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 1yjb_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASF DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALDNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPAK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIXSTLP GNKYGAYSGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTYLGDS FYYGKGLINV QAAAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.551 177.584 -0.056 0.000 1.274 1 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 2 Q N 1.164 120.934 119.800 -0.049 0.000 2.245 2 Q HA 0.743 5.085 4.340 0.003 0.000 0.256 2 Q C -0.802 175.162 176.000 -0.060 0.000 0.942 2 Q CA -0.361 55.402 55.803 -0.066 0.000 0.896 2 Q CB 1.388 30.101 28.738 -0.042 0.000 1.272 2 Q HN 0.719 nan 8.270 nan 0.000 0.442 3 S N 2.005 117.653 115.700 -0.087 0.000 2.501 3 S HA 0.456 4.928 4.470 0.003 0.000 0.301 3 S C -0.959 173.617 174.600 -0.040 0.000 1.096 3 S CA -0.690 57.474 58.200 -0.059 0.000 1.063 3 S CB 1.722 64.876 63.200 -0.077 0.000 1.042 3 S HN 0.513 nan 8.310 nan 0.000 0.494 4 V N 4.835 124.745 119.914 -0.007 0.000 2.348 4 V HA 0.295 4.417 4.120 0.003 0.000 0.270 4 V C -2.140 173.968 176.094 0.023 0.000 1.037 4 V CA -1.741 60.565 62.300 0.011 0.000 0.872 4 V CB 0.485 32.325 31.823 0.027 0.000 1.002 4 V HN 0.672 nan 8.190 nan 0.000 0.464 5 P HA 0.062 nan 4.420 nan 0.000 0.269 5 P C 0.540 177.850 177.300 0.017 0.000 1.209 5 P CA -0.170 62.935 63.100 0.010 0.000 0.776 5 P CB 0.303 31.977 31.700 -0.043 0.000 0.876 6 Y N 1.189 121.524 120.300 0.059 0.000 2.207 6 Y HA -0.158 4.393 4.550 0.003 0.000 0.287 6 Y C 2.133 178.069 175.900 0.061 0.000 1.156 6 Y CA 1.742 59.871 58.100 0.049 0.000 1.182 6 Y CB -1.657 36.826 38.460 0.039 0.000 0.979 6 Y HN 0.378 nan 8.280 nan 0.000 0.521 7 G N 0.891 109.228 108.800 -0.771 0.000 2.442 7 G HA2 -0.222 3.740 3.960 0.003 0.000 0.219 7 G HA3 -0.222 3.740 3.960 0.003 0.000 0.219 7 G C 1.602 176.477 174.900 -0.041 0.000 1.141 7 G CA 1.593 46.396 45.100 -0.495 0.000 0.763 7 G HN 0.425 nan 8.290 nan 0.000 0.554 8 V N 0.909 120.846 119.914 0.038 0.000 2.358 8 V HA -0.156 3.965 4.120 0.003 0.000 0.246 8 V C 3.069 179.179 176.094 0.026 0.000 1.047 8 V CA 2.193 64.534 62.300 0.068 0.000 1.035 8 V CB -0.487 31.359 31.823 0.038 0.000 0.658 8 V HN 0.356 nan 8.190 nan 0.000 0.452 9 S N -0.853 114.862 115.700 0.025 0.000 2.383 9 S HA -0.249 4.222 4.470 0.003 0.000 0.227 9 S C 1.990 176.615 174.600 0.041 0.000 1.026 9 S CA 1.482 59.698 58.200 0.027 0.000 0.981 9 S CB -0.309 62.922 63.200 0.051 0.000 0.818 9 S HN 0.658 nan 8.310 nan 0.000 0.472 10 Q N 0.877 120.716 119.800 0.065 0.000 2.170 10 Q HA -0.100 4.241 4.340 0.003 0.000 0.203 10 Q C 1.795 177.818 176.000 0.039 0.000 0.976 10 Q CA 1.312 57.158 55.803 0.073 0.000 0.858 10 Q CB -0.208 28.606 28.738 0.127 0.000 0.907 10 Q HN 0.800 nan 8.270 nan 0.000 0.433 11 I N -3.371 117.216 120.570 0.028 0.000 3.883 11 I HA 0.196 4.367 4.170 0.003 0.000 0.326 11 I C -0.397 175.735 176.117 0.025 0.000 1.283 11 I CA -0.109 61.210 61.300 0.032 0.000 1.161 11 I CB 0.187 38.219 38.000 0.053 0.000 1.012 11 I HN -0.019 nan 8.210 nan 0.000 0.421 12 K N 0.757 121.162 120.400 0.009 0.000 3.167 12 K HA -0.212 4.109 4.320 0.003 0.000 0.272 12 K C 1.140 177.708 176.600 -0.054 0.000 1.137 12 K CA 0.401 56.680 56.287 -0.014 0.000 0.800 12 K CB -1.836 30.667 32.500 0.004 0.000 1.253 12 K HN 0.628 nan 8.250 nan 0.000 0.497 13 A N 0.373 123.135 122.820 -0.096 0.000 1.873 13 A HA -0.032 4.289 4.320 0.003 0.000 0.215 13 A C -0.609 176.663 177.584 -0.520 0.000 1.186 13 A CA 1.237 53.144 52.037 -0.217 0.000 0.616 13 A CB -0.699 18.202 19.000 -0.165 0.000 0.823 13 A HN 0.260 nan 8.150 nan 0.000 0.442 14 P HA -0.217 nan 4.420 nan 0.000 0.217 14 P C 1.653 178.838 177.300 -0.191 0.000 1.148 14 P CA 1.976 64.826 63.100 -0.417 0.000 0.834 14 P CB -0.087 31.522 31.700 -0.152 0.000 0.783 15 A N -0.659 122.091 122.820 -0.117 0.000 1.877 15 A HA -0.180 4.142 4.320 0.003 0.000 0.216 15 A C 2.179 179.775 177.584 0.020 0.000 1.186 15 A CA 1.499 53.520 52.037 -0.027 0.000 0.620 15 A CB -1.558 17.437 19.000 -0.009 0.000 0.822 15 A HN 0.127 nan 8.150 nan 0.000 0.443 16 L N -1.495 119.740 121.223 0.021 0.000 2.093 16 L HA -0.184 4.158 4.340 0.003 0.000 0.208 16 L C 2.520 179.527 176.870 0.229 0.000 1.085 16 L CA 1.573 56.508 54.840 0.158 0.000 0.755 16 L CB -1.105 41.051 42.059 0.162 0.000 0.904 16 L HN 0.564 nan 8.230 nan 0.000 0.435 17 H N -0.280 118.828 119.070 0.064 0.000 2.352 17 H HA -0.163 4.394 4.556 0.003 0.000 0.299 17 H C 2.590 177.917 175.328 -0.002 0.000 1.097 17 H CA 1.376 57.440 56.048 0.026 0.000 1.311 17 H CB 0.055 29.826 29.762 0.016 0.000 1.377 17 H HN 0.410 nan 8.280 nan 0.000 0.504 18 S N 0.839 116.616 115.700 0.130 0.000 2.447 18 S HA -0.164 4.307 4.470 0.003 0.000 0.233 18 S C 1.774 176.383 174.600 0.016 0.000 1.006 18 S CA 1.015 59.248 58.200 0.055 0.000 0.957 18 S CB -0.068 63.155 63.200 0.038 0.000 0.773 18 S HN 0.486 nan 8.310 nan 0.000 0.507 19 Q N 0.349 120.165 119.800 0.026 0.000 2.425 19 Q HA 0.319 4.661 4.340 0.003 0.000 0.204 19 Q C 1.279 177.129 176.000 -0.250 0.000 0.933 19 Q CA 0.333 56.112 55.803 -0.040 0.000 0.939 19 Q CB 0.188 28.986 28.738 0.102 0.000 1.044 19 Q HN 0.795 nan 8.270 nan 0.000 0.513 20 G N 0.172 108.852 108.800 -0.200 0.000 2.148 20 G HA2 -0.236 3.726 3.960 0.003 0.000 0.203 20 G HA3 -0.236 3.726 3.960 0.003 0.000 0.203 20 G C -0.660 174.012 174.900 -0.380 0.000 0.993 20 G CA -0.554 44.367 45.100 -0.298 0.000 0.661 20 G HN 0.244 nan 8.290 nan 0.000 0.518 21 Y N 1.660 121.969 120.300 0.015 0.000 2.504 21 Y HA 0.526 5.077 4.550 0.002 0.000 0.339 21 Y C 1.381 177.318 175.900 0.061 0.000 0.974 21 Y CA -0.105 58.000 58.100 0.009 0.000 1.232 21 Y CB 1.450 39.904 38.460 -0.009 0.000 1.108 21 Y HN 0.241 nan 8.280 nan 0.000 0.509 22 T N -2.127 112.494 114.554 0.113 0.000 3.170 22 T HA 0.380 4.731 4.350 0.003 0.000 0.288 22 T C 1.225 175.934 174.700 0.017 0.000 0.992 22 T CA 0.028 62.132 62.100 0.006 0.000 0.909 22 T CB 0.143 68.919 68.868 -0.153 0.000 1.133 22 T HN 0.848 nan 8.240 nan 0.000 0.530 23 G N 1.637 110.480 108.800 0.071 0.000 2.137 23 G HA2 -0.254 3.707 3.960 0.003 0.000 0.237 23 G HA3 -0.254 3.707 3.960 0.003 0.000 0.237 23 G C 0.063 174.989 174.900 0.042 0.000 1.002 23 G CA -0.134 45.002 45.100 0.059 0.000 0.702 23 G HN 0.738 nan 8.290 nan 0.000 0.515 24 S N -0.054 115.665 115.700 0.031 0.000 2.560 24 S HA 0.353 4.825 4.470 0.003 0.000 0.284 24 S C 1.170 175.792 174.600 0.036 0.000 1.327 24 S CA 0.631 58.843 58.200 0.021 0.000 1.055 24 S CB 0.432 63.635 63.200 0.005 0.000 0.868 24 S HN 0.835 nan 8.310 nan 0.000 0.506 25 N N -1.400 117.324 118.700 0.041 0.000 2.863 25 N HA -0.155 4.587 4.740 0.003 0.000 0.245 25 N C -0.811 174.740 175.510 0.068 0.000 1.001 25 N CA 0.702 53.784 53.050 0.053 0.000 0.901 25 N CB -1.202 37.309 38.487 0.040 0.000 1.124 25 N HN 0.346 nan 8.380 nan 0.000 0.582 26 V N 1.263 121.222 119.914 0.074 0.000 2.383 26 V HA 0.183 4.304 4.120 0.003 0.000 0.275 26 V C 0.503 176.669 176.094 0.119 0.000 1.036 26 V CA -0.383 61.967 62.300 0.083 0.000 0.889 26 V CB 1.523 33.391 31.823 0.076 0.000 0.985 26 V HN 0.051 nan 8.190 nan 0.000 0.459 27 K N 4.136 124.612 120.400 0.127 0.000 2.276 27 K HA 0.548 4.870 4.320 0.003 0.000 0.285 27 K C -0.905 175.793 176.600 0.164 0.000 1.062 27 K CA -0.317 56.084 56.287 0.190 0.000 0.918 27 K CB 1.444 33.989 32.500 0.075 0.000 1.055 27 K HN 0.451 nan 8.250 nan 0.000 0.477 28 V N 2.304 122.367 119.914 0.247 0.000 2.487 28 V HA 0.435 4.556 4.120 0.003 0.000 0.298 28 V C -0.359 175.902 176.094 0.279 0.000 1.028 28 V CA -1.030 61.392 62.300 0.202 0.000 0.860 28 V CB 1.595 33.510 31.823 0.154 0.000 0.991 28 V HN 0.854 nan 8.190 nan 0.000 0.427 29 A N 4.511 127.469 122.820 0.229 0.000 2.260 29 A HA 0.714 5.035 4.320 0.003 0.000 0.314 29 A C -0.432 177.276 177.584 0.206 0.000 1.257 29 A CA -0.432 51.769 52.037 0.274 0.000 0.871 29 A CB 0.988 20.151 19.000 0.272 0.000 1.166 29 A HN 0.694 nan 8.150 nan 0.000 0.522 30 V N 5.579 125.611 119.914 0.196 0.000 2.284 30 V HA 0.130 4.252 4.120 0.003 0.000 0.260 30 V C 0.138 176.316 176.094 0.141 0.000 1.084 30 V CA -0.021 62.368 62.300 0.148 0.000 0.894 30 V CB 0.002 31.899 31.823 0.123 0.000 1.119 30 V HN 0.732 nan 8.190 nan 0.000 0.484 31 I N 5.077 125.733 120.570 0.142 0.000 2.389 31 I HA 0.270 4.442 4.170 0.003 0.000 0.295 31 I C 0.395 176.595 176.117 0.139 0.000 1.117 31 I CA 0.785 62.165 61.300 0.133 0.000 1.317 31 I CB -0.020 38.060 38.000 0.134 0.000 1.431 31 I HN 0.637 nan 8.210 nan 0.000 0.521 32 D N 2.755 123.232 120.400 0.130 0.000 3.650 32 D HA 0.058 4.700 4.640 0.003 0.000 0.341 32 D C 0.419 176.789 176.300 0.118 0.000 1.479 32 D CA -0.147 53.945 54.000 0.153 0.000 0.963 32 D CB 1.142 42.061 40.800 0.198 0.000 1.449 32 D HN 0.306 nan 8.370 nan 0.000 0.601 33 S N 0.038 115.817 115.700 0.132 0.000 2.754 33 S HA 0.478 4.949 4.470 0.003 0.000 0.223 33 S C 0.913 175.543 174.600 0.050 0.000 0.951 33 S CA 0.937 59.187 58.200 0.084 0.000 0.954 33 S CB -0.284 62.971 63.200 0.092 0.000 0.780 33 S HN 0.948 nan 8.310 nan 0.000 0.509 34 G N 0.498 109.324 108.800 0.043 0.000 2.661 34 G HA2 0.001 3.962 3.960 0.003 0.000 0.685 34 G HA3 0.001 3.962 3.960 0.003 0.000 0.685 34 G C -1.090 173.843 174.900 0.055 0.000 1.298 34 G CA -0.590 44.514 45.100 0.006 0.000 0.855 34 G HN 0.574 nan 8.290 nan 0.000 