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 3mq2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRRVVGKRVQ EFSDAEFEQL RSQYDDVVLD VGTGDGKHPY KVARQNPSRL DATA SEQUENCE VVALDADKSR MEKISAKAAA KPAKGGLPNL LYLWATAERL PPLSGVGELH DATA SEQUENCE VLMPWGSLLR GVLGSSPEML RGMAAVCRPG ASFLVALNLH AWRPSVPEVG DATA SEQUENCE EHPEPTPDSA DEWLAPRYAE AGWKLADCRY LEPEEVAGLE TSWTRRLHSS DATA SEQUENCE RDRFDVLALT GTISP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.175 176.300 -0.208 0.000 1.140 1 M CA 0.000 55.043 55.300 -0.429 0.000 0.988 1 M CB 0.000 32.096 32.600 -0.840 0.000 1.302 2 R N 1.676 122.203 120.500 0.045 0.000 2.312 2 R HA 0.462 4.733 4.340 -0.116 0.000 0.310 2 R C -0.588 175.920 176.300 0.347 0.000 1.064 2 R CA -0.640 55.598 56.100 0.231 0.000 0.983 2 R CB 1.752 32.214 30.300 0.270 0.000 1.139 2 R HN 0.509 nan 8.270 nan 0.000 0.536 3 R N 2.312 123.076 120.500 0.441 0.000 2.438 3 R HA 0.222 4.492 4.340 -0.116 0.000 0.287 3 R C -0.642 175.791 176.300 0.222 0.000 1.077 3 R CA -0.233 56.081 56.100 0.356 0.000 1.034 3 R CB 0.853 31.299 30.300 0.244 0.000 0.993 3 R HN 0.225 nan 8.270 nan 0.000 0.459 4 V N 5.561 125.593 119.914 0.196 0.000 2.394 4 V HA 0.333 4.384 4.120 -0.116 0.000 0.282 4 V C -0.550 175.592 176.094 0.079 0.000 1.031 4 V CA -0.554 61.802 62.300 0.094 0.000 0.881 4 V CB 1.713 33.566 31.823 0.049 0.000 0.982 4 V HN 0.528 nan 8.190 nan 0.000 0.451 5 V N 4.920 124.848 119.914 0.024 0.000 2.462 5 V HA 0.748 4.798 4.120 -0.116 0.000 0.288 5 V C 0.797 176.874 176.094 -0.029 0.000 1.020 5 V CA 0.392 62.699 62.300 0.012 0.000 0.857 5 V CB 0.686 32.525 31.823 0.026 0.000 1.013 5 V HN 1.195 nan 8.190 nan 0.000 0.431 6 G N 5.449 114.216 108.800 -0.056 0.000 2.622 6 G HA2 -0.316 3.574 3.960 -0.116 0.000 0.307 6 G HA3 -0.316 3.574 3.960 -0.116 0.000 0.307 6 G C 0.705 175.551 174.900 -0.089 0.000 1.226 6 G CA 0.851 45.908 45.100 -0.072 0.000 0.997 6 G HN 0.659 nan 8.290 nan 0.000 0.551 7 K N 0.861 121.214 120.400 -0.079 0.000 2.444 7 K HA 0.142 4.393 4.320 -0.116 0.000 0.193 7 K C 1.367 177.911 176.600 -0.093 0.000 1.024 7 K CA 0.073 56.303 56.287 -0.096 0.000 1.077 7 K CB 0.369 32.823 32.500 -0.077 0.000 0.833 7 K HN 0.429 nan 8.250 nan 0.000 0.517 8 R N 1.423 121.884 120.500 -0.065 0.000 2.349 8 R HA 0.249 4.520 4.340 -0.116 0.000 0.299 8 R C -1.025 175.254 176.300 -0.036 0.000 1.027 8 R CA -0.297 55.779 56.100 -0.039 0.000 0.958 8 R CB 1.005 31.298 30.300 -0.011 0.000 1.047 8 R HN -0.186 nan 8.270 nan 0.000 0.468 9 V N 3.953 123.859 119.914 -0.015 0.000 2.459 9 V HA 0.273 4.323 4.120 -0.116 0.000 0.295 9 V C -0.728 175.428 176.094 0.103 0.000 1.029 9 V CA -0.651 61.679 62.300 0.050 0.000 0.874 9 V CB 1.600 33.462 31.823 0.065 0.000 0.985 9 V HN 0.730 nan 8.190 nan 0.000 0.438 10 Q N 3.064 122.953 119.800 0.150 0.000 2.290 10 Q HA 0.381 4.651 4.340 -0.116 0.000 0.269 10 Q C -0.556 175.606 176.000 0.270 0.000 1.016 10 Q CA -0.281 55.623 55.803 0.168 0.000 0.754 10 Q CB 1.598 30.410 28.738 0.123 0.000 1.247 10 Q HN 0.782 nan 8.270 nan 0.000 0.451 11 E N 3.125 123.458 120.200 0.223 0.000 2.392 11 E HA 0.356 4.636 4.350 -0.116 0.000 0.264 11 E C -0.487 176.302 176.600 0.315 0.000 1.024 11 E CA 0.159 56.685 56.400 0.210 0.000 0.903 11 E CB 0.474 30.237 29.700 0.106 0.000 0.963 11 E HN 0.527 nan 8.360 nan 0.000 0.432 12 F N -1.302 118.686 119.950 0.063 0.000 2.662 12 F HA 0.485 4.941 4.527 -0.119 0.000 0.312 12 F C -0.476 175.362 175.800 0.062 0.000 1.113 12 F CA -1.343 56.696 58.000 0.064 0.000 0.951 12 F CB 0.608 39.656 39.000 0.079 0.000 1.344 12 F HN 0.280 nan 8.300 nan 0.000 0.462 13 S N -0.083 115.675 115.700 0.098 0.000 2.632 13 S HA 0.252 4.652 4.470 -0.116 0.000 0.271 13 S C 0.177 174.767 174.600 -0.017 0.000 1.260 13 S CA -0.303 57.895 58.200 -0.004 0.000 1.010 13 S CB 1.091 64.333 63.200 0.069 0.000 0.965 13 S HN 0.628 nan 8.310 nan 0.000 0.534 14 D N 1.787 122.162 120.400 -0.042 0.000 2.149 14 D HA -0.093 4.477 4.640 -0.116 0.000 0.198 14 D C 2.126 178.512 176.300 0.145 0.000 0.990 14 D CA 1.769 55.784 54.000 0.025 0.000 0.839 14 D CB -0.840 39.955 40.800 -0.008 0.000 0.948 14 D HN 0.720 nan 8.370 nan 0.000 0.460 15 A N 0.824 123.708 122.820 0.108 0.000 1.933 15 A HA -0.217 4.033 4.320 -0.116 0.000 0.218 15 A C 2.143 179.815 177.584 0.147 0.000 1.175 15 A CA 1.743 53.846 52.037 0.110 0.000 0.628 15 A CB -0.563 18.482 19.000 0.076 0.000 0.814 15 A HN 0.272 nan 8.150 nan 0.000 0.444 16 E N -1.415 118.910 120.200 0.208 0.000 2.106 16 E HA -0.177 4.103 4.350 -0.116 0.000 0.192 16 E C 1.709 178.494 176.600 0.308 0.000 0.984 16 E CA 1.138 57.691 56.400 0.254 0.000 0.806 16 E CB -0.249 29.670 29.700 0.364 0.000 0.750 16 E HN 0.596 nan 8.360 nan 0.000 0.458 17 F N 1.831 121.950 119.950 0.281 0.000 2.134 17 F HA -0.174 4.284 4.527 -0.115 0.000 0.299 17 F C 2.130 178.014 175.800 0.140 0.000 1.097 17 F CA 1.424 59.583 58.000 0.265 0.000 1.264 17 F CB 0.021 39.134 39.000 0.188 0.000 1.001 17 F HN -0.011 nan 8.300 nan 0.000 0.479 18 E N 0.487 120.769 120.200 0.137 0.000 2.077 18 E HA -0.238 4.043 4.350 -0.116 0.000 0.193 18 E C 2.194 178.759 176.600 -0.060 0.000 0.989 18 E CA 1.502 57.913 56.400 0.017 0.000 0.800 18 E CB -0.568 29.187 29.700 0.092 0.000 0.746 18 E HN 0.628 nan 8.360 nan 0.000 0.452 19 Q N 0.019 119.811 119.800 -0.013 0.000 2.084 19 Q HA -0.153 4.117 4.340 -0.116 0.000 0.202 19 Q C 2.289 178.254 176.000 -0.059 0.000 0.978 19 Q CA 0.971 56.760 55.803 -0.023 0.000 0.844 19 Q CB -0.199 28.544 28.738 0.008 0.000 0.898 19 Q HN 0.142 nan 8.270 nan 0.000 0.426 20 L N 1.595 122.766 121.223 -0.088 0.000 1.994 20 L HA -0.208 4.062 4.340 -0.116 0.000 0.208 20 L C 2.494 179.316 176.870 -0.079 0.000 1.071 20 L CA 2.027 56.818 54.840 -0.082 0.000 0.745 20 L CB -0.574 41.414 42.059 -0.118 0.000 0.892 20 L HN 0.129 nan 8.230 nan 0.000 0.431 21 R N -0.268 120.040 120.500 -0.320 0.000 2.127 21 R HA -0.143 4.128 4.340 -0.116 0.000 0.238 21 R C 2.026 178.298 176.300 -0.046 0.000 1.134 21 R CA 1.714 57.666 56.100 -0.245 0.000 0.975 21 R CB -1.171 28.853 30.300 -0.460 0.000 0.865 21 R HN 0.610 nan 8.270 nan 0.000 0.447 22 S N 0.215 115.871 115.700 -0.075 0.000 2.500 22 S HA -0.126 4.274 4.470 -0.116 0.000 0.239 22 S C 1.553 176.107 174.600 -0.077 0.000 0.989 22 S CA 0.944 59.111 58.200 -0.054 0.000 0.951 22 S CB -0.042 63.129 63.200 -0.049 0.000 0.759 22 S HN 0.600 nan 8.310 nan 0.000 0.523 23 Q N -0.538 119.191 119.800 -0.119 0.000 2.425 23 Q HA 0.241 4.511 4.340 -0.116 0.000 0.204 23 Q C -0.571 175.133 176.000 -0.493 0.000 0.933 23 Q CA 0.337 55.955 55.803 -0.308 0.000 0.939 23 Q CB 0.110 28.596 28.738 -0.420 0.000 1.044 23 Q HN 0.680 nan 8.270 nan 0.000 0.513 24 Y N -0.465 119.786 120.300 -0.082 0.000 2.567 24 Y HA 0.145 4.627 4.550 -0.112 0.000 0.333 24 Y C 0.800 176.666 175.900 -0.057 0.000 1.106 24 Y CA -1.103 56.955 58.100 -0.071 0.000 1.157 24 Y CB 1.111 39.521 38.460 -0.082 0.000 1.277 24 Y HN -0.158 nan 8.280 nan 0.000 0.490 25 D N -0.067 120.403 120.400 0.117 0.000 2.183 25 D HA -0.039 4.532 4.640 -0.116 0.000 0.203 25 D C -0.035 176.292 176.300 0.044 0.000 0.969 25 D CA 1.705 55.735 54.000 0.050 0.000 0.842 25 D CB 0.278 41.099 40.800 0.035 0.000 0.957 25 D HN 0.496 nan 8.370 nan 0.000 0.484 26 D N -1.871 118.563 120.400 0.056 0.000 2.692 26 D HA 0.243 4.814 4.640 -0.116 0.000 0.290 26 D C -1.616 174.687 176.300 0.004 0.000 1.281 26 D CA -0.572 53.442 54.000 0.024 