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 3ll5_1_A DATA FIRST_RESID 0 DATA SEQUENCE TXXILKIGGS VITDKSAYRT ARTYAIRSIV KVLSGIEDLV CVVHGGGSFG DATA SEQUENCE HIKAXEFGLP GPKNPRSSIG YSIVHRDXEN LDLXVIDAXI EXGXRPISVP DATA SEQUENCE ISALRYDGRF DYTPLIRYID AGFVPVSYGD VYIKDEHSYG IYSGDDIXAD DATA SEQUENCE XAELLKPDVA VFLTDVDGIY SKDPKRNPDA VLLRDIDTNX XXXXXXXXXX DATA SEQUENCE XXIGKKFESX VKXKSSVKNG VYLINGNHPE RIGDIGKESF IGTVIR 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.696 174.700 -0.007 0.000 1.109 0 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 0 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 4 L N 3.739 124.885 121.223 -0.129 0.000 2.455 4 L HA 0.643 4.982 4.340 -0.002 0.000 0.264 4 L C -1.354 175.398 176.870 -0.196 0.000 0.968 4 L CA -0.405 54.341 54.840 -0.158 0.000 0.827 4 L CB 1.982 43.995 42.059 -0.076 0.000 1.317 4 L HN 0.842 nan 8.230 nan 0.000 0.407 5 K N 5.133 125.357 120.400 -0.293 0.000 2.244 5 K HA 0.584 4.904 4.320 -0.002 0.000 0.260 5 K C -1.415 175.155 176.600 -0.052 0.000 0.951 5 K CA -0.570 55.594 56.287 -0.206 0.000 0.826 5 K CB 1.367 33.663 32.500 -0.340 0.000 1.108 5 K HN 0.643 nan 8.250 nan 0.000 0.433 6 I N 3.781 124.366 120.570 0.025 0.000 2.297 6 I HA 0.221 4.390 4.170 -0.002 0.000 0.291 6 I C 0.759 176.933 176.117 0.094 0.000 1.033 6 I CA -0.670 60.662 61.300 0.052 0.000 1.253 6 I CB 1.481 39.500 38.000 0.032 0.000 1.396 6 I HN 0.739 nan 8.210 nan 0.000 0.476 7 G N 3.836 112.699 108.800 0.105 0.000 2.406 7 G HA2 0.251 4.210 3.960 -0.002 0.000 0.251 7 G HA3 0.251 4.210 3.960 -0.002 0.000 0.251 7 G C 1.097 176.059 174.900 0.104 0.000 1.271 7 G CA -0.153 45.027 45.100 0.132 0.000 0.859 7 G HN 0.880 nan 8.290 nan 0.000 0.540 8 G N 1.056 109.939 108.800 0.138 0.000 2.475 8 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.220 8 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.220 8 G C 2.098 177.057 174.900 0.100 0.000 1.125 8 G CA 1.646 46.827 45.100 0.136 0.000 0.755 8 G HN 0.978 nan 8.290 nan 0.000 0.565 9 S N -0.609 115.143 115.700 0.088 0.000 2.447 9 S HA 0.039 4.508 4.470 -0.002 0.000 0.233 9 S C 2.045 176.670 174.600 0.042 0.000 1.006 9 S CA 1.182 59.419 58.200 0.061 0.000 0.957 9 S CB 0.170 63.403 63.200 0.055 0.000 0.773 9 S HN 0.165 nan 8.310 nan 0.000 0.507 10 V N 1.702 121.634 119.914 0.030 0.000 3.263 10 V HA 0.325 4.445 4.120 -0.002 0.000 0.248 10 V C 1.685 177.739 176.094 -0.067 0.000 1.145 10 V CA 0.527 62.825 62.300 -0.003 0.000 1.107 10 V CB 0.026 31.852 31.823 0.005 0.000 0.797 10 V HN 0.711 nan 8.190 nan 0.000 0.467 11 I N -0.123 120.402 120.570 -0.075 0.000 3.793 11 I HA 0.278 4.447 4.170 -0.002 0.000 0.315 11 I C 0.760 176.805 176.117 -0.120 0.000 1.275 11 I CA 0.649 61.856 61.300 -0.154 0.000 1.214 11 I CB -0.204 37.681 38.000 -0.192 0.000 1.018 11 I HN 0.381 nan 8.210 nan 0.000 0.439 12 T N -2.344 112.197 114.554 -0.020 0.000 2.883 12 T HA 0.330 4.679 4.350 -0.002 0.000 0.296 12 T C -1.009 173.730 174.700 0.064 0.000 1.117 12 T CA -0.748 61.392 62.100 0.066 0.000 1.006 12 T CB 2.455 71.440 68.868 0.195 0.000 1.191 12 T HN 0.085 nan 8.240 nan 0.000 0.508 13 D N 0.779 121.226 120.400 0.078 0.000 2.380 13 D HA 0.293 4.932 4.640 -0.002 0.000 0.230 13 D C 0.879 177.220 176.300 0.070 0.000 1.154 13 D CA -0.423 53.616 54.000 0.065 0.000 0.859 13 D CB 1.216 42.051 40.800 0.058 0.000 1.045 13 D HN 0.562 nan 8.370 nan 0.000 0.495 14 K N 1.302 121.742 120.400 0.067 0.000 2.362 14 K HA -0.070 4.249 4.320 -0.002 0.000 0.200 14 K C 1.545 178.182 176.600 0.062 0.000 1.046 14 K CA 0.727 57.058 56.287 0.074 0.000 0.952 14 K CB 0.212 32.739 32.500 0.044 0.000 0.753 14 K HN 0.396 nan 8.250 nan 0.000 0.466 15 S N -0.466 115.264 115.700 0.048 0.000 2.548 15 S HA 0.191 4.660 4.470 -0.002 0.000 0.215 15 S C 0.556 175.185 174.600 0.048 0.000 0.976 15 S CA -0.383 57.842 58.200 0.042 0.000 0.908 15 S CB 0.518 63.736 63.200 0.029 0.000 0.781 15 S HN 0.131 nan 8.310 nan 0.000 0.519 16 A N 1.212 124.061 122.820 0.049 0.000 2.375 16 A HA 0.551 4.870 4.320 -0.002 0.000 0.291 16 A C -0.713 176.892 177.584 0.035 0.000 1.160 16 A CA -0.730 51.335 52.037 0.046 0.000 0.747 16 A CB 0.209 19.224 19.000 0.025 0.000 1.170 16 A HN 0.373 nan 8.150 nan 0.000 0.458 17 Y N 3.274 123.524 120.300 -0.083 0.000 2.944 17 Y HA -0.043 4.506 4.550 -0.002 0.000 0.340 17 Y C 1.257 176.973 175.900 -0.308 0.000 1.275 17 Y CA 1.575 59.581 58.100 -0.155 0.000 1.590 17 Y CB -0.130 38.267 38.460 -0.105 0.000 1.218 17 Y HN 0.868 nan 8.280 nan 0.000 0.576 18 R N 2.282 122.141 120.500 -1.069 0.000 3.531 18 R HA -0.171 4.168 4.340 -0.002 0.000 0.280 18 R C -0.695 175.090 176.300 -0.858 0.000 1.130 18 R CA 1.010 56.070 56.100 -1.734 0.000 0.757 18 R CB -2.453 26.967 30.300 -1.467 0.000 1.218 18 R HN 0.704 nan 8.270 nan 0.000 0.454 19 T N 0.475 114.794 114.554 -0.391 0.000 2.801 19 T HA 0.570 4.919 4.350 -0.002 0.000 0.306 19 T C 0.317 175.127 174.700 0.184 0.000 1.020 19 T CA -0.003 62.072 62.100 -0.043 0.000 0.948 19 T CB 1.483 70.341 68.868 -0.017 0.000 0.962 19 T HN 0.385 nan 8.240 nan 0.000 0.465 20 A N 3.764 126.735 122.820 0.251 0.000 2.279 20 A HA 0.693 5.012 4.320 -0.002 0.000 0.303 20 A C 0.254 177.828 177.584 -0.017 0.000 1.108 20 A CA -0.823 51.301 52.037 0.144 0.000 0.830 20 A CB 0.613 19.631 19.000 0.031 0.000 1.106 20 A HN 0.787 nan 8.150 nan 0.000 0.493 21 R N 1.329 121.725 120.500 -0.174 0.000 2.335 21 R HA 0.276 4.616 4.340 -0.002 0.000 0.302 21 R C 0.313 176.266 176.300 -0.577 0.000 1.147 21 R CA -0.203 55.638 56.100 -0.433 0.000 1.111 21 R CB 0.792 30.709 30.300 -0.639 0.000 1.122 21 R HN 0.835 nan 8.270 nan 0.000 0.557 22 T N 1.222 115.595 114.554 -0.302 0.000 2.746 22 T HA -0.201 4.148 4.350 -0.002 0.000 0.267 22 T C 1.473 176.065 174.700 -0.179 0.000 1.039 22 T CA 1.733 63.723 62.100 -0.184 0.000 1.142 22 T CB -0.186 68.659 68.868 -0.039 0.000 0.866 22 T HN 0.641 nan 8.240 nan 0.000 0.444 23 Y N 1.332 121.611 120.300 -0.036 0.000 2.165 23 Y HA 0.072 4.621 4.550 -0.001 0.000 0.286 23 Y C 2.574 178.450 175.900 -0.040 0.000 1.155 23 Y CA 0.591 58.671 58.100 -0.034 0.000 1.164 23 Y CB -1.189 37.254 38.460 -0.027 0.000 0.978 23 Y HN 0.137 nan 8.280 nan 0.000 0.513 24 A N 1.289 123.786 122.820 -0.538 0.000 1.898 24 A HA -0.064 4.255 4.320 -0.002 0.000 0.216 24 A C 2.303 179.772 177.584 -0.191 0.000 1.181 24 A CA 1.692 53.557 52.037 -0.286 0.000 0.620 24 A CB -1.099 17.637 19.000 -0.441 0.000 0.819 24 A HN 0.580 nan 8.150 nan 0.000 0.442 25 I N -0.849 119.575 120.570 -0.244 0.000 2.179 25 I HA -0.291 3.878 4.170 -0.002 0.000 0.242 25 I C 2.845 178.891 176.117 -0.118 0.000 1.088 25 I CA 1.520 62.709 61.300 -0.185 0.000 1.357 25 I CB -0.286 37.582 38.000 -0.220 0.000 1.051 25 I HN 0.299 nan 8.210 nan 0.000 0.409 26 R N -0.205 120.240 120.500 -0.092 0.000 2.075 26 R HA -0.143 4.196 4.340 -0.002 0.000 0.232 26 R C 2.557 178.841 176.300 -0.026 0.000 1.126 26 R CA 1.614 57.685 56.100 -0.048 0.000 0.963 26 R CB -0.456 29.831 30.300 -0.021 0.000 0.858 26 R HN 0.264 nan 8.270 nan 0.000 0.435 27 S N 0.809 116.502 115.700 -0.011 0.000 2.356 27 S HA -0.111 4.358 4.470 -0.002 0.000 0.223 27 S C 1.964 176.560 174.600 -0.006 0.000 1.032 27 S CA 1.063 59.267 58.200 0.007 0.000 1.005 27 S CB -0.136 63.085 63.200 0.035 0.000 0.867 27 S HN 0.198 nan 8.310 nan 0.000 0.449 28 I N 1.050 121.604 120.570 -0.026 0.000 2.142 28 I HA -0.145 4.024 4.170 -0.002 0.000 0.240 28 I C 2.322 178.424 176.117 -0.024 0.000 1.078 28 I CA 1.173 62.459 61.300 -0.024 0.000 1.343 28 I CB -0.461 37.515 38.000 -0.041 0.000 1.046 28 I HN 0.196 nan 8.210 nan 0.000 0.405 29 V N 1.027 120.919 119.914 -0.037 0.000 2.392 29 V HA -0.323 3.796 4.120 -0.002 0.000 0.249 29 V C 2.504 178.585 176.094 -0.022 0.000 1.059 29 V CA 2.048 64.328 62.300 -0.034 0.000 1.051 29 V CB -0.762 31.033 31.823 -0.047 0.000 0.658 29 V HN 0.433 nan 8.190 nan 0.000 0.455 30 K N 0.097 120.487 120.400 -0.017 0.000 2.032 30 K HA -0.187 4.132 4.320 -0.002 0.000 0.209 30 K C 2.011 178.607 176.600 -0.006 0.000 1.048 30 K CA 1.953 58.235 56.287 -0.009 0.000 0.927 30 K CB -0.280 32.219 32.500 -0.003 0.000 0.712 30 K HN 0.309 nan 8.250 nan 0.000 0.441 31 V N 1.709 121.622 119.914 -0.002 0.000 2.307 31 V HA -0.244 3.875 4.120 -0.002 0.000 0.245 31 V C 2.317 178.408 176.094 -0.004 0.000 1.045 31 V CA 1.693 63.995 62.300 0.002 0.000 1.024 31 V CB -0.425 31.405 31.823 0.011 0.000 0.651 31 V HN 0.339 nan 8.190 nan 0.000 0.449 32 L N 1.036 122.254 121.223 -0.008 0.000 2.042 32 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 32 L C 2.723 179.585 176.870 -0.013 0.000 1.076 32 L CA 1.987 56.820 54.840 -0.012 0.000 0.749 32 L CB -1.010 41.040 42.059 -0.015 0.000 0.893 32 L HN 0.585 nan 8.230 nan 0.000 0.432 33 S N -0.016 115.676 115.700 -0.014 0.000 2.442 33 S HA -0.113 4.356 4.470 -0.002 0.000 0.236 33 S C 1.858 176.450 174.600 -0.014 0.000 1.007 33 S CA 1.001 59.192 58.200 -0.015 0.000 0.965 33 S CB -0.702 62.489 63.200 -0.015 0.000 0.773 33 S HN 0.458 nan 8.310 nan 0.000 0.504 34 G N 0.564 109.356 108.800 -0.012 0.000 2.985 34 G HA2 0.319 4.278 3.960 -0.002 0.000 0.209 34 G HA3 0.319 4.278 3.960 -0.002 0.000 0.209 34 G C 0.414 175.306 174.900 -0.014 0.000 1.165 34 G CA -0.354 44.739 45.100 -0.011 0.000 0.776 34 G HN 0.569 nan 8.290 nan 0.000 0.541 35 I N 1.230 121.791 120.570 -0.015 0.000 2.308 35 I HA 0.131 4.300 4.170 -0.002 0.000 0.293 35 I C 1.001 177.106 176.117 -0.019 0.000 1.078 35 I CA -0.151 61.138 61.300 -0.018 0.000 1.292 35 I CB 1.337 39.325 38.000 -0.020 0.000 1.423 35 I HN 0.156 nan 8.210 nan 0.000 0.493 36 E N 3.278 123.466 120.200 -0.019 0.000 2.208 36 E HA -0.129 4.220 4.350 -0.002 0.000 0.193 36 E C 0.281 176.871 176.600 -0.017 0.000 0.988 36 E CA 0.836 57.225 56.400 -0.018 0.000 0.828 36 E CB 0.273 29.962 29.700 -0.017 0.000 0.763 36 E HN 0.617 nan 8.360 nan 0.000 0.478 37 D N 0.573 120.963 120.400 -0.017 0.000 2.424 37 D HA 0.039 4.678 4.640 -0.002 0.000 0.220 37 D C -0.150 176.141 176.300 -0.014 0.000 1.150 37 D CA -0.158 53.833 54.000 -0.015 0.000 0.831 37 D CB 0.242 41.033 40.800 -0.015 0.000 0.981 37 D HN 0.046 nan 8.370 nan 0.000 0.500 38 L N 2.050 123.263 121.223 -0.016 0.000 2.530 38 L HA -0.016 4.323 4.340 -0.002 0.000 0.273 38 L C 1.187 178.052 176.870 -0.008 0.000 1.141 38 L CA 0.221 55.052 54.840 -0.016 0.000 0.905 38 L CB 0.766 42.815 42.059 -0.017 0.000 1.202 38 L HN -0.103 nan 8.230 nan 0.000 0.473 39 V N 2.315 122.224 119.914 -0.008 0.000 3.431 39 V HA 0.275 4.394 4.120 -0.002 0.000 0.253 39 V C 0.609 176.707 176.094 0.007 0.000 1.184 39 V CA 0.425 62.728 62.300 0.004 0.000 1.104 39 V CB -0.048 31.777 31.823 0.005 0.000 0.799 39 V HN 0.814 nan 8.190 nan 0.000 0.462 40 C N 0.124 119.416 119.300 -0.013 0.000 2.782 40 C HA 0.788 5.247 4.460 -0.002 0.000 0.328 40 C C -0.731 174.240 174.990 -0.033 0.000 1.145 40 C CA -0.334 58.672 59.018 -0.020 0.000 1.358 40 C CB 1.175 28.887 27.740 -0.046 0.000 1.841 40 C HN 0.305 nan 8.230 nan 0.000 0.477 41 V N 5.823 125.726 119.914 -0.019 0.000 2.555 41 V HA 0.686 4.805 4.120 -0.002 0.000 0.302 41 V C -0.167 175.918 176.094 -0.015 0.000 1.038 41 V CA -0.343 61.947 62.300 -0.017 0.000 0.887 41 V CB 1.816 33.647 31.823 0.012 0.000 0.991 41 V HN 0.789 nan 8.190 nan 0.000 0.434 42 V N 4.093 123.985 119.914 -0.037 0.000 2.815 42 V HA 0.668 4.787 4.120 -0.002 0.000 0.314 42 V C -0.722 175.392 176.094 0.033 0.000 1.064 42 V CA -0.676 61.596 62.300 -0.046 0.000 0.952 42 V CB 2.109 33.877 31.823 -0.093 0.000 1.020 42 V HN 1.170 nan 8.190 nan 0.000 0.439 43 H N 0.288 119.385 119.070 0.045 0.000 2.895 43 H HA 0.837 5.393 4.556 -0.002 0.000 0.373 43 H C -0.062 175.308 175.328 0.070 0.000 1.174 43 H CA -0.235 55.831 56.048 0.030 0.000 1.144 43 H CB 1.520 31.268 29.762 -0.023 0.000 1.793 43 H HN 0.796 nan 8.280 nan 0.000 0.551 44 G N -0.623 108.308 108.800 0.219 0.000 2.543 44 G HA2 0.420 4.379 3.960 -0.002 0.000 0.290 44 G HA3 0.420 4.379 3.960 -0.002 0.000 0.290 44 G C 0.518 175.558 174.900 0.233 0.000 1.310 44 G CA -0.582 44.634 45.100 0.193 0.000 1.025 44 G HN 0.936 nan 8.290 nan 0.000 0.502 45 G N -1.952 106.965 108.800 0.196 0.000 2.728 45 G HA2 0.455 4.414 3.960 -0.002 0.000 0.203 45 G HA3 0.455 4.414 3.960 -0.002 0.000 0.203 45 G C 1.191 176.248 174.900 0.261 0.000 1.073 45 G CA 1.000 46.201 45.100 0.169 0.000 0.778 45 G HN 1.747 nan 8.290 nan 0.000 0.553 46 G N 0.980 110.000 108.800 0.366 0.000 2.652 46 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.318 46 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.318 46 G C 1.676 176.800 174.900 0.373 0.000 1.295 46 G CA 2.109 47.434 45.100 0.375 0.000 0.999 46 G HN 1.378 nan 8.290 nan 0.000 0.548 47 S N -0.394 115.469 115.700 0.271 0.000 2.547 47 S HA 0.161 4.630 4.470 -0.002 0.000 0.235 47 S C 1.759 176.403 174.600 0.073 0.000 0.980 47 S CA 1.774 60.074 58.200 0.167 0.000 0.941 47 S CB -0.209 63.014 63.200 0.037 0.000 0.763 47 S HN 0.516 nan 8.310 nan 0.000 0.532 48 F N 1.393 121.368 119.950 0.041 0.000 2.765 48 F HA 0.404 4.930 4.527 -0.002 0.000 0.302 48 F C 2.044 177.868 175.800 0.039 0.000 1.111 48 F CA -0.002 57.990 58.000 -0.013 0.000 1.359 48 F CB 0.301 39.249 39.000 -0.086 0.000 1.097 48 F HN 0.412 nan 8.300 nan 0.000 0.577 49 G N -1.471 107.449 108.800 0.199 0.000 2.561 49 G HA2 0.003 3.962 3.960 -0.002 0.000 0.197 49 G HA3 0.003 3.962 3.960 -0.002 0.000 0.197 49 G C 1.234 176.154 174.900 0.034 0.000 1.250 49 G CA -0.018 45.104 45.100 0.035 0.000 0.703 49 G HN 0.171 nan 8.290 nan 0.000 0.625 50 H N 0.657 119.814 119.070 0.145 0.000 2.389 50 H HA 0.083 4.639 4.556 -0.001 0.000 0.299 50 H C 2.619 178.013 175.328 0.110 0.000 1.081 50 H CA 1.196 57.314 56.048 0.117 0.000 1.345 50 H CB 0.282 30.105 29.762 0.103 0.000 1.393 50 H HN 0.254 nan 8.280 nan 0.000 0.520 51 I N 0.809 121.522 120.570 0.238 0.000 2.193 51 I HA -0.214 3.955 4.170 -0.002 0.000 0.240 51 I C 2.386 178.565 176.117 0.104 0.000 1.084 51 I CA 0.966 62.356 61.300 0.150 0.000 