0.560 35 I N 0.023 120.637 120.570 0.072 0.000 2.569 35 I HA 0.282 4.454 4.170 0.003 0.000 0.290 35 I C -0.905 175.287 176.117 0.125 0.000 1.088 35 I CA -0.810 60.550 61.300 0.100 0.000 1.047 35 I CB 2.178 40.244 38.000 0.109 0.000 1.237 35 I HN 0.524 nan 8.210 nan 0.000 0.421 36 D N 3.872 124.331 120.400 0.098 0.000 2.398 36 D HA 0.025 4.667 4.640 0.003 0.000 0.250 36 D C 1.355 177.714 176.300 0.097 0.000 1.287 36 D CA 0.179 54.239 54.000 0.099 0.000 0.992 36 D CB 0.801 41.655 40.800 0.090 0.000 1.071 36 D HN 0.582 nan 8.370 nan 0.000 0.514 37 S N 1.357 117.117 115.700 0.099 0.000 2.500 37 S HA -0.182 4.289 4.470 0.003 0.000 0.239 37 S C 1.733 176.329 174.600 -0.008 0.000 0.989 37 S CA 0.817 59.024 58.200 0.011 0.000 0.951 37 S CB -0.302 62.825 63.200 -0.123 0.000 0.759 37 S HN 0.360 nan 8.310 nan 0.000 0.523 38 S N 0.164 115.873 115.700 0.016 0.000 2.603 38 S HA 0.037 4.509 4.470 0.003 0.000 0.220 38 S C 0.657 175.255 174.600 -0.005 0.000 0.967 38 S CA -0.444 57.750 58.200 -0.011 0.000 0.920 38 S CB -0.794 62.393 63.200 -0.022 0.000 0.773 38 S HN 0.656 nan 8.310 nan 0.000 0.529 39 H N 3.340 122.381 119.070 -0.048 0.000 2.929 39 H HA 0.193 4.750 4.556 0.002 0.000 0.317 39 H C -1.855 173.446 175.328 -0.046 0.000 1.031 39 H CA -1.268 54.742 56.048 -0.062 0.000 1.466 39 H CB 1.246 30.959 29.762 -0.081 0.000 1.482 39 H HN 0.078 nan 8.280 nan 0.000 0.561 40 P HA -0.124 nan 4.420 nan 0.000 0.218 40 P C 0.658 178.071 177.300 0.187 0.000 1.148 40 P CA 1.272 64.431 63.100 0.098 0.000 0.822 40 P CB 0.333 32.051 31.700 0.029 0.000 0.784 41 D N -1.297 119.333 120.400 0.383 0.000 2.370 41 D HA 0.188 4.830 4.640 0.003 0.000 0.230 41 D C 0.008 176.318 176.300 0.016 0.000 1.143 41 D CA 0.228 54.331 54.000 0.171 0.000 0.834 41 D CB -0.269 40.654 40.800 0.204 0.000 0.944 41 D HN 0.084 nan 8.370 nan 0.000 0.504 42 L N -0.225 121.013 121.223 0.025 0.000 2.415 42 L HA 0.483 4.824 4.340 0.003 0.000 0.256 42 L C -0.638 176.218 176.870 -0.024 0.000 1.010 42 L CA -1.100 53.720 54.840 -0.033 0.000 0.826 42 L CB 2.277 44.299 42.059 -0.062 0.000 1.405 42 L HN -0.393 nan 8.230 nan 0.000 0.410 43 K N 1.440 121.812 120.400 -0.047 0.000 2.690 43 K HA 0.486 4.807 4.320 0.003 0.000 0.243 43 K C -1.638 174.905 176.600 -0.096 0.000 0.982 43 K CA -0.322 55.924 56.287 -0.069 0.000 0.955 43 K CB 1.502 33.964 32.500 -0.063 0.000 1.185 43 K HN 0.252 nan 8.250 nan 0.000 0.467 44 V N 4.110 123.949 119.914 -0.125 0.000 2.498 44 V HA 0.398 4.519 4.120 0.003 0.000 0.279 44 V C 1.133 177.074 176.094 -0.255 0.000 1.048 44 V CA 0.069 62.275 62.300 -0.155 0.000 0.967 44 V CB 1.088 32.849 31.823 -0.102 0.000 0.988 44 V HN 0.916 nan 8.190 nan 0.000 0.473 45 A N 3.466 126.076 122.820 -0.350 0.000 2.081 45 A HA 0.647 4.969 4.320 0.003 0.000 0.214 45 A C 1.096 178.450 177.584 -0.383 0.000 1.158 45 A CA 1.004 52.797 52.037 -0.407 0.000 0.724 45 A CB -0.020 18.677 19.000 -0.506 0.000 0.826 45 A HN 1.297 nan 8.150 nan 0.000 0.463 46 G N -3.578 105.014 108.800 -0.348 0.000 2.335 46 G HA2 0.592 4.553 3.960 0.003 0.000 0.291 46 G HA3 0.592 4.553 3.960 0.003 0.000 0.291 46 G C -0.229 174.967 174.900 0.494 0.000 1.261 46 G CA 0.127 45.327 45.100 0.166 0.000 0.871 46 G HN 1.682 nan 8.290 nan 0.000 0.491 47 G N -1.946 107.205 108.800 0.583 0.000 2.352 47 G HA2 0.728 4.689 3.960 0.003 0.000 0.283 47 G HA3 0.728 4.689 3.960 0.003 0.000 0.283 47 G C -0.850 173.880 174.900 -0.283 0.000 1.308 47 G CA 1.066 46.254 45.100 0.147 0.000 0.892 47 G HN 2.537 nan 8.290 nan 0.000 0.504 48 A N -1.364 121.034 122.820 -0.704 0.000 2.608 48 A HA 0.948 5.270 4.320 0.003 0.000 0.292 48 A C -0.644 176.445 177.584 -0.824 0.000 1.066 48 A CA 0.554 52.085 52.037 -0.843 0.000 0.676 48 A CB 1.318 19.540 19.000 -1.298 0.000 1.277 48 A HN 2.156 nan 8.150 nan 0.000 0.413 49 S N -0.290 114.891 115.700 -0.864 0.000 2.519 49 S HA 0.728 5.199 4.470 0.003 0.000 0.309 49 S C -1.085 173.000 174.600 -0.858 0.000 1.100 49 S CA -0.363 57.435 58.200 -0.670 0.000 1.059 49 S CB 0.230 63.146 63.200 -0.472 0.000 1.008 49 S HN 0.657 nan 8.310 nan 0.000 0.478 50 F N 3.199 122.970 119.950 -0.297 0.000 2.708 50 F HA 0.354 4.882 4.527 0.002 0.000 0.300 50 F C 0.067 175.512 175.800 -0.590 0.000 1.118 50 F CA -0.320 57.500 58.000 -0.299 0.000 1.307 50 F CB 0.932 39.850 39.000 -0.137 0.000 0.986 50 F HN 0.282 nan 8.300 nan 0.000 0.522 51 V N 2.470 122.059 119.914 -0.542 0.000 2.304 51 V HA 0.163 4.284 4.120 0.003 0.000 0.269 51 V C -1.428 174.262 176.094 -0.673 0.000 1.036 51 V CA -1.485 60.259 62.300 -0.927 0.000 0.840 51 V CB 1.246 32.739 31.823 -0.550 0.000 1.036 51 V HN -0.004 nan 8.190 nan 0.000 0.466 52 P HA -0.204 nan 4.420 nan 0.000 0.218 52 P C 1.501 178.656 177.300 -0.241 0.000 1.154 52 P CA 1.892 64.783 63.100 -0.348 0.000 0.872 52 P CB 0.186 31.749 31.700 -0.229 0.000 0.790 53 S N -2.649 112.906 115.700 -0.242 0.000 2.575 53 S HA 0.119 4.591 4.470 0.003 0.000 0.215 53 S C 0.515 175.029 174.600 -0.144 0.000 0.966 53 S CA -0.002 58.112 58.200 -0.143 0.000 0.911 53 S CB -0.362 62.789 63.200 -0.080 0.000 0.780 53 S HN 0.160 nan 8.310 nan 0.000 0.514 54 E N 1.684 121.763 120.200 -0.201 0.000 3.117 54 E HA 0.148 4.499 4.350 0.003 0.000 0.262 54 E C 0.008 176.476 176.600 -0.220 0.000 1.202 54 E CA -0.112 56.184 56.400 -0.175 0.000 0.853 54 E CB 0.962 30.570 29.700 -0.154 0.000 1.426 54 E HN 0.488 nan 8.360 nan 0.000 0.387 55 T N -1.284 113.150 114.554 -0.200 0.000 3.163 55 T HA -0.048 4.304 4.350 0.003 0.000 0.260 55 T C 0.740 175.293 174.700 -0.245 0.000 1.156 55 T CA 0.088 62.051 62.100 -0.228 0.000 1.072 55 T CB -0.107 68.654 68.868 -0.178 0.000 0.937 55 T HN 0.036 nan 8.240 nan 0.000 0.528 56 N N 2.426 120.996 118.700 -0.217 0.000 2.469 56 N HA 0.301 5.043 4.740 0.003 0.000 0.253 56 N C -1.831 173.480 175.510 -0.332 0.000 0.970 56 N CA -2.728 50.177 53.050 -0.242 0.000 0.940 56 N CB 2.091 40.508 38.487 -0.117 0.000 1.128 56 N HN -0.039 nan 8.380 nan 0.000 0.503 57 P HA -0.005 nan 4.420 nan 0.000 0.229 57 P C 0.228 177.249 177.300 -0.465 0.000 1.160 57 P CA 0.711 63.463 63.100 -0.580 0.000 0.777 57 P CB -0.001 31.234 31.700 -0.774 0.000 0.814 58 F N 0.024 119.938 119.950 -0.060 0.000 2.693 58 F HA 0.306 4.835 4.527 0.003 0.000 0.303 58 F C 1.191 176.973 175.800 -0.029 0.000 1.143 58 F CA -0.273 57.703 58.000 -0.040 0.000 1.389 58 F CB -0.600 38.377 39.000 -0.039 0.000 1.060 58 F HN -0.018 nan 8.300 nan 0.000 0.535 59 Q N 1.048 120.874 119.800 0.043 0.000 2.309 59 Q HA 0.224 4.566 4.340 0.003 0.000 0.270 59 Q C -1.578 174.428 176.000 0.009 0.000 1.023 59 Q CA -0.535 55.285 55.803 0.028 0.000 0.758 59 Q CB 1.296 30.033 28.738 -0.002 0.000 1.247 59 Q HN 0.017 nan 8.270 nan 0.000 0.455 60 D N 3.063 123.484 120.400 0.034 0.000 2.454 60 D HA 0.185 4.827 4.640 0.003 0.000 0.225 60 D C -0.123 176.202 176.300 0.041 0.000 1.081 60 D CA -0.289 53.735 54.000 0.041 0.000 0.864 60 D CB 0.779 41.619 40.800 0.068 0.000 1.040 60 D HN 0.520 nan 8.370 nan 0.000 0.517 61 N N 3.080 121.796 118.700 0.027 0.000 2.449 61 N HA -0.059 4.683 4.740 0.003 0.000 0.191 61 N C 0.768 176.301 175.510 0.038 0.000 1.161 61 N CA 0.063 53.128 53.050 0.025 0.000 0.863 61 N CB 0.400 38.891 38.487 0.008 0.000 0.980 61 N HN 0.524 nan 8.380 nan 0.000 0.458 62 N N 0.375 119.110 118.700 0.058 0.000 2.684 62 N HA -0.098 4.644 4.740 0.003 0.000 0.220 62 N C 0.649 176.232 175.510 0.122 0.000 1.037 62 N CA 1.626 54.719 53.050 0.073 0.000 0.975 62 N CB 0.528 39.055 38.487 0.067 0.000 1.426 62 N HN 0.093 nan 8.380 nan 0.000 0.450 63 S N -1.536 114.257 115.700 0.155 0.000 1.644 63 S HA -0.172 4.300 4.470 0.003 0.000 0.248 63 S C 1.131 175.908 174.600 0.295 0.000 1.055 63 S CA 0.716 59.038 58.200 0.203 0.000 1.178 63 S CB -2.280 61.055 63.200 0.226 0.000 1.422 63 S HN 0.583 nan 8.310 nan 0.000 0.544 64 H N 1.914 121.089 119.070 0.175 0.000 2.290 64 H HA -0.028 4.530 4.556 0.003 0.000 0.298 64 H C 2.312 177.742 175.328 0.171 0.000 1.087 64 H CA 2.614 58.765 56.048 0.172 0.000 1.291 64 H CB -0.928 28.870 29.762 0.060 0.000 1.369 64 H HN 0.650 nan 8.280 nan 0.000 0.492 65 G N -0.475 108.482 108.800 0.261 0.000 2.446 65 G HA2 -0.284 3.677 3.960 0.003 0.000 0.217 65 G HA3 -0.284 3.677 3.960 0.003 0.000 0.217 65 G C 1.786 176.749 174.900 0.105 0.000 1.168 65 G CA 1.508 46.709 45.100 0.168 0.000 0.771 65 G HN 0.441 nan 8.290 nan 0.000 0.551 66 T N -0.333 114.283 114.554 0.103 0.000 2.788 66 T HA -0.103 4.248 4.350 0.003 0.000 0.268 66 T C 2.019 176.726 174.700 0.011 0.000 1.044 66 T CA 1.220 63.348 62.100 0.048 0.000 1.139 66 T CB -0.351 68.548 68.868 0.051 0.000 0.867 66 T HN 0.391 nan 8.240 nan 0.000 0.454 67 H N 0.724 119.776 119.070 -0.031 0.000 2.321 67 H HA -0.010 4.548 4.556 0.002 0.000 0.300 67 H C 2.297 177.578 175.328 -0.078 0.000 1.087 67 H CA 1.344 57.351 56.048 -0.069 0.000 1.319 67 H CB -0.356 29.392 29.762 -0.024 0.000 1.379 67 H HN 0.148 nan 8.280 nan 0.000 0.501 68 V N 1.290 121.253 119.914 0.082 0.000 2.343 68 V HA -0.272 3.850 4.120 0.003 0.000 0.247 68 V C 3.013 179.094 176.094 -0.021 0.000 1.051 68 V CA 1.581 63.889 62.300 0.014 0.000 1.036 68 V CB -1.153 30.654 31.823 -0.026 0.000 0.654 68 V HN 0.563 nan 8.190 nan 0.000 0.451 69 A N 0.439 123.251 122.820 -0.013 0.000 1.908 69 A HA -0.125 4.196 4.320 0.003 0.000 0.218 69 A C 2.426 179.962 177.584 -0.081 0.000 1.181 69 A CA 1.968 53.991 52.037 -0.024 0.000 0.627 69 A CB -1.248 17.748 19.000 -0.007 0.000 0.818 69 