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 3mte_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLILKGTKTV DLSKDELTEI IGQFDRVHID LGTGDGRNIY KLAINDQNTF DATA SEQUENCE YIGIDPVKEN LFDISKKIIK KPSKGGLSNV VFVIAAAESL PFELKNIADS DATA SEQUENCE ISILFPWGTL LEYVIKPNRD ILSNVADLAK KEAHFEFVTT YSDSYEEAEI DATA SEQUENCE KKRGLPLLSK AYFLSEQYKA ELSNSGFRID DVKELDNEYV KQFNSLWAKR DATA SEQUENCE LAFGRKRSFF RVSGHVSKH 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 0.000 176.347 176.300 0.078 0.000 1.140 1 M CA 0.000 55.347 55.300 0.079 0.000 0.988 1 M CB 0.000 32.652 32.600 0.087 0.000 1.302 2 L N 6.255 127.528 121.223 0.082 0.000 2.295 2 L HA 0.729 5.068 4.340 -0.001 0.000 0.285 2 L C -0.345 176.590 176.870 0.107 0.000 1.035 2 L CA -0.771 54.121 54.840 0.087 0.000 0.806 2 L CB 1.537 43.645 42.059 0.082 0.000 1.214 2 L HN 0.707 nan 8.230 nan 0.000 0.426 3 I N 0.382 121.021 120.570 0.114 0.000 2.910 3 I HA 0.582 4.751 4.170 -0.001 0.000 0.310 3 I C -1.216 174.993 176.117 0.153 0.000 1.043 3 I CA -1.120 60.266 61.300 0.143 0.000 1.053 3 I CB 2.151 40.233 38.000 0.137 0.000 1.242 3 I HN 0.329 nan 8.210 nan 0.000 0.452 4 L N 3.808 125.152 121.223 0.201 0.000 2.272 4 L HA 0.516 4.855 4.340 -0.001 0.000 0.289 4 L C -0.755 176.228 176.870 0.189 0.000 1.032 4 L CA -0.116 54.850 54.840 0.209 0.000 0.810 4 L CB 0.751 42.974 42.059 0.274 0.000 1.205 4 L HN 0.505 nan 8.230 nan 0.000 0.422 5 K N 4.719 125.195 120.400 0.128 0.000 2.449 5 K HA 0.602 4.922 4.320 -0.001 0.000 0.257 5 K C 0.557 177.193 176.600 0.060 0.000 0.989 5 K CA 0.248 56.595 56.287 0.100 0.000 0.916 5 K CB 1.085 33.630 32.500 0.074 0.000 1.136 5 K HN 0.862 nan 8.250 nan 0.000 0.439 6 G N 2.749 111.593 108.800 0.072 0.000 2.574 6 G HA2 -0.421 3.539 3.960 -0.001 0.000 0.301 6 G HA3 -0.421 3.539 3.960 -0.001 0.000 0.301 6 G C 0.728 175.575 174.900 -0.089 0.000 1.166 6 G CA 0.909 46.012 45.100 0.006 0.000 0.971 6 G HN 0.549 nan 8.290 nan 0.000 0.542 7 T N -1.243 113.144 114.554 -0.277 0.000 3.105 7 T HA 0.478 4.828 4.350 -0.001 0.000 0.253 7 T C 0.663 175.161 174.700 -0.337 0.000 1.047 7 T CA 1.273 62.948 62.100 -0.708 0.000 0.944 7 T CB 0.315 68.574 68.868 -1.015 0.000 1.016 7 T HN 0.664 nan 8.240 nan 0.000 0.544 8 K N 1.613 121.945 120.400 -0.112 0.000 2.185 8 K HA 0.408 4.728 4.320 -0.001 0.000 0.269 8 K C -0.892 175.740 176.600 0.053 0.000 0.987 8 K CA -0.404 55.870 56.287 -0.022 0.000 0.865 8 K CB 1.171 33.661 32.500 -0.017 0.000 1.090 8 K HN -0.022 