1.365 51 I CB -0.072 38.017 38.000 0.148 0.000 1.064 51 I HN 0.026 nan 8.210 nan 0.000 0.410 52 K N 1.386 121.864 120.400 0.130 0.000 2.097 52 K HA 0.031 4.351 4.320 -0.002 0.000 0.205 52 K C 1.222 177.977 176.600 0.259 0.000 1.050 52 K CA 0.813 57.216 56.287 0.193 0.000 0.938 52 K CB -0.653 31.956 32.500 0.181 0.000 0.718 52 K HN 0.285 nan 8.250 nan 0.000 0.442 56 F N 1.088 121.043 119.950 0.008 0.000 2.765 56 F HA 0.292 4.818 4.527 -0.002 0.000 0.302 56 F C 1.390 177.221 175.800 0.052 0.000 1.111 56 F CA 1.001 59.016 58.000 0.026 0.000 1.359 56 F CB 1.525 40.540 39.000 0.024 0.000 1.097 56 F HN 0.214 nan 8.300 nan 0.000 0.577 57 G N 1.347 110.245 108.800 0.164 0.000 2.204 57 G HA2 -0.261 3.699 3.960 -0.002 0.000 0.244 57 G HA3 -0.261 3.699 3.960 -0.002 0.000 0.244 57 G C -0.349 174.652 174.900 0.168 0.000 1.062 57 G CA -0.384 44.799 45.100 0.140 0.000 0.798 57 G HN 0.249 nan 8.290 nan 0.000 0.496 58 L N 1.492 122.814 121.223 0.165 0.000 2.313 58 L HA 0.538 4.877 4.340 -0.002 0.000 0.283 58 L C -1.529 175.411 176.870 0.117 0.000 1.013 58 L CA -2.253 52.675 54.840 0.148 0.000 0.816 58 L CB 2.121 44.249 42.059 0.115 0.000 1.236 58 L HN 0.015 nan 8.230 nan 0.000 0.419 59 P HA 0.541 nan 4.420 nan 0.000 0.276 59 P C -0.305 177.064 177.300 0.115 0.000 1.252 59 P CA -0.089 63.078 63.100 0.113 0.000 0.802 59 P CB 1.918 33.673 31.700 0.091 0.000 1.035 60 G N 0.180 109.050 108.800 0.117 0.000 2.324 60 G HA2 0.293 4.252 3.960 -0.002 0.000 0.293 60 G HA3 0.293 4.252 3.960 -0.002 0.000 0.293 60 G C -3.372 171.569 174.900 0.068 0.000 1.297 60 G CA -0.857 44.298 45.100 0.091 0.000 0.853 60 G HN 0.392 nan 8.290 nan 0.000 0.535 61 P HA 0.220 nan 4.420 nan 0.000 0.269 61 P C -0.517 176.765 177.300 -0.031 0.000 1.209 61 P CA 0.137 63.227 63.100 -0.016 0.000 0.776 61 P CB 0.609 32.304 31.700 -0.010 0.000 0.876 62 K N 2.724 123.018 120.400 -0.178 0.000 2.368 62 K HA 0.227 4.546 4.320 -0.002 0.000 0.282 62 K C 0.537 177.127 176.600 -0.016 0.000 1.035 62 K CA 0.106 56.242 56.287 -0.251 0.000 0.973 62 K CB 0.006 32.234 32.500 -0.454 0.000 0.957 62 K HN 0.621 nan 8.250 nan 0.000 0.474 63 N N 1.461 120.227 118.700 0.111 0.000 3.116 63 N HA 0.213 4.952 4.740 -0.002 0.000 0.244 63 N C -2.895 172.699 175.510 0.140 0.000 1.485 63 N CA -1.483 51.624 53.050 0.095 0.000 0.884 63 N CB 1.033 39.563 38.487 0.072 0.000 1.415 63 N HN -0.022 nan 8.380 nan 0.000 0.524 64 P HA -0.123 nan 4.420 nan 0.000 0.218 64 P C 1.064 178.454 177.300 0.151 0.000 1.148 64 P CA 1.326 64.492 63.100 0.111 0.000 0.822 64 P CB 0.219 31.966 31.700 0.079 0.000 0.784 65 R N 0.171 120.773 120.500 0.170 0.000 2.062 65 R HA -0.071 4.268 4.340 -0.002 0.000 0.226 65 R C 2.184 178.698 176.300 0.357 0.000 1.125 65 R CA 2.093 58.348 56.100 0.257 0.000 0.966 65 R CB -0.782 29.621 30.300 0.172 0.000 0.861 65 R HN 0.183 nan 8.270 nan 0.000 0.433 66 S N -0.125 115.754 115.700 0.298 0.000 2.423 66 S HA -0.044 4.425 4.470 -0.002 0.000 0.231 66 S C 1.936 176.671 174.600 0.225 0.000 1.014 66 S CA 1.304 59.699 58.200 0.324 0.000 0.965 66 S CB -0.053 63.370 63.200 0.372 0.000 0.785 66 S HN 0.345 nan 8.310 nan 0.000 0.495 67 S N 1.863 117.713 115.700 0.250 0.000 2.383 67 S HA 0.106 4.575 4.470 -0.002 0.000 0.227 67 S C 1.776 176.368 174.600 -0.014 0.000 1.026 67 S CA 1.006 59.254 58.200 0.080 0.000 0.981 67 S CB -0.370 62.925 63.200 0.157 0.000 0.818 67 S HN 0.413 nan 8.310 nan 0.000 0.472 68 I N 1.852 122.439 120.570 0.028 0.000 2.252 68 I HA -0.085 4.084 4.170 -0.002 0.000 0.245 68 I C 2.661 178.605 176.117 -0.287 0.000 1.102 68 I CA 1.304 62.570 61.300 -0.057 0.000 1.385 68 I CB -1.897 36.125 38.000 0.037 0.000 1.064 68 I HN 0.351 nan 8.210 nan 0.000 0.414 69 G N -0.473 108.082 108.800 -0.408 0.000 2.422 69 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.218 69 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.218 69 G C 1.739 176.445 174.900 -0.323 0.000 1.146 69 G CA 0.509 45.130 45.100 -0.798 0.000 0.769 69 G HN 0.309 nan 8.290 nan 0.000 0.547 70 Y N 2.110 122.209 120.300 -0.336 0.000 2.081 70 Y HA -0.230 4.319 4.550 -0.001 0.000 0.280 70 Y C 3.184 178.970 175.900 -0.190 0.000 1.163 70 Y CA 2.149 60.053 58.100 -0.326 0.000 1.135 70 Y CB -0.240 37.880 38.460 -0.565 0.000 0.970 70 Y HN 0.242 nan 8.280 nan 0.000 0.498 71 S N 0.112 115.862 115.700 0.083 0.000 2.383 71 S HA -0.167 4.302 4.470 -0.002 0.000 0.227 71 S C 2.045 176.644 174.600 -0.002 0.000 1.026 71 S CA 1.555 59.801 58.200 0.076 0.000 0.981 71 S CB -0.430 62.790 63.200 0.033 0.000 0.818 71 S HN 0.448 nan 8.310 nan 0.000 0.472 72 I N 0.896 121.394 120.570 -0.120 0.000 2.202 72 I HA -0.121 4.048 4.170 -0.002 0.000 0.242 72 I C 2.162 178.244 176.117 -0.058 0.000 1.091 72 I CA 0.877 62.106 61.300 -0.119 0.000 1.368 72 I CB -0.410 37.424 38.000 -0.276 0.000 1.058 72 I HN 0.144 nan 8.210 nan 0.000 0.410 73 V N 0.366 120.224 119.914 -0.094 0.000 2.343 73 V HA -0.325 3.794 4.120 -0.002 0.000 0.247 73 V C 2.509 178.605 176.094 0.002 0.000 1.051 73 V CA 2.245 64.527 62.300 -0.030 0.000 1.036 73 V CB -0.905 30.876 31.823 -0.069 0.000 0.654 73 V HN 0.459 nan 8.190 nan 0.000 0.451 74 H N 0.524 119.531 119.070 -0.105 0.000 2.321 74 H HA -0.153 4.402 4.556 -0.002 0.000 0.300 74 H C 2.475 177.815 175.328 0.020 0.000 1.087 74 H CA 2.147 58.170 56.048 -0.041 0.000 1.319 74 H CB -0.161 29.562 29.762 -0.064 0.000 1.379 74 H HN 0.092 nan 8.280 nan 0.000 0.501 75 R N 1.328 121.780 120.500 -0.079 0.000 2.080 75 R HA -0.101 4.238 4.340 -0.002 0.000 0.236 75 R C 0.060 176.303 176.300 -0.095 0.000 1.137 75 R CA 1.411 57.451 56.100 -0.099 0.000 0.943 75 R CB -0.928 29.367 30.300 -0.010 0.000 0.846 75 R HN 0.410 nan 8.270 nan 0.000 0.431 79 N N 1.574 120.150 118.700 -0.207 0.000 2.084 79 N HA -0.140 4.600 4.740 -0.002 0.000 0.190 79 N C 1.906 177.226 175.510 -0.317 0.000 1.030 79 N CA 1.231 54.184 53.050 -0.160 0.000 0.849 79 N CB 0.072 38.555 38.487 -0.006 0.000 1.012 79 N HN -0.032 nan 8.380 nan 0.000 0.423 80 L N 1.607 122.500 121.223 -0.550 0.000 2.012 80 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 80 L C 1.757 178.252 176.870 -0.626 0.000 1.073 80 L CA 1.870 56.193 54.840 -0.863 0.000 0.748 80 L CB -0.754 40.613 42.059 -1.153 0.000 0.891 80 L HN 0.134 nan 8.230 nan 0.000 0.431 81 D N -0.887 119.199 120.400 -0.524 0.000 2.149 81 D HA -0.158 4.481 4.640 -0.002 0.000 0.198 81 D C 1.256 177.398 176.300 -0.263 0.000 0.990 81 D CA 0.906 54.688 54.000 -0.362 0.000 0.839 81 D CB -0.087 40.461 40.800 -0.420 0.000 0.948 81 D HN 0.323 nan 8.370 nan 0.000 0.460 85 I N 1.533 122.035 120.570 -0.114 0.000 2.226 85 I HA -0.181 3.988 4.170 -0.002 0.000 0.245 85 I C 2.197 178.279 176.117 -0.058 0.000 1.100 85 I CA 2.045 63.308 61.300 -0.062 0.000 1.374 85 I CB -0.884 37.087 38.000 -0.047 0.000 1.057 85 I HN 0.413 nan 8.210 nan 0.000 0.413 86 D N 1.077 121.433 120.400 -0.073 0.000 2.144 86 D HA -0.028 4.611 4.640 -0.002 0.000 0.199 86 D C 1.349 177.618 176.300 -0.053 0.000 0.984 86 D CA 