A HN 0.543 nan 8.150 nan 0.000 0.445 70 G N -1.357 107.359 108.800 -0.141 0.000 2.432 70 G HA2 -0.133 3.829 3.960 0.003 0.000 0.219 70 G HA3 -0.133 3.829 3.960 0.003 0.000 0.219 70 G C 1.493 176.287 174.900 -0.176 0.000 1.135 70 G CA 1.625 46.611 45.100 -0.190 0.000 0.767 70 G HN 0.452 nan 8.290 nan 0.000 0.550 71 T N 0.468 114.908 114.554 -0.191 0.000 2.942 71 T HA -0.014 4.337 4.350 0.003 0.000 0.265 71 T C 2.550 177.130 174.700 -0.200 0.000 1.062 71 T CA 0.949 62.902 62.100 -0.245 0.000 1.139 71 T CB 0.004 68.692 68.868 -0.300 0.000 0.883 71 T HN 0.092 nan 8.240 nan 0.000 0.468 72 V N 0.983 120.826 119.914 -0.119 0.000 2.255 72 V HA 0.148 4.269 4.120 0.003 0.000 0.243 72 V C 1.890 177.959 176.094 -0.042 0.000 1.038 72 V CA 1.557 63.822 62.300 -0.060 0.000 1.008 72 V CB -0.476 31.342 31.823 -0.009 0.000 0.645 72 V HN 0.496 nan 8.190 nan 0.000 0.449 73 A N -0.785 122.005 122.820 -0.049 0.000 2.663 73 A HA 0.740 5.061 4.320 0.003 0.000 0.273 73 A C 0.469 178.015 177.584 -0.062 0.000 0.932 73 A CA 0.265 52.275 52.037 -0.044 0.000 1.055 73 A CB -0.208 18.779 19.000 -0.022 0.000 1.206 73 A HN 0.460 nan 8.150 nan 0.000 0.485 74 A N 0.416 123.189 122.820 -0.079 0.000 2.498 74 A HA 0.502 4.823 4.320 0.003 0.000 0.239 74 A C 0.378 177.929 177.584 -0.055 0.000 1.068 74 A CA 0.094 52.084 52.037 -0.077 0.000 0.766 74 A CB -0.143 18.811 19.000 -0.077 0.000 1.003 74 A HN 0.653 nan 8.150 nan 0.000 0.497 75 L N 1.534 122.733 121.223 -0.041 0.000 2.456 75 L HA 0.096 4.437 4.340 0.003 0.000 0.272 75 L C 0.464 177.311 176.870 -0.038 0.000 1.189 75 L CA -0.266 54.551 54.840 -0.039 0.000 0.846 75 L CB 0.295 42.341 42.059 -0.023 0.000 1.111 75 L HN 0.663 nan 8.230 nan 0.000 0.475 76 D N 2.836 123.202 120.400 -0.057 0.000 2.422 76 D HA 0.173 4.814 4.640 0.003 0.000 0.227 76 D C -0.466 175.813 176.300 -0.034 0.000 1.190 76 D CA -0.080 53.889 54.000 -0.052 0.000 0.905 76 D CB 0.115 40.863 40.800 -0.087 0.000 1.034 76 D HN 0.644 nan 8.370 nan 0.000 0.507 77 N N -0.362 118.326 118.700 -0.020 0.000 3.621 77 N HA 0.171 4.912 4.740 0.003 0.000 0.345 77 N C -0.241 175.263 175.510 -0.010 0.000 1.646 77 N CA -0.531 52.512 53.050 -0.013 0.000 0.731 77 N CB -0.091 38.394 38.487 -0.004 0.000 2.435 77 N HN -0.054 nan 8.380 nan 0.000 0.613 78 S N -1.101 114.595 115.700 -0.006 0.000 2.574 78 S HA 0.471 4.942 4.470 0.003 0.000 0.242 78 S C 0.462 175.055 174.600 -0.011 0.000 0.982 78 S CA -0.657 57.538 58.200 -0.009 0.000 0.977 78 S CB -1.398 61.798 63.200 -0.007 0.000 0.814 78 S HN 0.613 nan 8.310 nan 0.000 0.464 79 I N -4.530 116.037 120.570 -0.006 0.000 3.074 79 I HA 0.853 5.025 4.170 0.003 0.000 0.310 79 I C 0.790 176.882 176.117 -0.042 0.000 1.153 79 I CA -0.662 60.634 61.300 -0.006 0.000 0.993 79 I CB 1.098 39.131 38.000 0.055 0.000 1.237 79 I HN 0.264 nan 8.210 nan 0.000 0.443 80 G N 2.296 110.998 108.800 -0.163 0.000 2.672 80 G HA2 -0.214 3.747 3.960 0.003 0.000 0.324 80 G HA3 -0.214 3.747 3.960 0.003 0.000 0.324 80 G C 0.225 174.920 174.900 -0.341 0.000 1.286 80 G CA 1.603 46.405 45.100 -0.496 0.000 1.004 80 G HN 1.748 nan 8.290 nan 0.000 0.548 81 V N -2.691 117.121 119.914 -0.170 0.000 3.352 81 V HA 0.923 5.045 4.120 0.003 0.000 0.299 81 V C -0.035 176.031 176.094 -0.047 0.000 1.228 81 V CA -0.204 62.034 62.300 -0.103 0.000 1.017 81 V CB 1.578 33.353 31.823 -0.079 0.000 1.237 81 V HN 1.649 nan 8.190 nan 0.000 0.472 82 L N 0.799 122.002 121.223 -0.033 0.000 2.438 82 L HA 0.905 5.247 4.340 0.003 0.000 0.270 82 L C 0.214 177.080 176.870 -0.006 0.000 0.972 82 L CA 0.380 55.216 54.840 -0.007 0.000 0.831 82 L CB 1.210 43.292 42.059 0.039 0.000 1.273 82 L HN 1.119 nan 8.230 nan 0.000 0.405 83 G N 2.754 111.542 108.800 -0.019 0.000 2.580 83 G HA2 0.436 4.397 3.960 0.003 0.000 0.278 83 G HA3 0.436 4.397 3.960 0.003 0.000 0.278 83 G C 0.668 175.598 174.900 0.051 0.000 1.212 83 G CA -0.205 44.877 45.100 -0.030 0.000 0.939 83 G HN 0.536 nan 8.290 nan 0.000 0.513 84 V N 0.508 120.437 119.914 0.025 0.000 2.427 84 V HA 0.104 4.226 4.120 0.003 0.000 0.248 84 V C 1.804 178.025 176.094 0.212 0.000 1.051 84 V CA 2.098 64.469 62.300 0.118 0.000 1.048 84 V CB -0.389 31.462 31.823 0.045 0.000 0.666 84 V HN 0.845 nan 8.190 nan 0.000 0.456 85 A N 0.302 123.170 122.820 0.079 0.000 2.893 85 A HA 0.547 4.869 4.320 0.003 0.000 0.333 85 A C -1.486 176.076 177.584 -0.037 0.000 1.152 85 A CA -0.950 51.110 52.037 0.038 0.000 0.782 85 A CB 0.519 19.553 19.000 0.057 0.000 1.108 85 A HN 0.261 nan 8.150 nan 0.000 0.469 86 P HA -0.078 nan 4.420 nan 0.000 0.225 86 P C 0.836 178.083 177.300 -0.088 0.000 1.148 86 P CA 1.201 64.230 63.100 -0.118 0.000 0.779 86 P CB 0.363 31.951 31.700 -0.187 0.000 0.780 87 S N -0.971 114.682 115.700 -0.078 0.000 2.540 87 S HA 0.351 4.822 4.470 0.003 0.000 0.218 87 S C 1.076 175.669 174.600 -0.012 0.000 0.977 87 S CA -0.336 57.836 58.200 -0.046 0.000 0.918 87 S CB -0.132 63.039 63.200 -0.048 0.000 0.806 87 S HN 0.227 nan 8.310 nan 0.000 0.496 88 A N 1.630 124.451 122.820 0.001 0.000 2.520 88 A HA 0.358 4.679 4.320 0.003 0.000 0.235 88 A C 0.443 178.052 177.584 0.042 0.000 1.065 88 A CA 0.028 52.087 52.037 0.037 0.000 0.764 88 A CB 0.128 19.156 19.000 0.047 0.000 1.002 88 A HN 0.228 nan 8.150 nan 0.000 0.502 89 S N 1.369 117.122 115.700 0.089 0.000 2.681 89 S HA 0.273 4.745 4.470 0.003 0.000 0.313 89 S C -0.192 174.485 174.600 0.127 0.000 1.137 89 S CA -0.271 57.983 58.200 0.091 0.000 1.045 89 S CB -0.509 62.811 63.200 0.200 0.000 1.208 89 S HN 0.541 nan 8.310 nan 0.000 0.523 90 L N 5.285 126.510 121.223 0.004 0.000 2.361 90 L HA 0.348 4.689 4.340 0.003 0.000 0.278 90 L C -1.111 175.712 176.870 -0.079 0.000 1.113 90 L CA 0.242 55.105 54.840 0.039 0.000 0.849 90 L CB -0.131 41.931 42.059 0.005 0.000 1.155 90 L HN 0.467 nan 8.230 nan 0.000 0.452 91 Y N 3.568 123.962 120.300 0.156 0.000 2.352 91 Y HA 0.641 5.193 4.550 0.002 0.000 0.339 91 Y C 0.342 176.339 175.900 0.162 0.000 0.992 91 Y CA -0.803 57.426 58.100 0.215 0.000 1.100 91 Y CB 1.750 40.400 38.460 0.316 0.000 1.192 91 Y HN 0.661 nan 8.280 nan 0.000 0.458 92 A N 3.459 126.429 122.820 0.249 0.000 2.294 92 A HA 0.609 4.931 4.320 0.003 0.000 0.316 92 A C -1.035 176.522 177.584 -0.045 0.000 1.359 92 A CA -0.548 51.556 52.037 0.110 0.000 0.956 92 A CB -0.244 18.824 19.000 0.113 0.000 1.155 92 A HN 0.539 nan 8.150 nan 0.000 0.544 93 V N 3.928 123.827 119.914 -0.024 0.000 2.257 93 V HA 0.192 4.313 4.120 0.003 0.000 0.269 93 V C 0.341 176.422 176.094 -0.022 0.000 1.040 93 V CA -0.598 61.635 62.300 -0.111 0.000 0.813 93 V CB 0.492 32.309 31.823 -0.010 0.000 1.065 93 V HN 0.891 nan 8.190 nan 0.000 0.457 94 K N 3.867 124.207 120.400 -0.100 0.000 2.338 94 K HA 0.327 4.649 4.320 0.003 0.000 0.290 94 K C 0.512 177.132 176.600 0.033 0.000 1.069 94 K CA -0.035 56.220 56.287 -0.053 0.000 0.941 94 K CB 1.009 33.420 32.500 -0.148 0.000 1.023 94 K HN 0.525 nan 8.250 nan 0.000 0.477 95 V N 2.449 122.429 119.914 0.110 0.000 3.382 95 V HA 0.337 4.458 4.120 0.003 0.000 0.296 95 V C -0.332 175.932 176.094 0.283 0.000 1.529 95 V CA -0.431 62.001 62.300 0.219 0.000 1.048 95 V CB -0.314 31.652 31.823 0.238 0.000 0.878 95 V HN 0.527 nan 8.190 nan 0.000 0.442 96 L N 1.522 122.846 121.223 0.169 0.000 2.365 96 L HA 0.896 5.237 4.340 0.003 0.000 0.273 96 L C 0.799 177.736 176.870 0.111 0.000 1.000 96 L CA -0.268 54.672 54.840 0.166 0.000 0.819 96 L CB 1.670 43.773 42.059 0.074 0.000 1.284 96 L HN 0.240 nan 8.230 nan 0.000 0.418 97 G N 0.533 109.421 108.800 0.147 0.000 2.525 97 G HA2 0.418 4.379 3.960 0.003 0.000 0.287 97 G HA3 0.418 4.379 3.960 0.003 0.000 0.287 97 G C 0.953 175.877 174.900 0.040 0.000 1.350 97 G CA 0.181 45.325 45.100 0.073 0.000 1.039 97 G HN 0.779 nan 8.290 nan 0.000 0.513 98 A N -0.189 122.644 122.820 0.022 0.000 1.986 98 A HA -0.121 4.201 4.320 0.003 0.000 0.220 98 A C 1.895 179.486 177.584 0.011 0.000 1.171 98 A CA 2.390 54.437 52.037 0.015 0.000 0.640 98 A CB -0.471 18.534 19.000 0.009 0.000 0.811 98 A HN 0.652 nan 8.150 nan 0.000 0.451 99 D N -2.348 118.059 120.400 0.012 0.000 2.355 99 D HA 0.235 4.877 4.640 0.003 0.000 0.218 99 D C 1.234 177.515 176.300 -0.032 0.000 1.004 99 D CA 1.095 55.091 54.000 -0.007 0.000 0.880 99 D CB -0.587 40.210 40.800 -0.005 0.000 0.911 99 D HN 0.872 nan 8.370 nan 0.000 0.528 100 G N -0.036 108.748 108.800 -0.027 0.000 2.175 100 G HA2 -0.259 3.702 3.960 0.003 0.000 0.244 100 G HA3 -0.259 3.702 3.960 0.003 0.000 0.244 100 G C 0.383 175.233 174.900 -0.084 0.000 0.982 100 G CA 0.448 45.500 45.100 -0.079 0.000 0.641 100 G HN 0.803 nan 8.290 nan 0.000 0.527 101 S N -0.766 114.910 115.700 -0.040 0.000 2.747 101 S HA 0.939 5.411 4.470 0.003 0.000 0.300 101 S C 0.150 174.755 174.600 0.008 0.000 1.121 101 S CA 0.065 58.227 58.200 -0.063 0.000 0.995 101 S CB 2.633 65.779 63.200 -0.089 0.000 1.113 101 S HN 1.932 nan 8.310 nan 0.000 0.547 102 G N -0.095 108.643 108.800 -0.103 0.000 2.702 102 G HA2 0.481 4.442 3.960 0.003 0.000 0.296 102 G HA3 0.481 4.442 3.960 0.003 0.000 0.296 102 G C -1.693 172.893 174.900 -0.524 0.000 1.463 102 G CA -0.824 44.208 45.100 -0.113 0.000 0.890 102 G HN 0.534 nan 8.290 nan 0.000 0.534 103 Q N 0.339 119.429 119.800 -1.183 0.000 2.373 103 Q HA 0.177 4.518 4.340 0.003 0.000 0.255 103 Q C 0.549 176.259 176.000 -0.483 0.000 0.980 103 Q CA -0.489 54.734 55.803 -0.967 0.000 0.882 103 Q CB 1.000 28.918 28.738 -1.368 0.000 1.249 103 Q HN 0.611 nan 8.270 nan 0.000 