nan 8.250 nan 0.000 0.450 9 T N 2.909 117.507 114.554 0.074 0.000 2.832 9 T HA 0.296 4.646 4.350 -0.001 0.000 0.296 9 T C -0.760 173.982 174.700 0.071 0.000 0.968 9 T CA -0.393 61.762 62.100 0.092 0.000 1.107 9 T CB 0.914 69.840 68.868 0.097 0.000 0.916 9 T HN 0.297 nan 8.240 nan 0.000 0.517 10 V N 3.485 123.445 119.914 0.077 0.000 2.876 10 V HA 0.342 4.462 4.120 -0.001 0.000 0.312 10 V C -0.543 175.591 176.094 0.068 0.000 1.085 10 V CA -1.117 61.222 62.300 0.065 0.000 0.945 10 V CB 2.465 34.326 31.823 0.064 0.000 1.017 10 V HN 0.816 nan 8.190 nan 0.000 0.428 11 D N 2.601 123.035 120.400 0.057 0.000 2.345 11 D HA 0.461 5.101 4.640 -0.001 0.000 0.247 11 D C -0.656 175.679 176.300 0.059 0.000 1.108 11 D CA -0.018 54.016 54.000 0.057 0.000 0.894 11 D CB 2.133 42.960 40.800 0.046 0.000 1.203 11 D HN 0.238 nan 8.370 nan 0.000 0.430 12 L N 1.656 122.917 121.223 0.064 0.000 2.406 12 L HA 0.231 4.571 4.340 -0.001 0.000 0.272 12 L C -0.007 176.898 176.870 0.059 0.000 0.980 12 L CA -0.452 54.425 54.840 0.063 0.000 0.831 12 L CB 1.597 43.702 42.059 0.077 0.000 1.253 12 L HN 0.380 nan 8.230 nan 0.000 0.406 13 S N 2.963 118.692 115.700 0.048 0.000 2.645 13 S HA 0.320 4.789 4.470 -0.001 0.000 0.266 13 S C 1.047 175.676 174.600 0.048 0.000 1.258 13 S CA -0.103 58.124 58.200 0.046 0.000 0.990 13 S CB 1.340 64.561 63.200 0.035 0.000 0.967 13 S HN 0.677 nan 8.310 nan 0.000 0.556 14 K N 0.832 121.264 120.400 0.054 0.000 2.026 14 K HA -0.119 4.200 4.320 -0.001 0.000 0.208 14 K C 1.271 177.890 176.600 0.031 0.000 1.048 14 K CA 2.168 58.487 56.287 0.053 0.000 0.929 14 K CB -0.857 31.688 32.500 0.075 0.000 0.713 14 K HN 0.687 nan 8.250 nan 0.000 0.439 15 D N 0.498 120.914 120.400 0.026 0.000 2.144 15 D HA -0.135 4.504 4.640 -0.001 0.000 0.199 15 D C 1.722 178.026 176.300 0.007 0.000 0.984 15 D CA 1.154 55.162 54.000 0.014 0.000 0.834 15 D CB -0.112 40.696 40.800 0.013 0.000 0.955 15 D HN 0.433 nan 8.370 nan 0.000 0.465 16 E N -0.196 120.013 120.200 0.014 0.000 2.085 16 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 16 E C 2.005 178.605 176.600 -0.000 0.000 0.994 16 E CA 0.389 56.797 56.400 0.013 0.000 0.801 16 E CB -0.077 29.639 29.700 0.026 0.000 0.743 16 E HN 0.107 nan 8.360 nan 0.000 0.453 17 L N 0.802 122.027 121.223 0.004 0.000 2.017 17 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 17 L C 2.250 179.083 176.870 -0.063 0.000 1.073 17 L CA 1.938 56.766 54.840 -0.021 0.000 0.745 17 L CB -0.783 41.282 42.059 