41.430 40.800 -0.098 0.000 1.310 172 D HN 0.227 nan 8.370 nan 0.000 0.474 173 W N 1.383 122.657 121.300 -0.044 0.000 2.387 173 W HA 0.324 4.984 4.660 -0.000 0.000 0.310 173 W C 0.700 177.196 176.519 -0.039 0.000 1.181 173 W CA -0.565 56.752 57.345 -0.048 0.000 1.333 173 W CB 0.640 30.078 29.460 -0.037 0.000 1.286 173 W HN -0.089 nan 8.180 nan 0.000 0.455 174 R N 2.432 123.033 120.500 0.169 0.000 2.445 174 R HA 0.397 4.737 4.340 -0.000 0.000 0.308 174 R C -0.176 176.243 176.300 0.198 0.000 0.961 174 R CA -0.743 55.427 56.100 0.118 0.000 0.862 174 R CB 1.599 31.919 30.300 0.035 0.000 1.144 174 R HN 0.262 nan 8.270 nan 0.000 0.447 175 S N 3.164 118.959 115.700 0.159 0.000 2.528 175 S HA 0.097 4.567 4.470 -0.000 0.000 0.277 175 S C 0.935 175.671 174.600 0.227 0.000 1.297 175 S CA -0.484 57.804 58.200 0.147 0.000 1.052 175 S CB 0.877 64.145 63.200 0.113 0.000 0.917 175 S HN 0.392 nan 8.310 nan 0.000 0.492 176 L N 2.162 123.410 121.223 0.041 0.000 2.189 176 L HA 0.293 4.633 4.340 -0.000 0.000 0.199 176 L C 0.157 176.988 176.870 -0.066 0.000 1.074 176 L CA 1.183 55.959 54.840 -0.105 0.000 0.783 176 L CB -0.529 41.044 42.059 -0.810 0.000 0.955 176 L HN 0.850 nan 8.230 nan 0.000 0.460 177 Y N -2.457 117.824 120.300 -0.032 0.000 2.713 177 Y HA 0.641 5.190 4.550 -0.000 0.000 0.335 177 Y C -0.934 175.078 175.900 0.187 0.000 1.222 177 Y CA -2.437 55.693 58.100 0.049 0.000 1.061 177 Y CB 0.633 39.066 38.460 -0.045 0.000 1.314 177 Y HN 0.014 nan 8.280 nan 0.000 0.453 178 R N 1.472 122.253 120.500 0.467 0.000 2.670 178 R HA 0.880 5.220 4.340 -0.000 0.000 0.289 178 R C -1.744 174.837 176.300 0.469 0.000 0.965 178 R CA -0.715 55.605 56.100 0.366 0.000 0.899 178 R CB 2.489 32.787 30.300 -0.004 0.000 1.173 178 R HN 0.835 nan 8.270 nan 0.000 0.456 179 F N -1.079 119.054 119.950 0.305 0.000 2.668 179 F HA 0.578 5.105 4.527 -0.000 0.000 0.309 179 F C -1.631 174.349 175.800 0.300 0.000 1.117 179 F CA -1.233 56.922 58.000 0.257 0.000 0.951 179 F CB 1.562 40.713 39.000 0.251 0.000 1.323 179 F HN 0.650 nan 8.300 nan 0.000 0.451 180 D N 0.807 121.393 120.400 0.311 0.000 2.621 180 D HA 0.397 5.037 4.640 -0.000 0.000 0.255 180 D C -0.232 176.303 176.300 0.392 0.000 1.122 180 D CA -0.771 53.370 54.000 0.236 0.000 1.096 180 D CB 1.176 42.040 40.800 0.106 0.000 1.282 180 D HN 0.693 nan 8.370 nan 0.000 0.619 181 L N -0.680 120.721 121.223 0.296 0.000 2.688 181 L HA 0.175 4.515 4.340 -0.000 0.000 0.234 181 L C 0.913 177.864 176.870 0.136 0.000 1.192 181 L CA -0.241 54.751 54.840 0.252 0.000 0.984 181 L CB -0.588 41.611 42.059 0.233 0.000 1.232 181 L HN 0.390 nan 8.230 nan 0.000 0.465 182 Q N 3.122 122.987 119.800 0.109 0.000 2.274 182 Q HA 0.101 4.441 4.340 -0.000 0.000 0.280 182 Q C -2.049 173.941 176.000 -0.016 0.000 1.047 182 Q CA -1.583 54.246 55.803 0.044 0.000 0.907 182 Q CB 0.866 29.624 28.738 0.033 0.000 1.171 182 Q HN 0.031 nan 8.270 nan 0.000 0.381 183 P HA -0.027 nan 4.420 nan 0.000 0.268 183 P C -1.143 175.906 177.300 -0.419 0.000 1.205 183 P CA 0.301 63.260 63.100 -0.234 0.000 0.771 183 P CB 0.768 32.327 31.700 -0.235 0.000 0.858 184 Q N 1.813 121.279 119.800 -0.557 0.000 2.365 184 Q HA 0.447 4.787 4.340 -0.000 0.000 0.269 184 Q C -0.643 174.818 176.000 -0.899 0.000 1.061 184 Q CA -0.536 54.857 55.803 -0.684 0.000 0.816 184 Q CB 1.633 30.005 28.738 -0.611 0.000 1.325 184 Q HN 0.430 nan 8.270 nan 0.000 0.446 185 Y N -0.435 119.689 