0.000 0.804 26 D CB 1.756 42.562 40.800 0.009 0.000 1.331 26 D HN -0.321 nan 8.370 nan 0.000 0.432 27 V N 0.982 120.894 119.914 -0.002 0.000 2.604 27 V HA 0.609 4.659 4.120 -0.116 0.000 0.305 27 V C -0.248 175.821 176.094 -0.041 0.000 1.043 27 V CA -0.724 61.567 62.300 -0.015 0.000 0.888 27 V CB 1.793 33.651 31.823 0.059 0.000 0.995 27 V HN 0.413 nan 8.190 nan 0.000 0.429 28 V N 5.484 125.346 119.914 -0.086 0.000 2.513 28 V HA 0.559 4.610 4.120 -0.116 0.000 0.299 28 V C -0.590 175.425 176.094 -0.131 0.000 1.035 28 V CA -0.640 61.574 62.300 -0.143 0.000 0.889 28 V CB 1.768 33.464 31.823 -0.212 0.000 0.988 28 V HN 0.656 nan 8.190 nan 0.000 0.440 29 L N 3.823 124.970 121.223 -0.126 0.000 2.356 29 L HA 0.704 4.974 4.340 -0.116 0.000 0.277 29 L C -0.911 175.937 176.870 -0.036 0.000 0.996 29 L CA -0.033 54.770 54.840 -0.062 0.000 0.822 29 L CB 1.755 43.801 42.059 -0.022 0.000 1.256 29 L HN 0.682 nan 8.230 nan 0.000 0.413 30 D N 3.584 123.998 120.400 0.024 0.000 2.349 30 D HA 0.422 4.992 4.640 -0.116 0.000 0.232 30 D C -1.161 175.222 176.300 0.138 0.000 1.071 30 D CA -0.077 54.009 54.000 0.143 0.000 0.832 30 D CB 1.556 42.498 40.800 0.235 0.000 1.086 30 D HN 0.314 nan 8.370 nan 0.000 0.504 31 V N 3.432 123.432 119.914 0.143 0.000 2.370 31 V HA 0.617 4.668 4.120 -0.116 0.000 0.279 31 V C 1.093 177.250 176.094 0.105 0.000 1.029 31 V CA -0.108 62.257 62.300 0.107 0.000 0.870 31 V CB 1.023 32.900 31.823 0.089 0.000 0.984 31 V HN 0.885 nan 8.190 nan 0.000 0.451 32 G N 3.343 112.199 108.800 0.094 0.000 2.341 32 G HA2 -0.243 3.647 3.960 -0.116 0.000 0.278 32 G HA3 -0.243 3.647 3.960 -0.116 0.000 0.278 32 G C 0.624 175.617 174.900 0.155 0.000 1.111 32 G CA 0.382 45.531 45.100 0.082 0.000 0.982 32 G HN 0.822 nan 8.290 nan 0.000 0.502 33 T N -0.775 113.896 114.554 0.195 0.000 3.085 33 T HA 0.398 4.679 4.350 -0.116 0.000 0.263 33 T C 2.382 177.236 174.700 0.256 0.000 1.127 33 T CA 2.347 64.601 62.100 0.257 0.000 1.103 33 T CB -0.514 68.535 68.868 0.302 0.000 0.921 33 T HN 2.359 nan 8.240 nan 0.000 0.510 34 G N 1.889 110.817 108.800 0.214 0.000 2.561 34 G HA2 -0.411 3.479 3.960 -0.116 0.000 0.289 34 G HA3 -0.411 3.479 3.960 -0.116 0.000 0.289 34 G C 0.493 175.468 174.900 0.125 0.000 1.169 34 G CA 0.660 45.875 45.100 0.192 0.000 0.980 34 G HN 0.594 nan 8.290 nan 0.000 0.550 35 D N 1.453 121.909 120.400 0.094 0.000 2.371 35 D HA 0.342 4.912 4.640 -0.116 0.000 0.221 35 D C 1.928 178.244 176.300 0.028 0.000 0.986 35 D CA 1.581 55.594 54.000 0.022 0.000 0.899 35 D CB -0.690 40.104 40.800 -0.009 0.000 0.902 35 D HN 2.267 nan 8.370 nan 0.000 0.530 36 G N 0.408 109.302 108.800 0.157 0.000 2.143 36 G HA2 -0.392 3.498 3.960 -0.116 0.000 0.249 36 G HA3 -0.392 3.498 3.960 -0.116 0.000 0.249 36 G C 1.015 176.107 174.900 0.320 0.000 0.981 36 G CA 0.491 45.771 45.100 0.300 0.000 0.665 36 G HN 0.457 nan 8.290 nan 0.000 0.528 37 K N -0.925 119.611 120.400 0.226 0.000 2.097 37 K HA -0.068 4.182 4.320 -0.116 0.000 0.205 37 K C 1.972 178.752 176.600 0.299 0.000 1.050 37 K CA 1.487 57.901 56.287 0.210 0.000 0.938 37 K CB -0.186 32.399 32.500 0.142 0.000 0.718 37 K HN 0.617 nan 8.250 nan 0.000 0.442 38 H N 1.629 120.838 119.070 0.232 0.000 2.293 38 H HA -0.036 4.455 4.556 -0.108 0.000 0.300 38 H C -1.059 174.400 175.328 0.219 0.000 1.082 38 H CA 1.498 57.678 56.048 0.222 0.000 1.308 38 H CB -0.838 29.059 29.762 0.224 0.000 1.375 38 H HN 0.004 nan 8.280 nan 0.000 0.495 39 P HA -0.163 nan 4.420 nan 0.000 0.221 39 P C 1.149 178.432 177.300 -0.029 0.000 1.150 39 P CA 1.278 64.311 63.100 -0.112 0.000 0.800 39 P CB -0.287 31.404 31.700 -0.016 0.000 0.787 40 Y N 2.236 122.560 120.300 0.041 0.000 2.145 40 Y HA -0.195 4.283 4.550 -0.120 0.000 0.286 40 Y C 2.731 178.634 175.900 0.004 0.000 1.145 40 Y CA 2.151 60.287 58.100 0.059 0.000 1.148 40 Y CB -0.433 38.108 38.460 0.134 0.000 0.981 40 Y HN -0.198 nan 8.280 nan 0.000 0.507 41 K N -0.408 120.097 120.400 0.174 0.000 2.032 41 K HA -0.170 4.080 4.320 -0.116 0.000 0.209 41 K C 1.849 178.415 176.600 -0.056 0.000 1.048 41 K CA 1.975 58.306 56.287 0.073 0.000 0.927 41 K CB -0.455 32.117 32.500 0.119 0.000 0.712 41 K HN 0.256 nan 8.250 nan 0.000 0.441 42 V N 1.430 121.260 119.914 -0.139 0.000 2.287 42 V HA -0.279 3.772 4.120 -0.116 0.000 0.248 42 V C 2.530 178.538 176.094 -0.143 0.000 1.053 42 V CA 2.087 64.299 62.300 -0.147 0.000 1.027 42 V CB -0.884 30.802 31.823 -0.228 0.000 0.646 42 V HN 0.559 nan 8.190 nan 0.000 0.447 43 A N 0.363 123.066 122.820 -0.195 0.000 1.902 43 A HA -0.255 3.995 4.320 -0.116 0.000 0.217 43 A C 2.307 179.769 177.584 -0.204 0.000 1.181 43 A CA 2.118 54.024 52.037 -0.218 0.000 0.623 43 A CB -0.544 18.292 19.000 -0.274 0.000 0.818 43 A HN 0.490 nan 8.150 nan 0.000 0.443 44 R N 0.103 120.453 120.500 -0.250 0.000 2.091 44 R HA -0.135 4.135 4.340 -0.116 0.000 0.238 44 R C 2.013 178.257 176.300 -0.093 0.000 1.136 44 R CA 2.270 58.252 56.100 -0.196 0.000 0.959 44 R CB -0.521 29.666 30.300 -0.187 0.000 0.856 44 R HN 0.653 nan 8.270 nan 0.000 0.437 45 Q N -0.604 119.155 119.800 -0.068 0.000 2.424 45 Q HA 0.123 4.393 4.340 -0.116 0.000 0.204 45 Q C -0.235 175.749 176.000 -0.026 0.000 0.933 45 Q CA 0.378 56.164 55.803 -0.029 0.000 0.929 45 Q CB 0.465 29.200 28.738 -0.006 0.000 1.037 45 Q HN 0.338 nan 8.270 nan 0.000 0.511 46 N N 0.747 119.420 118.700 -0.045 0.000 2.813 46 N HA 0.154 4.825 4.740 -0.116 0.000 0.282 46 N C -2.405 173.088 175.510 -0.029 0.000 1.748 46 N CA -1.009 52.022 53.050 -0.032 0.000 0.860 46 N CB 1.437 39.900 38.487 -0.039 0.000 1.204 46 N HN -0.004 nan 8.380 nan 0.000 0.490 47 P HA -0.111 nan 4.420 nan 0.000 0.221 47 P C 1.392 178.760 177.300 0.114 0.000 1.145 47 P CA 1.201 64.318 63.100 0.028 0.000 0.795 47 P CB 0.283 31.994 31.700 0.019 0.000 0.775 48 S N -2.403 113.353 115.700 0.094 0.000 2.575 48 S HA 0.176 4.576 4.470 -0.116 0.000 0.215 48 S C 0.747 175.479 174.600 0.221 0.000 0.966 48 S CA -0.362 57.928 58.200 0.150 0.000 0.911 48 S CB -0.273 62.963 63.200 0.060 0.000 0.780 48 S HN 0.029 nan 8.310 nan 0.000 0.514 49 R N 0.338 120.897 120.500 0.099 0.000 2.711 49 R HA 0.625 4.895 4.340 -0.116 0.000 0.284 49 R C -1.427 174.699 176.300 -0.290 0.000 0.968 49 R CA -0.942 55.150 56.100 -0.014 0.000 0.924 49 R CB 1.235 31.508 30.300 -0.045 0.000 1.162 49 R HN 0.208 nan 8.270 nan 0.000 0.465 50 L N 2.408 123.390 121.223 -0.402 0.000 2.276 50 L HA 0.345 4.615 4.340 -0.116 0.000 0.286 50 L C -1.006 175.686 176.870 -0.297 0.000 1.061 50 L CA -0.234 54.248 54.840 -0.597 0.000 0.807 50 L CB 1.571 43.309 42.059 -0.536 0.000 1.177 50 L HN 0.352 nan 8.230 nan 0.000 0.429 51 V N 6.238 125.977 119.914 -0.292 0.000 2.370 51 V HA 0.498 4.548 4.120 -0.116 0.000 0.283 51 V C -0.234 175.747 176.094 -0.188 0.000 1.023 51 V CA -0.651 61.519 62.300 -0.217 0.000 0.857 51 V CB 1.608 33.289 31.823 -0.238 0.000 0.985 51 V HN 0.551 nan 8.190 nan 0.000 0.443 52 V N 3.908 123.754 119.914 -0.113 0.000 2.513 52 V HA 0.905 4.955 4.120 -0.116 0.000 0.299 52 V C 0.217 176.263 176.094 -0.080 0.000 1.035 52 V CA -0.401 61.859 62.300 -0.067 0.000 0.889 52 V CB 1.708 33.554 31.823 0.038 0.000 0.988 52 V HN 1.010 nan 8.190 nan 0.000 0.440 53 A N 5.321 128.086 122.820 -0.091 0.000 2.422 53 A HA 0.985 5.235 4.320 -0.116 0.000 0.302 53 A C -1.204 176.463 177.584 0.139 0.000 1.041 53 A CA -0.519 51.532 52.037 0.024 0.000 0.708 53 A CB 1.653 20.667 19.000 0.024 0.000 1.257 53 A