0.010 0.000 0.894 17 L HN 0.037 nan 8.230 nan 0.000 0.432 18 T N -0.402 114.132 114.554 -0.035 0.000 2.759 18 T HA -0.152 4.198 4.350 -0.001 0.000 0.269 18 T C 1.681 176.350 174.700 -0.052 0.000 1.042 18 T CA 1.545 63.621 62.100 -0.040 0.000 1.140 18 T CB -0.195 68.662 68.868 -0.017 0.000 0.864 18 T HN 0.363 nan 8.240 nan 0.000 0.455 19 E N 0.604 120.778 120.200 -0.043 0.000 2.152 19 E HA 0.075 4.425 4.350 -0.001 0.000 0.192 19 E C 2.192 178.755 176.600 -0.062 0.000 0.983 19 E CA 0.488 56.863 56.400 -0.043 0.000 0.818 19 E CB -0.274 29.410 29.700 -0.025 0.000 0.758 19 E HN 0.529 nan 8.360 nan 0.000 0.467 20 I N 0.661 121.177 120.570 -0.090 0.000 2.193 20 I HA -0.215 3.955 4.170 -0.001 0.000 0.240 20 I C 1.953 177.953 176.117 -0.195 0.000 1.084 20 I CA 0.522 61.741 61.300 -0.136 0.000 1.365 20 I CB -0.167 37.710 38.000 -0.204 0.000 1.064 20 I HN 0.042 nan 8.210 nan 0.000 0.410 21 I N 1.282 121.684 120.570 -0.280 0.000 2.335 21 I HA -0.204 3.966 4.170 -0.001 0.000 0.251 21 I C 2.625 178.725 176.117 -0.028 0.000 1.129 21 I CA 1.473 62.650 61.300 -0.205 0.000 1.402 21 I CB -2.098 35.808 38.000 -0.158 0.000 1.069 21 I HN 0.218 nan 8.210 nan 0.000 0.424 22 G N 0.131 108.899 108.800 -0.053 0.000 2.535 22 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.218 22 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.218 22 G C 1.364 176.218 174.900 -0.077 0.000 1.122 22 G CA 0.276 45.348 45.100 -0.046 0.000 0.769 22 G HN 0.373 nan 8.290 nan 0.000 0.549 23 Q N -0.663 119.060 119.800 -0.129 0.000 2.360 23 Q HA 0.267 4.606 4.340 -0.001 0.000 0.202 23 Q C -0.488 175.143 176.000 -0.615 0.000 0.915 23 Q CA 0.142 55.734 55.803 -0.352 0.000 0.943 23 Q CB 0.317 28.787 28.738 -0.447 0.000 1.064 23 Q HN 0.500 nan 8.270 nan 0.000 0.511 24 F N -0.731 119.196 119.950 -0.038 0.000 2.603 24 F HA 0.318 4.844 4.527 -0.001 0.000 0.317 24 F C 0.992 176.790 175.800 -0.003 0.000 1.066 24 F CA -0.974 57.029 58.000 0.005 0.000 0.941 24 F CB 1.524 40.558 39.000 0.057 0.000 1.291 24 F HN -0.245 nan 8.300 nan 0.000 0.472 25 D N 0.351 120.871 120.400 0.200 0.000 2.366 25 D HA 0.128 4.768 4.640 -0.001 0.000 0.205 25 D C 0.252 176.611 176.300 0.098 0.000 1.022 25 D CA 0.764 54.828 54.000 0.106 0.000 0.868 25 D CB 0.533 41.376 40.800 0.071 0.000 0.953 25 D HN 0.406 nan 8.370 nan 0.000 0.514 26 R N -0.182 120.392 120.500 0.123 0.000 2.698 26 R HA 0.591 4.930 4.340 -0.001 0.000 0.275 26 R C -1.309 175.024 176.300 0.055 0.000 1.001 26 