120.300 -0.293 0.000 2.621 185 Y HA 0.180 4.730 4.550 -0.000 0.000 0.334 185 Y C 1.683 177.487 175.900 -0.161 0.000 1.074 185 Y CA -0.960 57.053 58.100 -0.144 0.000 1.149 185 Y CB 0.959 39.369 38.460 -0.084 0.000 1.302 185 Y HN 0.695 nan 8.280 nan 0.000 0.501 186 E N 0.166 120.498 120.200 0.219 0.000 2.097 186 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 186 E C 1.892 178.552 176.600 0.100 0.000 1.000 186 E CA 1.849 58.386 56.400 0.229 0.000 0.804 186 E CB 0.010 29.823 29.700 0.187 0.000 0.740 186 E HN 0.561 nan 8.360 nan 0.000 0.454 187 V N 1.395 121.343 119.914 0.057 0.000 2.407 187 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 187 V C 1.431 177.494 176.094 -0.051 0.000 1.055 187 V CA 2.394 64.699 62.300 0.008 0.000 1.049 187 V CB -0.336 31.491 31.823 0.005 0.000 0.662 187 V HN 0.341 nan 8.190 nan 0.000 0.455 188 D N -0.803 119.521 120.400 -0.127 0.000 2.097 188 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 188 D C 2.026 178.174 176.300 -0.252 0.000 0.989 188 D CA 1.767 55.634 54.000 -0.223 0.000 0.827 188 D CB -0.352 40.230 40.800 -0.363 0.000 0.966 188 D HN 0.583 nan 8.370 nan 0.000 0.456 189 Y N 1.674 121.887 120.300 -0.145 0.000 2.224 189 Y HA -0.170 4.380 4.550 -0.000 0.000 0.289 189 Y C 2.770 178.385 175.900 -0.474 0.000 1.146 189 Y CA 0.938 58.799 58.100 -0.399 0.000 1.182 189 Y CB -0.982 37.286 38.460 -0.321 0.000 0.983 189 Y HN -0.013 nan 8.280 nan 0.000 0.524 190 S N -0.650 115.001 115.700 -0.082 0.000 2.400 190 S HA -0.153 4.317 4.470 -0.000 0.000 0.232 190 S C 2.011 176.603 174.600 -0.014 0.000 1.025 190 S CA 1.423 59.592 58.200 -0.052 0.000 0.993 190 S CB -1.079 62.123 63.200 0.003 0.000 0.808 190 S HN 0.186 nan 8.310 nan 0.000 0.478 191 V N 1.910 121.810 119.914 -0.023 0.000 2.283 191 V HA -0.123 3.997 4.120 -0.000 0.000 0.243 191 V C 2.926 179.088 176.094 0.113 0.000 1.039 191 V CA 2.248 64.576 62.300 0.046 0.000 1.016 191 V CB -1.462 30.366 31.823 0.008 0.000 0.650 191 V HN 0.591 nan 8.190 nan 0.000 0.449 192 T N 0.212 114.776 114.554 0.016 0.000 2.777 192 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 192 T C 1.849 176.636 174.700 0.145 0.000 1.040 192 T CA 1.783 63.950 62.100 0.112 0.000 1.141 192 T CB -0.463 68.474 68.868 0.114 0.000 0.868 192 T HN 0.505 nan 8.240 nan 0.000 0.444 193 N N 0.541 119.130 118.700 -0.184 0.000 2.104 193 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 193 N C 1.614 177.250 175.510 0.210 0.000 1.024 193 N CA 1.449 54.498 53.050 -0.001 0.000 0.853 193 N CB -0.449 37.945 38.487 -0.155 0.000 1.008 193 N HN 0.511 nan 8.380 nan 0.000 0.424 194 Y N -0.256 120.104 120.300 0.099 0.000 2.145 194 Y HA -0.176 4.374 4.550 0.000 0.000 0.286 194 Y C 2.094 178.100 175.900 0.178 0.000 1.145 194 Y CA 1.838 60.010 58.100 0.120 0.000 1.148 194 Y CB -0.799 37.715 38.460 0.090 0.000 0.981 194 Y HN 0.179 nan 8.280 nan 0.000 0.507 195 F N 0.405 120.429 119.950 0.123 0.000 2.069 195 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 195 F C 1.921 177.776 175.800 0.092 0.000 1.113 195 F CA 2.029 60.077 58.000 0.081 0.000 1.214 195 F CB -0.679 38.420 39.000 0.166 0.000 0.978 195 F HN 0.042 nan 8.300 nan 0.000 0.474 196 L N -0.010 121.352 121.223 0.230 0.000 2.191 196 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 196 L C 2.348 179.328 176.870 0.183 0.000 1.103 196 L CA 1.458 56.445 54.840 0.245 0.000 0.769 196 L CB -0.769 41.557 42.059 