HN 1.085 nan 8.150 nan 0.000 0.414 54 L N -0.674 120.644 121.223 0.158 0.000 2.350 54 L HA 0.959 5.229 4.340 -0.116 0.000 0.260 54 L C -0.757 176.220 176.870 0.178 0.000 1.015 54 L CA -0.485 54.460 54.840 0.176 0.000 0.821 54 L CB 2.072 44.198 42.059 0.112 0.000 1.370 54 L HN 0.599 nan 8.230 nan 0.000 0.416 55 D N -0.044 120.477 120.400 0.201 0.000 2.655 55 D HA 0.512 5.083 4.640 -0.116 0.000 0.229 55 D C 0.188 176.623 176.300 0.225 0.000 1.229 55 D CA -0.030 54.073 54.000 0.171 0.000 0.807 55 D CB 2.944 43.845 40.800 0.167 0.000 1.514 55 D HN 0.839 nan 8.370 nan 0.000 0.444 56 A N 1.813 124.719 122.820 0.144 0.000 2.015 56 A HA -0.058 4.193 4.320 -0.116 0.000 0.219 56 A C 0.801 178.599 177.584 0.358 0.000 1.163 56 A CA 1.124 53.258 52.037 0.161 0.000 0.646 56 A CB 0.009 19.028 19.000 0.032 0.000 0.806 56 A HN 0.429 nan 8.150 nan 0.000 0.448 57 D N -0.296 120.262 120.400 0.263 0.000 2.454 57 D HA 0.209 4.780 4.640 -0.116 0.000 0.225 57 D C 1.144 177.488 176.300 0.074 0.000 1.081 57 D CA -0.368 53.758 54.000 0.210 0.000 0.864 57 D CB 0.887 41.766 40.800 0.131 0.000 1.040 57 D HN 0.445 nan 8.370 nan 0.000 0.517 58 K N 1.385 121.688 120.400 -0.162 0.000 2.211 58 K HA -0.148 4.103 4.320 -0.116 0.000 0.203 58 K C 1.483 177.931 176.600 -0.253 0.000 1.050 58 K CA 1.232 57.258 56.287 -0.435 0.000 0.945 58 K CB -0.152 31.652 32.500 -1.161 0.000 0.732 58 K HN 0.252 nan 8.250 nan 0.000 0.451 59 S N 0.980 116.573 115.700 -0.178 0.000 2.399 59 S HA -0.059 4.341 4.470 -0.116 0.000 0.231 59 S C 1.988 176.534 174.600 -0.090 0.000 1.022 59 S CA 0.252 58.377 58.200 -0.125 0.000 0.983 59 S CB -0.208 62.944 63.200 -0.079 0.000 0.803 59 S HN 0.254 nan 8.310 nan 0.000 0.480 60 R N 1.088 121.556 120.500 -0.054 0.000 2.120 60 R HA 0.183 4.454 4.340 -0.116 0.000 0.234 60 R C 1.968 178.220 176.300 -0.080 0.000 1.123 60 R CA 1.227 57.306 56.100 -0.035 0.000 0.975 60 R CB -0.764 29.550 30.300 0.022 0.000 0.866 60 R HN 0.557 nan 8.270 nan 0.000 0.446 61 M N 0.202 119.732 119.600 -0.116 0.000 2.561 61 M HA 0.041 4.451 4.480 -0.116 0.000 0.238 61 M C 1.793 177.939 176.300 -0.256 0.000 1.131 61 M CA 0.294 55.459 55.300 -0.226 0.000 1.046 61 M CB 0.114 32.577 32.600 -0.228 0.000 1.532 61 M HN 0.133 nan 8.290 nan 0.000 0.497 62 E N 2.026 122.121 120.200 -0.176 0.000 2.021 62 E HA -0.278 4.002 4.350 -0.116 0.000 0.200 62 E C 1.991 178.502 176.600 -0.149 0.000 1.015 62 E CA 1.638 57.948 56.400 -0.151 0.000 0.824 62 E CB 0.022 29.651 29.700 -0.118 0.000 0.762 62 E HN 0.416 nan 8.360 nan 0.000 0.454 63 K N 0.451 120.769 120.400 -0.138 0.000 2.009 63 K HA -0.172 4.079 4.320 -0.116 0.000 0.210 63 K C 2.274 178.785 176.600 -0.147 0.000 1.049 63 K CA 1.847 58.060 56.287 -0.123 0.000 0.929 63 K CB -0.248 32.186 32.500 -0.110 0.000 0.714 63 K HN 0.266 nan 8.250 nan 0.000 0.440 64 I N 1.443 121.890 120.570 -0.205 0.000 2.353 64 I HA -0.212 3.888 4.170 -0.116 0.000 0.248 64 I C 2.523 178.532 176.117 -0.181 0.000 1.119 64 I CA 1.208 62.377 61.300 -0.219 0.000 1.417 64 I CB -0.404 37.457 38.000 -0.231 0.000 1.078 64 I HN 0.325 nan 8.210 nan 0.000 0.421 65 S N 1.560 117.049 115.700 -0.351 0.000 2.402 65 S HA -0.106 4.295 4.470 -0.116 0.000 0.229 65 S C 2.236 176.839 174.600 0.006 0.000 1.021 65 S CA 0.850 58.941 58.200 -0.182 0.000 0.974 65 S CB -0.411 62.638 63.200 -0.251 0.000 0.800 65 S HN 0.388 nan 8.310 nan 0.000 0.484 66 A N 2.357 125.150 122.820 -0.045 0.000 1.898 66 A HA -0.021 4.229 4.320 -0.116 0.000 0.216 66 A C 2.243 179.837 177.584 0.018 0.000 1.181 66 A CA 1.671 53.700 52.037 -0.013 0.000 0.620 66 A CB -0.731 18.246 19.000 -0.038 0.000 0.819 66 A HN 0.627 nan 8.150 nan 0.000 0.442 67 K N -0.212 120.194 120.400 0.009 0.000 2.057 67 K HA -0.063 4.187 4.320 -0.116 0.000 0.207 67 K C 2.039 178.723 176.600 0.140 0.000 1.049 67 K CA 1.263 57.574 56.287 0.040 0.000 0.931 67 K CB -0.337 32.145 32.500 -0.030 0.000 0.714 67 K HN 0.334 nan 8.250 nan 0.000 0.440 68 A N 0.557 123.511 122.820 0.223 0.000 2.067 68 A HA -0.006 4.245 4.320 -0.116 0.000 0.219 68 A C 2.041 179.722 177.584 0.162 0.000 1.158 68 A CA 1.572 53.788 52.037 0.298 0.000 0.661 68 A CB -0.444 18.816 19.000 0.433 0.000 0.801 68 A HN 0.462 nan 8.150 nan 0.000 0.452 69 A N -1.086 121.805 122.820 0.120 0.000 2.275 69 A HA 0.654 4.905 4.320 -0.116 0.000 0.212 69 A C 1.274 178.888 177.584 0.050 0.000 1.201 69 A CA 0.683 52.763 52.037 0.071 0.000 0.843 69 A CB -0.592 18.443 19.000 0.057 0.000 0.873 69 A HN 0.774 nan 8.150 nan 0.000 0.492 70 A N 0.213 123.068 122.820 0.058 0.000 2.250 70 A HA 0.524 4.774 4.320 -0.116 0.000 0.283 70 A C 0.355 177.963 177.584 0.040 0.000 1.206 70 A CA -0.450 51.612 52.037 0.042 0.000 0.840 70 A CB 0.166 19.191 19.000 0.042 0.000 1.220 70 A HN 0.395 nan 8.150 nan 0.000 0.505 71 K N 0.199 120.617 120.400 0.031 0.000 2.319 71 K HA 0.164 4.414 4.320 -0.116 0.000 0.265 71 K C -1.840 174.781 176.600 0.035 0.000 1.000 71 K CA -1.189 55.114 56.287 0.027 0.000 0.943 71 K CB 0.260 32.772 32.500 0.019 0.000 0.950 71 K HN 0.297 nan 8.250 nan 0.000 0.485 72 P HA -0.258 nan 4.420 nan 0.000 0.216 72 P C 0.750 178.072 177.300 0.037 0.000 1.154 72 P CA 1.519 64.638 63.100 0.032 0.000 0.865 72 P CB 0.107 31.819 31.700 0.020 0.000 0.789 73 A N -0.816 122.022 122.820 0.029 0.000 2.121 73 A HA -0.134 4.117 4.320 -0.116 0.000 0.218 73 A C 1.790 179.395 177.584 0.035 0.000 1.154 73 A CA 1.360 53.414 52.037 0.028 0.000 0.679 73 A CB -0.652 18.360 19.000 0.020 0.000 0.795 73 A HN 0.099 nan 8.150 nan 0.000 0.458 74 K N -1.374 119.050 120.400 0.040 0.000 2.440 74 K HA 0.265 4.516 4.320 -0.116 0.000 0.206 74 K C 0.785 177.424 176.600 0.066 0.000 1.025 74 K CA 0.589 56.901 56.287 0.041 0.000 1.135 74 K CB 0.433 32.951 32.500 0.030 0.000 0.856 74 K HN 0.642 nan 8.250 nan 0.000 0.502 75 G N 0.957 109.814 108.800 0.095 0.000 2.163 75 G HA2 -0.207 3.683 3.960 -0.116 0.000 0.213 75 G HA3 -0.207 3.683 3.960 -0.116 0.000 0.213 75 G C 0.455 175.484 174.900 0.214 0.000 0.991 75 G CA -0.275 44.932 45.100 0.179 0.000 0.653 75 G HN 0.441 nan 8.290 nan 0.000 0.518 76 G N -0.271 108.603 108.800 0.123 0.000 2.491 76 G HA2 0.544 4.435 3.960 -0.116 0.000 0.242 76 G HA3 0.544 4.435 3.960 -0.116 0.000 0.242 76 G C -0.118 174.814 174.900 0.053 0.000 1.266 76 G CA -0.102 45.058 45.100 0.100 0.000 0.844 76 G HN 0.802 nan 8.290 nan 0.000 0.571 77 L N 3.385 124.624 121.223 0.026 0.000 2.409 77 L HA 0.326 4.597 4.340 -0.116 0.000 0.272 77 L C -1.448 175.405 176.870 -0.029 0.000 0.980 77 L CA -1.799 53.011 54.840 -0.050 0.000 0.826 77 L CB 3.266 45.219 42.059 -0.177 0.000 1.268 77 L HN 0.437 nan 8.230 nan 0.000 0.407 78 P HA -0.059 nan 4.420 nan 0.000 0.227 78 P C 0.239 177.528 177.300 -0.018 0.000 1.161 78 P CA 0.759 63.871 63.100 0.020 0.000 0.788 78 P CB 0.158 31.904 31.700 0.076 0.000 0.822 79 N N 0.294 118.927 118.700 -0.112 0.000 2.376 79 N HA 0.174 4.844 4.740 -0.116 0.000 0.249 79 N C -0.466 174.839 175.510 -0.341 0.000 1.140 79 N CA -0.390 52.435 53.050 -0.375 0.000 0.870 79 N CB -0.229 37.994 38.487 -0.440 0.000 1.124 79 N HN 0.104 nan 8.380 nan 0.000 0.505 80 L N 0.336 121.420 121.223 -0.230 0.000 2.438 80 L HA 0.626 4.896 4.340 -0.116 0.000 0.270 80 L C -1.942 174.805 176.870 -0.204 0.000 0.972 80 L CA -1.016 53.676 54.840 -0.248 0.000 0.831 80 L CB 1.965 43.894 42.059 -0.217 0.000 1.273 80 L HN 0.101 nan 8.230 nan 0.000 0.405 81 L N 5.266 126.338 121.223 -0.252 