0.438 104 Y N 1.110 121.239 120.300 -0.284 0.000 2.256 104 Y HA -0.256 4.296 4.550 0.002 0.000 0.288 104 Y C 2.460 178.306 175.900 -0.089 0.000 1.155 104 Y CA 1.677 59.694 58.100 -0.138 0.000 1.203 104 Y CB -0.452 37.947 38.460 -0.101 0.000 0.980 104 Y HN 0.691 nan 8.280 nan 0.000 0.530 105 S N -1.502 114.228 115.700 0.049 0.000 2.399 105 S HA -0.193 4.279 4.470 0.003 0.000 0.231 105 S C 1.821 176.542 174.600 0.202 0.000 1.022 105 S CA 1.109 59.364 58.200 0.090 0.000 0.983 105 S CB -0.885 62.367 63.200 0.086 0.000 0.803 105 S HN 0.437 nan 8.310 nan 0.000 0.480 106 W N 1.924 123.254 121.300 0.049 0.000 2.379 106 W HA 0.225 4.885 4.660 0.001 0.000 0.307 106 W C 2.299 178.810 176.519 -0.013 0.000 1.200 106 W CA -0.632 56.739 57.345 0.043 0.000 1.297 106 W CB -1.356 28.147 29.460 0.071 0.000 1.140 106 W HN 0.306 nan 8.180 nan 0.000 0.507 107 I N -0.007 120.719 120.570 0.261 0.000 2.163 107 I HA -0.335 3.836 4.170 0.003 0.000 0.243 107 I C 2.287 178.447 176.117 0.071 0.000 1.085 107 I CA 1.574 62.979 61.300 0.175 0.000 1.347 107 I CB -0.810 37.338 38.000 0.247 0.000 1.044 107 I HN -0.149 nan 8.210 nan 0.000 0.408 108 I N 0.767 121.373 120.570 0.061 0.000 2.179 108 I HA -0.294 3.878 4.170 0.003 0.000 0.242 108 I C 2.277 178.341 176.117 -0.087 0.000 1.088 108 I CA 1.293 62.588 61.300 -0.008 0.000 1.357 108 I CB -0.534 37.459 38.000 -0.011 0.000 1.051 108 I HN 0.286 nan 8.210 nan 0.000 0.409 109 N N 1.164 119.777 118.700 -0.145 0.000 2.104 109 N HA -0.151 4.591 4.740 0.003 0.000 0.190 109 N C 1.877 176.951 175.510 -0.727 0.000 1.024 109 N CA 1.678 54.507 53.050 -0.368 0.000 0.853 109 N CB -0.766 37.494 38.487 -0.379 0.000 1.008 109 N HN 0.451 nan 8.380 nan 0.000 0.424 110 G N 1.000 109.389 108.800 -0.686 0.000 2.422 110 G HA2 -0.148 3.814 3.960 0.003 0.000 0.218 110 G HA3 -0.148 3.814 3.960 0.003 0.000 0.218 110 G C 1.665 176.521 174.900 -0.073 0.000 1.146 110 G CA 0.371 45.179 45.100 -0.486 0.000 0.769 110 G HN 0.284 nan 8.290 nan 0.000 0.547 111 I N 0.463 121.010 120.570 -0.039 0.000 2.179 111 I HA -0.116 4.055 4.170 0.003 0.000 0.242 111 I C 2.728 178.870 176.117 0.043 0.000 1.088 111 I CA 0.950 62.273 61.300 0.038 0.000 1.357 111 I CB -0.206 37.810 38.000 0.026 0.000 1.051 111 I HN 0.106 nan 8.210 nan 0.000 0.409 112 E N 0.171 120.367 120.200 -0.007 0.000 2.085 112 E HA -0.290 4.061 4.350 0.003 0.000 0.194 112 E C 1.812 178.460 176.600 0.079 0.000 0.994 112 E CA 1.598 58.005 56.400 0.011 0.000 0.801 112 E CB -0.467 29.224 29.700 -0.015 0.000 0.743 112 E HN 0.637 nan 8.360 nan 0.000 0.453 113 W N 1.617 122.862 121.300 -0.091 0.000 2.338 113 W HA -0.224 4.438 4.660 0.002 0.000 0.304 113 W C 2.427 178.961 176.519 0.026 0.000 1.212 113 W CA 2.484 59.850 57.345 0.036 0.000 1.264 113 W CB -0.230 29.356 29.460 0.211 0.000 1.142 113 W HN 0.071 nan 8.180 nan 0.000 0.512 114 A N 0.428 123.485 122.820 0.395 0.000 1.902 114 A HA -0.199 4.122 4.320 0.003 0.000 0.217 114 A C 1.953 179.505 177.584 -0.054 0.000 1.181 114 A CA 2.085 54.241 52.037 0.199 0.000 0.623 114 A CB -1.026 18.125 19.000 0.252 0.000 0.818 114 A HN 0.416 nan 8.150 nan 0.000 0.443 115 I N -0.208 120.347 120.570 -0.024 0.000 2.179 115 I HA -0.269 3.903 4.170 0.003 0.000 0.242 115 I C 2.945 178.989 176.117 -0.121 0.000 1.088 115 I CA 1.140 62.405 61.300 -0.058 0.000 1.357 115 I CB -0.397 37.585 38.000 -0.029 0.000 1.051 115 I HN 0.333 nan 8.210 nan 0.000 0.409 116 A N 0.483 123.213 122.820 -0.150 0.000 2.019 116 A HA -0.159 4.162 4.320 0.003 0.000 0.219 116 A C 1.785 179.194 177.584 -0.291 0.000 1.164 116 A CA 1.584 53.508 52.037 -0.189 0.000 0.644 116 A CB -0.552 18.347 19.000 -0.168 0.000 0.805 116 A HN 0.474 nan 8.150 nan 0.000 0.449 117 N N 0.276 118.697 118.700 -0.464 0.000 2.276 117 N HA 0.027 4.769 4.740 0.003 0.000 0.212 117 N C -0.783 174.502 175.510 -0.376 0.000 1.127 117 N CA 0.301 53.025 53.050 -0.543 0.000 0.834 117 N CB -0.259 37.596 38.487 -1.053 0.000 1.014 117 N HN 0.603 nan 8.380 nan 0.000 0.491 118 N N 0.542 119.095 118.700 -0.245 0.000 2.725 118 N HA -0.161 4.580 4.740 0.003 0.000 0.251 118 N C -0.539 174.879 175.510 -0.154 0.000 1.031 118 N CA 0.287 53.242 53.050 -0.159 0.000 0.720 118 N CB -0.602 37.814 38.487 -0.119 0.000 0.930 118 N HN 0.181 nan 8.380 nan 0.000 0.543 119 M N 0.529 120.034 119.600 -0.158 0.000 2.238 119 M HA 0.062 4.544 4.480 0.003 0.000 0.347 119 M C 1.320 177.603 176.300 -0.028 0.000 1.173 119 M CA 0.459 55.695 55.300 -0.107 0.000 1.147 119 M CB 0.420 32.993 32.600 -0.046 0.000 1.547 119 M HN 0.137 nan 8.290 nan 0.000 0.455 120 D N 1.128 121.533 120.400 0.008 0.000 2.240 120 D HA 0.090 4.732 4.640 0.003 0.000 0.206 120 D C 0.050 176.383 176.300 0.056 0.000 0.963 120 D CA 1.018 55.040 54.000 0.036 0.000 0.863 120 D CB 0.720 41.551 40.800 0.052 0.000 0.973 120 D HN 0.289 nan 8.370 nan 0.000 0.501 121 V N 1.356 121.311 119.914 0.068 0.000 2.808 121 V HA 0.389 4.510 4.120 0.003 0.000 0.308 121 V C -0.457 175.693 176.094 0.094 0.000 1.099 121 V CA -0.741 61.608 62.300 0.082 0.000 0.920 121 V CB 3.023 34.900 31.823 0.091 0.000 1.014 121 V HN -0.111 nan 8.190 nan 0.000 0.425 122 I N 3.262 123.889 120.570 0.095 0.000 2.465 122 I HA 0.461 4.633 4.170 0.003 0.000 0.291 122 I C -0.556 175.626 176.117 0.108 0.000 1.014 122 I CA -0.444 60.922 61.300 0.110 0.000 1.093 122 I CB 2.057 40.118 38.000 0.102 0.000 1.267 122 I HN 0.725 nan 8.210 nan 0.000 0.431 123 N N 6.868 125.639 118.700 0.118 0.000 2.372 123 N HA 0.552 5.293 4.740 0.003 0.000 0.285 123 N C -1.287 174.295 175.510 0.120 0.000 1.008 123 N CA -0.485 52.632 53.050 0.111 0.000 0.880 123 N CB 1.284 39.834 38.487 0.104 0.000 1.239 123 N HN 0.500 nan 8.380 nan 0.000 0.484 124 M N 2.500 122.171 119.600 0.117 0.000 2.016 124 M HA 0.225 4.707 4.480 0.003 0.000 0.315 124 M C -0.662 175.717 176.300 0.133 0.000 0.930 124 M CA -0.427 54.950 55.300 0.128 0.000 0.899 124 M CB 1.409 34.083 32.600 0.123 0.000 1.401 124 M HN 0.438 nan 8.290 nan 0.000 0.386 125 S N 4.674 120.471 115.700 0.162 0.000 3.965 125 S HA 0.485 4.956 4.470 0.003 0.000 0.195 125 S C -0.487 174.248 174.600 0.226 0.000 1.449 125 S CA -0.516 57.802 58.200 0.196 0.000 0.965 125 S CB -0.791 62.532 63.200 0.205 0.000 1.459 125 S HN 0.569 nan 8.310 nan 0.000 0.476 126 L N -2.178 119.129 121.223 0.140 0.000 2.933 126 L HA 1.067 5.409 4.340 0.003 0.000 0.271 126 L C -0.418 176.506 176.870 0.089 0.000 1.071 126 L CA -0.800 54.094 54.840 0.089 0.000 0.938 126 L CB 0.616 42.726 42.059 0.085 0.000 1.534 126 L HN 0.232 nan 8.230 nan 0.000 0.396 127 G N -2.130 106.717 108.800 0.078 0.000 2.350 127 G HA2 0.616 4.578 3.960 0.003 0.000 0.305 127 G HA3 0.616 4.578 3.960 0.003 0.000 0.305 127 G C -1.196 173.760 174.900 0.093 0.000 1.479 127 G CA 0.025 45.197 45.100 0.119 0.000 0.949 127 G HN 1.419 nan 8.290 nan 0.000 0.651 128 G N -0.901 108.009 108.800 0.183 0.000 2.733 128 G HA2 0.839 4.800 3.960 0.003 0.000 0.288 128 G HA3 0.839 4.800 3.960 0.003 0.000 0.288 128 G C -1.655 173.357 174.900 0.186 0.000 1.373 128 G CA -0.572 44.616 45.100 0.146 0.000 0.895 128 G HN 0.539 nan 8.290 nan 0.000 0.479 129 P HA 0.056 nan 4.420 nan 0.000 0.229 129 P C 0.556 178.038 177.300 0.304 0.000 1.160 129 P CA 0.563 63.748 63.100 0.141 0.000 0.777 129 P CB 0.368 32.109 31.700 0.068 0.000 0.814 130 S N -1.390 114.497 115.700 0.312 0.000 2.566 130 S HA 0.754 5.225 4.470 0.003 0.000 0.298 130 S C 0.197 174.728 174.600 -0.115 0.000 1.083 130 S CA -0.638 57.667 58.200 0.175 0.000 0.978 130 S CB 2.173 65.431 63.200 0.097 0.000 1.073 130 S HN 0.130 nan 8.310 nan 0.000 0.491 131 G N 0.432 108.814 108.800 -0.697 0.000 2.887 131 G HA2 0.787 4.748 3.960 0.003 0.000 0.277 131 G HA3 0.787 4.748 3.960 0.003 0.000 0.277 131 G C -0.676 173.988 174.900 -0.393 0.000 1.346 131 G CA -0.559 44.067 45.100 -0.790 0.000 1.058 131 G HN 1.627 nan 8.290 nan 0.000 0.535 132 S N -2.791 112.735 115.700 -0.291 0.000 2.565 132 S HA 0.590 5.062 4.470 0.003 0.000 0.269 132 S C 0.782 175.274 174.600 -0.180 0.000 1.153 132 S CA 0.320 58.393 58.200 -0.211 0.000 0.835 132 S CB 1.351 64.413 63.200 -0.229 0.000 1.122 132 S HN 1.573 nan 8.310 nan 0.000 0.462 133 A N 1.468 124.201 122.820 -0.146 0.000 1.940 133 A HA 0.238 4.560 4.320 0.003 0.000 0.219 133 A C 2.241 179.730 177.584 -0.158 0.000 1.176 133 A CA 2.001 53.949 52.037 -0.148 0.000 0.631 133 A CB -1.465 17.472 19.000 -0.105 0.000 0.814 133 A HN 1.602 nan 8.150 nan 0.000 0.446 134 A N -0.778 121.960 122.820 -0.137 0.000 1.969 134 A HA 0.052 4.373 4.320 0.003 0.000 0.218 134 A C 2.088 179.587 177.584 -0.143 0.000 1.169 134 A CA 1.593 53.557 52.037 -0.121 0.000 0.635 134 A CB -0.476 18.469 19.000 -0.092 0.000 0.810 134 A HN 0.589 nan 8.150 nan 0.000 0.445 135 L N -0.080 121.033 121.223 -0.184 0.000 2.027 135 L HA -0.055 4.286 4.340 0.003 0.000 0.206 135 L C 2.268 179.045 176.870 -0.155 0.000 1.074 135 L CA 2.534 57.282 54.840 -0.152 0.000 0.745 135 L CB -0.591 41.348 42.059 -0.200 0.000 0.898 135 L HN 0.420 nan 8.230 nan 0.000 0.433 136 K N -0.777 119.406 120.400 -0.362 0.000 2.103 136 K HA -0.172 4.149 4.320 0.003 0.000 0.207 136 K C 1.978 178.366 176.600 -0.353 0.000 1.048 136 K CA 1.340 57.206 56.287 -0.702 0.000 0.930 136 K CB -0.223 31.724 32.500 -0.921 0.000 0.716 136 K HN 0.456 nan 8.250 nan 0.000 0.444 137 A N 0.884 123.563 122.820 -0.235 0.000 1.902 137 A HA -0.111 4.211 4.320 0.003 0.000 0.217 137 A C 2.302 179.821 177.584 -0.107 0.000 