0.446 0.000 0.908 196 L HN 0.366 nan 8.230 nan 0.000 0.438 197 S N -3.620 112.146 115.700 0.111 0.000 2.556 197 S HA 0.076 4.546 4.470 -0.000 0.000 0.216 197 S C 1.327 175.853 174.600 -0.123 0.000 0.970 197 S CA 0.308 58.525 58.200 0.028 0.000 0.912 197 S CB 0.422 63.646 63.200 0.041 0.000 0.790 197 S HN 0.261 nan 8.310 nan 0.000 0.504 198 T N 0.719 115.116 114.554 -0.262 0.000 3.057 198 T HA 0.296 4.646 4.350 -0.000 0.000 0.254 198 T C 0.560 175.086 174.700 -0.291 0.000 0.965 198 T CA 0.145 62.033 62.100 -0.352 0.000 0.978 198 T CB 0.250 68.662 68.868 -0.760 0.000 1.169 198 T HN 0.391 nan 8.240 nan 0.000 0.489 199 S N 2.634 118.109 115.700 -0.376 0.000 2.510 199 S HA 0.170 4.640 4.470 -0.000 0.000 0.279 199 S C -1.786 172.679 174.600 -0.225 0.000 1.284 199 S CA -1.425 56.570 58.200 -0.341 0.000 1.059 199 S CB 0.940 63.728 63.200 -0.685 0.000 0.901 199 S HN -0.037 nan 8.310 nan 0.000 0.491 200 P HA -0.086 nan 4.420 nan 0.000 0.217 200 P C 1.368 178.643 177.300 -0.041 0.000 1.148 200 P CA 1.065 64.130 63.100 -0.059 0.000 0.828 200 P CB -0.017 31.667 31.700 -0.026 0.000 0.783 201 T N -1.785 112.737 114.554 -0.054 0.000 3.163 201 T HA 0.009 4.359 4.350 -0.000 0.000 0.260 201 T C 0.794 175.502 174.700 0.014 0.000 1.156 201 T CA 0.183 62.289 62.100 0.010 0.000 1.072 201 T CB -0.684 68.236 68.868 0.086 0.000 0.937 201 T HN 0.002 nan 8.240 nan 0.000 0.528 202 S N 0.910 116.561 115.700 -0.083 0.000 2.513 202 S HA 0.123 4.593 4.470 -0.000 0.000 0.276 202 S C 1.402 176.033 174.600 0.051 0.000 1.254 202 S CA -0.763 57.436 58.200 -0.002 0.000 1.053 202 S CB 0.422 63.590 63.200 -0.054 0.000 0.958 202 S HN 0.653 nan 8.310 nan 0.000 0.491 203 H N 4.390 123.421 119.070 -0.064 0.000 2.545 203 H HA -0.026 4.530 4.556 -0.000 0.000 0.282 203 H C 0.831 176.075 175.328 -0.141 0.000 1.020 203 H CA 0.806 56.778 56.048 -0.126 0.000 1.243 203 H CB -0.497 29.150 29.762 -0.192 0.000 1.377 203 H HN 0.689 nan 8.280 nan 0.000 0.581 204 F N 0.540 120.378 119.950 -0.187 0.000 2.546 204 F HA 0.017 4.544 4.527 0.000 0.000 0.298 204 F C 1.882 177.727 175.800 0.074 0.000 1.120 204 F CA 0.360 58.337 58.000 -0.038 0.000 1.456 204 F CB -0.080 38.954 39.000 0.057 0.000 1.088 204 F HN 0.154 nan 8.300 nan 0.000 0.572 205 L N -1.153 120.179 121.223 0.182 0.000 2.357 205 L HA 0.035 4.375 4.340 -0.000 0.000 0.211 205 L C 2.286 179.270 176.870 0.191 0.000 1.075 205 L CA 1.090 56.018 54.840 0.146 0.000 0.830 205 L CB -0.441 41.639 42.059 0.034 0.000 0.996 205 L HN 0.101 nan 8.230 nan 0.000 0.467 206 S N -3.502 112.308 115.700 0.184 0.000 2.524 206 S HA 0.227 4.697 4.470 -0.000 0.000 0.215 206 S C 0.797 175.549 174.600 0.254 0.000 0.986 206 S CA 0.031 58.341 58.200 0.182 0.000 0.911 206 S CB 0.294 63.558 63.200 0.106 0.000 0.805 206 S HN 0.172 nan 8.310 nan 0.000 0.501 207 S N -0.445 115.403 115.700 0.248 0.000 2.705 207 S HA 0.683 5.153 4.470 -0.000 0.000 0.280 207 S C -1.491 173.058 174.600 -0.085 0.000 1.174 207 S CA -0.563 57.700 58.200 0.105 0.000 0.823 207 S CB 1.589 64.829 63.200 0.066 0.000 1.162 207 S HN 0.178 nan 8.310 nan 0.000 0.487 208 V N 2.490 122.262 119.914 -0.236 0.000 2.427 208 V HA 0.592 4.712 4.120 -0.000 0.000 0.286 208 V C -0.756 175.329 176.094 -0.016 0.000 1.034 208 V CA -0.281 61.861 62.300 -0.263 0.000 0.893 208 V CB 0.815 32.457 31.823 -0.302 0.000 0.982 208 V HN 0.649 nan 8.190 nan 0.000 0.452 209 I N 4.138 124.763 120.570 