0.876 54.841 54.000 -0.058 0.000 0.834 86 D CB -0.040 40.721 40.800 -0.065 0.000 0.955 86 D HN 0.280 nan 8.370 nan 0.000 0.465 95 P HA 0.401 nan 4.420 nan 0.000 0.278 95 P C -0.741 176.580 177.300 0.036 0.000 1.258 95 P CA -0.522 62.618 63.100 0.067 0.000 0.811 95 P CB 1.495 33.208 31.700 0.021 0.000 1.063 96 I N 0.507 121.023 120.570 -0.090 0.000 2.649 96 I HA 0.230 4.399 4.170 -0.002 0.000 0.289 96 I C -0.670 175.306 176.117 -0.236 0.000 1.222 96 I CA -0.365 60.763 61.300 -0.287 0.000 1.046 96 I CB 1.791 39.327 38.000 -0.774 0.000 1.272 96 I HN 0.416 nan 8.210 nan 0.000 0.425 97 S N 6.358 121.979 115.700 -0.130 0.000 2.565 97 S HA 0.746 5.215 4.470 -0.002 0.000 0.274 97 S C -0.568 173.998 174.600 -0.056 0.000 1.309 97 S CA -0.500 57.691 58.200 -0.015 0.000 1.043 97 S CB 1.399 64.669 63.200 0.115 0.000 0.939 97 S HN 0.515 nan 8.310 nan 0.000 0.504 98 V N 4.419 124.308 119.914 -0.042 0.000 2.385 98 V HA 0.383 4.502 4.120 -0.002 0.000 0.277 98 V C -2.590 173.429 176.094 -0.126 0.000 1.012 98 V CA -1.663 60.619 62.300 -0.030 0.000 0.832 98 V CB 0.851 32.699 31.823 0.042 0.000 1.028 98 V HN 0.765 nan 8.190 nan 0.000 0.436 99 P HA 0.293 nan 4.420 nan 0.000 0.276 99 P C 1.037 178.159 177.300 -0.296 0.000 1.230 99 P CA -0.339 62.560 63.100 -0.335 0.000 0.776 99 P CB 1.001 32.668 31.700 -0.055 0.000 0.888 100 I N 2.159 122.472 120.570 -0.428 0.000 2.335 100 I HA -0.213 3.957 4.170 -0.002 0.000 0.251 100 I C 2.005 177.922 176.117 -0.333 0.000 1.129 100 I CA 1.822 62.824 61.300 -0.497 0.000 1.402 100 I CB -1.685 35.922 38.000 -0.655 0.000 1.069 100 I HN 0.348 nan 8.210 nan 0.000 0.424 101 S N 0.676 116.224 115.700 -0.252 0.000 2.469 101 S HA -0.029 4.440 4.470 -0.002 0.000 0.238 101 S C 1.765 176.310 174.600 -0.091 0.000 0.998 101 S CA 0.826 58.927 58.200 -0.165 0.000 0.957 101 S CB -0.370 62.576 63.200 -0.423 0.000 0.764 101 S HN 0.409 nan 8.310 nan 0.000 0.514 102 A N 0.318 123.083 122.820 -0.092 0.000 2.390 102 A HA 0.578 4.897 4.320 -0.002 0.000 0.232 102 A C 0.530 178.109 177.584 -0.009 0.000 1.233 102 A CA -0.468 51.548 52.037 -0.034 0.000 0.907 102 A CB 0.020 19.009 19.000 -0.019 0.000 0.967 102 A HN 0.482 nan 8.150 nan 0.000 0.512 103 L N 0.661 121.877 121.223 -0.011 0.000 2.357 103 L HA 0.398 4.737 4.340 -0.002 0.000 0.273 103 L C 0.360 177.277 176.870 0.078 0.000 1.080 103 L CA -0.846 54.002 54.840 0.013 0.000 0.803 103 L CB 1.007 43.043 42.059 -0.039 0.000 1.174 103 L HN 0.257 nan 8.230 nan 0.000 0.443 104 R N 1.053 121.576 120.500 0.037 0.000 2.643 104 R HA 0.170 4.509 4.340 -0.002 0.000 0.270 104 R C -1.199 175.124 176.300 0.039 0.000 1.061 104 R CA -0.015 56.105 56.100 0.033 0.000 1.107 104 R CB 0.449 30.736 30.300 -0.020 0.000 0.999 104 R HN 0.387 nan 8.270 nan 0.000 0.460 105 Y N 1.350 121.557 120.300 -0.155 0.000 2.406 105 Y HA 0.209 4.758 4.550 -0.001 0.000 0.340 105 Y C -0.827 174.915 175.900 -0.263 0.000 0.975 105 Y CA -0.831 57.044 58.100 -0.374 0.000 1.056 105 Y CB 1.721 39.928 38.460 -0.422 0.000 1.210 105 Y HN 0.622 nan 8.280 nan 0.000 0.448 106 D N 4.134 123.967 120.400 -0.945 0.000 2.785 106 D HA 0.251 4.890 4.640 -0.002 0.000 0.324 106 D C 0.905 176.707 176.300 -0.830 0.000 1.523 106 D CA 0.686 54.276 54.000 -0.683 0.000 0.789 106 D CB 0.944 41.545 40.800 -0.332 0.000 1.171 106 D HN 1.000 nan 8.370 nan 0.000 0.447 107 G N 1.535 109.371 108.800 -1.607 0.000 2.284 107 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.216 107 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.216 107 G C 0.545 175.094 174.900 -0.584 0.000 1.009 107 G CA -0.444 44.121 45.100 -0.892 0.000 0.625 107 G HN 0.267 nan 8.290 nan 0.000 0.501 108 R N -0.853 119.284 120.500 -0.606 0.000 2.912 108 R HA 0.708 5.047 4.340 -0.002 0.000 0.262 108 R C -1.027 174.957 176.300 -0.527 0.000 1.057 108 R CA -0.865 55.016 56.100 -0.365 0.000 0.981 108 R CB 1.042 31.265 30.300 -0.128 0.000 1.201 108 R HN 0.033 nan 8.270 nan 0.000 0.484 109 F N 0.239 120.033 119.950 -0.261 0.000 2.385 109 F HA 0.129 4.655 4.527 -0.002 0.000 0.336 109 F C 0.720 176.204 175.800 -0.526 0.000 1.100 109 F CA -0.405 57.311 58.000 -0.473 0.000 1.116 109 F CB 0.821 39.287 39.000 -0.890 0.000 1.166 109 F HN 0.292 nan 8.300 nan 0.000 0.511 110 D N 2.303 122.583 120.400 -0.200 0.000 2.402 110 D HA 0.031 4.670 4.640 -0.002 0.000 0.235 110 D C -0.094 176.138 176.300 -0.113 0.000 1.226 110 D CA 0.034 53.960 54.000 -0.123 0.000 0.918 110 D CB 0.002 40.762 40.800 -0.067 0.000 1.043 110 D HN 0.360 nan 8.370 nan 0.000 0.506 111 Y N 1.966 122.301 120.300 0.058 0.000 2.462 111 Y HA 0.032 4.581 4.550 -0.002 0.000 0.293 111 Y C 2.285 178.198 175.900 0.021 0.000 1.195 111 Y CA 0.013 58.137 58.100 0.041 0.000 1.276 111 Y CB -0.059 38.429 38.460 0.046 0.000 1.082 111 Y HN 0.314 nan 8.280 nan 0.000 0.514 112 T N 0.943 115.569 114.554 0.121 0.000 2.653 112 T HA -0.189 4.160 4.350 -0.002 0.000 0.268 112 T C -0.421 174.294 174.700 0.025 0.000 1.035 112 T CA 1.848 63.983 62.100 0.058 0.000 1.154 112 T CB -1.072 67.805 68.868 0.014 0.000 0.862 112 T HN 0.265 nan 8.240 nan 0.000 0.441 113 P HA 0.028 nan 4.420 nan 0.000 0.217 113 P C 1.716 179.029 177.300 0.021 0.000 1.150 113 P CA 0.608 63.682 63.100 -0.043 0.000 0.832 113 P CB -0.179 31.535 31.700 0.024 0.000 0.787 114 L N -0.984 120.338 121.223 0.165 0.000 2.046 114 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 114 L C 2.029 178.984 176.870 0.141 0.000 1.077 114 L CA 1.550 56.520 54.840 0.216 0.000 0.747 114 L CB -0.545 41.628 42.059 0.190 0.000 0.896 114 L HN -0.141 nan 8.230 nan 0.000 0.432 115 I N -0.221 120.400 120.570 0.086 0.000 2.226 115 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 115 I C 2.653 178.784 176.117 0.024 0.000 1.100 115 I CA 1.371 62.702 61.300 0.053 0.000 1.374 115 I CB -1.331 36.695 38.000 0.043 0.000 1.057 115 I HN 0.319 nan 8.210 nan 0.000 0.413 116 R N -0.373 120.100 120.500 -0.044 0.000 2.117 116 R HA -0.221 4.118 4.340 -0.002 0.000 0.243 116 R C 2.352 178.593 176.300 -0.099 0.000 1.143 116 R CA 1.585 57.613 56.100 -0.120 0.000 0.968 116 R CB -0.335 29.822 30.300 -0.238 0.000 0.863 116 R HN 0.298 nan 8.270 nan 0.000 0.444 117 Y N 0.388 120.711 120.300 0.039 0.000 2.220 117 Y HA -0.105 4.444 4.550 -0.001 0.000 0.291 117 Y C 2.115 178.128 175.900 0.188 0.000 1.129 117 Y CA 0.901 59.050 58.100 0.082 0.000 1.161 117 Y CB -0.274 38.176 38.460 -0.016 0.000 0.997 117 Y HN -0.018 nan 8.280 nan 0.000 0.522 118 I N -0.169 120.550 120.570 0.249 0.000 2.163 118 I HA -0.320 3.849 4.170 -0.002 0.000 0.243 118 I C 1.832 178.030 176.117 0.134 0.000 1.085 118 I CA 1.620 63.020 61.300 0.166 0.000 1.347 118 I CB -0.399 37.658 38.000 0.095 0.000 1.044 118 I HN 0.142 nan 8.210 nan 0.000 0.408 119 D N 1.197 121.658 120.400 0.103 0.000 2.144 119 D HA -0.139 4.500 4.640 -0.002 0.000 0.199 119 D C 2.060 178.415 176.300 0.092 0.000 0.984 119 D CA 1.556 55.597 54.000 0.070 0.000 0.834 119 D CB -0.155 40.669 40.800 0.040 0.000 0.955 119 D HN 0.369 nan 