1.181 137 A CA 1.869 53.816 52.037 -0.151 0.000 0.623 137 A CB -0.796 18.135 19.000 -0.116 0.000 0.818 137 A HN 0.474 nan 8.150 nan 0.000 0.443 138 A N -0.033 122.732 122.820 -0.091 0.000 1.855 138 A HA -0.001 4.320 4.320 0.003 0.000 0.215 138 A C 2.346 179.911 177.584 -0.032 0.000 1.191 138 A CA 2.325 54.331 52.037 -0.051 0.000 0.613 138 A CB -1.314 17.664 19.000 -0.037 0.000 0.829 138 A HN 1.118 nan 8.150 nan 0.000 0.442 139 V N -1.682 118.216 119.914 -0.026 0.000 2.427 139 V HA -0.198 3.923 4.120 0.003 0.000 0.248 139 V C 1.754 177.839 176.094 -0.015 0.000 1.051 139 V CA 2.394 64.700 62.300 0.011 0.000 1.048 139 V CB -1.037 30.832 31.823 0.078 0.000 0.666 139 V HN 0.373 nan 8.190 nan 0.000 0.456 140 D N 0.537 120.898 120.400 -0.064 0.000 2.178 140 D HA -0.129 4.513 4.640 0.003 0.000 0.202 140 D C 2.118 178.393 176.300 -0.042 0.000 0.974 140 D CA 1.758 55.721 54.000 -0.061 0.000 0.841 140 D CB -0.212 40.527 40.800 -0.101 0.000 0.953 140 D HN 0.588 nan 8.370 nan 0.000 0.478 141 K N 0.562 120.936 120.400 -0.043 0.000 2.097 141 K HA -0.060 4.262 4.320 0.003 0.000 0.205 141 K C 1.983 178.572 176.600 -0.020 0.000 1.050 141 K CA 1.021 57.288 56.287 -0.033 0.000 0.938 141 K CB 0.040 32.519 32.500 -0.035 0.000 0.718 141 K HN 0.003 nan 8.250 nan 0.000 0.442 142 A N 0.801 123.615 122.820 -0.011 0.000 1.851 142 A HA -0.150 4.172 4.320 0.003 0.000 0.216 142 A C 2.239 179.826 177.584 0.004 0.000 1.195 142 A CA 1.919 53.957 52.037 0.002 0.000 0.622 142 A CB -0.882 18.130 19.000 0.019 0.000 0.831 142 A HN 0.162 nan 8.150 nan 0.000 0.444 143 V N -0.077 119.841 119.914 0.006 0.000 2.332 143 V HA -0.265 3.856 4.120 0.003 0.000 0.248 143 V C 3.029 179.122 176.094 -0.001 0.000 1.055 143 V CA 2.011 64.316 62.300 0.008 0.000 1.038 143 V CB -1.308 30.521 31.823 0.010 0.000 0.651 143 V HN 0.636 nan 8.190 nan 0.000 0.450 144 A N -0.542 122.272 122.820 -0.009 0.000 2.019 144 A HA -0.166 4.155 4.320 0.003 0.000 0.219 144 A C 2.296 179.874 177.584 -0.010 0.000 1.164 144 A CA 2.015 54.044 52.037 -0.013 0.000 0.644 144 A CB -0.452 18.536 19.000 -0.019 0.000 0.805 144 A HN 0.525 nan 8.150 nan 0.000 0.449 145 S N -1.666 114.028 115.700 -0.010 0.000 2.593 145 S HA 0.368 4.839 4.470 0.003 0.000 0.217 145 S C 1.314 175.912 174.600 -0.004 0.000 0.966 145 S CA 0.724 58.917 58.200 -0.011 0.000 0.914 145 S CB 0.123 63.313 63.200 -0.018 0.000 0.776 145 S HN 1.593 nan 8.310 nan 0.000 0.523 146 G N 1.031 109.833 108.800 0.003 0.000 2.141 146 G HA2 -0.228 3.733 3.960 0.003 0.000 0.231 146 G HA3 -0.228 3.733 3.960 0.003 0.000 0.231 146 G C 0.046 174.959 174.900 0.022 0.000 0.984 146 G CA -0.060 45.048 45.100 0.014 0.000 0.660 146 G HN 0.397 nan 8.290 nan 0.000 0.525 147 V N 0.706 120.632 119.914 0.019 0.000 2.607 147 V HA 0.521 4.643 4.120 0.003 0.000 0.289 147 V C 1.024 177.143 176.094 0.042 0.000 1.053 147 V CA -0.711 61.606 62.300 0.029 0.000 0.996 147 V CB 1.882 33.720 31.823 0.024 0.000 0.995 147 V HN 0.212 nan 8.190 nan 0.000 0.476 148 V N 5.396 125.343 119.914 0.054 0.000 2.408 148 V HA 0.249 4.370 4.120 0.003 0.000 0.267 148 V C -0.000 176.134 176.094 0.067 0.000 1.047 148 V CA -0.224 62.113 62.300 0.062 0.000 0.937 148 V CB 1.401 33.269 31.823 0.075 0.000 0.999 148 V HN 0.620 nan 8.190 nan 0.000 0.472 149 V N 6.581 126.534 119.914 0.065 0.000 2.334 149 V HA 0.447 4.568 4.120 0.003 0.000 0.281 149 V C -0.091 176.048 176.094 0.076 0.000 1.016 149 V CA -0.488 61.856 62.300 0.073 0.000 0.832 149 V CB 1.631 33.497 31.823 0.072 0.000 0.999 149 V HN 0.594 nan 8.190 nan 0.000 0.439 150 V N 3.698 123.661 119.914 0.082 0.000 2.581 150 V HA 0.953 5.074 4.120 0.003 0.000 0.303 150 V C 0.226 176.371 176.094 0.085 0.000 1.041 150 V CA -0.405 61.943 62.300 0.080 0.000 0.907 150 V CB 1.740 33.613 31.823 0.084 0.000 0.994 150 V HN 1.009 nan 8.190 nan 0.000 0.442 151 A N 2.870 125.736 122.820 0.076 0.000 2.549 151 A HA 0.901 5.222 4.320 0.003 0.000 0.297 151 A C -0.234 177.388 177.584 0.065 0.000 1.061 151 A CA -0.294 51.789 52.037 0.077 0.000 0.690 151 A CB 1.544 20.588 19.000 0.074 0.000 1.287 151 A HN 1.496 nan 8.150 nan 0.000 0.402 152 A N 0.800 123.666 122.820 0.077 0.000 2.477 152 A HA 0.517 4.838 4.320 0.003 0.000 0.246 152 A C 1.405 179.009 177.584 0.035 0.000 1.078 152 A CA 0.419 52.500 52.037 0.072 0.000 0.770 152 A CB -0.042 19.017 19.000 0.098 0.000 1.011 152 A HN 2.202 nan 8.150 nan 0.000 0.494 153 A N 2.319 125.148 122.820 0.016 0.000 1.972 153 A HA 0.431 4.752 4.320 0.003 0.000 0.219 153 A C 1.478 179.039 177.584 -0.038 0.000 1.169 153 A CA 1.815 53.830 52.037 -0.035 0.000 0.635 153 A CB -0.762 18.204 19.000 -0.057 0.000 0.810 153 A HN 2.802 nan 8.150 nan 0.000 0.446 154 G N -2.017 106.791 108.800 0.014 0.000 2.357 154 G HA2 0.109 4.071 3.960 0.003 0.000 0.643 154 G HA3 0.109 4.071 3.960 0.003 0.000 0.643 154 G C -0.895 174.051 174.900 0.077 0.000 1.358 154 G CA -0.218 44.895 45.100 0.021 0.000 0.986 154 G HN 0.202 nan 8.290 nan 0.000 0.620 155 N N 0.375 119.123 118.700 0.081 0.000 2.541 155 N HA 0.178 4.920 4.740 0.003 0.000 0.297 155 N C 0.681 176.260 175.510 0.114 0.000 1.503 155 N CA -0.271 52.879 53.050 0.167 0.000 0.919 155 N CB 1.138 39.671 38.487 0.077 0.000 1.305 155 N HN 0.550 nan 8.380 nan 0.000 0.501 156 E N 0.224 120.461 120.200 0.061 0.000 2.442 156 E HA 0.118 4.469 4.350 0.003 0.000 0.195 156 E C 1.372 177.998 176.600 0.045 0.000 1.030 156 E CA 0.041 56.462 56.400 0.034 0.000 0.869 156 E CB 0.308 30.005 29.700 -0.004 0.000 0.857 156 E HN 0.455 nan 8.360 nan 0.000 0.505 157 G N 1.640 110.473 108.800 0.055 0.000 2.601 157 G HA2 -0.311 3.650 3.960 0.003 0.000 0.252 157 G HA3 -0.311 3.650 3.960 0.003 0.000 0.252 157 G C 0.308 175.238 174.900 0.050 0.000 1.294 157 G CA 0.313 45.442 45.100 0.049 0.000 0.912 157 G HN 0.334 nan 8.290 nan 0.000 0.574 158 T N -3.022 111.585 114.554 0.088 0.000 2.918 158 T HA 0.659 5.010 4.350 0.003 0.000 0.283 158 T C 0.248 175.005 174.700 0.094 0.000 1.001 158 T CA 0.627 62.809 62.100 0.137 0.000 1.041 158 T CB 1.899 70.898 68.868 0.218 0.000 1.028 158 T HN 2.041 nan 8.240 nan 0.000 0.511 159 S N 0.925 116.687 115.700 0.103 0.000 2.397 159 S HA 0.542 5.013 4.470 0.003 0.000 0.190 159 S C 0.803 175.448 174.600 0.076 0.000 1.100 159 S CA 0.310 58.552 58.200 0.070 0.000 1.150 159 S CB -0.449 62.778 63.200 0.046 0.000 1.302 159 S HN 1.840 nan 8.310 nan 0.000 0.417 160 G N 3.714 112.553 108.800 0.066 0.000 2.815 160 G HA2 -0.347 3.614 3.960 0.003 0.000 0.326 160 G HA3 -0.347 3.614 3.960 0.003 0.000 0.326 160 G C 0.741 175.668 174.900 0.044 0.000 1.191 160 G CA 1.213 46.341 45.100 0.047 0.000 0.965 160 G HN 1.964 nan 8.290 nan 0.000 0.564 161 S N -0.704 115.023 115.700 0.045 0.000 2.960 161 S HA 0.602 5.073 4.470 0.003 0.000 0.256 161 S C 0.324 175.004 174.600 0.133 0.000 1.017 161 S CA 0.936 59.142 58.200 0.010 0.000 1.144 161 S CB 0.301 63.481 63.200 -0.033 0.000 1.109 161 S HN 1.954 nan 8.310 nan 0.000 0.638 162 S N 1.042 116.840 115.700 0.163 0.000 2.681 162 S HA 0.744 5.215 4.470 0.003 0.000 0.299 162 S C -0.062 174.610 174.600 0.121 0.000 1.113 162 S CA -0.593 57.698 58.200 0.152 0.000 1.013 162 S CB 1.482 64.721 63.200 0.064 0.000 1.076 162 S HN 0.237 nan 8.310 nan 0.000 0.534 163 S N 0.299 115.991 115.700 -0.013 0.000 2.562 163 S HA 0.354 4.825 4.470 0.003 0.000 0.281 163 S C 0.961 175.469 174.600 -0.154 0.000 1.333 163 S CA 0.095 58.177 58.200 -0.197 0.000 1.052 163 S CB 0.037 63.094 63.200 -0.239 0.000 0.884 163 S HN 0.989 nan 8.310 nan 0.000 0.506 164 T N 1.019 115.457 114.554 -0.193 0.000 3.145 164 T HA 0.267 4.619 4.350 0.003 0.000 0.281 164 T C 0.066 174.661 174.700 -0.175 0.000 1.003 164 T CA -0.339 61.679 62.100 -0.138 0.000 0.901 164 T CB -0.234 68.586 68.868 -0.080 0.000 1.112 164 T HN 0.320 nan 8.240 nan 0.000 0.535 165 V N 2.435 122.202 119.914 -0.244 0.000 2.585 165 V HA 0.528 4.650 4.120 0.003 0.000 0.296 165 V C 1.374 177.278 176.094 -0.317 0.000 1.035 165 V CA -0.000 62.147 62.300 -0.255 0.000 1.084 165 V CB 0.492 32.143 31.823 -0.287 0.000 0.953 165 V HN 0.634 nan 8.190 nan 0.000 0.483 166 G N 3.361 112.012 108.800 -0.248 0.000 2.535 166 G HA2 0.492 4.453 3.960 0.003 0.000 0.303 166 G HA3 0.492 4.453 3.960 0.003 0.000 0.303 166 G C -1.251 173.431 174.900 -0.364 0.000 1.237 166 G CA -0.459 44.480 45.100 -0.269 0.000 0.986 166 G HN 0.511 nan 8.290 nan 0.000 0.494 167 Y N -0.212 120.000 120.300 -0.146 0.000 2.387 167 Y HA 0.344 4.896 4.550 0.003 0.000 0.330 167 Y C -1.072 174.778 175.900 -0.082 0.000 1.133 167 Y CA -2.064 55.880 58.100 -0.260 0.000 1.152 167 Y CB 2.244 40.507 38.460 -0.328 0.000 1.215 167 Y HN 0.307 nan 8.280 nan 0.000 0.466 168 P HA -0.030 nan 4.420 nan 0.000 0.245 168 P C 0.830 178.117 177.300 -0.023 0.000 1.212 168 P CA 0.991 64.125 63.100 0.056 0.000 0.774 168 P CB 0.098 31.921 31.700 0.205 0.000 0.999 169 A N 1.324 124.110 122.820 -0.056 0.000 1.986 169 A HA -0.218 4.104 4.320 0.003 0.000 0.220 169 A C 2.352 179.854 177.584 -0.138 0.000 1.171 169 A CA 1.832 53.828 52.037 -0.068 0.000 0.640 169 A CB -1.189 17.764 19.000 -0.079 0.000 0.811 169 A HN 0.158 nan 8.150 nan 0.000 0.451 170 K N -1.662 118.544 120.400 -0.323 0.000 2.211 170 K HA -0.097 4.225 4.320 0.003 0.000 0.203 170 K C -0.480 176.037 176.600 -0.138 0.000 1.050 170 K CA 0.306 56.364 56.287 -0.382 0.000 0.945 170 K CB -0.189 31.802 32.500 -0.849 0.000 0.732 170 K HN 0.476 nan 8.250 nan 0.000 0.451 171 Y N 1.424 121.765 