0.092 0.000 2.478 209 I HA 0.823 4.993 4.170 -0.000 0.000 0.287 209 I C -0.099 176.186 176.117 0.280 0.000 1.042 209 I CA -0.301 61.124 61.300 0.208 0.000 1.067 209 I CB 1.964 40.168 38.000 0.340 0.000 1.233 209 I HN 0.712 nan 8.210 nan 0.000 0.431 210 A N 4.626 127.585 122.820 0.232 0.000 2.572 210 A HA 1.020 5.340 4.320 -0.000 0.000 0.295 210 A C -1.473 176.231 177.584 0.199 0.000 1.072 210 A CA -0.458 51.734 52.037 0.257 0.000 0.691 210 A CB 1.997 21.072 19.000 0.125 0.000 1.291 210 A HN 0.969 nan 8.150 nan 0.000 0.404 211 A N 0.654 123.607 122.820 0.222 0.000 2.612 211 A HA 0.943 5.262 4.320 -0.000 0.000 0.293 211 A C -0.707 176.967 177.584 0.151 0.000 1.075 211 A CA -0.443 51.673 52.037 0.131 0.000 0.680 211 A CB 1.501 20.488 19.000 -0.021 0.000 1.279 211 A HN 1.385 nan 8.150 nan 0.000 0.411 212 R N 0.386 120.976 120.500 0.150 0.000 2.604 212 R HA 0.626 4.966 4.340 -0.000 0.000 0.261 212 R C -0.942 175.450 176.300 0.155 0.000 1.080 212 R CA -0.091 56.098 56.100 0.149 0.000 0.917 212 R CB 1.771 32.163 30.300 0.154 0.000 1.252 212 R HN 1.573 nan 8.270 nan 0.000 0.456 213 A N 2.256 125.119 122.820 0.071 0.000 2.316 213 A HA 0.823 5.143 4.320 -0.000 0.000 0.284 213 A C -0.620 177.025 177.584 0.103 0.000 1.115 213 A CA 0.052 52.100 52.037 0.018 0.000 0.812 213 A CB 1.212 20.184 19.000 -0.047 0.000 1.064 213 A HN 0.844 nan 8.150 nan 0.000 0.489 214 A N 1.884 124.787 122.820 0.137 0.000 2.483 214 A HA 0.841 5.161 4.320 -0.000 0.000 0.286 214 A C -2.314 175.431 177.584 0.268 0.000 1.207 214 A CA -1.498 50.632 52.037 0.155 0.000 0.764 214 A CB 0.337 19.427 19.000 0.150 0.000 1.341 214 A HN 0.442 nan 8.150 nan 0.000 0.428 215 P HA -0.078 nan 4.420 nan 0.000 0.217 215 P C 0.418 177.818 177.300 0.167 0.000 1.151 215 P CA 1.790 65.051 63.100 0.268 0.000 0.828 215 P CB 0.301 32.112 31.700 0.185 0.000 0.788 216 D N -1.380 119.100 120.400 0.133 0.000 2.392 216 D HA 0.017 4.657 4.640 -0.000 0.000 0.206 216 D C 0.677 177.040 176.300 0.103 0.000 1.046 216 D CA 0.160 54.218 54.000 0.096 0.000 0.865 216 D CB 0.416 41.280 40.800 0.107 0.000 0.969 216 D HN 0.114 nan 8.370 nan 0.000 0.509 217 R N -1.521 119.031 120.500 0.086 0.000 2.733 217 R HA 0.586 4.926 4.340 -0.000 0.000 0.272 217 R C -1.145 175.085 176.300 -0.116 0.000 1.029 217 R CA -0.989 55.067 56.100 -0.074 0.000 0.888 217 R CB 1.153 31.231 30.300 -0.369 0.000 1.251 217 R HN -0.229 nan 8.270 nan 0.000 0.464 218 R N 0.818 121.200 120.500 -0.195 0.000 2.599 218 R HA 0.378 4.718 4.340 -0.000 0.000 0.295 218 R C -1.340 174.815 176.300 -0.242 0.000 0.963 218 R CA -0.792 55.201 56.100 -0.179 0.000 0.883 218 R CB 1.734 31.974 30.300 -0.100 0.000 1.171 218 R HN 0.478 nan 8.270 nan 0.000 0.450 219 Y N 0.683 120.999 120.300 0.027 0.000 2.323 219 Y HA 0.568 5.118 4.550 -0.000 0.000 0.331 219 Y C 0.268 176.196 175.900 0.046 0.000 1.092 219 Y CA -0.559 57.557 58.100 0.027 0.000 1.150 219 Y CB 2.021 40.487 38.460 0.010 0.000 1.200 219 Y HN 0.596 nan 8.280 nan 0.000 0.472 220 A N 4.280 127.229 122.820 0.215 0.000 2.408 220 A HA 0.702 5.022 4.320 -0.000 0.000 0.295 220 A C -1.957 175.705 177.584 0.129 0.000 1.040 220 A CA -0.594 51.533 52.037 0.150 0.000 0.707 220 A CB 1.030 20.127 19.000 0.161 0.000 1.235 220 A HN 0.788 nan 8.150 nan 0.000 0.418 221 L N 2.119 123.405 121.223 0.105 0.000 2.365 221 L HA 0.865 5.205 4.340 -0.000 0.000 0.273 221 L C -0.424 176.493 176.870 0.079 0.000 