8.370 nan 0.000 0.465 120 A N -0.614 122.302 122.820 0.159 0.000 2.238 120 A HA 0.417 4.736 4.320 -0.002 0.000 0.208 120 A C 1.736 179.404 177.584 0.141 0.000 1.177 120 A CA 1.112 53.265 52.037 0.194 0.000 0.804 120 A CB -0.126 19.075 19.000 0.335 0.000 0.823 120 A HN 0.270 nan 8.150 nan 0.000 0.482 121 G N -2.172 106.700 108.800 0.120 0.000 2.159 121 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.227 121 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.227 121 G C -0.007 174.835 174.900 -0.097 0.000 0.986 121 G CA 0.012 45.099 45.100 -0.022 0.000 0.651 121 G HN 0.294 nan 8.290 nan 0.000 0.523 122 F N -0.102 119.899 119.950 0.085 0.000 2.378 122 F HA 0.577 5.103 4.527 -0.002 0.000 0.319 122 F C 0.998 176.818 175.800 0.034 0.000 1.155 122 F CA -0.618 57.417 58.000 0.058 0.000 1.157 122 F CB 1.313 40.358 39.000 0.076 0.000 1.252 122 F HN -0.069 nan 8.300 nan 0.000 0.550 123 V N 4.008 124.042 119.914 0.200 0.000 2.294 123 V HA 0.267 4.386 4.120 -0.002 0.000 0.272 123 V C -2.142 174.000 176.094 0.081 0.000 1.027 123 V CA -1.806 60.557 62.300 0.105 0.000 0.823 123 V CB 0.572 32.425 31.823 0.050 0.000 1.030 123 V HN 0.459 nan 8.190 nan 0.000 0.457 124 P HA 0.289 nan 4.420 nan 0.000 0.275 124 P C -0.791 176.510 177.300 0.003 0.000 1.228 124 P CA -0.156 62.945 63.100 0.001 0.000 0.786 124 P CB 1.526 33.257 31.700 0.052 0.000 0.927 125 V N 1.826 121.737 119.914 -0.005 0.000 2.483 125 V HA 0.497 4.616 4.120 -0.002 0.000 0.297 125 V C 0.251 176.367 176.094 0.037 0.000 1.027 125 V CA -0.138 62.187 62.300 0.041 0.000 0.855 125 V CB 1.438 33.317 31.823 0.093 0.000 0.995 125 V HN 0.674 nan 8.190 nan 0.000 0.424 126 S N 3.863 119.554 115.700 -0.015 0.000 2.704 126 S HA 0.976 5.445 4.470 -0.002 0.000 0.296 126 S C -1.701 172.785 174.600 -0.190 0.000 1.138 126 S CA -0.470 57.640 58.200 -0.151 0.000 0.875 126 S CB 1.961 65.055 63.200 -0.175 0.000 1.151 126 S HN 0.824 nan 8.310 nan 0.000 0.500 127 Y N -1.645 118.475 120.300 -0.301 0.000 2.604 127 Y HA 0.650 5.199 4.550 -0.002 0.000 0.331 127 Y C 0.034 175.806 175.900 -0.213 0.000 1.158 127 Y CA -1.109 56.725 58.100 -0.443 0.000 1.056 127 Y CB 0.161 38.098 38.460 -0.871 0.000 1.330 127 Y HN 0.801 nan 8.280 nan 0.000 0.457 128 G N 1.836 110.648 108.800 0.020 0.000 2.224 128 G HA2 0.331 4.290 3.960 -0.002 0.000 0.239 128 G HA3 0.331 4.290 3.960 -0.002 0.000 0.239 128 G C -0.878 174.079 174.900 0.095 0.000 1.240 128 G CA 0.975 46.096 45.100 0.035 0.000 0.896 128 G HN 0.748 nan 8.290 nan 0.000 0.496 129 D N -0.291 120.137 120.400 0.047 0.000 2.639 129 D HA 0.382 5.021 4.640 -0.002 0.000 0.271 129 D C 0.056 176.371 176.300 0.025 0.000 1.254 129 D CA -0.354 53.673 54.000 0.046 0.000 0.810 129 D CB 1.956 42.707 40.800 -0.083 0.000 1.351 129 D HN 0.533 nan 8.370 nan 0.000 0.427 130 V N 0.312 120.156 119.914 -0.117 0.000 2.953 130 V HA 0.810 4.929 4.120 -0.002 0.000 0.304 130 V C -0.393 175.678 176.094 -0.039 0.000 1.073 130 V CA -0.034 62.107 62.300 -0.266 0.000 1.064 130 V CB 0.547 31.774 31.823 -0.993 0.000 1.047 130 V HN 0.603 nan 8.190 nan 0.000 0.478 131 Y N 0.080 120.368 120.300 -0.020 0.000 2.670 131 Y HA 0.745 5.294 4.550 -0.002 0.000 0.334 131 Y C -0.928 175.178 175.900 0.343 0.000 1.185 131 Y CA -1.696 56.501 58.100 0.163 0.000 1.053 131 Y CB 1.572 40.066 38.460 0.057 0.000 1.298 131 Y HN 0.539 nan 8.280 nan 0.000 0.459 132 I N 2.924 123.670 120.570 0.294 0.000 2.291 132 I HA 0.250 4.419 4.170 -0.002 0.000 0.292 132 I C 0.875 176.992 176.117 -0.001 0.000 1.064 132 I CA -0.157 61.239 61.300 0.159 0.000 1.269 132 I CB 1.496 39.589 38.000 0.154 0.000 1.418 132 I HN 0.788 nan 8.210 nan 0.000 0.485 133 K N 4.367 124.638 120.400 -0.216 0.000 2.137 133 K HA -0.030 4.289 4.320 -0.002 0.000 0.202 133 K C -0.237 176.438 176.600 0.124 0.000 1.052 133 K CA 1.089 57.286 56.287 -0.150 0.000 0.961 133 K CB 0.379 32.712 32.500 -0.278 0.000 0.741 133 K HN 0.858 nan 8.250 nan 0.000 0.452 134 D N -2.920 117.483 120.400 0.004 0.000 2.692 134 D HA -0.015 4.624 4.640 -0.002 0.000 0.290 134 D C 0.096 176.319 176.300 -0.128 0.000 1.281 134 D CA -0.698 53.289 54.000 -0.022 0.000 0.804 134 D CB 0.597 41.391 40.800 -0.011 0.000 1.331 134 D HN -0.113 nan 8.370 nan 0.000 0.432 135 E N -1.425 118.652 120.200 -0.206 0.000 2.187 135 E HA -0.261 4.088 4.350 -0.002 0.000 0.199 135 E C 0.747 177.119 176.600 -0.380 0.000 1.004 135 E CA 1.686 57.885 56.400 -0.335 0.000 0.813 135 E CB -0.002 29.404 29.700 -0.488 0.000 0.736 135 E HN 0.444 nan 8.360 nan 0.000 0.468 136 H N -1.709 117.284 119.070 -0.129 0.000 2.652 136 H HA 0.416 4.971 4.556 -0.002 0.000 0.274 136 H C -0.356 174.839 175.328 -0.221 0.000 1.021 136 H CA 0.085 56.039 56.048 -0.157 0.000 1.187 136 H CB 0.866 30.573 29.762 -0.092 0.000 1.505 136 H HN -0.113 nan 8.280 nan 0.000 0.530 137 S N 0.550 116.144 115.700 -0.177 0.000 2.575 137 S HA 0.404 4.873 4.470 -0.002 0.000 0.278 137 S C -1.383 173.062 174.600 -0.258 0.000 1.139 137 S CA -0.627 57.464 58.200 -0.182 0.000 0.954 137 S CB 1.616 64.779 63.200 -0.062 0.000 1.054 137 S HN 0.037 nan 8.310 nan 0.000 0.483 138 Y N 1.110 121.391 120.300 -0.032 0.000 2.342 138 Y HA 0.672 5.221 4.550 -0.002 0.000 0.334 138 Y C 0.913 176.712 175.900 -0.170 0.000 1.067 138 Y CA -0.668 57.398 58.100 -0.056 0.000 1.128 138 Y CB 1.231 39.763 38.460 0.120 0.000 1.200 138 Y HN 0.760 nan 8.280 nan 0.000 0.464 139 G N 2.185 110.797 108.800 -0.314 0.000 2.537 139 G HA2 0.712 4.671 3.960 -0.002 0.000 0.323 139 G HA3 0.712 4.671 3.960 -0.002 0.000 0.323 139 G C -1.349 173.491 174.900 -0.101 0.000 1.207 139 G CA -0.838 44.041 45.100 -0.369 0.000 0.976 139 G HN 0.566 nan 8.290 nan 0.000 0.487 140 I N 0.426 121.095 120.570 0.167 0.000 2.410 140 I HA 0.197 4.366 4.170 -0.002 0.000 0.286 140 I C -1.352 175.022 176.117 0.428 0.000 1.009 140 I CA -0.672 60.772 61.300 0.240 0.000 1.111 140 I CB 1.929 40.001 38.000 0.120 0.000 1.262 140 I HN 0.384 nan 8.210 nan 0.000 0.443 141 Y N 6.563 127.028 120.300 0.275 0.000 2.383 141 Y HA 0.278 4.827 4.550 -0.001 0.000 0.344 141 Y C 0.790 176.709 175.900 0.032 0.000 0.986 141 Y CA -0.522 57.647 58.100 0.115 0.000 1.175 141 Y CB 1.089 39.445 38.460 -0.173 0.000 1.152 141 Y HN 0.614 nan 8.280 nan 0.000 0.511 142 S N 2.178 117.801 115.700 -0.128 0.000 2.669 142 S HA 0.360 4.829 4.470 -0.002 0.000 0.270 142 S C 1.454 176.004 174.600 -0.083 0.000 1.225 142 S CA -0.282 57.888 58.200 -0.050 0.000 0.991 142 S CB 1.261 64.468 63.200 0.012 0.000 0.987 142 S HN 0.891 nan 8.310 nan 0.000 0.552 143 G N 0.500 109.304 108.800 0.006 0.000 2.442 143 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.219 143 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.219 143 G C 0.841 175.763 174.900 0.037 0.000 1.141 143 G CA 0.969 46.077 45.100 0.013 0.000 0.763 143 G HN 0.761 nan 8.290 nan 0.000 0.554 144 D N 0.765 121.223 120.400 0.097 0.000 2.144 144 D HA -0.049 4.590 4.640 -0.002 0.000 0.200 144 D C 2.074 178.393 176.300 0.031 0.000 0.978 144 D