120.300 0.070 0.000 2.526 171 Y HA 0.031 4.582 4.550 0.002 0.000 0.330 171 Y C -1.453 174.462 175.900 0.025 0.000 1.156 171 Y CA -2.732 55.410 58.100 0.071 0.000 1.419 171 Y CB 0.202 38.709 38.460 0.079 0.000 1.250 171 Y HN 0.103 nan 8.280 nan 0.000 0.540 172 P HA -0.193 nan 4.420 nan 0.000 0.218 172 P C 1.101 178.446 177.300 0.076 0.000 1.146 172 P CA 1.956 65.112 63.100 0.093 0.000 0.813 172 P CB 0.128 31.869 31.700 0.067 0.000 0.778 173 S N -1.478 114.276 115.700 0.090 0.000 2.489 173 S HA 0.027 4.499 4.470 0.003 0.000 0.228 173 S C 0.970 175.614 174.600 0.073 0.000 0.995 173 S CA 0.074 58.310 58.200 0.061 0.000 0.934 173 S CB -0.974 62.249 63.200 0.039 0.000 0.771 173 S HN -0.066 nan 8.310 nan 0.000 0.522 174 V N 2.809 122.785 119.914 0.103 0.000 2.439 174 V HA 0.386 4.508 4.120 0.003 0.000 0.282 174 V C 0.126 176.257 176.094 0.061 0.000 1.039 174 V CA -0.927 61.428 62.300 0.092 0.000 0.913 174 V CB 1.186 33.082 31.823 0.123 0.000 0.983 174 V HN 0.388 nan 8.190 nan 0.000 0.460 175 I N 4.250 124.852 120.570 0.054 0.000 2.436 175 I HA 0.340 4.511 4.170 0.003 0.000 0.289 175 I C 0.789 176.926 176.117 0.033 0.000 1.083 175 I CA 0.236 61.561 61.300 0.041 0.000 1.372 175 I CB 0.855 38.884 38.000 0.049 0.000 1.408 175 I HN 0.731 nan 8.210 nan 0.000 0.516 176 A N 7.328 130.154 122.820 0.010 0.000 2.274 176 A HA 0.636 4.958 4.320 0.003 0.000 0.309 176 A C -0.397 177.188 177.584 0.000 0.000 1.226 176 A CA -0.415 51.617 52.037 -0.008 0.000 0.853 176 A CB 0.764 19.733 19.000 -0.052 0.000 1.146 176 A HN 0.493 nan 8.150 nan 0.000 0.518 177 V N 2.917 122.841 119.914 0.016 0.000 2.409 177 V HA 0.651 4.773 4.120 0.003 0.000 0.291 177 V C 0.887 176.996 176.094 0.026 0.000 1.020 177 V CA -0.067 62.251 62.300 0.031 0.000 0.848 177 V CB 1.288 33.149 31.823 0.062 0.000 0.990 177 V HN 1.121 nan 8.190 nan 0.000 0.430 178 G N 2.791 111.595 108.800 0.007 0.000 2.552 178 G HA2 0.791 4.752 3.960 0.003 0.000 0.318 178 G HA3 0.791 4.752 3.960 0.003 0.000 0.318 178 G C -0.631 174.276 174.900 0.012 0.000 1.240 178 G CA -0.286 44.809 45.100 -0.007 0.000 1.002 178 G HN 1.084 nan 8.290 nan 0.000 0.493 179 A N -0.986 121.825 122.820 -0.016 0.000 2.365 179 A HA 0.788 5.110 4.320 0.003 0.000 0.318 179 A C -0.214 177.328 177.584 -0.070 0.000 1.091 179 A CA -0.394 51.640 52.037 -0.005 0.000 0.763 179 A CB 1.632 20.684 19.000 0.087 0.000 1.248 179 A HN 1.903 nan 8.150 nan 0.000 0.442 180 V N -0.278 119.631 119.914 -0.008 0.000 3.046 180 V HA 0.842 4.964 4.120 0.003 0.000 0.316 180 V C -0.440 175.688 176.094 0.056 0.000 1.104 180 V CA -0.696 61.609 62.300 0.008 0.000 1.006 180 V CB 1.729 33.585 31.823 0.055 0.000 1.058 180 V HN 0.977 nan 8.190 nan 0.000 0.440 181 D N 0.935 121.363 120.400 0.048 0.000 2.507 181 D HA 0.304 4.945 4.640 0.003 0.000 0.280 181 D C 1.417 177.750 176.300 0.056 0.000 1.219 181 D CA 0.181 54.222 54.000 0.069 0.000 1.085 181 D CB 0.494 41.300 40.800 0.009 0.000 1.134 181 D HN 0.791 nan 8.370 nan 0.000 0.583 182 S N -1.339 114.287 115.700 -0.124 0.000 2.474 182 S HA -0.150 4.322 4.470 0.003 0.000 0.235 182 S C 1.514 176.073 174.600 -0.069 0.000 0.997 182 S CA 0.915 58.992 58.200 -0.206 0.000 0.949 182 S CB -0.949 61.911 63.200 -0.566 0.000 0.766 182 S HN 0.532 nan 8.310 nan 0.000 0.517 183 S N 1.029 116.700 115.700 -0.048 0.000 2.605 183 S HA 0.243 4.715 4.470 0.003 0.000 0.217 183 S C 0.423 175.024 174.600 0.002 0.000 0.958 183 S CA -0.057 58.128 58.200 -0.024 0.000 0.919 183 S CB -0.541 62.642 63.200 -0.028 0.000 0.780 183 S HN 0.419 nan 8.310 nan 0.000 0.507 184 N N 0.360 119.073 118.700 0.023 0.000 2.850 184 N HA -0.147 4.595 4.740 0.003 0.000 0.249 184 N C -0.328 175.220 175.510 0.064 0.000 1.060 184 N CA 1.287 54.359 53.050 0.038 0.000 0.825 184 N CB -1.389 37.107 38.487 0.015 0.000 1.132 184 N HN 0.688 nan 8.380 nan 0.000 0.564 185 Q N 1.034 120.869 119.800 0.059 0.000 2.230 185 Q HA 0.384 4.726 4.340 0.003 0.000 0.248 185 Q C 0.140 176.184 176.000 0.073 0.000 0.915 185 Q CA -0.507 55.352 55.803 0.094 0.000 0.900 185 Q CB 0.872 29.631 28.738 0.035 0.000 1.229 185 Q HN 0.282 nan 8.270 nan 0.000 0.439 186 R N 1.820 122.367 120.500 0.077 0.000 2.491 186 R HA 0.457 4.798 4.340 0.003 0.000 0.283 186 R C -0.868 175.315 176.300 -0.194 0.000 1.072 186 R CA 0.099 56.124 56.100 -0.125 0.000 1.048 186 R CB 0.342 30.422 30.300 -0.366 0.000 0.983 186 R HN 0.733 nan 8.270 nan 0.000 0.450 187 A N 3.092 125.718 122.820 -0.324 0.000 2.450 187 A HA 0.089 4.410 4.320 0.003 0.000 0.255 187 A C 1.359 178.607 177.584 -0.560 0.000 1.096 187 A CA 0.230 51.941 52.037 -0.544 0.000 0.778 187 A CB 0.517 18.872 19.000 -1.075 0.000 1.031 187 A HN 1.027 nan 8.150 nan 0.000 0.494 188 S N 2.220 117.718 115.700 -0.336 0.000 2.402 188 S HA -0.247 4.224 4.470 0.003 0.000 0.233 188 S C 1.316 175.845 174.600 -0.118 0.000 1.030 188 S CA 1.928 60.028 58.200 -0.166 0.000 1.003 188 S CB -0.851 62.328 63.200 -0.036 0.000 0.813 188 S HN 1.201 nan 8.310 nan 0.000 0.477 189 F N 1.780 121.731 119.950 0.002 0.000 2.661 189 F HA 0.459 4.988 4.527 0.003 0.000 0.298 189 F C 1.006 176.801 175.800 -0.009 0.000 1.137 189 F CA -0.421 57.578 58.000 -0.001 0.000 1.454 189 F CB -1.077 37.923 39.000 0.001 0.000 1.103 189 F HN 0.107 nan 8.300 nan 0.000 0.577 190 S N 1.200 116.724 115.700 -0.293 0.000 2.537 190 S HA 0.163 4.635 4.470 0.003 0.000 0.286 190 S C 0.522 175.093 174.600 -0.049 0.000 1.299 190 S CA -0.440 57.688 58.200 -0.120 0.000 1.067 190 S CB 0.082 63.128 63.200 -0.256 0.000 0.864 190 S HN 0.373 nan 8.310 nan 0.000 0.494 191 S N 2.528 118.214 115.700 -0.023 0.000 2.579 191 S HA 0.386 4.857 4.470 0.003 0.000 0.275 191 S C -0.026 174.472 174.600 -0.171 0.000 1.345 191 S CA -0.457 57.695 58.200 -0.080 0.000 1.031 191 S CB 0.710 63.859 63.200 -0.085 0.000 0.892 191 S HN 0.782 nan 8.310 nan 0.000 0.529 192 V N -0.536 119.225 119.914 -0.254 0.000 3.001 192 V HA 1.103 5.224 4.120 0.003 0.000 0.314 192 V C 0.117 175.730 176.094 -0.801 0.000 1.099 192 V CA -0.222 61.784 62.300 -0.490 0.000 0.989 192 V CB 1.268 32.813 31.823 -0.463 0.000 1.040 192 V HN 1.177 nan 8.190 nan 0.000 0.434 193 G N 1.707 109.740 108.800 -1.277 0.000 2.350 193 G HA2 0.362 4.324 3.960 0.003 0.000 0.304 193 G HA3 0.362 4.324 3.960 0.003 0.000 0.304 193 G C -2.724 171.682 174.900 -0.824 0.000 1.421 193 G CA 0.070 44.357 45.100 -1.355 0.000 0.934 193 G HN 0.609 nan 8.290 nan 0.000 0.632 194 P HA -0.038 nan 4.420 nan 0.000 0.223 194 P C 0.909 178.118 177.300 -0.152 0.000 1.144 194 P CA 1.214 64.207 63.100 -0.178 0.000 0.783 194 P CB 0.314 31.987 31.700 -0.045 0.000 0.771 195 E N -0.725 119.352 120.200 -0.204 0.000 2.358 195 E HA 0.008 4.360 4.350 0.003 0.000 0.195 195 E C 0.735 177.254 176.600 -0.135 0.000 1.010 195 E CA -0.117 56.194 56.400 -0.149 0.000 0.856 195 E CB -0.603 28.991 29.700 -0.178 0.000 0.795 195 E HN 0.127 nan 8.360 nan 0.000 0.504 196 L N 1.319 122.433 121.223 -0.180 0.000 2.525 196 L HA -0.072 4.269 4.340 0.003 0.000 0.278 196 L C 0.742 177.571 176.870 -0.067 0.000 1.218 196 L CA 0.976 55.736 54.840 -0.135 0.000 0.878 196 L CB 0.575 42.528 42.059 -0.178 0.000 1.127 196 L HN -0.021 nan 8.230 nan 0.000 0.492 197 D N 1.760 122.140 120.400 -0.033 0.000 2.856 197 D HA 0.192 4.834 4.640 0.003 0.000 0.283 197 D C -0.225 176.085 176.300 0.017 0.000 1.051 197 D CA 1.140 55.139 54.000 -0.002 0.000 0.965 197 D CB 0.741 41.546 40.800 0.007 0.000 1.201 197 D HN 0.351 nan 8.370 nan 0.000 0.474 198 V N -2.167 117.758 119.914 0.019 0.000 3.232 198 V HA 0.619 4.741 4.120 0.003 0.000 0.303 198 V C -1.199 174.915 176.094 0.033 0.000 1.311 198 V CA -1.006 61.315 62.300 0.035 0.000 1.061 198 V CB 2.696 34.545 31.823 0.044 0.000 1.085 198 V HN -0.182 nan 8.190 nan 0.000 0.447 199 M N 1.628 121.253 119.600 0.042 0.000 2.664 199 M HA 0.970 5.452 4.480 0.003 0.000 0.314 199 M C -0.175 176.141 176.300 0.026 0.000 1.200 199 M CA -0.370 54.952 55.300 0.037 0.000 0.916 199 M CB 1.761 34.397 32.600 0.060 0.000 1.717 199 M HN 1.384 nan 8.290 nan 0.000 0.470 200 A N 1.794 124.617 122.820 0.005 0.000 2.606 200 A HA 0.869 5.191 4.320 0.003 0.000 0.293 200 A C -2.886 174.626 177.584 -0.121 0.000 1.082 200 A CA -1.426 50.574 52.037 -0.062 0.000 0.685 200 A CB 1.327 20.311 19.000 -0.025 0.000 1.284 200 A HN 0.502 nan 8.150 nan 0.000 0.408 201 P HA 0.265 nan 4.420 nan 0.000 0.262 201 P C 0.707 177.940 177.300 -0.112 0.000 1.182 201 P CA 0.962 63.951 63.100 -0.186 0.000 0.761 201 P CB 0.697 32.159 31.700 -0.397 0.000 0.795 202 G N 1.646 110.509 108.800 0.105 0.000 4.385 202 G HA2 0.279 4.241 3.960 0.003 0.000 0.283 202 G HA3 0.279 4.241 3.960 0.003 0.000 0.283 202 G C -0.652 174.448 174.900 0.333 0.000 1.020 202 G CA 0.054 45.282 45.100 0.214 0.000 0.790 202 G HN 0.395 nan 8.290 nan 0.000 0.420 203 V N 0.594 120.712 119.914 0.339 0.000 2.540 203 V HA 0.558 4.679 4.120 0.003 0.000 0.302 203 V C 0.738 177.051 176.094 0.365 0.000 1.035 203 V CA -0.440 62.068 62.300 0.347 0.000 0.873 203 V CB 1.422 33.407 31.823 0.269 0.000 0.992 203 V HN 0.305 nan 8.190 nan 0.000 0.428 204 S N 3.895 119.771 115.700 0.294 0.000 3.628 204 S HA -0.129 4.343 4.470 0.003 0.000 0.373 204 S C 0.193 175.002 174.600 0.348 0.000 0.968 204 S CA 0.207 58.577 58.200 0.283 0.000 1.215 204 S CB -1.050 62.286 63.200 0.228 0.000 0.912 204 S HN 0.486 nan 8.310 nan 0.000 0.495 208 T N 1.312 115.664 114.554 -0.336 0.000 2.898 208 T HA 0.637 4.989 4.350 0.003 0.000 