1.000 221 L CA -0.450 54.440 54.840 0.084 0.000 0.819 221 L CB 1.656 43.758 42.059 0.071 0.000 1.284 221 L HN 0.786 nan 8.230 nan 0.000 0.418 222 R N 3.617 124.155 120.500 0.063 0.000 2.510 222 R HA 0.605 4.944 4.340 -0.000 0.000 0.294 222 R C 0.206 176.525 176.300 0.032 0.000 1.056 222 R CA 0.125 56.258 56.100 0.055 0.000 0.918 222 R CB 1.731 32.068 30.300 0.060 0.000 1.187 222 R HN 0.970 nan 8.270 nan 0.000 0.437 223 G N 2.977 111.785 108.800 0.012 0.000 2.591 223 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.298 223 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.298 223 G C 0.279 175.178 174.900 -0.000 0.000 1.195 223 G CA 0.546 45.642 45.100 -0.008 0.000 0.989 223 G HN 0.728 nan 8.290 nan 0.000 0.551 224 N N 1.350 120.053 118.700 0.005 0.000 2.313 224 N HA 0.031 4.771 4.740 -0.000 0.000 0.207 224 N C 0.788 176.311 175.510 0.020 0.000 1.141 224 N CA 0.866 53.924 53.050 0.013 0.000 0.830 224 N CB 0.090 38.582 38.487 0.009 0.000 1.008 224 N HN 0.963 nan 8.380 nan 0.000 0.481 225 R N 0.852 121.367 120.500 0.024 0.000 2.310 225 R HA 0.366 4.706 4.340 -0.000 0.000 0.324 225 R C -1.427 174.895 176.300 0.037 0.000 0.955 225 R CA -0.741 55.375 56.100 0.026 0.000 0.830 225 R CB 0.619 30.933 30.300 0.023 0.000 1.154 225 R HN 0.128 nan 8.270 nan 0.000 0.458 226 L N 2.967 124.211 121.223 0.034 0.000 2.282 226 L HA 0.453 4.793 4.340 -0.000 0.000 0.288 226 L C -1.167 175.718 176.870 0.025 0.000 1.033 226 L CA 0.139 55.007 54.840 0.046 0.000 0.807 226 L CB 2.031 44.120 42.059 0.051 0.000 1.209 226 L HN 0.637 nan 8.230 nan 0.000 0.423 227 S N 5.669 121.381 115.700 0.019 0.000 2.482 227 S HA 0.714 5.184 4.470 -0.000 0.000 0.303 227 S C -0.610 173.913 174.600 -0.128 0.000 1.091 227 S CA -0.340 57.800 58.200 -0.100 0.000 1.057 227 S CB 1.265 64.371 63.200 -0.155 0.000 1.031 227 S HN 0.490 nan 8.310 nan 0.000 0.485 228 I N 2.938 123.362 120.570 -0.242 0.000 2.362 228 I HA 0.318 4.488 4.170 -0.000 0.000 0.289 228 I C -0.704 175.094 176.117 -0.531 0.000 0.994 228 I CA -0.404 60.691 61.300 -0.342 0.000 1.158 228 I CB 1.025 38.863 38.000 -0.270 0.000 1.315 228 I HN 0.598 nan 8.210 nan 0.000 0.451 229 H N 5.105 123.984 119.070 -0.317 0.000 2.581 229 H HA 0.427 4.983 4.556 -0.000 0.000 0.308 229 H C -0.207 174.965 175.328 -0.260 0.000 1.040 229 H CA -0.429 55.499 56.048 -0.201 0.000 1.231 229 H CB 0.497 30.206 29.762 -0.089 0.000 1.396 229 H HN 0.477 nan 8.280 nan 0.000 0.467 236 E N 2.281 122.467 120.200 -0.023 0.000 2.222 236 E HA 0.617 4.967 4.350 -0.000 0.000 0.267 236 E C -0.883 175.690 176.600 -0.046 0.000 0.884 236 E CA -1.101 55.298 56.400 -0.001 0.000 0.764 236 E CB 2.036 31.776 29.700 0.068 0.000 1.169 236 E HN 0.437 nan 8.360 nan 0.000 0.413 237 Q N 1.438 121.224 119.800 -0.025 0.000 2.312 237 Q HA 0.525 4.865 4.340 -0.000 0.000 0.263 237 Q C -0.775 175.226 176.000 0.003 0.000 0.995 237 Q CA -0.754 55.037 55.803 -0.019 0.000 0.853 237 Q CB 2.250 30.978 28.738 -0.018 0.000 1.300 237 Q HN 0.456 nan 8.270 nan 0.000 0.448 238 T N 1.147 115.707 114.554 0.010 0.000 2.876 238 T HA 0.296 4.646 4.350 -0.000 0.000 0.289 238 T C -1.092 173.618 174.700 0.016 0.000 1.014 238 T CA -0.769 61.341 62.100 0.017 0.000 0.986 238 T CB 1.781 70.664 68.868 0.025 0.000 1.021 238 T HN 0.505 nan 8.240 nan 0.000 0.458 239 E N 2.794 123.003 120.200 0.015 0.000 2.145 239 E HA 0.406 4.756 4.350 -0.000 0.000 0.270 239 E C -0.983 175.626 