0.000 2.406 81 L HA 0.595 4.865 4.340 -0.116 0.000 0.272 81 L C -1.816 174.941 176.870 -0.189 0.000 0.980 81 L CA -0.103 54.671 54.840 -0.110 0.000 0.831 81 L CB 1.589 43.678 42.059 0.050 0.000 1.253 81 L HN 0.523 nan 8.230 nan 0.000 0.406 82 Y N 5.421 125.780 120.300 0.098 0.000 2.320 82 Y HA 0.674 5.149 4.550 -0.125 0.000 0.334 82 Y C -0.255 175.733 175.900 0.146 0.000 1.055 82 Y CA -0.337 57.829 58.100 0.110 0.000 1.143 82 Y CB 1.421 39.934 38.460 0.088 0.000 1.193 82 Y HN 0.445 nan 8.280 nan 0.000 0.477 83 L N 2.233 123.633 121.223 0.294 0.000 2.354 83 L HA 0.377 4.647 4.340 -0.116 0.000 0.264 83 L C -1.194 175.866 176.870 0.317 0.000 1.008 83 L CA -0.963 54.039 54.840 0.271 0.000 0.819 83 L CB 1.964 44.127 42.059 0.173 0.000 1.339 83 L HN 0.609 nan 8.230 nan 0.000 0.420 84 W N 3.340 124.691 121.300 0.085 0.000 2.311 84 W HA 0.696 5.278 4.660 -0.129 0.000 0.317 84 W C -0.527 176.006 176.519 0.023 0.000 1.065 84 W CA -0.939 56.439 57.345 0.055 0.000 1.364 84 W CB 0.806 30.296 29.460 0.049 0.000 1.233 84 W HN 0.519 nan 8.180 nan 0.000 0.409 85 A N 3.624 126.499 122.820 0.092 0.000 2.599 85 A HA 0.599 4.849 4.320 -0.116 0.000 0.294 85 A C -0.394 177.159 177.584 -0.052 0.000 1.055 85 A CA -0.515 51.471 52.037 -0.085 0.000 0.683 85 A CB 0.755 19.725 19.000 -0.050 0.000 1.278 85 A HN 0.531 nan 8.150 nan 0.000 0.412 86 T N -0.926 113.566 114.554 -0.104 0.000 2.927 86 T HA 0.639 4.919 4.350 -0.116 0.000 0.281 86 T C 1.248 175.910 174.700 -0.062 0.000 0.998 86 T CA 0.211 62.265 62.100 -0.076 0.000 1.019 86 T CB 1.559 70.368 68.868 -0.098 0.000 1.061 86 T HN 1.903 nan 8.240 nan 0.000 0.518 87 A N 0.455 123.242 122.820 -0.055 0.000 2.067 87 A HA 0.028 4.278 4.320 -0.116 0.000 0.219 87 A C 2.043 179.595 177.584 -0.054 0.000 1.158 87 A CA 1.239 53.248 52.037 -0.045 0.000 0.661 87 A CB -0.916 18.057 19.000 -0.045 0.000 0.801 87 A HN 0.913 nan 8.150 nan 0.000 0.452 88 E N -0.344 119.817 120.200 -0.065 0.000 2.152 88 E HA -0.025 4.255 4.350 -0.116 0.000 0.192 88 E C 0.800 177.360 176.600 -0.067 0.000 0.983 88 E CA 0.787 57.149 56.400 -0.064 0.000 0.818 88 E CB 0.043 29.703 29.700 -0.066 0.000 0.758 88 E HN 0.473 nan 8.360 nan 0.000 0.467 89 R N 0.607 121.059 120.500 -0.079 0.000 2.748 89 R HA 0.291 4.562 4.340 -0.116 0.000 0.283 89 R C -0.784 175.461 176.300 -0.092 0.000 1.507 89 R CA -0.246 55.800 56.100 -0.089 0.000 1.666 89 R CB 0.462 30.697 30.300 -0.109 0.000 1.237 89 R HN 0.033 nan 8.270 nan 0.000 0.633 90 L N 2.085 123.262 121.223 -0.076 0.000 2.483 90 L HA 0.191 4.462 4.340 -0.116 0.000 0.275 90 L C -1.636 175.174 176.870 -0.100 0.000 1.220 90 L CA -1.540 53.255 54.840 -0.076 0.000 0.833 90 L CB 0.066 42.091 42.059 -0.058 0.000 1.102 90 L HN 0.067 nan 8.230 nan 0.000 0.490 91 P HA 0.071 nan 4.420 nan 0.000 0.271 91 P C -2.385 174.808 177.300 -0.178 0.000 1.233 91 P CA -1.048 61.953 63.100 -0.164 0.000 0.789 91 P CB -0.257 31.325 31.700 -0.196 0.000 0.951 92 P HA 0.103 nan 4.420 nan 0.000 0.232 92 P C -0.579 176.591 177.300 -0.217 0.000 1.738 92 P CA 0.326 63.323 63.100 -0.172 0.000 0.948 92 P CB -0.256 31.352 31.700 -0.154 0.000 1.943 93 L N 0.817 121.906 121.223 -0.224 0.000 2.375 93 L HA 0.416 4.687 4.340 -0.116 0.000 0.271 93 L C 0.956 177.777 176.870 -0.083 0.000 1.107 93 L CA -0.134 54.568 54.840 -0.230 0.000 0.806 93 L CB 0.967 42.893 42.059 -0.222 0.000 1.146 93 L HN 0.190 nan 8.230 nan 0.000 0.447 94 S N -0.506 115.193 115.700 -0.002 0.000 2.546 94 S HA 0.683 5.084 4.470 -0.116 0.000 0.274 94 S C 0.282 174.915 174.600 0.055 0.000 1.121 94 S CA -0.206 58.007 58.200 0.022 0.000 0.887 94 S CB 1.827 65.045 63.200 0.029 0.000 1.094 94 S HN 1.092 nan 8.310 nan 0.000 0.474 95 G N 0.441 109.257 108.800 0.027 0.000 2.179 95 G HA2 -0.220 3.670 3.960 -0.116 0.000 0.257 95 G HA3 -0.220 3.670 3.960 -0.116 0.000 0.257 95 G C 0.102 175.018 174.900 0.028 0.000 1.010 95 G CA 0.012 45.128 45.100 0.026 0.000 0.736 95 G HN 1.294 nan 8.290 nan 0.000 0.513 96 V N -0.187 119.739 119.914 0.019 0.000 2.788 96 V HA 0.372 4.422 4.120 -0.116 0.000 0.307 96 V C 1.822 177.908 176.094 -0.013 0.000 1.069 96 V CA 1.534 63.839 62.300 0.009 0.000 1.173 96 V CB 1.309 33.126 31.823 -0.009 0.000 0.925 96 V HN 0.633 nan 8.190 nan 0.000 0.492 97 G N 3.425 112.217 108.800 -0.013 0.000 2.833 97 G HA2 0.200 4.090 3.960 -0.116 0.000 0.210 97 G HA3 0.200 4.090 3.960 -0.116 0.000 0.210 97 G C 0.331 175.219 174.900 -0.020 0.000 1.139 97 G CA 0.224 45.313 45.100 -0.017 0.000 0.771 97 G HN 0.702 nan 8.290 nan 0.000 0.535 98 E N -0.410 119.774 120.200 -0.028 0.000 2.321 98 E HA 0.492 4.772 4.350 -0.116 0.000 0.281 98 E C -2.166 174.414 176.600 -0.033 0.000 0.910 98 E CA -0.792 55.602 56.400 -0.008 0.000 0.770 98 E CB 2.017 31.712 29.700 -0.008 0.000 1.225 98 E HN 0.011 nan 8.360 nan 0.000 0.417 99 L N 4.652 125.917 121.223 0.071 0.000 2.356 99 L HA 0.514 4.785 4.340 -0.116 0.000 0.277 99 L C -1.674 175.408 176.870 0.353 0.000 0.996 99 L CA -0.237 54.664 54.840 0.103 0.000 0.822 99 L CB 1.475 43.557 42.059 0.040 0.000 1.256 99 L HN 0.683 nan 8.230 nan 0.000 0.413 100 H N 3.873 123.036 119.070 0.156 0.000 2.495 100 H HA 0.707 5.188 4.556 -0.125 0.000 0.348 100 H C -1.169 174.255 175.328 0.160 0.000 1.113 100 H CA -1.234 54.920 56.048 0.177 0.000 1.195 100 H CB 2.236 32.123 29.762 0.209 0.000 1.521 100 H HN 0.377 nan 8.280 nan 0.000 0.509 101 V N 5.547 125.622 119.914 0.268 0.000 2.419 101 V HA 0.199 4.249 4.120 -0.116 0.000 0.287 101 V C -0.507 175.643 176.094 0.093 0.000 1.017 101 V CA -0.523 61.880 62.300 0.171 0.000 0.844 101 V CB 1.217 33.136 31.823 0.160 0.000 1.011 101 V HN 0.542 nan 8.190 nan 0.000 0.429 102 L N 5.881 127.134 121.223 0.051 0.000 2.305 102 L HA 0.574 4.844 4.340 -0.116 0.000 0.284 102 L C 0.173 176.989 176.870 -0.091 0.000 1.013 102 L CA -0.826 53.993 54.840 -0.034 0.000 0.819 102 L CB 1.668 43.671 42.059 -0.094 0.000 1.227 102 L HN 0.592 nan 8.230 nan 0.000 0.417 103 M N 1.192 120.683 119.600 -0.182 0.000 2.249 103 M HA -0.113 4.298 4.480 -0.116 0.000 0.198 103 M C -2.368 173.757 176.300 -0.291 0.000 0.394 103 M CA 0.108 55.157 55.300 -0.419 0.000 0.427 103 M CB -2.593 29.368 32.600 -1.065 0.000 1.307 103 M HN 0.319 nan 8.290 nan 0.000 0.924 104 P HA 0.352 nan 4.420 nan 0.000 0.272 104 P C -0.051 177.286 177.300 0.062 0.000 1.223 104 P CA 0.205 63.282 63.100 -0.038 0.000 0.784 104 P CB 0.912 32.593 31.700 -0.031 0.000 0.923 105 W N -0.394 120.890 121.300 -0.027 0.000 3.039 105 W HA 0.542 5.228 4.660 0.043 0.000 0.354 105 W C -0.020 176.500 176.519 0.002 0.000 1.206 105 W CA -0.242 57.089 57.345 -0.023 0.000 1.134 105 W CB 0.229 29.708 29.460 0.032 0.000 1.493 105 W HN 0.894 nan 8.180 nan 0.000 0.591 106 G N 1.353 110.347 108.800 0.323 0.000 2.552 106 G HA2 -0.329 3.561 3.960 -0.116 0.000 0.265 106 G HA3 -0.329 3.561 3.960 -0.116 0.000 0.265 106 G C 0.896 175.781 174.900 -0.025 0.000 1.234 106 G CA 2.024 47.184 45.100 0.101 0.000 0.944 106 G HN 1.528 nan 8.290 nan 0.000 0.568 107 S N -0.654 114.997 115.700 -0.081 0.000 2.423 107 S HA 0.054 4.454 4.470 -0.116 0.000 0.231 107 S C 2.414 176.963 174.600 -0.085 0.000 1.014 107 S CA 2.023 60.183 58.200 -0.066 0.000 0.965 107 S CB -0.065 63.096 63.200 -0.066 0.000 0.785 107 S HN 1.524 nan 8.310 nan 0.000 0.495 108 L N 0.939 122.088 121.223 -0.123 0.000 2.093 108 L HA 0.180 4.450 4.340 -0.116 0.000 0.208 108 L C 2.163 178.984 176.870 -0.082 0.000 