R CA -0.684 55.458 56.100 0.070 0.000 0.896 26 R CB 3.025 33.350 30.300 0.042 0.000 1.218 26 R HN -0.249 nan 8.270 nan 0.000 0.462 27 V N 1.669 121.604 119.914 0.035 0.000 2.588 27 V HA 0.300 4.419 4.120 -0.001 0.000 0.304 27 V C -0.994 175.093 176.094 -0.012 0.000 1.042 27 V CA -0.806 61.511 62.300 0.028 0.000 0.877 27 V CB 1.644 33.512 31.823 0.075 0.000 0.996 27 V HN 0.716 nan 8.190 nan 0.000 0.425 28 H N 4.349 123.278 119.070 -0.234 0.000 2.469 28 H HA 0.716 5.272 4.556 -0.001 0.000 0.342 28 H C -1.011 174.282 175.328 -0.059 0.000 1.115 28 H CA -0.522 55.412 56.048 -0.190 0.000 1.204 28 H CB 1.436 30.942 29.762 -0.426 0.000 1.492 28 H HN 0.589 nan 8.280 nan 0.000 0.499 29 I N 4.010 124.298 120.570 -0.469 0.000 2.378 29 I HA 0.158 4.327 4.170 -0.001 0.000 0.291 29 I C -0.748 175.237 176.117 -0.220 0.000 0.992 29 I CA -0.648 60.539 61.300 -0.187 0.000 1.154 29 I CB 1.614 39.575 38.000 -0.065 0.000 1.315 29 I HN 0.662 nan 8.210 nan 0.000 0.448 30 D N 6.558 127.014 120.400 0.093 0.000 2.414 30 D HA 0.380 5.020 4.640 -0.001 0.000 0.232 30 D C -1.159 175.236 176.300 0.159 0.000 1.070 30 D CA -0.424 53.698 54.000 0.204 0.000 0.839 30 D CB 1.314 42.327 40.800 0.355 0.000 1.079 30 D HN 0.195 nan 8.370 nan 0.000 0.521 31 L N 3.708 125.009 121.223 0.129 0.000 2.289 31 L HA 0.646 4.985 4.340 -0.001 0.000 0.285 31 L C 0.920 177.841 176.870 0.085 0.000 1.049 31 L CA 0.442 55.342 54.840 0.101 0.000 0.804 31 L CB 1.107 43.217 42.059 0.085 0.000 1.195 31 L HN 0.662 nan 8.230 nan 0.000 0.428 32 G N 2.621 111.462 108.800 0.068 0.000 2.289 32 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.280 32 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.280 32 G C 0.680 175.606 174.900 0.044 0.000 1.089 32 G CA 0.545 45.666 45.100 0.036 0.000 0.939 32 G HN 0.900 nan 8.290 nan 0.000 0.499 33 T N -0.924 113.672 114.554 0.070 0.000 2.995 33 T HA 0.371 4.721 4.350 -0.001 0.000 0.269 33 T C 2.371 177.096 174.700 0.040 0.000 1.091 33 T CA 2.535 64.697 62.100 0.103 0.000 1.128 33 T CB -0.475 68.507 68.868 0.190 0.000 0.891 33 T HN 2.396 nan 8.240 nan 0.000 0.492 34 G N 1.592 110.373 108.800 -0.033 0.000 2.523 34 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.271 34 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.271 34 G C 0.419 175.248 174.900 -0.119 0.000 1.146 34 G CA 0.589 45.638 45.100 -0.085 0.000 0.961 34 G HN 0.580 nan 8.290 nan 0.000 0.549 35 D N 1.333 121.684 120.400 -0.081 0.000 2.355 35 D HA 0.371 