176.600 0.016 0.000 0.906 239 E CA -0.601 55.807 56.400 0.014 0.000 0.761 239 E CB 0.781 30.487 29.700 0.011 0.000 1.116 239 E HN 0.509 nan 8.360 nan 0.000 0.408 240 I N 4.037 124.618 120.570 0.019 0.000 2.371 240 I HA 0.131 4.301 4.170 -0.000 0.000 0.290 240 I C 1.110 177.237 176.117 0.018 0.000 1.028 240 I CA 0.031 61.343 61.300 0.021 0.000 1.345 240 I CB 1.677 39.694 38.000 0.028 0.000 1.407 240 I HN 0.705 nan 8.210 nan 0.000 0.501 241 A N 4.094 126.924 122.820 0.017 0.000 1.935 241 A HA 0.098 4.418 4.320 -0.000 0.000 0.214 241 A C 1.109 178.702 177.584 0.014 0.000 1.178 241 A CA 1.045 53.090 52.037 0.013 0.000 0.640 241 A CB 0.039 19.046 19.000 0.012 0.000 0.825 241 A HN 0.630 nan 8.150 nan 0.000 0.447 242 T N -1.779 112.786 114.554 0.019 0.000 2.876 242 T HA 0.532 4.882 4.350 -0.000 0.000 0.289 242 T C 1.145 175.864 174.700 0.032 0.000 1.014 242 T CA 0.018 62.131 62.100 0.021 0.000 0.986 242 T CB 1.745 70.626 68.868 0.022 0.000 1.021 242 T HN 0.372 nan 8.240 nan 0.000 0.458 243 A N 2.467 125.304 122.820 0.027 0.000 1.927 243 A HA -0.061 4.258 4.320 -0.000 0.000 0.220 243 A C 2.418 180.062 177.584 0.100 0.000 1.185 243 A CA 2.477 54.540 52.037 0.043 0.000 0.639 243 A CB -1.021 17.987 19.000 0.013 0.000 0.820 243 A HN 0.950 nan 8.150 nan 0.000 0.451 244 A N -0.319 122.546 122.820 0.074 0.000 1.873 244 A HA -0.159 4.160 4.320 -0.000 0.000 0.215 244 A C 1.797 179.421 177.584 0.066 0.000 1.186 244 A CA 1.820 53.901 52.037 0.074 0.000 0.616 244 A CB -0.654 18.375 19.000 0.048 0.000 0.823 244 A HN 0.454 nan 8.150 nan 0.000 0.442 245 D N -0.385 120.046 120.400 0.050 0.000 2.133 245 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 245 D C 1.805 178.136 176.300 0.053 0.000 0.997 245 D CA 1.489 55.513 54.000 0.040 0.000 0.840 245 D CB -0.386 40.432 40.800 0.031 0.000 0.947 245 D HN 0.357 nan 8.370 nan 0.000 0.452 246 L N 0.677 121.952 121.223 0.086 0.000 2.027 246 L HA -0.006 4.334 4.340 -0.000 0.000 0.206 246 L C 2.097 179.053 176.870 0.144 0.000 1.074 246 L CA 1.845 56.757 54.840 0.120 0.000 0.745 246 L CB -0.868 41.283 42.059 0.154 0.000 0.898 246 L HN -0.022 nan 8.230 nan 0.000 0.433 247 A N -0.830 122.110 122.820 0.200 0.000 1.933 247 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 247 A C 1.983 179.552 177.584 -0.025 0.000 1.175 247 A CA 1.815 53.897 52.037 0.075 0.000 0.628 247 A CB -0.833 18.255 19.000 0.146 0.000 0.814 247 A HN 0.522 nan 8.150 nan 0.000 0.444 248 D N -0.566 119.838 120.400 0.007 0.000 2.144 248 D HA -0.082 4.558 4.640 -0.000 0.000 0.199 248 D C 2.020 178.297 176.300 -0.038 0.000 0.984 248 D CA 1.819 55.808 54.000 -0.018 0.000 0.834 248 D CB -0.562 40.237 40.800 -0.002 0.000 0.955 248 D HN 0.408 nan 8.370 nan 0.000 0.465 249 T N 0.872 115.410 114.554 -0.026 0.000 2.777 249 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 249 T C 2.228 176.878 174.700 -0.083 0.000 1.040 249 T CA 0.479 62.551 62.100 -0.047 0.000 1.141 249 T CB -0.235 68.623 68.868 -0.016 0.000 0.868 249 T HN 0.106 nan 8.240 nan 0.000 0.444 250 L N 0.656 121.830 121.223 -0.081 0.000 2.012 250 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 250 L C 2.924 179.713 176.870 -0.134 0.000 1.073 250 L CA 1.580 56.349 54.840 -0.119 0.000 0.748 250 L CB -0.570 41.376 42.059 -0.187 0.000 0.891 250 L HN 0.296 nan 8.230 nan 0.000 0.431 251 Q N -0.488 119.233 119.800 -0.131 0.000 2.046 251 