1.085 108 L CA 1.376 56.151 54.840 -0.109 0.000 0.755 108 L CB -0.920 41.062 42.059 -0.129 0.000 0.904 108 L HN 0.429 nan 8.230 nan 0.000 0.435 109 L N -0.290 120.894 121.223 -0.064 0.000 2.027 109 L HA -0.136 4.134 4.340 -0.116 0.000 0.206 109 L C 2.700 179.545 176.870 -0.043 0.000 1.074 109 L CA 1.834 56.654 54.840 -0.034 0.000 0.745 109 L CB -0.825 41.226 42.059 -0.014 0.000 0.898 109 L HN 0.327 nan 8.230 nan 0.000 0.433 110 R N -0.553 119.921 120.500 -0.044 0.000 2.103 110 R HA -0.157 4.113 4.340 -0.116 0.000 0.242 110 R C 2.157 178.424 176.300 -0.056 0.000 1.142 110 R CA 1.555 57.632 56.100 -0.038 0.000 0.960 110 R CB -0.815 29.477 30.300 -0.014 0.000 0.858 110 R HN 0.575 nan 8.270 nan 0.000 0.439 111 G N 0.041 108.794 108.800 -0.079 0.000 2.418 111 G HA2 -0.230 3.660 3.960 -0.116 0.000 0.217 111 G HA3 -0.230 3.660 3.960 -0.116 0.000 0.217 111 G C 1.283 176.069 174.900 -0.189 0.000 1.158 111 G CA 1.035 46.061 45.100 -0.124 0.000 0.771 111 G HN 0.371 nan 8.290 nan 0.000 0.545 112 V N -1.134 118.682 119.914 -0.163 0.000 3.510 112 V HA 0.266 4.317 4.120 -0.116 0.000 0.270 112 V C 2.258 178.338 176.094 -0.025 0.000 1.201 112 V CA 0.678 62.860 62.300 -0.196 0.000 1.166 112 V CB -0.322 31.433 31.823 -0.114 0.000 0.825 112 V HN 0.308 nan 8.190 nan 0.000 0.484 113 L N 1.267 122.481 121.223 -0.013 0.000 2.418 113 L HA 0.385 4.656 4.340 -0.116 0.000 0.218 113 L C 2.034 178.970 176.870 0.109 0.000 1.125 113 L CA 0.826 55.694 54.840 0.047 0.000 0.835 113 L CB -0.725 41.242 42.059 -0.153 0.000 0.953 113 L HN 0.590 nan 8.230 nan 0.000 0.454 114 G N 0.428 109.227 108.800 -0.001 0.000 2.198 114 G HA2 -0.342 3.548 3.960 -0.116 0.000 0.260 114 G HA3 -0.342 3.548 3.960 -0.116 0.000 0.260 114 G C 1.088 176.036 174.900 0.080 0.000 1.025 114 G CA 0.653 45.741 45.100 -0.019 0.000 0.769 114 G HN 0.481 nan 8.290 nan 0.000 0.507 115 S N -1.450 114.327 115.700 0.127 0.000 2.382 115 S HA 0.232 4.632 4.470 -0.116 0.000 0.228 115 S C 1.281 175.923 174.600 0.069 0.000 1.027 115 S CA 1.446 59.742 58.200 0.159 0.000 0.991 115 S CB 0.166 63.502 63.200 0.226 0.000 0.823 115 S HN 1.613 nan 8.310 nan 0.000 0.469 116 S N 1.671 117.387 115.700 0.026 0.000 2.503 116 S HA 0.560 4.960 4.470 -0.116 0.000 0.301 116 S C -2.317 172.252 174.600 -0.051 0.000 1.087 116 S CA -1.720 56.476 58.200 -0.008 0.000 1.042 116 S CB 1.888 65.081 63.200 -0.012 0.000 1.043 116 S HN 0.134 nan 8.310 nan 0.000 0.489 117 P HA 0.152 nan 4.420 nan 0.000 0.255 117 P C 0.782 178.018 177.300 -0.107 0.000 1.248 117 P CA 0.207 63.245 63.100 -0.103 0.000 0.807 117 P CB 0.337 31.998 31.700 -0.063 0.000 1.150 118 E N 0.718 120.873 120.200 -0.076 0.000 2.058 118 E HA -0.174 4.106 4.350 -0.116 0.000 0.194 118 E C 2.106 178.662 176.600 -0.075 0.000 0.997 118 E CA 1.338 57.702 56.400 -0.061 0.000 0.801 118 E CB -0.793 28.880 29.700 -0.046 0.000 0.746 118 E HN 0.083 nan 8.360 nan 0.000 0.450 119 M N -0.496 119.043 119.600 -0.102 0.000 2.132 119 M HA -0.099 4.312 4.480 -0.116 0.000 0.263 119 M C 1.931 178.154 176.300 -0.130 0.000 1.065 119 M CA 1.249 56.485 55.300 -0.106 0.000 1.122 119 M CB -0.036 32.493 32.600 -0.119 0.000 1.365 119 M HN 0.195 nan 8.290 nan 0.000 0.411 120 L N -0.317 120.748 121.223 -0.263 0.000 2.042 120 L HA -0.241 4.030 4.340 -0.116 0.000 0.210 120 L C 2.564 179.446 176.870 0.020 0.000 1.076 120 L CA 1.430 56.028 54.840 -0.403 0.000 0.749 120 L CB -0.635 40.848 42.059 -0.961 0.000 0.893 120 L HN 0.308 nan 8.230 nan 0.000 0.432 121 R N -0.361 120.128 120.500 -0.018 0.000 2.092 121 R HA -0.100 4.170 4.340 -0.116 0.000 0.231 121 R C 2.357 178.694 176.300 0.061 0.000 1.119 121 R CA 1.178 57.314 56.100 0.060 0.000 0.970 121 R CB -0.625 29.681 30.300 0.010 0.000 0.864 121 R HN 0.442 nan 8.270 nan 0.000 0.440 122 G N 0.603 109.417 108.800 0.024 0.000 2.408 122 G HA2 -0.231 3.660 3.960 -0.116 0.000 0.217 122 G HA3 -0.231 3.660 3.960 -0.116 0.000 0.217 122 G C 1.428 176.350 174.900 0.037 0.000 1.150 122 G CA 0.389 45.497 45.100 0.013 0.000 0.776 122 G HN 0.143 nan 8.290 nan 0.000 0.542 123 M N 0.641 120.296 119.600 0.093 0.000 2.200 123 M HA 0.081 4.491 4.480 -0.116 0.000 0.265 123 M C 3.032 179.385 176.300 0.089 0.000 1.066 123 M CA 1.160 56.537 55.300 0.129 0.000 1.127 123 M CB -0.117 32.643 32.600 0.267 0.000 1.379 123 M HN 0.307 nan 8.290 nan 0.000 0.420 124 A N 0.487 123.397 122.820 0.150 0.000 1.972 124 A HA -0.053 4.198 4.320 -0.116 0.000 0.219 124 A C 2.332 179.901 177.584 -0.025 0.000 1.169 124 A CA 1.746 53.774 52.037 -0.016 0.000 0.635 124 A CB -0.810 18.229 19.000 0.065 0.000 0.810 124 A HN 0.500 nan 8.150 nan 0.000 0.446 125 A N -0.003 122.823 122.820 0.009 0.000 1.940 125 A HA -0.057 4.193 4.320 -0.116 0.000 0.219 125 A C 2.159 179.729 177.584 -0.023 0.000 1.176 125 A CA 2.069 54.101 52.037 -0.008 0.000 0.631 125 A CB -1.081 17.915 19.000 -0.006 0.000 0.814 125 A HN 1.218 nan 8.150 nan 0.000 0.446 126 V N -3.894 116.003 119.914 -0.028 0.000 3.573 126 V HA 0.130 4.180 4.120 -0.116 0.000 0.270 126 V C 0.774 176.847 176.094 -0.034 0.000 1.221 126 V CA -0.187 62.092 62.300 -0.035 0.000 1.163 126 V CB -1.769 30.028 31.823 -0.043 0.000 0.847 126 V HN 0.446 nan 8.190 nan 0.000 0.468 127 C N 2.178 121.447 119.300 -0.051 0.000 2.365 127 C HA 0.682 5.073 4.460 -0.116 0.000 0.349 127 C C 0.865 175.825 174.990 -0.049 0.000 1.191 127 C CA -1.125 57.855 59.018 -0.063 0.000 2.114 127 C CB 1.111 28.777 27.740 -0.124 0.000 2.367 127 C HN 0.799 nan 8.230 nan 0.000 0.530 128 R N 1.879 122.358 120.500 -0.036 0.000 2.582 128 R HA 0.412 4.682 4.340 -0.116 0.000 0.271 128 R C -2.850 173.426 176.300 -0.040 0.000 1.078 128 R CA -0.832 55.251 56.100 -0.027 0.000 1.127 128 R CB -0.467 29.825 30.300 -0.014 0.000 1.038 128 R HN 0.353 nan 8.270 nan 0.000 0.500 129 P HA 0.026 nan 4.420 nan 0.000 0.265 129 P C 0.454 177.739 177.300 -0.025 0.000 1.193 129 P CA 1.200 64.283 63.100 -0.028 0.000 0.765 129 P CB 0.856 32.548 31.700 -0.013 0.000 0.823 130 G N 1.684 110.469 108.800 -0.027 0.000 2.194 130 G HA2 -0.169 3.722 3.960 -0.116 0.000 0.236 130 G HA3 -0.169 3.722 3.960 -0.116 0.000 0.236 130 G C 0.461 175.343 174.900 -0.030 0.000 0.987 130 G CA -0.052 45.035 45.100 -0.022 0.000 0.635 130 G HN 0.840 nan 8.290 nan 0.000 0.520 131 A N 0.393 123.188 122.820 -0.042 0.000 2.520 131 A HA 0.604 4.854 4.320 -0.116 0.000 0.235 131 A C 0.923 178.484 177.584 -0.037 0.000 1.065 131 A CA 1.305 53.315 52.037 -0.044 0.000 0.764 131 A CB 0.277 19.236 19.000 -0.069 0.000 1.002 131 A HN 1.131 nan 8.150 nan 0.000 0.502 132 S N 0.236 115.921 115.700 -0.026 0.000 2.610 132 S HA 0.701 5.101 4.470 -0.116 0.000 0.273 132 S C -0.441 174.183 174.600 0.040 0.000 1.274 132 S CA -0.150 58.024 58.200 -0.045 0.000 1.023 132 S CB 0.627 63.801 63.200 -0.042 0.000 0.962 132 S HN 0.829 nan 8.310 nan 0.000 0.523 133 F N 0.546 120.476 119.950 -0.033 0.000 2.599 133 F HA 0.854 5.311 4.527 -0.118 0.000 0.311 133 F C -1.480 174.381 175.800 0.102 0.000 1.076 133 F CA -1.548 56.462 58.000 0.017 0.000 0.937 133 F CB 1.003 39.922 39.000 -0.135 0.000 1.282 133 F HN 0.360 nan 8.300 nan 0.000 0.460 134 L N 3.677 125.142 121.223 0.403 0.000 2.404 134 L HA 0.773 5.043 4.340 -0.116 0.000 0.272 134 L C -1.861 175.216 176.870 0.344 0.000 0.980 134 L CA -0.693 54.288 54.840 0.234 0.000 0.836 134 L CB 1.855 43.879 42.059 -0.059 0.000 1.238 134 L HN 0.635 nan 8.230 nan 0.000 0.408 135 V N 4.861 125.007 