0.301 208 T C -0.138 174.412 174.700 -0.250 0.000 1.049 208 T CA -0.335 61.530 62.100 -0.393 0.000 1.095 208 T CB -0.007 68.457 68.868 -0.674 0.000 0.976 208 T HN 0.541 nan 8.240 nan 0.000 0.539 209 L N 2.508 123.637 121.223 -0.157 0.000 2.409 209 L HA 0.495 4.837 4.340 0.003 0.000 0.262 209 L C -2.329 174.568 176.870 0.046 0.000 0.992 209 L CA -2.941 51.883 54.840 -0.027 0.000 0.817 209 L CB 2.761 44.795 42.059 -0.041 0.000 1.350 209 L HN 0.480 nan 8.230 nan 0.000 0.411 210 P HA -0.000 nan 4.420 nan 0.000 0.267 210 P C 0.569 177.855 177.300 -0.023 0.000 1.201 210 P CA 0.686 63.816 63.100 0.051 0.000 0.775 210 P CB 0.578 32.307 31.700 0.049 0.000 0.854 211 G N 1.790 110.546 108.800 -0.074 0.000 2.171 211 G HA2 -0.296 3.665 3.960 0.003 0.000 0.238 211 G HA3 -0.296 3.665 3.960 0.003 0.000 0.238 211 G C 0.447 175.209 174.900 -0.229 0.000 1.039 211 G CA 0.205 45.233 45.100 -0.120 0.000 0.759 211 G HN 0.790 nan 8.290 nan 0.000 0.501 212 N N -1.245 117.169 118.700 -0.476 0.000 2.725 212 N HA -0.178 4.563 4.740 0.003 0.000 0.251 212 N C 0.380 175.622 175.510 -0.446 0.000 1.031 212 N CA 2.100 54.713 53.050 -0.729 0.000 0.720 212 N CB -0.715 37.524 38.487 -0.414 0.000 0.930 212 N HN 0.963 nan 8.380 nan 0.000 0.543 213 K N -0.004 120.159 120.400 -0.395 0.000 2.346 213 K HA 0.596 4.917 4.320 0.003 0.000 0.238 213 K C -0.925 175.307 176.600 -0.614 0.000 1.039 213 K CA -0.632 55.477 56.287 -0.297 0.000 0.861 213 K CB 1.257 33.690 32.500 -0.113 0.000 1.278 213 K HN 0.089 nan 8.250 nan 0.000 0.460 214 Y N -1.104 119.227 120.300 0.051 0.000 2.470 214 Y HA 0.552 5.104 4.550 0.003 0.000 0.341 214 Y C 0.071 175.959 175.900 -0.019 0.000 1.021 214 Y CA -0.840 57.263 58.100 0.004 0.000 1.025 214 Y CB 2.796 41.258 38.460 0.002 0.000 1.266 214 Y HN 0.774 nan 8.280 nan 0.000 0.448 215 G N 0.393 109.237 108.800 0.074 0.000 2.677 215 G HA2 0.708 4.670 3.960 0.003 0.000 0.291 215 G HA3 0.708 4.670 3.960 0.003 0.000 0.291 215 G C -1.936 172.987 174.900 0.038 0.000 1.435 215 G CA -0.770 44.338 45.100 0.013 0.000 0.826 215 G HN 0.761 nan 8.290 nan 0.000 0.491 216 A N -0.031 122.821 122.820 0.053 0.000 2.317 216 A HA 0.864 5.185 4.320 0.003 0.000 0.327 216 A C -1.493 176.171 177.584 0.133 0.000 1.178 216 A CA -0.490 51.638 52.037 0.151 0.000 0.817 216 A CB 0.926 20.025 19.000 0.165 0.000 1.189 216 A HN 0.611 nan 8.150 nan 0.000 0.489 217 Y N -0.110 120.220 120.300 0.050 0.000 2.605 217 Y HA 0.667 5.219 4.550 0.003 0.000 0.343 217 Y C 0.239 176.134 175.900 -0.010 0.000 1.036 217 Y CA -1.716 56.317 58.100 -0.112 0.000 1.065 217 Y CB 2.342 40.546 38.460 -0.427 0.000 1.288 217 Y HN 0.597 nan 8.280 nan 0.000 0.481 218 S N 0.216 115.981 115.700 0.109 0.000 2.532 218 S HA 0.895 5.366 4.470 0.003 0.000 0.299 218 S C -0.374 174.139 174.600 -0.145 0.000 1.105 218 S CA -0.531 57.718 58.200 0.082 0.000 1.018 218 S CB 1.863 65.125 63.200 0.105 0.000 1.021 218 S HN 1.069 nan 8.310 nan 0.000 0.483 219 G N 0.608 109.421 108.800 0.020 0.000 2.340 219 G HA2 0.326 4.288 3.960 0.003 0.000 0.298 219 G HA3 0.326 4.288 3.960 0.003 0.000 0.298 219 G C 0.308 175.356 174.900 0.248 0.000 1.498 219 G CA -0.106 44.953 45.100 -0.069 0.000 0.847 219 G HN 0.625 nan 8.290 nan 0.000 0.594 220 T N -1.571 113.156 114.554 0.288 0.000 2.977 220 T HA -0.034 4.317 4.350 0.003 0.000 0.271 220 T C 2.275 177.071 174.700 0.160 0.000 1.105 220 T CA 2.128 64.363 62.100 0.226 0.000 1.116 220 T CB -0.083 68.890 68.868 0.175 0.000 0.878 220 T HN 0.410 nan 8.240 nan 0.000 0.509 221 S N 1.409 117.193 115.700 0.140 0.000 2.402 221 S HA 0.046 4.518 4.470 0.003 0.000 0.229 221 S C 1.741 176.398 174.600 0.095 0.000 1.021 221 S CA 1.173 59.447 58.200 0.124 0.000 0.974 221 S CB -0.367 62.934 63.200 0.168 0.000 0.800 221 S HN 0.380 nan 8.310 nan 0.000 0.484 222 M N 0.810 120.491 119.600 0.134 0.000 2.447 222 M HA 0.268 4.749 4.480 0.003 0.000 0.264 222 M C 2.026 178.496 176.300 0.283 0.000 1.095 222 M CA 0.503 55.922 55.300 0.197 0.000 1.125 222 M CB -0.596 32.145 32.600 0.235 0.000 1.389 222 M HN 0.297 nan 8.290 nan 0.000 0.459 223 A N -1.040 121.919 122.820 0.232 0.000 1.854 223 A HA -0.099 4.222 4.320 0.003 0.000 0.214 223 A C 2.323 180.043 177.584 0.226 0.000 1.192 223 A CA 1.809 53.972 52.037 0.211 0.000 0.611 223 A CB -1.159 17.923 19.000 0.137 0.000 0.832 223 A HN 0.385 nan 8.150 nan 0.000 0.442 224 S N 0.138 115.937 115.700 0.164 0.000 2.368 224 S HA -0.141 4.331 4.470 0.003 0.000 0.226 224 S C -0.017 174.659 174.600 0.128 0.000 1.044 224 S CA 2.012 60.291 58.200 0.132 0.000 1.062 224 S CB -0.932 62.335 63.200 0.112 0.000 0.931 224 S HN 0.510 nan 8.310 nan 0.000 0.440 225 P HA -0.121 nan 4.420 nan 0.000 0.219 225 P C 0.550 177.851 177.300 0.001 0.000 1.146 225 P CA 1.475 64.594 63.100 0.033 0.000 0.808 225 P CB -0.337 31.349 31.700 -0.023 0.000 0.779 226 H N -0.608 118.486 119.070 0.040 0.000 2.387 226 H HA -0.056 4.502 4.556 0.003 0.000 0.299 226 H C 1.951 177.306 175.328 0.045 0.000 1.090 226 H CA 1.349 57.416 56.048 0.032 0.000 1.332 226 H CB -0.597 29.176 29.762 0.019 0.000 1.386 226 H HN -0.050 nan 8.280 nan 0.000 0.516 227 V N 0.037 120.053 119.914 0.170 0.000 2.649 227 V HA -0.076 4.046 4.120 0.003 0.000 0.248 227 V C 2.444 178.599 176.094 0.101 0.000 1.054 227 V CA 1.130 63.503 62.300 0.122 0.000 1.073 227 V CB -0.631 31.255 31.823 0.106 0.000 0.699 227 V HN 0.530 nan 8.190 nan 0.000 0.463 228 A N 1.050 123.925 122.820 0.093 0.000 1.877 228 A HA -0.078 4.243 4.320 0.003 0.000 0.216 228 A C 2.415 180.046 177.584 0.079 0.000 1.186 228 A CA 1.991 54.079 52.037 0.084 0.000 0.620 228 A CB -1.254 17.793 19.000 0.079 0.000 0.822 228 A HN 0.495 nan 8.150 nan 0.000 0.443 229 G N -0.566 108.272 108.800 0.064 0.000 2.418 229 G HA2 0.011 3.972 3.960 0.003 0.000 0.217 229 G HA3 0.011 3.972 3.960 0.003 0.000 0.217 229 G C 1.753 176.703 174.900 0.084 0.000 1.158 229 G CA 1.517 46.654 45.100 0.062 0.000 0.771 229 G HN 0.802 nan 8.290 nan 0.000 0.545 230 A N 1.408 124.283 122.820 0.092 0.000 1.883 230 A HA 0.144 4.465 4.320 0.003 0.000 0.217 230 A C 2.854 180.495 177.584 0.096 0.000 1.186 230 A CA 2.585 54.679 52.037 0.096 0.000 0.624 230 A CB -0.987 18.073 19.000 0.100 0.000 0.822 230 A HN 0.897 nan 8.150 nan 0.000 0.444 231 A N -0.377 122.503 122.820 0.099 0.000 1.940 231 A HA 0.120 4.442 4.320 0.003 0.000 0.219 231 A C 2.478 180.121 177.584 0.098 0.000 1.176 231 A CA 2.231 54.331 52.037 0.106 0.000 0.631 231 A CB -0.951 18.110 19.000 0.101 0.000 0.814 231 A HN 1.125 nan 8.150 nan 0.000 0.446 232 A N -0.372 122.501 122.820 0.089 0.000 1.930 232 A HA 0.030 4.352 4.320 0.003 0.000 0.217 232 A C 2.139 179.767 177.584 0.073 0.000 1.175 232 A CA 1.383 53.468 52.037 0.081 0.000 0.627 232 A CB -0.524 18.524 19.000 0.080 0.000 0.815 232 A HN 0.472 nan 8.150 nan 0.000 0.443 233 L N -0.544 120.727 121.223 0.079 0.000 2.093 233 L HA -0.139 4.202 4.340 0.003 0.000 0.208 233 L C 2.418 179.291 176.870 0.004 0.000 1.085 233 L CA 1.062 55.947 54.840 0.074 0.000 0.755 233 L CB -0.507 41.613 42.059 0.102 0.000 0.904 233 L HN 0.357 nan 8.230 nan 0.000 0.435 234 I N -0.284 120.299 120.570 0.021 0.000 2.226 234 I HA -0.306 3.866 4.170 0.003 0.000 0.245 234 I C 2.382 178.469 176.117 -0.050 0.000 1.100 234 I CA 1.389 62.685 61.300 -0.006 0.000 1.374 234 I CB -0.226 37.850 38.000 0.126 0.000 1.057 234 I HN 0.230 nan 8.210 nan 0.000 0.413 235 L N 0.415 121.653 121.223 0.026 0.000 2.201 235 L HA -0.161 4.181 4.340 0.003 0.000 0.212 235 L C 2.764 179.622 176.870 -0.020 0.000 1.105 235 L CA 1.422 56.279 54.840 0.028 0.000 0.775 235 L CB -0.508 41.595 42.059 0.073 0.000 0.913 235 L HN 0.370 nan 8.230 nan 0.000 0.440 236 S N -0.518 115.176 115.700 -0.011 0.000 2.423 236 S HA -0.223 4.249 4.470 0.003 0.000 0.231 236 S C 1.947 176.532 174.600 -0.024 0.000 1.014 236 S CA 1.071 59.288 58.200 0.029 0.000 0.965 236 S CB -0.129 63.135 63.200 0.106 0.000 0.785 236 S HN 0.395 nan 8.310 nan 0.000 0.495 237 K N 0.415 120.643 120.400 -0.287 0.000 2.211 237 K HA 0.051 4.372 4.320 0.003 0.000 0.201 237 K C 0.167 176.301 176.600 -0.776 0.000 1.052 237 K CA 0.575 56.427 56.287 -0.726 0.000 0.973 237 K CB 0.160 31.863 32.500 -1.329 0.000 0.766 237 K HN 0.426 nan 8.250 nan 0.000 0.466 238 H N 0.221 118.997 119.070 -0.491 0.000 2.336 238 H HA 0.197 4.755 4.556 0.002 0.000 0.230 238 H C -2.303 172.852 175.328 -0.289 0.000 1.426 238 H CA -1.896 53.772 56.048 -0.633 0.000 1.359 238 H CB 1.526 30.319 29.762 -1.615 0.000 1.555 238 H HN 0.164 nan 8.280 nan 0.000 0.512 239 P HA -0.152 nan 4.420 nan 0.000 0.221 239 P C 1.470 178.822 177.300 0.087 0.000 1.145 239 P CA 0.994 64.110 63.100 0.027 0.000 0.795 239 P CB 0.353 32.063 31.700 0.017 0.000 0.775 240 N N -2.139 116.629 118.700 0.113 0.000 2.446 240 N HA -0.106 4.635 4.740 0.003 0.000 0.179 240 N C 0.102 175.788 175.510 0.292 0.000 1.054 240 N CA 0.236 53.389 53.050 0.171 0.000 0.905 240 N CB -0.605 37.981 38.487 0.165 0.000 0.973 240 N HN 0.061 nan 8.380 nan 0.000 0.448 241 W N 3.590 124.917 121.300 0.044 0.000 2.264 241 W HA 0.138 4.799 4.660 0.002 0.000 0.331 241 W C 1.137 177.662 176.519 0.010 0.000 1.364 241 W CA -0.690 56.661 57.345 0.010 0.000 1.253 241 W CB -0.064 29.394 29.460 -0.003 0.000 1.215 241 W HN -0.035 nan 8.180 nan 0.000 0.561 242 T N 0.368 114.999 114.554 0.129 0.000 2.754 242 T HA 0.022 4.373 4.350 0.003 0.000 0.286 242 T C 1.412 176.150 174.700 0.064 0.000 0.997 242 T CA -0.156 61.985 