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 251 Q C 2.150 178.088 176.000 -0.104 0.000 0.975 251 Q CA 1.393 57.127 55.803 -0.115 0.000 0.836 251 Q CB -0.401 28.277 28.738 -0.100 0.000 0.896 251 Q HN 0.594 nan 8.270 nan 0.000 0.428 252 G N 0.777 109.518 108.800 -0.099 0.000 2.770 252 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.212 252 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.212 252 G C 1.241 176.048 174.900 -0.154 0.000 1.357 252 G CA 0.429 45.468 45.100 -0.103 0.000 0.837 252 G HN 0.183 nan 8.290 nan 0.000 0.610 253 L N -0.350 120.743 121.223 -0.217 0.000 2.141 253 L HA 0.058 4.398 4.340 -0.000 0.000 0.209 253 L C 2.694 179.270 176.870 -0.490 0.000 1.094 253 L CA 0.426 55.016 54.840 -0.416 0.000 0.763 253 L CB -0.180 41.541 42.059 -0.564 0.000 0.908 253 L HN 0.147 nan 8.230 nan 0.000 0.437 254 L N -0.844 120.197 121.223 -0.303 0.000 2.567 254 L HA 0.191 4.531 4.340 -0.000 0.000 0.225 254 L C 1.398 178.198 176.870 -0.116 0.000 1.119 254 L CA 0.610 55.328 54.840 -0.204 0.000 0.871 254 L CB -0.084 41.905 42.059 -0.117 0.000 1.036 254 L HN 0.315 nan 8.230 nan 0.000 0.459 255 G N 0.785 109.512 108.800 -0.122 0.000 2.221 255 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.265 255 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.265 255 G C 0.214 175.066 174.900 -0.079 0.000 1.041 255 G CA 0.107 45.155 45.100 -0.088 0.000 0.807 255 G HN 0.285 nan 8.290 nan 0.000 0.502 256 I N 0.063 120.576 120.570 -0.095 0.000 2.440 256 I HA 0.456 4.626 4.170 -0.000 0.000 0.294 256 I C 0.757 176.803 176.117 -0.118 0.000 0.995 256 I CA -0.859 60.380 61.300 -0.102 0.000 1.306 256 I CB 1.318 39.248 38.000 -0.117 0.000 1.407 256 I HN -0.003 nan 8.210 nan 0.000 0.501 257 I N 6.936 127.439 120.570 -0.111 0.000 2.321 257 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 257 I C -0.318 175.722 176.117 -0.129 0.000 0.998 257 I CA -0.374 60.861 61.300 -0.108 0.000 1.227 257 I CB 1.061 39.011 38.000 -0.083 0.000 1.368 257 I HN 0.334 nan 8.210 nan 0.000 0.466 258 I N 8.673 129.152 120.570 -0.152 0.000 2.297 258 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 258 I C -1.410 174.656 176.117 -0.085 0.000 1.033 258 I CA -1.420 59.780 61.300 -0.166 0.000 1.253 258 I CB 0.966 38.793 38.000 -0.289 0.000 1.396 258 I HN 0.443 nan 8.210 nan 0.000 0.476 259 P HA -0.054 nan 4.420 nan 0.000 0.225 259 P C 0.085 177.381 177.300 -0.007 0.000 1.156 259 P CA 1.074 64.156 63.100 -0.030 0.000 0.787 259 P CB 0.234 31.919 31.700 -0.024 0.000 0.802 260 D N -0.894 119.515 120.400 0.014 0.000 2.363 260 D HA 0.115 4.755 4.640 -0.000 0.000 0.258 260 D C 0.733 177.085 176.300 0.087 0.000 1.259 260 D CA -0.392 53.633 54.000 0.042 0.000 0.921 260 D CB 0.533 41.361 40.800 0.046 0.000 1.201 260 D HN -0.233 nan 8.370 nan 0.000 0.524 261 R N 1.127 121.667 120.500 0.067 0.000 2.092 261 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 261 R C 1.372 177.771 176.300 0.165 0.000 1.119 261 R CA 1.553 57.721 56.100 0.114 0.000 0.970 261 R CB 0.283 30.617 30.300 0.057 0.000 0.864 261 R HN 0.237 nan 8.270 nan 0.000 0.440 262 T N 0.544 115.158 114.554 0.100 0.000 2.652 262 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 262 T C 1.801 176.553 174.700 0.087 0.000 1.039 262 T CA 1.617 63.765 62.100 0.080 0.000 1.153 262 T CB -0.341 68.555 68.868 0.046 0.000 0.863 262 T HN 0.448 nan 8.240 nan 0.000 0.428 263 A N 0.654 123.528 122.820 0.089 0.000 1.969 