119.914 0.386 0.000 2.357 135 V HA 0.800 4.850 4.120 -0.116 0.000 0.284 135 V C 0.293 176.463 176.094 0.126 0.000 1.018 135 V CA -0.249 62.212 62.300 0.268 0.000 0.841 135 V CB 1.335 33.350 31.823 0.319 0.000 0.991 135 V HN 0.943 nan 8.190 nan 0.000 0.437 136 A N 6.815 129.669 122.820 0.057 0.000 2.322 136 A HA 0.726 4.976 4.320 -0.116 0.000 0.327 136 A C -0.454 177.138 177.584 0.014 0.000 1.394 136 A CA -0.435 51.609 52.037 0.011 0.000 0.921 136 A CB 0.163 19.144 19.000 -0.032 0.000 1.153 136 A HN 0.822 nan 8.150 nan 0.000 0.523 137 L N 2.464 123.713 121.223 0.043 0.000 2.319 137 L HA 0.183 4.453 4.340 -0.116 0.000 0.280 137 L C 0.500 177.437 176.870 0.110 0.000 1.099 137 L CA -0.643 54.256 54.840 0.098 0.000 0.828 137 L CB 0.640 42.788 42.059 0.150 0.000 1.150 137 L HN 0.698 nan 8.230 nan 0.000 0.442 138 N N 3.740 122.488 118.700 0.081 0.000 2.402 138 N HA 0.105 4.775 4.740 -0.116 0.000 0.252 138 N C 0.663 176.349 175.510 0.293 0.000 1.118 138 N CA 0.033 53.142 53.050 0.098 0.000 0.945 138 N CB 0.945 39.359 38.487 -0.121 0.000 1.147 138 N HN 0.565 nan 8.380 nan 0.000 0.495 139 L N 2.937 124.350 121.223 0.317 0.000 2.456 139 L HA -0.072 4.199 4.340 -0.116 0.000 0.224 139 L C 1.586 178.659 176.870 0.338 0.000 1.148 139 L CA 0.549 55.617 54.840 0.380 0.000 0.825 139 L CB -0.361 41.799 42.059 0.169 0.000 0.937 139 L HN 0.613 nan 8.230 nan 0.000 0.450 140 H N -0.146 119.067 119.070 0.239 0.000 2.561 140 H HA 0.028 4.510 4.556 -0.122 0.000 0.278 140 H C 2.105 177.500 175.328 0.112 0.000 1.014 140 H CA 0.802 56.952 56.048 0.171 0.000 1.211 140 H CB 0.285 30.121 29.762 0.123 0.000 1.365 140 H HN 0.378 nan 8.280 nan 0.000 0.594 141 A N 0.335 123.240 122.820 0.142 0.000 2.216 141 A HA -0.129 4.121 4.320 -0.116 0.000 0.214 141 A C 1.421 178.782 177.584 -0.372 0.000 1.160 141 A CA 0.541 52.446 52.037 -0.220 0.000 0.725 141 A CB -0.453 18.209 19.000 -0.562 0.000 0.784 141 A HN 0.476 nan 8.150 nan 0.000 0.472 142 W N -0.773 120.564 121.300 0.061 0.000 2.653 142 W HA 0.307 4.899 4.660 -0.114 0.000 0.391 142 W C 0.008 176.544 176.519 0.028 0.000 0.962 142 W CA -0.455 56.921 57.345 0.052 0.000 1.900 142 W CB 0.293 29.788 29.460 0.059 0.000 1.176 142 W HN 0.218 nan 8.180 nan 0.000 0.582 143 R N 1.560 122.170 120.500 0.183 0.000 2.738 143 R HA 0.198 4.468 4.340 -0.116 0.000 0.280 143 R C -2.294 174.075 176.300 0.115 0.000 1.456 143 R CA -0.702 55.471 56.100 0.122 0.000 1.612 143 R CB 0.720 31.042 30.300 0.036 0.000 1.286 143 R HN -0.140 nan 8.270 nan 0.000 0.660 144 P HA 0.295 nan 4.420 nan 0.000 0.287 144 P C -0.333 176.996 177.300 0.048 0.000 1.296 144 P CA -0.592 62.555 63.100 0.079 0.000 0.811 144 P CB 0.984 32.717 31.700 0.055 0.000 1.211 145 S N -0.207 115.521 115.700 0.048 0.000 2.544 145 S HA 0.165 4.565 4.470 -0.116 0.000 0.290 145 S C 0.766 175.317 174.600 -0.082 0.000 1.276 145 S CA -0.617 57.554 58.200 -0.049 0.000 1.075 145 S CB -0.501 62.710 63.200 0.019 0.000 0.849 145 S HN 0.367 nan 8.310 nan 0.000 0.494 146 V N 2.868 122.683 119.914 -0.164 0.000 3.036 146 V HA 0.348 4.398 4.120 -0.116 0.000 0.308 146 V C -1.847 174.197 176.094 -0.084 0.000 1.070 146 V CA -1.808 60.428 62.300 -0.107 0.000 1.056 146 V CB 0.043 31.797 31.823 -0.115 0.000 1.084 146 V HN 0.494 nan 8.190 nan 0.000 0.471 147 P HA -0.168 nan 4.420 nan 0.000 0.216 147 P C 1.447 178.742 177.300 -0.009 0.000 1.150 147 P CA 1.764 64.857 63.100 -0.011 0.000 0.843 147 P CB 0.022 31.728 31.700 0.010 0.000 0.787 148 E N 0.157 120.349 120.200 -0.013 0.000 2.418 148 E HA -0.074 4.206 4.350 -0.116 0.000 0.197 148 E C 1.542 178.128 176.600 -0.023 0.000 1.026 148 E CA 1.185 57.584 56.400 -0.002 0.000 0.862 148 E CB -0.913 28.801 29.700 0.023 0.000 0.799 148 E HN 0.283 nan 8.360 nan 0.000 0.518 149 V N -2.662 117.197 119.914 -0.090 0.000 3.608 149 V HA 0.321 4.372 4.120 -0.116 0.000 0.269 149 V C 1.333 177.538 176.094 0.185 0.000 1.245 149 V CA 0.405 62.678 62.300 -0.044 0.000 1.138 149 V CB -0.530 31.034 31.823 -0.433 0.000 0.841 149 V HN 0.333 nan 8.190 nan 0.000 0.451 150 G N 1.765 110.617 108.800 0.087 0.000 2.651 150 G HA2 -0.379 3.511 3.960 -0.116 0.000 0.315 150 G HA3 -0.379 3.511 3.960 -0.116 0.000 0.315 150 G C 0.479 175.418 174.900 0.065 0.000 1.258 150 G CA 0.840 45.984 45.100 0.074 0.000 1.002 150 G HN 0.583 nan 8.290 nan 0.000 0.551 151 E N 0.813 121.009 120.200 -0.007 0.000 2.444 151 E HA 0.180 4.460 4.350 -0.116 0.000 0.191 151 E C 0.095 176.671 176.600 -0.039 0.000 1.041 151 E CA -0.134 56.247 56.400 -0.032 0.000 0.883 151 E CB 0.073 29.715 29.700 -0.096 0.000 1.024 151 E HN 0.582 nan 8.360 nan 0.000 0.470 152 H N 2.366 121.484 119.070 0.081 0.000 3.004 152 H HA 0.020 4.512 4.556 -0.106 0.000 0.316 152 H C -1.937 173.561 175.328 0.283 0.000 1.014 152 H CA -1.058 55.051 56.048 0.102 0.000 1.454 152 H CB 0.180 30.131 29.762 0.315 0.000 1.472 152 H HN 0.105 nan 8.280 nan 0.000 0.571 153 P HA -0.014 nan 4.420 nan 0.000 0.274 153 P C -0.183 177.046 177.300 -0.117 0.000 1.237 153 P CA -0.433 62.731 63.100 0.108 0.000 0.793 153 P CB 0.767 32.479 31.700 0.021 0.000 0.977 154 E N 2.555 122.497 120.200 -0.430 0.000 2.417 154 E HA 0.068 4.349 4.350 -0.116 0.000 0.261 154 E C -1.745 174.527 176.600 -0.545 0.000 1.000 154 E CA -1.558 54.210 56.400 -1.054 0.000 0.919 154 E CB 0.011 29.422 29.700 -0.482 0.000 0.955 154 E HN 0.276 nan 8.360 nan 0.000 0.455 155 P HA 0.066 nan 4.420 nan 0.000 0.278 155 P C -0.763 176.352 177.300 -0.308 0.000 1.238 155 P CA -0.311 62.573 63.100 -0.360 0.000 0.794 155 P CB 1.326 32.733 31.700 -0.490 0.000 0.955 156 T N -1.741 112.653 114.554 -0.268 0.000 2.926 156 T HA 0.455 4.735 4.350 -0.116 0.000 0.289 156 T C -2.196 172.259 174.700 -0.409 0.000 1.054 156 T CA -2.294 59.632 62.100 -0.290 0.000 1.015 156 T CB 1.178 69.975 68.868 -0.119 0.000 1.167 156 T HN -0.012 nan 8.240 nan 0.000 0.526 157 P HA -0.104 nan 4.420 nan 0.000 0.216 157 P C 0.864 177.987 177.300 -0.295 0.000 1.154 157 P CA 1.259 64.097 63.100 -0.436 0.000 0.865 157 P CB 0.019 31.457 31.700 -0.436 0.000 0.789 158 D N -1.206 119.062 120.400 -0.219 0.000 2.103 158 D HA -0.102 4.469 4.640 -0.116 0.000 0.199 158 D C 2.152 178.356 176.300 -0.159 0.000 0.978 158 D CA 1.760 55.669 54.000 -0.151 0.000 0.829 158 D CB -0.869 39.880 40.800 -0.086 0.000 0.981 158 D HN 0.216 nan 8.370 nan 0.000 0.464 159 S N 0.832 116.435 115.700 -0.160 0.000 2.402 159 S HA -0.043 4.357 4.470 -0.116 0.000 0.229 159 S C 2.160 176.482 174.600 -0.464 0.000 1.021 159 S CA 1.155 59.274 58.200 -0.136 0.000 0.974 159 S CB -0.230 62.991 63.200 0.035 0.000 0.800 159 S HN 0.210 nan 8.310 nan 0.000 0.484 160 A N 2.510 124.998 122.820 -0.553 0.000 1.877 160 A HA -0.095 4.156 4.320 -0.116 0.000 0.216 160 A C 1.946 179.226 177.584 -0.507 0.000 1.186 160 A CA 1.621 53.223 52.037 -0.725 0.000 0.620 160 A CB -0.964 17.683 19.000 -0.588 0.000 0.822 160 A HN 0.506 nan 8.150 nan 0.000 0.443 161 D N -0.166 120.034 120.400 -0.332 0.000 2.221 161 D HA -0.145 4.426 4.640 -0.116 0.000 0.204 161 D C 1.844 178.047 176.300 -0.162 0.000 0.982 161 D CA 1.486 55.357 54.000 -0.216 0.000 0.857 161 D CB -0.206 40.499 40.800 -0.157 0.000 0.934 161 D HN 0.706 nan 8.370 nan 0.000 0.475 162 E N -0.328 119.773 120.200 -0.164 0.000 2.030 162 E HA -0.038 4.242 4.350 -0.116 0.000 0.189 162 E C 2.130 178.758 176.600 0.046 0.000 0.974 162 E CA 0.607 56.987 56.400 -0.034 0.000 0.807 162 E CB -0.122 