5.011 4.640 -0.001 0.000 0.218 35 D C 1.951 178.175 176.300 -0.127 0.000 1.004 35 D CA 1.648 55.584 54.000 -0.107 0.000 0.880 35 D CB -0.360 40.409 40.800 -0.052 0.000 0.911 35 D HN 2.247 nan 8.370 nan 0.000 0.528 36 G N 0.635 109.391 108.800 -0.072 0.000 2.199 36 G HA2 -0.403 3.556 3.960 -0.001 0.000 0.254 36 G HA3 -0.403 3.556 3.960 -0.001 0.000 0.254 36 G C 1.335 176.350 174.900 0.192 0.000 0.982 36 G CA 0.292 45.410 45.100 0.029 0.000 0.632 36 G HN 0.414 nan 8.290 nan 0.000 0.529 37 R N 0.200 120.766 120.500 0.110 0.000 2.096 37 R HA -0.042 4.297 4.340 -0.001 0.000 0.235 37 R C 2.292 178.691 176.300 0.166 0.000 1.127 37 R CA 1.429 57.598 56.100 0.115 0.000 0.968 37 R CB -0.363 29.970 30.300 0.054 0.000 0.861 37 R HN 0.411 nan 8.270 nan 0.000 0.440 38 N N 1.086 119.891 118.700 0.174 0.000 2.084 38 N HA -0.136 4.603 4.740 -0.001 0.000 0.190 38 N C 1.864 177.454 175.510 0.133 0.000 1.030 38 N CA 1.231 54.402 53.050 0.202 0.000 0.849 38 N CB -0.197 38.443 38.487 0.255 0.000 1.012 38 N HN 0.202 nan 8.380 nan 0.000 0.423 39 I N -0.055 120.600 120.570 0.142 0.000 2.315 39 I HA -0.287 3.883 4.170 -0.001 0.000 0.248 39 I C 2.118 178.167 176.117 -0.114 0.000 1.117 39 I CA 0.812 62.113 61.300 0.003 0.000 1.404 39 I CB -0.186 37.912 38.000 0.162 0.000 1.071 39 I HN 0.123 nan 8.210 nan 0.000 0.419 40 Y N 1.827 122.108 120.300 -0.031 0.000 2.097 40 Y HA -0.359 4.191 4.550 -0.000 0.000 0.282 40 Y C 2.698 178.529 175.900 -0.116 0.000 1.152 40 Y CA 2.164 60.231 58.100 -0.056 0.000 1.136 40 Y CB -0.139 38.338 38.460 0.029 0.000 0.975 40 Y HN -0.028 nan 8.280 nan 0.000 0.498 41 K N 0.165 120.663 120.400 0.164 0.000 2.032 41 K HA -0.196 4.124 4.320 -0.001 0.000 0.209 41 K C 1.982 178.510 176.600 -0.121 0.000 1.048 41 K CA 1.947 58.269 56.287 0.057 0.000 0.927 41 K CB -0.406 32.133 32.500 0.066 0.000 0.712 41 K HN 0.435 nan 8.250 nan 0.000 0.441 42 L N 0.341 121.435 121.223 -0.214 0.000 2.083 42 L HA -0.161 4.178 4.340 -0.001 0.000 0.209 42 L C 2.641 179.161 176.870 -0.582 0.000 1.083 42 L CA 1.275 55.898 54.840 -0.362 0.000 0.752 42 L CB -0.521 41.276 42.059 -0.437 0.000 0.899 42 L HN 0.322 nan 8.230 nan 0.000 0.433 43 A N -0.238 122.109 122.820 -0.789 0.000 1.929 43 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 43 A C 2.155 179.557 177.584 -0.305 0.000 1.176 43 A CA 1.199 52.855 52.037 -0.635 0.000 0.628 43 A CB -0.484 18.151 19.000 -0.608 0.000 0.816 43 A HN 0.299 nan 8.150 nan 0.000 0.444 44 I N 0.038 