263 A HA 0.027 4.347 4.320 -0.000 0.000 0.218 263 A C 2.011 179.666 177.584 0.118 0.000 1.169 263 A CA 1.185 53.264 52.037 0.070 0.000 0.635 263 A CB -0.887 18.141 19.000 0.046 0.000 0.810 263 A HN 0.497 nan 8.150 nan 0.000 0.445 264 F N 0.862 120.854 119.950 0.069 0.000 2.075 264 F HA -0.142 4.385 4.527 0.000 0.000 0.297 264 F C 2.168 178.061 175.800 0.154 0.000 1.113 264 F CA 2.226 60.322 58.000 0.159 0.000 1.218 264 F CB -0.305 38.775 39.000 0.134 0.000 0.984 264 F HN 0.338 nan 8.300 nan 0.000 0.472 265 E N 0.206 120.498 120.200 0.152 0.000 2.051 265 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 265 E C 2.379 178.955 176.600 -0.040 0.000 0.991 265 E CA 1.031 57.449 56.400 0.030 0.000 0.799 265 E CB -0.458 29.308 29.700 0.110 0.000 0.748 265 E HN 0.512 nan 8.360 nan 0.000 0.449 266 A N 1.600 124.414 122.820 -0.009 0.000 1.883 266 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 266 A C 2.068 179.614 177.584 -0.062 0.000 1.186 266 A CA 2.071 54.091 52.037 -0.027 0.000 0.624 266 A CB -0.448 18.541 19.000 -0.017 0.000 0.822 266 A HN 0.099 nan 8.150 nan 0.000 0.444 267 K N -0.651 119.691 120.400 -0.096 0.000 2.097 267 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 267 K C 1.710 178.276 176.600 -0.057 0.000 1.050 267 K CA 1.321 57.521 56.287 -0.146 0.000 0.938 267 K CB -0.254 32.035 32.500 -0.351 0.000 0.718 267 K HN 0.167 nan 8.250 nan 0.000 0.442 268 V N 1.344 121.207 119.914 -0.084 0.000 2.407 268 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 268 V C 2.376 178.438 176.094 -0.053 0.000 1.055 268 V CA 1.830 64.073 62.300 -0.094 0.000 1.049 268 V CB -0.429 31.179 31.823 -0.359 0.000 0.662 268 V HN 0.340 nan 8.190 nan 0.000 0.455 269 R N -0.300 120.167 120.500 -0.054 0.000 2.057 269 R HA -0.132 4.208 4.340 -0.000 0.000 0.229 269 R C 2.345 178.631 176.300 -0.023 0.000 1.136 269 R CA 1.628 57.710 56.100 -0.030 0.000 0.952 269 R CB -0.311 29.975 30.300 -0.024 0.000 0.848 269 R HN 0.572 nan 8.270 nan 0.000 0.430 270 E N -0.304 119.877 120.200 -0.031 0.000 2.130 270 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 270 E C 1.632 178.219 176.600 -0.022 0.000 0.998 270 E CA 1.870 58.251 56.400 -0.031 0.000 0.806 270 E CB -0.020 29.650 29.700 -0.049 0.000 0.738 270 E HN 0.444 nan 8.360 nan 0.000 0.459 271 T N -2.266 112.280 114.554 -0.013 0.000 3.086 271 T HA 0.186 4.536 4.350 -0.000 0.000 0.250 271 T C 0.351 175.062 174.700 0.017 0.000 1.074 271 T CA -0.175 61.929 62.100 0.007 0.000 0.988 271 T CB -0.005 68.884 68.868 0.036 0.000 0.988 271 T HN 0.032 nan 8.240 nan 0.000 0.530 272 K N 0.210 120.614 120.400 0.007 0.000 3.117 272 K HA -0.146 4.174 4.320 -0.000 0.000 0.269 272 K C 0.628 177.233 176.600 0.007 0.000 1.098 272 K CA 0.566 56.856 56.287 0.004 0.000 0.785 272 K CB -2.264 30.239 32.500 0.004 0.000 1.242 272 K HN 0.449 nan 8.250 nan 0.000 0.491 273 I N -0.018 120.557 120.570 0.008 0.000 2.493 273 I HA -0.170 4.000 4.170 -0.000 0.000 0.254 273 I C 1.376 177.489 176.117 -0.008 0.000 1.160 273 I CA 0.970 62.269 61.300 -0.001 0.000 1.445 273 I CB -0.086 37.901 38.000 -0.022 0.000 1.086 273 I HN 0.256 nan 8.210 nan 0.000 0.433 274 V N 0.000 119.907 119.914 -0.011 0.000 2.409 274 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 274 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 274 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 274 V HN 0.000 nan 8.190 nan 0.000 0.556