29.605 29.700 0.045 0.000 0.771 162 E HN 0.483 nan 8.360 nan 0.000 0.451 163 W N 0.078 121.355 121.300 -0.040 0.000 2.993 163 W HA 0.315 4.901 4.660 -0.123 0.000 0.290 163 W C 1.223 177.734 176.519 -0.014 0.000 1.203 163 W CA -0.085 57.252 57.345 -0.014 0.000 1.582 163 W CB -0.164 29.298 29.460 0.004 0.000 1.033 163 W HN -0.030 nan 8.180 nan 0.000 0.594 164 L N 1.590 122.544 121.223 -0.448 0.000 2.127 164 L HA 0.056 4.326 4.340 -0.116 0.000 0.203 164 L C 2.994 179.717 176.870 -0.244 0.000 1.080 164 L CA 1.386 55.968 54.840 -0.431 0.000 0.768 164 L CB -0.903 40.658 42.059 -0.829 0.000 0.924 164 L HN -0.065 nan 8.230 nan 0.000 0.444 165 A N 0.923 123.604 122.820 -0.230 0.000 1.892 165 A HA -0.161 4.090 4.320 -0.116 0.000 0.218 165 A C -0.161 177.453 177.584 0.049 0.000 1.188 165 A CA 1.887 53.869 52.037 -0.092 0.000 0.631 165 A CB -1.860 17.095 19.000 -0.075 0.000 0.822 165 A HN 0.266 nan 8.150 nan 0.000 0.447 166 P HA -0.137 nan 4.420 nan 0.000 0.215 166 P C 1.460 178.833 177.300 0.123 0.000 1.153 166 P CA 1.327 64.482 63.100 0.092 0.000 0.853 166 P CB -0.147 31.610 31.700 0.095 0.000 0.788 167 R N -1.906 118.688 120.500 0.156 0.000 2.081 167 R HA -0.145 4.125 4.340 -0.116 0.000 0.235 167 R C 2.399 178.799 176.300 0.167 0.000 1.131 167 R CA 1.289 57.489 56.100 0.168 0.000 0.960 167 R CB -0.912 29.525 30.300 0.228 0.000 0.856 167 R HN 0.232 nan 8.270 nan 0.000 0.436 168 Y N 0.671 120.940 120.300 -0.052 0.000 2.181 168 Y HA -0.135 4.340 4.550 -0.125 0.000 0.288 168 Y C 2.514 178.440 175.900 0.043 0.000 1.146 168 Y CA 0.849 58.901 58.100 -0.080 0.000 1.164 168 Y CB -0.743 37.703 38.460 -0.023 0.000 0.982 168 Y HN 0.095 nan 8.280 nan 0.000 0.515 169 A N 0.156 123.111 122.820 0.226 0.000 1.908 169 A HA -0.230 4.020 4.320 -0.116 0.000 0.218 169 A C 2.071 179.724 177.584 0.116 0.000 1.181 169 A CA 1.878 54.016 52.037 0.169 0.000 0.627 169 A CB -0.692 18.386 19.000 0.129 0.000 0.818 169 A HN 0.554 nan 8.150 nan 0.000 0.445 170 E N -0.361 119.891 120.200 0.086 0.000 2.209 170 E HA -0.103 4.177 4.350 -0.116 0.000 0.196 170 E C 1.767 178.390 176.600 0.038 0.000 0.993 170 E CA 1.003 57.435 56.400 0.054 0.000 0.819 170 E CB -0.224 29.502 29.700 0.042 0.000 0.745 170 E HN 0.626 nan 8.360 nan 0.000 0.477 171 A N -0.024 122.808 122.820 0.021 0.000 2.308 171 A HA 0.402 4.653 4.320 -0.116 0.000 0.217 171 A C 1.495 179.171 177.584 0.153 0.000 1.216 171 A CA 0.506 52.543 52.037 -0.001 0.000 0.864 171 A CB 0.121 19.000 19.000 -0.202 0.000 0.902 171 A HN 0.275 nan 8.150 nan 0.000 0.499 172 G N -2.216 106.695 108.800 0.186 0.000 2.132 172 G HA2 -0.223 3.667 3.960 -0.116 0.000 0.228 172 G HA3 -0.223 3.667 3.960 -0.116 0.000 0.228 172 G C -0.476 174.611 174.900 0.311 0.000 1.000 172 G CA 0.070 45.297 45.100 0.212 0.000 0.693 172 G HN 0.373 nan 8.290 nan 0.000 0.515 173 W N 0.244 121.533 121.300 -0.019 0.000 2.475 173 W HA 0.716 5.301 4.660 -0.125 0.000 0.317 173 W C 0.210 176.867 176.519 0.230 0.000 1.046 173 W CA -1.956 55.416 57.345 0.046 0.000 1.215 173 W CB 1.512 30.831 29.460 -0.236 0.000 1.335 173 W HN 0.081 nan 8.180 nan 0.000 0.471 174 K N 3.677 124.368 120.400 0.484 0.000 2.263 174 K HA 0.356 4.606 4.320 -0.116 0.000 0.282 174 K C -1.039 175.822 176.600 0.435 0.000 1.089 174 K CA -0.540 55.959 56.287 0.353 0.000 0.907 174 K CB 0.117 32.733 32.500 0.194 0.000 1.148 174 K HN 0.425 nan 8.250 nan 0.000 0.470 175 L N 4.747 126.198 121.223 0.381 0.000 2.342 175 L HA 0.347 4.618 4.340 -0.116 0.000 0.285 175 L C 0.590 177.499 176.870 0.066 0.000 1.095 175 L CA 0.569 55.580 54.840 0.285 0.000 0.843 175 L CB 0.398 42.505 42.059 0.080 0.000 1.201 175 L HN 0.806 nan 8.230 nan 0.000 0.445 176 A N 3.599 126.410 122.820 -0.014 0.000 2.014 176 A HA 0.187 4.437 4.320 -0.116 0.000 0.210 176 A C 0.333 177.862 177.584 -0.091 0.000 1.188 176 A CA 0.505 52.505 52.037 -0.060 0.000 0.731 176 A CB -0.112 18.833 19.000 -0.091 0.000 0.858 176 A HN 0.691 nan 8.150 nan 0.000 0.464 177 D N -2.668 117.661 120.400 -0.119 0.000 2.859 177 D HA 0.468 5.038 4.640 -0.116 0.000 0.223 177 D C -1.605 174.602 176.300 -0.155 0.000 1.218 177 D CA -0.254 53.667 54.000 -0.132 0.000 0.850 177 D CB 1.967 42.689 40.800 -0.130 0.000 1.656 177 D HN 0.096 nan 8.370 nan 0.000 0.484 178 C N 4.534 123.724 119.300 -0.185 0.000 2.522 178 C HA 0.816 5.206 4.460 -0.116 0.000 0.344 178 C C -1.390 173.428 174.990 -0.287 0.000 1.104 178 C CA -0.375 58.500 59.018 -0.239 0.000 1.317 178 C CB -0.502 27.066 27.740 -0.287 0.000 1.896 178 C HN 0.749 nan 8.230 nan 0.000 0.443 179 R N 3.775 124.098 120.500 -0.294 0.000 2.707 179 R HA 0.593 4.863 4.340 -0.116 0.000 0.272 179 R C -1.778 174.300 176.300 -0.371 0.000 1.011 179 R CA -0.673 55.222 56.100 -0.342 0.000 0.893 179 R CB 0.816 30.987 30.300 -0.215 0.000 1.233 179 R HN 0.474 nan 8.270 nan 0.000 0.464 180 Y N 1.421 121.471 120.300 -0.415 0.000 2.411 180 Y HA 0.236 4.713 4.550 -0.121 0.000 0.333 180 Y C 0.455 176.055 175.900 -0.500 0.000 1.186 180 Y CA -0.272 57.450 58.100 -0.631 0.000 1.381 180 Y CB 0.706 38.293 38.460 -1.456 0.000 1.273 180 Y HN 0.281 nan 8.280 nan 0.000 0.546 181 L N 3.896 125.063 121.223 -0.093 0.000 2.295 181 L HA 0.310 4.580 4.340 -0.116 0.000 0.285 181 L C 0.199 177.207 176.870 0.229 0.000 1.035 181 L CA -0.987 53.872 54.840 0.032 0.000 0.806 181 L CB 1.044 43.137 42.059 0.056 0.000 1.214 181 L HN 0.546 nan 8.230 nan 0.000 0.426 182 E N 3.392 123.765 120.200 0.287 0.000 2.418 182 E HA 0.021 4.301 4.350 -0.116 0.000 0.261 182 E C -1.663 175.072 176.600 0.224 0.000 1.070 182 E CA -1.448 55.165 56.400 0.354 0.000 0.931 182 E CB 0.619 30.462 29.700 0.238 0.000 0.954 182 E HN 0.354 nan 8.360 nan 0.000 0.439 183 P HA -0.163 nan 4.420 nan 0.000 0.216 183 P C 0.716 178.092 177.300 0.126 0.000 1.150 183 P CA 1.345 64.529 63.100 0.140 0.000 0.843 183 P CB 0.322 32.079 31.700 0.095 0.000 0.787 184 E N -0.450 119.816 120.200 0.111 0.000 2.150 184 E HA -0.160 4.120 4.350 -0.116 0.000 0.193 184 E C 1.876 178.534 176.600 0.096 0.000 0.985 184 E CA 1.039 57.498 56.400 0.098 0.000 0.814 184 E CB -0.610 29.139 29.700 0.082 0.000 0.752 184 E HN 0.433 nan 8.360 nan 0.000 0.466 185 E N -0.095 120.166 120.200 0.102 0.000 2.072 185 E HA -0.100 4.180 4.350 -0.116 0.000 0.190 185 E C 2.037 178.689 176.600 0.086 0.000 0.982 185 E CA 0.929 57.381 56.400 0.086 0.000 0.803 185 E CB 0.072 29.820 29.700 0.080 0.000 0.755 185 E HN 0.061 nan 8.360 nan 0.000 0.453 186 V N 1.602 121.577 119.914 0.102 0.000 2.332 186 V HA -0.295 3.756 4.120 -0.116 0.000 0.248 186 V C 2.357 178.518 176.094 0.113 0.000 1.055 186 V CA 1.908 64.269 62.300 0.103 0.000 1.038 186 V CB -0.736 31.164 31.823 0.128 0.000 0.651 186 V HN 0.318 nan 8.190 nan 0.000 0.450 187 A N 0.542 123.433 122.820 0.117 0.000 1.972 187 A HA -0.078 4.173 4.320 -0.116 0.000 0.219 187 A C 2.382 180.034 177.584 0.113 0.000 1.169 187 A CA 1.773 53.880 52.037 0.117 0.000 0.635 187 A CB -1.083 17.981 19.000 0.107 0.000 0.810 187 A HN 0.549 nan 8.150 nan 0.000 0.446 188 G N -0.343 108.519 108.800 0.104 0.000 2.471 188 G HA2 -0.084 3.806 3.960 -0.116 0.000 0.219 188 G HA3 -0.084 3.806 3.960 -0.116 0.000 0.219 188 G C 1.394 176.376 174.900 0.137 0.000 1.125 188 G CA 0.833 45.996 45.100 0.106 0.000 0.775 188 G HN 0.462 nan 8.290 nan 0.000 0.548 189 L N -0.350 120.955 121.223 0.135 0.000 2.362 189 L HA 0.039 4.309 4.340 -0.116 0.000 0.219 189 L C 0.845 177.891 176.870 