62.100 0.069 0.000 0.982 242 T CB 0.734 69.606 68.868 0.007 0.000 1.027 242 T HN 0.477 nan 8.240 nan 0.000 0.529 243 N N 0.625 119.354 118.700 0.049 0.000 2.166 243 N HA -0.135 4.606 4.740 0.003 0.000 0.186 243 N C 1.558 177.078 175.510 0.015 0.000 1.019 243 N CA 1.809 54.887 53.050 0.047 0.000 0.856 243 N CB -1.620 36.891 38.487 0.040 0.000 0.993 243 N HN 0.655 nan 8.380 nan 0.000 0.426 244 T N 0.995 115.540 114.554 -0.016 0.000 2.915 244 T HA -0.053 4.299 4.350 0.003 0.000 0.269 244 T C 1.851 176.492 174.700 -0.099 0.000 1.071 244 T CA 1.028 63.101 62.100 -0.045 0.000 1.132 244 T CB -0.071 68.768 68.868 -0.049 0.000 0.878 244 T HN 0.395 nan 8.240 nan 0.000 0.479 245 Q N 0.110 119.817 119.800 -0.155 0.000 2.096 245 Q HA -0.008 4.334 4.340 0.003 0.000 0.197 245 Q C 2.552 178.390 176.000 -0.269 0.000 0.964 245 Q CA 0.869 56.462 55.803 -0.350 0.000 0.838 245 Q CB -0.188 28.177 28.738 -0.621 0.000 0.906 245 Q HN 0.335 nan 8.270 nan 0.000 0.444 246 V N 1.134 121.035 119.914 -0.021 0.000 2.295 246 V HA -0.299 3.823 4.120 0.003 0.000 0.246 246 V C 2.351 178.488 176.094 0.071 0.000 1.049 246 V CA 2.083 64.474 62.300 0.151 0.000 1.024 246 V CB -0.576 31.364 31.823 0.194 0.000 0.648 246 V HN 0.324 nan 8.190 nan 0.000 0.447 247 R N -0.026 120.490 120.500 0.026 0.000 2.073 247 R HA -0.148 4.194 4.340 0.003 0.000 0.234 247 R C 2.515 178.813 176.300 -0.003 0.000 1.134 247 R CA 1.896 58.008 56.100 0.021 0.000 0.952 247 R CB -0.352 29.956 30.300 0.014 0.000 0.850 247 R HN 0.488 nan 8.270 nan 0.000 0.433 248 S N 0.013 115.683 115.700 -0.049 0.000 2.383 248 S HA -0.153 4.319 4.470 0.003 0.000 0.229 248 S C 1.895 176.463 174.600 -0.053 0.000 1.030 248 S CA 1.540 59.701 58.200 -0.065 0.000 1.002 248 S CB -0.241 62.887 63.200 -0.120 0.000 0.829 248 S HN 0.397 nan 8.310 nan 0.000 0.467 249 S N 0.908 116.569 115.700 -0.064 0.000 2.368 249 S HA 0.079 4.550 4.470 0.003 0.000 0.224 249 S C 1.766 176.399 174.600 0.055 0.000 1.029 249 S CA 0.760 58.959 58.200 -0.003 0.000 0.988 249 S CB -0.348 62.893 63.200 0.068 0.000 0.838 249 S HN 0.412 nan 8.310 nan 0.000 0.462 250 L N 0.897 122.160 121.223 0.067 0.000 2.093 250 L HA -0.059 4.282 4.340 0.003 0.000 0.208 250 L C 2.544 179.447 176.870 0.055 0.000 1.085 250 L CA 1.346 56.229 54.840 0.072 0.000 0.755 250 L CB -0.388 41.717 42.059 0.076 0.000 0.904 250 L HN 0.381 nan 8.230 nan 0.000 0.435 251 E N -0.345 119.879 120.200 0.039 0.000 2.158 251 E HA -0.106 4.245 4.350 0.003 0.000 0.191 251 E C 1.215 177.838 176.600 0.039 0.000 0.982 251 E CA 0.549 56.971 56.400 0.037 0.000 0.823 251 E CB 0.085 29.800 29.700 0.026 0.000 0.766 251 E HN 0.430 nan 8.360 nan 0.000 0.468 252 N N 0.176 118.893 118.700 0.027 0.000 2.336 252 N HA -0.029 4.713 4.740 0.003 0.000 0.189 252 N C 0.570 176.101 175.510 0.035 0.000 1.113 252 N CA 0.716 53.781 53.050 0.025 0.000 0.858 252 N CB 0.779 39.267 38.487 0.001 0.000 0.970 252 N HN 0.120 nan 8.380 nan 0.000 0.471 253 T N -3.261 111.322 114.554 0.047 0.000 3.288 253 T HA 0.127 4.479 4.350 0.003 0.000 0.293 253 T C 0.521 175.255 174.700 0.058 0.000 1.008 253 T CA -0.587 61.544 62.100 0.052 0.000 0.929 253 T CB -0.522 68.382 68.868 0.059 0.000 1.152 253 T HN 0.039 nan 8.240 nan 0.000 0.517 254 T N 0.342 114.934 114.554 0.064 0.000 2.868 254 T HA 0.376 4.728 4.350 0.003 0.000 0.292 254 T C 0.109 174.855 174.700 0.077 0.000 1.028 254 T CA -0.356 61.785 62.100 0.068 0.000 1.059 254 T CB 0.855 69.767 68.868 0.073 0.000 0.991 254 T HN 0.101 nan 8.240 nan 0.000 0.531 255 T N 2.737 117.330 114.554 0.065 0.000 2.723 255 T HA 0.187 4.538 4.350 0.003 0.000 0.297 255 T C -0.448 174.299 174.700 0.078 0.000 0.925 255 T CA -0.252 61.889 62.100 0.068 0.000 1.030 255 T CB -0.510 68.383 68.868 0.041 0.000 0.905 255 T HN 0.570 nan 8.240 nan 0.000 0.502 256 Y N 5.179 125.467 120.300 -0.020 0.000 2.620 256 Y HA 0.269 4.821 4.550 0.003 0.000 0.330 256 Y C -0.114 175.728 175.900 -0.095 0.000 1.186 256 Y CA 0.207 58.283 58.100 -0.040 0.000 1.467 256 Y CB 0.120 38.559 38.460 -0.034 0.000 1.262 256 Y HN 0.528 nan 8.280 nan 0.000 0.550 257 L N 4.435 125.310 121.223 -0.579 0.000 2.343 257 L HA 0.623 4.965 4.340 0.003 0.000 0.264 257 L C 1.253 177.437 176.870 -1.142 0.000 1.050 257 L CA -0.924 53.510 54.840 -0.677 0.000 0.956 257 L CB 0.233 41.922 42.059 -0.617 0.000 1.576 257 L HN 0.770 nan 8.230 nan 0.000 0.521 258 G N -0.622 107.370 108.800 -1.346 0.000 2.196 258 G HA2 -0.144 3.818 3.960 0.003 0.000 0.448 258 G HA3 -0.144 3.818 3.960 0.003 0.000 0.448 258 G C -0.503 174.163 174.900 -0.391 0.000 1.369 258 G CA -0.045 44.590 45.100 -0.775 0.000 1.136 258 G HN 0.699 nan 8.290 nan 0.000 0.607 259 D N -1.327 119.156 120.400 0.137 0.000 2.488 259 D HA 0.164 4.806 4.640 0.003 0.000 0.238 259 D C 1.959 178.459 176.300 0.332 0.000 1.138 259 D CA 0.826 54.991 54.000 0.275 0.000 0.873 259 D CB 0.802 41.818 40.800 0.358 0.000 1.183 259 D HN 0.271 nan 8.370 nan 0.000 0.458 260 S N 3.010 118.843 115.700 0.221 0.000 2.469 260 S HA -0.216 4.256 4.470 0.003 0.000 0.238 260 S C 1.811 176.492 174.600 0.135 0.000 0.998 260 S CA 0.227 58.528 58.200 0.167 0.000 0.957 260 S CB -0.473 62.810 63.200 0.138 0.000 0.764 260 S HN 0.629 nan 8.310 nan 0.000 0.514 261 F N 1.141 121.079 119.950 -0.020 0.000 2.293 261 F HA 0.082 4.610 4.527 0.003 0.000 0.300 261 F C 1.536 177.052 175.800 -0.474 0.000 1.086 261 F CA 0.868 58.717 58.000 -0.252 0.000 1.375 261 F CB -0.046 38.760 39.000 -0.324 0.000 1.045 261 F HN 0.162 nan 8.300 nan 0.000 0.516 262 Y N -2.889 117.492 120.300 0.134 0.000 2.558 262 Y HA 0.087 4.639 4.550 0.003 0.000 0.273 262 Y C 0.842 176.505 175.900 -0.395 0.000 1.100 262 Y CA 0.595 58.587 58.100 -0.179 0.000 1.276 262 Y CB -0.254 38.011 38.460 -0.324 0.000 1.196 262 Y HN -0.045 nan 8.280 nan 0.000 0.527 263 Y N -0.611 119.729 120.300 0.066 0.000 2.557 263 Y HA 0.466 5.018 4.550 0.003 0.000 0.247 263 Y C 1.532 177.399 175.900 -0.055 0.000 1.164 263 Y CA -0.366 57.719 58.100 -0.025 0.000 1.218 263 Y CB 0.221 38.628 38.460 -0.088 0.000 1.210 263 Y HN 0.115 nan 8.280 nan 0.000 0.529 264 G N 1.274 110.121 108.800 0.079 0.000 2.582 264 G HA2 -0.432 3.529 3.960 0.003 0.000 0.288 264 G HA3 -0.432 3.529 3.960 0.003 0.000 0.288 264 G C 0.916 175.852 174.900 0.060 0.000 1.247 264 G CA 0.732 45.856 45.100 0.040 0.000 0.972 264 G HN 0.281 nan 8.290 nan 0.000 0.557 265 K N 1.542 121.977 120.400 0.058 0.000 2.365 265 K HA 0.445 4.767 4.320 0.003 0.000 0.199 265 K C 1.371 178.006 176.600 0.058 0.000 1.045 265 K CA 1.870 58.207 56.287 0.083 0.000 0.962 265 K CB -0.283 32.264 32.500 0.079 0.000 0.759 265 K HN 1.981 nan 8.250 nan 0.000 0.469 266 G N -0.224 108.595 108.800 0.032 0.000 2.331 266 G HA2 -0.087 3.874 3.960 0.003 0.000 0.479 266 G HA3 -0.087 3.874 3.960 0.003 0.000 0.479 266 G C -1.887 173.036 174.900 0.038 0.000 1.262 266 G CA -0.675 44.429 45.100 0.007 0.000 1.029 266 G HN 0.100 nan 8.290 nan 0.000 0.487 267 L N 1.415 122.656 121.223 0.031 0.000 2.380 267 L HA 0.712 5.054 4.340 0.003 0.000 0.273 267 L C 1.160 178.055 176.870 0.041 0.000 1.138 267 L CA -0.631 54.231 54.840 0.036 0.000 0.832 267 L CB 0.553 42.630 42.059 0.030 0.000 1.124 267 L HN 0.868 nan 8.230 nan 0.000 0.454 268 I N 1.759 122.355 120.570 0.043 0.000 2.779 268 I HA 0.304 4.476 4.170 0.003 0.000 0.285 268 I C -0.178 175.968 176.117 0.049 0.000 1.134 268 I CA -0.124 61.207 61.300 0.052 0.000 1.398 268 I CB 0.582 38.619 38.000 0.062 0.000 1.404 268 I HN 0.723 nan 8.210 nan 0.000 0.587 269 N N 4.928 123.659 118.700 0.053 0.000 2.617 269 N HA 0.132 4.873 4.740 0.003 0.000 0.263 269 N C 0.060 175.602 175.510 0.053 0.000 1.074 269 N CA -0.446 52.633 53.050 0.047 0.000 0.841 269 N CB 1.938 40.453 38.487 0.046 0.000 1.221 269 N HN 0.716 nan 8.380 nan 0.000 0.529 270 V N 3.628 123.572 119.914 0.051 0.000 2.626 270 V HA -0.152 3.969 4.120 0.003 0.000 0.252 270 V C 2.215 178.335 176.094 0.045 0.000 1.067 270 V CA 2.085 64.418 62.300 0.055 0.000 1.081 270 V CB -0.203 31.653 31.823 0.056 0.000 0.686 270 V HN 0.740 nan 8.190 nan 0.000 0.468 271 Q N -0.132 119.688 119.800 0.034 0.000 2.020 271 Q HA -0.178 4.163 4.340 0.003 0.000 0.202 271 Q C 2.220 178.245 176.000 0.042 0.000 0.982 271 Q CA 2.264 58.085 55.803 0.030 0.000 0.838 271 Q CB -0.374 28.378 28.738 0.025 0.000 0.899 271 Q HN 0.697 nan 8.270 nan 0.000 0.423 272 A N 0.611 123.461 122.820 0.050 0.000 1.898 272 A HA -0.039 4.282 4.320 0.003 0.000 0.216 272 A C 2.283 179.918 177.584 0.084 0.000 1.181 272 A CA 1.492 53.566 52.037 0.060 0.000 0.620 272 A CB -0.950 18.082 19.000 0.054 0.000 0.819 272 A HN 0.564 nan 8.150 nan 0.000 0.442 273 A N -0.028 122.846 122.820 0.090 0.000 1.940 273 A HA 0.126 4.447 4.320 0.003 0.000 0.219 273 A C 2.407 180.099 177.584 0.180 0.000 1.176 273 A CA 2.041 54.156 52.037 0.130 0.000 0.631 273 A CB -0.897 18.175 19.000 0.121 0.000 0.814 273 A HN 1.092 nan 8.150 nan 0.000 0.446 274 A N -1.998 120.887 122.820 0.109 0.000 2.119 274 A HA 0.202 4.524 4.320 0.003 0.000 0.217 274 A C 0.960 178.610 177.584 0.109 0.000 1.153 274 A CA 1.128 53.201 52.037 0.060 0.000 0.692 274 A CB -0.332 18.631 19.000 -0.062 0.000 0.799 274 A HN 0.657 nan 8.150 nan 0.000 0.458 275 Q N 0.000 119.880 119.800 0.133 0.000 2.315 275 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 275 Q CA 0.000 55.896 55.803 0.155 0.000 1.022 275 Q CB 0.000 28.879 28.738 0.234 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481