CA 0.782 54.893 54.000 0.185 0.000 0.833 144 D CB -0.230 40.658 40.800 0.146 0.000 0.961 144 D HN 0.163 nan 8.370 nan 0.000 0.470 145 D N 0.328 120.629 120.400 -0.166 0.000 2.144 145 D HA -0.050 4.590 4.640 -0.002 0.000 0.199 145 D C 1.341 177.504 176.300 -0.228 0.000 0.984 145 D CA 0.377 54.146 54.000 -0.385 0.000 0.834 145 D CB 0.114 40.251 40.800 -1.106 0.000 0.955 145 D HN 0.264 nan 8.370 nan 0.000 0.465 152 E N -0.236 119.971 120.200 0.011 0.000 2.077 152 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 152 E C 1.861 178.468 176.600 0.013 0.000 0.989 152 E CA 1.623 58.035 56.400 0.020 0.000 0.800 152 E CB -0.059 29.667 29.700 0.043 0.000 0.746 152 E HN 0.471 nan 8.360 nan 0.000 0.452 153 L N 0.408 121.630 121.223 -0.002 0.000 2.044 153 L HA -0.104 4.235 4.340 -0.002 0.000 0.205 153 L C 2.026 178.889 176.870 -0.011 0.000 1.075 153 L CA 1.546 56.383 54.840 -0.005 0.000 0.747 153 L CB -0.143 41.895 42.059 -0.035 0.000 0.903 153 L HN 0.147 nan 8.230 nan 0.000 0.435 154 L N -1.205 120.003 121.223 -0.026 0.000 2.375 154 L HA 0.045 4.384 4.340 -0.002 0.000 0.215 154 L C 0.469 177.333 176.870 -0.009 0.000 1.108 154 L CA -0.073 54.755 54.840 -0.020 0.000 0.830 154 L CB -0.145 41.895 42.059 -0.032 0.000 0.959 154 L HN 0.117 nan 8.230 nan 0.000 0.457 155 K N -0.280 120.116 120.400 -0.006 0.000 3.257 155 K HA -0.134 4.186 4.320 -0.002 0.000 0.270 155 K C -2.206 174.395 176.600 0.001 0.000 0.984 155 K CA 0.222 56.509 56.287 0.000 0.000 0.739 155 K CB -1.959 30.542 32.500 0.002 0.000 1.351 155 K HN 0.296 nan 8.250 nan 0.000 0.463 156 P HA 0.133 nan 4.420 nan 0.000 0.274 156 P C 0.618 177.925 177.300 0.012 0.000 1.246 156 P CA -0.208 62.893 63.100 0.002 0.000 0.795 156 P CB 0.717 32.415 31.700 -0.003 0.000 1.006 157 D N -0.784 119.624 120.400 0.014 0.000 2.183 157 D HA 0.020 4.659 4.640 -0.002 0.000 0.203 157 D C 0.315 176.645 176.300 0.049 0.000 0.969 157 D CA 1.323 55.337 54.000 0.023 0.000 0.842 157 D CB 0.298 41.106 40.800 0.014 0.000 0.957 157 D HN 0.056 nan 8.370 nan 0.000 0.484 158 V N -0.147 119.801 119.914 0.056 0.000 2.932 158 V HA 0.624 4.743 4.120 -0.002 0.000 0.307 158 V C -1.075 175.078 176.094 0.099 0.000 1.147 158 V CA -0.952 61.418 62.300 0.116 0.000 0.951 158 V CB 2.197 34.069 31.823 0.081 0.000 1.031 158 V HN 0.058 nan 8.190 nan 0.000 0.426 159 A N 3.980 126.896 122.820 0.160 0.000 2.374 159 A HA 0.912 5.231 4.320 -0.002 0.000 0.305 159 A C -1.266 176.441 177.584 0.205 0.000 1.053 159 A CA -0.532 51.568 52.037 0.105 0.000 0.726 159 A CB 1.812 20.863 19.000 0.085 0.000 1.229 159 A HN 0.713 nan 8.150 nan 0.000 0.431 160 V N 2.210 122.170 119.914 0.077 0.000 2.555 160 V HA 0.596 4.716 4.120 -0.002 0.000 0.302 160 V C -1.153 174.941 176.094 -0.001 0.000 1.038 160 V CA -0.344 62.051 62.300 0.160 0.000 0.887 160 V CB 1.367 33.245 31.823 0.091 0.000 0.991 160 V HN 0.734 nan 8.190 nan 0.000 0.434 161 F N 4.374 124.403 119.950 0.132 0.000 2.467 161 F HA 0.655 5.181 4.527 -0.002 0.000 0.336 161 F C -0.097 175.768 175.800 0.109 0.000 1.123 161 F CA -0.614 57.448 58.000 0.104 0.000 0.964 161 F CB 1.685 40.744 39.000 0.099 0.000 1.136 161 F HN 0.179 nan 8.300 nan 0.000 0.447 162 L N 3.055 124.413 121.223 0.224 0.000 2.307 162 L HA 0.705 5.044 4.340 -0.002 0.000 0.284 162 L C 0.147 177.113 176.870 0.161 0.000 1.023 162 L CA -0.331 54.608 54.840 0.165 0.000 0.810 162 L CB 1.859 43.974 42.059 0.095 0.000 1.231 162 L HN 0.640 nan 8.230 nan 0.000 0.423 163 T N -1.135 113.504 114.554 0.141 0.000 2.669 163 T HA 0.241 4.590 4.350 -0.002 0.000 0.283 163 T C -0.509 174.244 174.700 0.089 0.000 1.019 163 T CA -0.424 61.748 62.100 0.119 0.000 1.039 163 T CB 1.544 70.490 68.868 0.130 0.000 1.374 163 T HN 0.759 nan 8.240 nan 0.000 0.523 164 D N 0.877 121.322 120.400 0.076 0.000 2.388 164 D HA 0.216 4.855 4.640 -0.002 0.000 0.221 164 D C 0.629 176.974 176.300 0.074 0.000 1.133 164 D CA -0.116 53.919 54.000 0.058 0.000 0.831 164 D CB -0.500 40.326 40.800 0.044 0.000 0.962 164 D HN 0.409 nan 8.370 nan 0.000 0.502 165 V N -3.792 116.186 119.914 0.107 0.000 3.155 165 V HA 0.474 4.593 4.120 -0.002 0.000 0.313 165 V C 0.317 176.521 176.094 0.183 0.000 1.162 165 V CA -0.792 61.602 62.300 0.155 0.000 1.048 165 V CB 1.886 33.815 31.823 0.177 0.000 1.092 165 V HN -0.314 nan 8.190 nan 0.000 0.447 166 D N 0.603 121.151 120.400 0.247 0.000 2.289 166 D HA 0.421 5.060 4.640 -0.002 0.000 0.207 166 D C 0.730 177.034 176.300 0.007 0.000 0.966 166 D CA 1.976 56.048 54.000 0.119 0.000 0.868 166 D CB 0.706 41.569 40.800 0.106 0.000 0.943 166 D HN 1.118 nan 8.370 nan 0.000 0.514 167 G N -0.735 108.071 108.800 0.009 0.000 2.325 167 G HA2 0.228 4.187 3.960 -0.002 0.000 0.295 167 G HA3 0.228 4.187 3.960 -0.002 0.000 0.295 167 G C -1.435 173.445 174.900 -0.033 0.000 1.274 167 G CA -0.842 44.228 45.100 -0.050 0.000 0.857 167 G HN -0.082 nan 8.290 nan 0.000 0.499 168 I N 1.338 121.878 120.570 -0.050 0.000 2.452 168 I HA 0.296 4.465 4.170 -0.002 0.000 0.287 168 I C -0.370 175.671 176.117 -0.126 0.000 1.079 168 I CA 0.025 61.305 61.300 -0.033 0.000 1.387 168 I CB -0.152 37.816 38.000 -0.054 0.000 1.404 168 I HN 0.349 nan 8.210 nan 0.000 0.522 169 Y N 3.231 123.495 120.300 -0.060 0.000 2.534 169 Y HA 0.111 4.660 4.550 -0.001 0.000 0.329 169 Y C 1.774 177.621 175.900 -0.088 0.000 1.154 169 Y CA -0.347 57.718 58.100 -0.059 0.000 1.192 169 Y CB 1.453 39.890 38.460 -0.039 0.000 1.275 169 Y HN 0.654 nan 8.280 nan 0.000 0.491 170 S N 0.188 115.956 115.700 0.113 0.000 2.387 170 S HA -0.100 4.369 4.470 -0.002 0.000 0.230 170 S C 0.033 174.641 174.600 0.014 0.000 1.035 170 S CA 1.173 59.389 58.200 0.027 0.000 1.014 170 S CB -0.210 63.008 63.200 0.030 0.000 0.836 170 S HN 0.637 nan 8.310 nan 0.000 0.466 171 K N -0.048 120.376 120.400 0.040 0.000 2.555 171 K HA 0.302 4.621 4.320 -0.002 0.000 0.279 171 K C -1.837 174.740 176.600 -0.040 0.000 0.986 171 K CA -0.894 55.388 56.287 -0.009 0.000 0.880 171 K CB 0.803 33.290 32.500 -0.022 0.000 1.474 171 K HN -0.103 nan 8.250 nan 0.000 0.433 172 D N 3.377 123.742 120.400 -0.058 0.000 2.479 172 D HA -0.018 4.621 4.640 -0.002 0.000 0.257 172 D C -1.380 174.809 176.300 -0.186 0.000 1.230 172 D CA -1.193 52.751 54.000 -0.093 0.000 0.912 172 D CB 0.849 41.611 40.800 -0.064 0.000 1.130 172 D HN 0.165 nan 8.370 nan 0.000 0.515 173 P HA -0.106 nan 4.420 nan 0.000 0.230 173 P C 0.850 177.994 177.300 -0.260 0.000 1.158 173 P CA 0.818 63.617 63.100 -0.502 0.000 0.769 173 P CB 0.483 31.596 31.700 -0.980 0.000 0.807 174 K N -0.462 119.838 120.400 -0.168 0.000 2.166 174 K HA 0.061 4.380 4.320 -0.002 0.000 0.201 174 K C 2.475 179.029 176.600 -0.076 0.000 1.052 174 K CA 0.555 56.782 56.287 -0.100 0.000 0.969 174 K CB 0.098 32.558 32.500 -0.066 0.000 0.761 174 K HN 0.047 nan 8.250 nan 0.000 0.459 175 R N 1.149 121.605 120.500 -0.074 0.000 2.048 175 R HA -0.016 4.323 4.340 -0.002 0.000 0.224 175 R C 0.477 176.742 176.300 -0.059 0.000 1.163 175 R CA 1.044 57.111 56.100 -0.055 0.000 