0.292 0.000 1.134 189 L CA 0.403 55.350 54.840 0.178 0.000 0.807 189 L CB -0.231 41.844 42.059 0.028 0.000 0.927 189 L HN 0.168 nan 8.230 nan 0.000 0.447 190 E N 0.913 121.242 120.200 0.214 0.000 2.340 190 E HA -0.184 4.097 4.350 -0.116 0.000 0.240 190 E C 0.360 177.107 176.600 0.244 0.000 1.154 190 E CA 1.023 57.552 56.400 0.215 0.000 0.717 190 E CB -1.858 27.976 29.700 0.223 0.000 1.250 190 E HN 0.572 nan 8.360 nan 0.000 0.386 191 T N -3.287 111.404 114.554 0.228 0.000 2.944 191 T HA 0.443 4.724 4.350 -0.116 0.000 0.284 191 T C 1.463 176.295 174.700 0.221 0.000 1.010 191 T CA -0.007 62.255 62.100 0.270 0.000 1.025 191 T CB 1.797 70.871 68.868 0.343 0.000 1.079 191 T HN 0.080 nan 8.240 nan 0.000 0.516 192 S N -0.087 115.712 115.700 0.166 0.000 2.500 192 S HA -0.083 4.317 4.470 -0.116 0.000 0.239 192 S C 1.262 175.832 174.600 -0.049 0.000 0.989 192 S CA 0.219 58.417 58.200 -0.002 0.000 0.951 192 S CB -0.873 62.252 63.200 -0.125 0.000 0.759 192 S HN 0.855 nan 8.310 nan 0.000 0.523 193 W N 2.242 123.583 121.300 0.070 0.000 2.595 193 W HA 0.135 4.732 4.660 -0.106 0.000 0.257 193 W C 2.506 179.057 176.519 0.053 0.000 1.267 193 W CA 0.814 58.195 57.345 0.060 0.000 1.300 193 W CB -0.926 28.581 29.460 0.077 0.000 1.120 193 W HN 0.230 nan 8.180 nan 0.000 0.618 194 T N 0.003 114.701 114.554 0.241 0.000 2.699 194 T HA -0.280 4.001 4.350 -0.116 0.000 0.268 194 T C 1.851 176.632 174.700 0.135 0.000 1.036 194 T CA 1.653 63.858 62.100 0.175 0.000 1.147 194 T CB -0.242 68.706 68.868 0.133 0.000 0.862 194 T HN 0.168 nan 8.240 nan 0.000 0.446 195 R N 0.642 121.185 120.500 0.072 0.000 2.066 195 R HA -0.012 4.259 4.340 -0.116 0.000 0.232 195 R C 2.691 179.024 176.300 0.054 0.000 1.131 195 R CA 1.356 57.476 56.100 0.032 0.000 0.955 195 R CB -0.155 30.128 30.300 -0.029 0.000 0.851 195 R HN 0.267 nan 8.270 nan 0.000 0.432 196 R N 0.452 120.964 120.500 0.021 0.000 2.096 196 R HA -0.090 4.180 4.340 -0.116 0.000 0.235 196 R C 1.940 178.268 176.300 0.047 0.000 1.127 196 R CA 1.378 57.482 56.100 0.007 0.000 0.968 196 R CB -0.168 30.110 30.300 -0.036 0.000 0.861 196 R HN 0.267 nan 8.270 nan 0.000 0.440 197 L N -0.575 120.710 121.223 0.104 0.000 2.554 197 L HA -0.005 4.266 4.340 -0.116 0.000 0.226 197 L C 1.994 178.919 176.870 0.091 0.000 1.137 197 L CA 0.334 55.217 54.840 0.071 0.000 0.863 197 L CB -0.342 41.793 42.059 0.128 0.000 0.985 197 L HN 0.308 nan 8.230 nan 0.000 0.451 198 H N 0.684 119.771 119.070 0.028 0.000 2.422 198 H HA -0.168 4.317 4.556 -0.118 0.000 0.298 198 H C 2.316 177.654 175.328 0.016 0.000 1.098 198 H CA 1.671 57.734 56.048 0.026 0.000 1.315 198 H CB 0.236 30.009 29.762 0.019 0.000 1.382 198 H HN 0.336 nan 8.280 nan 0.000 0.523 199 S N -1.200 114.483 115.700 -0.027 0.000 2.562 199 S HA 0.038 4.438 4.470 -0.116 0.000 0.221 199 S C 1.133 175.698 174.600 -0.058 0.000 0.975 199 S CA 0.093 58.249 58.200 -0.073 0.000 0.918 199 S CB -0.226 62.970 63.200 -0.006 0.000 0.772 199 S HN 0.335 nan 8.310 nan 0.000 0.531 200 S N 1.394 117.075 115.700 -0.033 0.000 2.558 200 S HA 0.190 4.590 4.470 -0.116 0.000 0.288 200 S C 0.993 175.592 174.600 -0.001 0.000 1.318 200 S CA -0.474 57.742 58.200 0.026 0.000 1.056 200 S CB 0.294 63.552 63.200 0.098 0.000 0.853 200 S HN 0.421 nan 8.310 nan 0.000 0.505 201 R N 1.899 122.411 120.500 0.020 0.000 2.397 201 R HA 0.194 4.465 4.340 -0.116 0.000 0.241 201 R C -0.565 175.720 176.300 -0.026 0.000 0.914 201 R CA -0.195 55.895 56.100 -0.017 0.000 1.071 201 R CB -0.158 30.132 30.300 -0.016 0.000 1.116 201 R HN 0.608 nan 8.270 nan 0.000 0.524 202 D N 0.870 121.275 120.400 0.008 0.000 2.362 202 D HA -0.001 4.569 4.640 -0.116 0.000 0.242 202 D C 1.321 177.547 176.300 -0.124 0.000 1.132 202 D CA -0.036 53.941 54.000 -0.039 0.000 0.907 202 D CB 1.231 42.024 40.800 -0.012 0.000 1.195 202 D HN -0.217 nan 8.370 nan 0.000 0.429 203 R N 0.818 121.184 120.500 -0.224 0.000 2.073 203 R HA -0.049 4.222 4.340 -0.116 0.000 0.234 203 R C -0.192 175.691 176.300 -0.696 0.000 1.134 203 R CA 1.514 57.329 56.100 -0.474 0.000 0.952 203 R CB -0.091 29.886 30.300 -0.539 0.000 0.850 203 R HN 0.359 nan 8.270 nan 0.000 0.433 204 F N -0.899 118.938 119.950 -0.189 0.000 2.576 204 F HA 0.315 4.771 4.527 -0.118 0.000 0.313 204 F C 0.414 176.175 175.800 -0.064 0.000 1.078 204 F CA -1.073 56.832 58.000 -0.158 0.000 0.921 204 F CB 2.254 41.028 39.000 -0.377 0.000 1.232 204 F HN -0.114 nan 8.300 nan 0.000 0.459 205 D N 0.715 121.278 120.400 0.271 0.000 2.454 205 D HA 0.204 4.774 4.640 -0.116 0.000 0.214 205 D C -0.330 176.124 176.300 0.256 0.000 1.088 205 D CA 0.819 54.990 54.000 0.285 0.000 0.855 205 D CB 1.410 42.423 40.800 0.355 0.000 1.025 205 D HN 0.071 nan 8.370 nan 0.000 0.502 206 V N 1.614 121.669 119.914 0.235 0.000 2.760 206 V HA 0.344 4.394 4.120 -0.116 0.000 0.309 206 V C -1.074 175.116 176.094 0.160 0.000 1.077 206 V CA -0.942 61.461 62.300 0.170 0.000 0.910 206 V CB 3.012 34.907 31.823 0.121 0.000 1.008 206 V HN -0.099 nan 8.190 nan 0.000 0.424 207 L N 4.150 125.424 121.223 0.085 0.000 2.305 207 L HA 0.894 5.164 4.340 -0.116 0.000 0.284 207 L C 0.201 177.030 176.870 -0.069 0.000 1.013 207 L CA -0.228 54.587 54.840 -0.041 0.000 0.819 207 L CB 1.295 43.275 42.059 -0.132 0.000 1.227 207 L HN 0.794 nan 8.230 nan 0.000 0.417 208 A N 6.580 129.339 122.820 -0.102 0.000 2.276 208 A HA 0.668 4.919 4.320 -0.116 0.000 0.300 208 A C -0.867 176.663 177.584 -0.090 0.000 1.235 208 A CA -0.447 51.546 52.037 -0.073 0.000 0.867 208 A CB 0.047 19.003 19.000 -0.073 0.000 1.137 208 A HN 0.722 nan 8.150 nan 0.000 0.527 209 L N 3.397 124.612 121.223 -0.013 0.000 2.287 209 L HA 0.565 4.836 4.340 -0.116 0.000 0.287 209 L C 0.387 177.320 176.870 0.106 0.000 1.022 209 L CA -0.386 54.473 54.840 0.030 0.000 0.814 209 L CB 1.668 43.780 42.059 0.089 0.000 1.217 209 L HN 0.860 nan 8.230 nan 0.000 0.420 210 T N -0.485 114.009 114.554 -0.099 0.000 2.916 210 T HA 0.963 5.244 4.350 -0.116 0.000 0.292 210 T C -0.064 174.192 174.700 -0.741 0.000 1.055 210 T CA -0.350 61.498 62.100 -0.420 0.000 1.009 210 T CB 2.703 71.404 68.868 -0.278 0.000 1.118 210 T HN 0.828 nan 8.240 nan 0.000 0.497 211 G N 0.497 108.508 108.800 -1.315 0.000 2.392 211 G HA2 0.561 4.451 3.960 -0.116 0.000 0.260 211 G HA3 0.561 4.451 3.960 -0.116 0.000 0.260 211 G C -0.858 173.616 174.900 -0.710 0.000 1.226 211 G CA -0.115 44.465 45.100 -0.866 0.000 0.913 211 G HN 1.493 nan 8.290 nan 0.000 0.483 212 T N -1.598 112.880 114.554 -0.125 0.000 2.906 212 T HA 0.669 4.949 4.350 -0.116 0.000 0.295 212 T C -0.530 174.276 174.700 0.176 0.000 1.061 212 T CA -0.769 61.348 62.100 0.029 0.000 1.000 212 T CB 1.864 70.724 68.868 -0.013 0.000 1.103 212 T HN 0.606 nan 8.240 nan 0.000 0.486 213 I N 2.452 123.029 120.570 0.011 0.000 2.396 213 I HA 0.416 4.516 4.170 -0.116 0.000 0.289 213 I C 0.508 176.602 176.117 -0.038 0.000 1.056 213 I CA 0.009 61.226 61.300 -0.139 0.000 1.365 213 I CB 0.777 38.611 38.000 -0.276 0.000 1.407 213 I HN 0.875 nan 8.210 nan 0.000 0.509 214 S N 8.008 123.713 115.700 0.008 0.000 2.356 214 S HA 0.465 4.865 4.470 -0.116 0.000 0.171 214 S C -2.207 172.421 174.600 0.048 0.000 1.399 214 S CA -0.944 57.278 58.200 0.035 0.000 1.225 214 S CB 0.426 63.665 63.200 0.064 0.000 1.271 214 S HN 0.342 nan 8.310 nan 0.000 0.427 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.122 63.100 0.037 0.000 0.800 215 P CB 0.000 31.711 31.700 0.018 0.000 0.726