0.956 175 R CB -0.496 29.777 30.300 -0.045 0.000 0.849 175 R HN 0.329 nan 8.270 nan 0.000 0.435 176 N N 2.441 121.098 118.700 -0.071 0.000 2.500 176 N HA 0.175 4.914 4.740 -0.002 0.000 0.236 176 N C -2.456 173.007 175.510 -0.079 0.000 1.022 176 N CA -1.403 51.610 53.050 -0.061 0.000 0.935 176 N CB 1.386 39.844 38.487 -0.048 0.000 1.147 176 N HN -0.108 nan 8.380 nan 0.000 0.512 177 P HA -0.096 nan 4.420 nan 0.000 0.244 177 P C 0.067 177.336 177.300 -0.051 0.000 1.211 177 P CA 0.627 63.686 63.100 -0.067 0.000 0.760 177 P CB 0.100 31.773 31.700 -0.045 0.000 0.961 178 D N -0.637 119.739 120.400 -0.040 0.000 2.271 178 D HA 0.033 4.672 4.640 -0.002 0.000 0.206 178 D C 0.836 177.137 176.300 0.002 0.000 0.967 178 D CA -0.085 53.906 54.000 -0.015 0.000 0.867 178 D CB -0.813 39.980 40.800 -0.010 0.000 0.960 178 D HN 0.006 nan 8.370 nan 0.000 0.509 179 A N 0.523 123.331 122.820 -0.021 0.000 2.609 179 A HA 0.269 4.588 4.320 -0.002 0.000 0.232 179 A C 0.267 177.966 177.584 0.192 0.000 1.041 179 A CA -0.132 51.928 52.037 0.040 0.000 0.753 179 A CB 0.133 19.096 19.000 -0.061 0.000 0.966 179 A HN 0.177 nan 8.150 nan 0.000 0.510 180 V N 3.380 123.412 119.914 0.196 0.000 2.539 180 V HA 0.294 4.413 4.120 -0.002 0.000 0.292 180 V C 0.241 176.405 176.094 0.117 0.000 1.045 180 V CA -0.692 61.704 62.300 0.159 0.000 0.945 180 V CB 1.345 33.202 31.823 0.057 0.000 0.993 180 V HN 0.809 nan 8.190 nan 0.000 0.464 181 L N 5.922 127.084 121.223 -0.102 0.000 2.313 181 L HA 0.343 4.682 4.340 -0.002 0.000 0.282 181 L C -0.087 176.648 176.870 -0.225 0.000 1.092 181 L CA 0.258 54.816 54.840 -0.470 0.000 0.831 181 L CB 0.231 42.008 42.059 -0.470 0.000 1.159 181 L HN 0.515 nan 8.230 nan 0.000 0.442 182 L N 6.845 127.945 121.223 -0.205 0.000 2.462 182 L HA 0.263 4.602 4.340 -0.002 0.000 0.283 182 L C 1.293 178.119 176.870 -0.073 0.000 1.166 182 L CA -0.075 54.704 54.840 -0.101 0.000 0.964 182 L CB -0.375 41.633 42.059 -0.084 0.000 1.294 182 L HN 0.690 nan 8.230 nan 0.000 0.449 183 R N 0.658 121.131 120.500 -0.045 0.000 2.280 183 R HA 0.031 4.370 4.340 -0.002 0.000 0.207 183 R C -0.020 176.327 176.300 0.079 0.000 1.043 183 R CA 0.645 56.753 56.100 0.012 0.000 1.006 183 R CB 0.091 30.403 30.300 0.019 0.000 0.885 183 R HN 0.595 nan 8.270 nan 0.000 0.467 184 D N -0.303 120.125 120.400 0.046 0.000 2.931 184 D HA 0.252 4.891 4.640 -0.002 0.000 0.215 184 D C -1.301 175.021 176.300 0.037 0.000 1.297 184 D CA -0.368 53.660 54.000 0.046 0.000 0.892 184 D CB 1.728 42.554 40.800 0.043 0.000 1.642 184 D HN -0.099 nan 8.370 nan 0.000 0.560 185 I N 2.206 122.802 120.570 0.042 0.000 2.447 185 I HA 0.220 4.389 4.170 -0.002 0.000 0.287 185 I C -0.311 175.826 176.117 0.034 0.000 1.023 185 I CA -0.725 60.616 61.300 0.069 0.000 1.083 185 I CB 2.176 40.272 38.000 0.161 0.000 1.245 185 I HN 0.120 nan 8.210 nan 0.000 0.434 186 D N 4.086 124.506 120.400 0.033 0.000 2.177 186 D HA 0.197 4.836 4.640 -0.002 0.000 0.247 186 D C -0.039 176.267 176.300 0.011 0.000 1.063 186 D CA -0.171 53.835 54.000 0.011 0.000 0.867 186 D CB 2.007 42.815 40.800 0.012 0.000 1.168 186 D HN 0.406 nan 8.370 nan 0.000 0.445 187 T N 3.767 118.314 114.554 -0.012 0.000 4.099 187 T HA 0.178 4.527 4.350 -0.002 0.000 0.223 187 T C -0.344 174.351 174.700 -0.008 0.000 0.968 187 T CA -0.324 61.764 62.100 -0.020 0.000 0.966 187 T CB -0.508 68.335 68.868 -0.041 0.000 1.328 187 T HN 0.310 nan 8.240 nan 0.000 0.783 203 G N 1.941 110.772 108.800 0.051 0.000 2.421 203 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.216 203 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.216 203 G C 1.400 176.366 174.900 0.110 0.000 1.171 203 G CA 1.219 46.368 45.100 0.082 0.000 0.775 203 G HN 0.426 nan 8.290 nan 0.000 0.543 204 K N 0.438 120.879 120.400 0.069 0.000 2.097 204 K HA -0.014 4.305 4.320 -0.002 0.000 0.205 204 K C 2.377 178.991 176.600 0.023 0.000 1.050 204 K CA 1.058 57.375 56.287 0.051 0.000 0.938 204 K CB -0.147 32.380 32.500 0.046 0.000 0.718 204 K HN 0.283 nan 8.250 nan 0.000 0.442 205 K N 0.948 121.356 120.400 0.014 0.000 2.032 205 K HA -0.188 4.131 4.320 -0.002 0.000 0.209 205 K C 2.087 178.630 176.600 -0.095 0.000 1.048 205 K CA 1.295 57.539 56.287 -0.071 0.000 0.927 205 K CB -0.213 32.235 32.500 -0.087 0.000 0.712 205 K HN 0.024 nan 8.250 nan 0.000 0.441 206 F N 2.248 122.120 119.950 -0.130 0.000 2.126 206 F HA -0.197 4.329 4.527 -0.001 0.000 0.299 206 F C 2.172 177.916 175.800 -0.093 0.000 1.096 206 F CA 2.121 60.051 58.000 -0.117 0.000 1.255 206 F CB -0.379 38.581 39.000 -0.068 0.000 0.997 206 F HN 0.180 nan 8.300 nan 0.000 0.479 207 E N 0.331 120.475 120.200 -0.094 0.000 2.110 207 E HA -0.082 4.267 4.350 -0.002 0.000 0.193 207 E C 1.189 177.682 176.600 -0.179 0.000 0.988 207 E CA 0.953 57.256 56.400 -0.162 0.000 0.804 207 E CB -0.215 29.475 29.700 -0.017 0.000 0.745 207 E HN 0.376 nan 8.360 nan 0.000 0.458 214 S N -0.438 115.246 115.700 -0.028 0.000 2.515 214 S HA 0.055 4.524 4.470 -0.002 0.000 0.231 214 S C 1.214 175.810 174.600 -0.008 0.000 0.987 214 S CA 1.195 59.385 58.200 -0.018 0.000 0.936 214 S CB 0.028 63.218 63.200 -0.016 0.000 0.766 214 S HN 0.196 nan 8.310 nan 0.000 0.528 215 S N 0.281 115.979 115.700 -0.003 0.000 2.523 215 S HA 0.334 4.803 4.470 -0.002 0.000 0.217 215 S C 0.045 174.648 174.600 0.005 0.000 0.996 215 S CA -0.293 57.908 58.200 0.003 0.000 0.921 215 S CB 0.638 63.843 63.200 0.008 0.000 0.829 215 S HN 0.372 nan 8.310 nan 0.000 0.495 216 V N 2.825 122.742 119.914 0.004 0.000 2.304 216 V HA 0.298 4.417 4.120 -0.002 0.000 0.278 216 V C 1.047 177.145 176.094 0.006 0.000 1.018 216 V CA -0.631 61.676 62.300 0.011 0.000 0.814 216 V CB 1.346 33.183 31.823 0.023 0.000 1.021 216 V HN 0.203 nan 8.190 nan 0.000 0.440 217 K N 3.860 124.265 120.400 0.009 0.000 2.074 217 K HA -0.149 4.170 4.320 -0.002 0.000 0.209 217 K C 1.078 177.683 176.600 0.008 0.000 1.048 217 K CA 2.220 58.510 56.287 0.006 0.000 0.926 217 K CB 0.119 32.625 32.500 0.009 0.000 0.713 217 K HN 0.702 nan 8.250 nan 0.000 0.444 218 N N -0.711 118.006 118.700 0.028 0.000 2.275 218 N HA 0.182 4.921 4.740 -0.002 0.000 0.236 218 N C -1.126 174.427 175.510 0.072 0.000 1.154 218 N CA 0.096 53.175 53.050 0.049 0.000 0.866 218 N CB 1.679 40.205 38.487 0.066 0.000 1.093 218 N HN 0.343 nan 8.380 nan 0.000 0.515 219 G N -0.210 108.584 108.800 -0.011 0.000 2.576 219 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.686 219 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.686 219 G C -1.289 173.475 174.900 -0.226 0.000 1.242 219 G CA -1.055 43.913 45.100 -0.220 0.000 0.819 219 G HN -0.007 nan 8.290 nan 0.000 0.655 220 V N 1.827 121.536 119.914 -0.342 0.000 2.417 220 V HA 0.691 4.810 4.120 -0.002 0.000 0.291 220 V C -0.561 175.385 176.094 -0.247 0.000 1.024 220 V CA -0.699 61.536 62.300 -0.110 0.000 0.861 220 V CB 1.241 33.062 31.823 -0.005 0.000 0.985 220 V HN 0.665 nan 8.190 nan 0.000 0.436 221 Y N 4.288 124.697 120.300 0.182 0.000 2.429 221 Y HA 0.684 5.233 4.550 -0.002 0.000 0.342 221 Y C -0.265 175.807 175.900 0.286 0.000 1.004 221 Y CA -0.965 57.261 58.100 0.210 0.000 1.075 221 Y CB 1.896 40.457 38.460 0.168 0.000 1.214 221 Y HN 0.499 nan 8.280 nan 0.000 0.455 222 L N 4.753 126.202 121.223 0.377 0.000 2.296 222 L HA 0.685 5.024 4.340 -0.002 0.000 0.286 222 L C -1.176 175.870 176.870 0.294 0.000 1.023 222 L CA -0.475 54.549 54.840 0.307 0.000 0.812 222 L CB 0.497 42.661 42.059 0.176 0.000 1.223 222 L HN 0.571 nan 8.230 nan 0.000 0.421 223 I N 3.841 124.565 120.570 0.257 0.000 2.730 223 I HA 0.339 4.508 4.170 -0.002 0.000 0.298 223 I C -0.363 175.836 176.117 0.137 0.000 1.089 223 I CA -0.919 60.491 61.300 0.183 0.000 1.041 223 I CB 2.068 40.206 38.000 0.230 0.000 1.235 223 I HN 0.533 nan 8.210 nan 0.000 0.423 224 N N 3.036 121.800 118.700 0.107 0.000 2.431 224 N HA 0.068 4.807 4.740 -0.002 0.000 0.265 224 N C 0.901 176.458 175.510 0.078 0.000 1.184 224 N CA 0.304 53.420 53.050 0.110 0.000 0.943 224 N CB 1.642 40.228 38.487 0.166 0.000 1.080 224 N HN 0.871 nan 8.380 nan 0.000 0.477 225 G N 3.303 112.134 108.800 0.051 0.000 2.559 225 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.216 225 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.216 225 G C 1.187 176.064 174.900 -0.039 0.000 1.126 225 G CA 0.238 45.351 45.100 0.021 0.000 0.778 225 G HN 0.651 nan 8.290 nan 0.000 0.543 226 N N -0.499 118.132 118.700 -0.115 0.000 2.457 226 N HA 0.019 4.758 4.740 -0.002 0.000 0.180 226 N C -0.000 175.189 175.510 -0.535 0.000 1.050 226 N CA 0.323 53.196 53.050 -0.295 0.000 0.906 226 N CB 0.082 38.335 38.487 -0.389 0.000 0.968 226 N HN 0.443 nan 8.380 nan 0.000 0.445 227 H N -0.826 118.267 119.070 0.039 0.000 2.336 227 H HA 0.178 4.733 4.556 -0.002 0.000 0.230 227 H C -1.841 173.503 175.328 0.027 0.000 1.426 227 H CA -1.694 54.370 56.048 0.027 0.000 1.359 227 H CB 0.917 30.687 29.762 0.013 0.000 1.555 227 H HN 0.138 nan 8.280 nan 0.000 0.512 228 P HA -0.201 nan 4.420 nan 0.000 0.222 228 P C 1.357 178.699 177.300 0.070 0.000 1.147 228 P CA 1.006 64.144 63.100 0.064 0.000 0.790 228 P CB 0.568 32.287 31.700 0.033 0.000 0.780 229 E N 1.304 121.550 120.200 0.076 0.000 2.333 229 E HA -0.178 4.171 4.350 -0.002 0.000 0.198 229 E C 1.711 178.353 176.600 0.069 0.000 1.007 229 E CA 0.750 57.187 56.400 0.061 0.000 0.845 229 E CB -0.913 28.820 29.700 0.054 0.000 0.766 229 E HN 0.273 nan 8.360 nan 0.000 0.507 230 R N 0.427 120.979 120.500 0.087 0.000 2.200 230 R HA 0.007 4.346 4.340 -0.002 0.000 0.234 230 R C 2.465 178.863 176.300 0.162 0.000 1.127 230 R CA 1.242 57.404 56.100 0.103 0.000 0.989 230 R CB -0.481 29.854 30.300 0.058 0.000 0.869 230 R HN 0.279 nan 8.270 nan 0.000 0.459 231 I N -0.189 120.447 120.570 0.110 0.000 2.286 231 I HA -0.176 3.993 4.170 -0.002 0.000 0.248 231 I C 2.363 178.490 176.117 0.016 0.000 1.115 231 I CA 1.415 62.754 61.300 0.065 0.000 1.392 231 I CB -0.498 37.520 38.000 0.030 0.000 1.065 231 I HN 0.262 nan 8.210 nan 0.000 0.418 232 G N -0.061 108.757 108.800 0.029 0.000 2.598 232 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.215 232 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.215 232 G C 0.947 175.858 174.900 0.019 0.000 1.131 232 G CA 0.387 45.492 45.100 0.008 0.000 0.785 232 G HN 0.307 nan 8.290 nan 0.000 0.539 233 D N 0.226 120.675 120.400 0.081 0.000 2.328 233 D HA 0.121 4.760 4.640 -0.002 0.000 0.221 233 D C 1.015 177.364 176.300 0.081 0.000 1.072 233 D CA -0.293 53.782 54.000 0.125 0.000 0.850 233 D CB 0.497 41.422 40.800 0.208 0.000 0.922 233 D HN 0.278 nan 8.370 nan 0.000 0.516 234 I N 0.621 121.115 120.570 -0.127 0.000 2.752 234 I HA 0.002 4.171 4.170 -0.002 0.000 0.289 234 I C 1.647 177.579 176.117 -0.307 0.000 1.197 234 I CA 0.851 61.837 61.300 -0.523 0.000 1.432 234 I CB 0.486 38.049 38.000 -0.729 0.000 1.359 234 I HN 0.201 nan 8.210 nan 0.000 0.571 235 G N 4.577 113.199 108.800 -0.295 0.000 2.179 235 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.260 235 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.260 235 G C 0.139 175.012 174.900 -0.044 0.000 0.977 235 G CA -0.165 44.862 45.100 -0.122 0.000 0.641 235 G HN 0.588 nan 8.290 nan 0.000 0.533 236 K N -0.499 119.894 120.400 -0.011 0.000 2.350 236 K HA 0.493 4.812 4.320 -0.002 0.000 0.241 236 K C 0.711 177.361 176.600 0.084 0.000 0.994 236 K CA -0.834 55.475 56.287 0.036 0.000 0.839 236 K CB 1.612 34.136 32.500 0.040 0.000 1.244 236 K HN 0.047 nan 8.250 nan 0.000 0.443 237 E N 0.485 120.725 120.200 0.066 0.000 2.268 237 E HA -0.119 4.230 4.350 -0.002 0.000 0.195 237 E C 1.229 177.883 176.600 0.089 0.000 0.995 237 E CA 1.260 57.703 56.400 0.073 0.000 0.836 237 E CB 0.153 29.880 29.700 0.045 0.000 0.763 237 E HN 0.563 nan 8.360 nan 0.000 0.491 238 S N 0.178 115.933 115.700 0.091 0.000 2.593 238 S HA -0.013 4.456 4.470 -0.002 0.000 0.217 238 S C 0.474 175.135 174.600 0.103 0.000 0.966 238 S CA -0.554 57.689 58.200 0.072 0.000 0.914 238 S CB -0.401 62.827 63.200 0.046 0.000 0.776 238 S HN 0.146 nan 8.310 nan 0.000 0.523 239 F N 2.940 122.893 119.950 0.005 0.000 2.607 239 F HA 0.420 4.946 4.527 -0.001 0.000 0.374 239 F C -0.176 175.634 175.800 0.018 0.000 1.104 239 F CA -0.973 57.033 58.000 0.011 0.000 1.296 239 F CB 0.209 39.224 39.000 0.025 0.000 1.085 239 F HN 0.091 nan 8.300 nan 0.000 0.584 240 I N 6.316 126.380 120.570 -0.843 0.000 2.410 240 I HA 0.641 4.810 4.170 -0.002 0.000 0.286 240 I C 0.226 175.692 176.117 -1.084 0.000 1.009 240 I CA -0.273 60.586 61.300 -0.735 0.000 1.111 240 I CB 0.985 38.779 38.000 -0.343 0.000 1.262 240 I HN 0.860 nan 8.210 nan 0.000 0.443 241 G N 3.971 112.288 108.800 -0.805 0.000 2.350 241 G HA2 0.121 4.080 3.960 -0.002 0.000 0.276 241 G HA3 0.121 4.080 3.960 -0.002 0.000 0.276 241 G C -1.270 173.615 174.900 -0.024 0.000 1.313 241 G CA -0.658 44.216 45.100 -0.377 0.000 0.903 241 G HN 0.328 nan 8.290 nan 0.000 0.490 242 T N 0.155 114.826 114.554 0.196 0.000 2.779 242 T HA 0.592 4.941 4.350 -0.002 0.000 0.280 242 T C -0.545 174.334 174.700 0.298 0.000 0.987 242 T CA -0.237 61.988 62.100 0.208 0.000 0.966 242 T CB 1.677 70.601 68.868 0.094 0.000 0.933 242 T HN 1.258 nan 8.240 nan 0.000 0.442 243 V N 5.741 125.769 119.914 0.189 0.000 2.398 243 V HA 0.573 4.692 4.120 -0.002 0.000 0.286 243 V C -0.498 175.515 176.094 -0.135 0.000 1.026 243 V CA -0.903 61.315 62.300 -0.137 0.000 0.868 243 V CB 0.627 32.327 31.823 -0.204 0.000 0.982 243 V HN 0.822 nan 8.190 nan 0.000 0.443 244 I N 8.436 128.877 120.570 -0.214 0.000 2.342 244 I HA 0.532 4.701 4.170 -0.002 0.000 0.291 244 I C 0.520 176.532 176.117 -0.176 0.000 1.010 244 I CA -0.332 60.888 61.300 -0.133 0.000 1.308 244 I CB 0.939 38.866 38.000 -0.121 0.000 1.400 244 I HN 0.742 nan 8.210 nan 0.000 0.488 245 R N 0.000 120.436 120.500 -0.106 0.000 2.786 245 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 245 R CA 0.000 56.045 56.100 -0.092 0.000 0.921 245 R CB 0.000 30.260 30.300 -0.067 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535