120.405 120.570 -0.339 0.000 2.676 44 I HA -0.071 4.099 4.170 -0.001 0.000 0.259 44 I C 0.971 177.023 176.117 -0.109 0.000 1.194 44 I CA 1.026 62.187 61.300 -0.232 0.000 1.473 44 I CB -0.222 37.629 38.000 -0.248 0.000 1.096 44 I HN 0.197 nan 8.210 nan 0.000 0.443 45 N N 0.125 118.764 118.700 -0.102 0.000 2.236 45 N HA 0.034 4.773 4.740 -0.001 0.000 0.196 45 N C -0.238 175.262 175.510 -0.016 0.000 1.114 45 N CA 0.316 53.335 53.050 -0.051 0.000 0.859 45 N CB 0.296 38.750 38.487 -0.056 0.000 0.982 45 N HN 0.283 nan 8.380 nan 0.000 0.493 46 D N 0.225 120.628 120.400 0.005 0.000 2.846 46 D HA 0.121 4.760 4.640 -0.001 0.000 0.279 46 D C 0.274 176.652 176.300 0.131 0.000 1.222 46 D CA -0.138 53.915 54.000 0.089 0.000 0.769 46 D CB 0.153 41.061 40.800 0.180 0.000 1.299 46 D HN -0.115 nan 8.370 nan 0.000 0.537 47 Q N -0.087 119.767 119.800 0.090 0.000 2.482 47 Q HA 0.113 4.453 4.340 -0.001 0.000 0.209 47 Q C 0.708 176.832 176.000 0.207 0.000 0.961 47 Q CA 0.403 56.275 55.803 0.116 0.000 0.945 47 Q CB 0.397 29.180 28.738 0.075 0.000 1.012 47 Q HN 0.324 nan 8.270 nan 0.000 0.515 48 N N 0.252 119.065 118.700 0.189 0.000 2.280 48 N HA 0.026 4.765 4.740 -0.001 0.000 0.192 48 N C -0.229 175.448 175.510 0.279 0.000 1.109 48 N CA 0.378 53.575 53.050 0.244 0.000 0.855 48 N CB 0.895 39.468 38.487 0.142 0.000 0.974 48 N HN -0.000 nan 8.380 nan 0.000 0.482 49 T N 0.752 115.403 114.554 0.163 0.000 2.824 49 T HA 0.297 4.647 4.350 -0.001 0.000 0.280 49 T C -0.698 173.888 174.700 -0.190 0.000 0.995 49 T CA -0.486 61.607 62.100 -0.011 0.000 1.009 49 T CB 1.437 70.194 68.868 -0.185 0.000 0.955 49 T HN -0.054 nan 8.240 nan 0.000 0.452 50 F N 3.484 123.140 119.950 -0.490 0.000 2.411 50 F HA 0.478 5.004 4.527 -0.000 0.000 0.355 50 F C -0.994 174.565 175.800 -0.402 0.000 1.117 50 F CA -1.038 56.559 58.000 -0.671 0.000 1.139 50 F CB 0.303 38.867 39.000 -0.727 0.000 1.120 50 F HN 0.505 nan 8.300 nan 0.000 0.493 51 Y N 6.616 126.433 120.300 -0.806 0.000 2.328 51 Y HA 0.512 5.062 4.550 -0.000 0.000 0.337 51 Y C -0.157 175.390 175.900 -0.587 0.000 1.008 51 Y CA -0.603 57.221 58.100 -0.459 0.000 1.129 51 Y CB 1.201 39.465 38.460 -0.327 0.000 1.185 51 Y HN 0.339 nan 8.280 nan 0.000 0.476 52 I N 3.407 123.915 120.570 -0.103 0.000 2.382 52 I HA 0.421 4.591 4.170 -0.001 0.000 0.286 52 I C 0.352 176.520 176.117 0.085 0.000 1.002 52 I CA -0.545 60.726 61.300 -0.050 0.000 1.135 52 I CB 1.455 39.493 38.000 0.063 0.000 1.288 52 I HN 0.752 nan 8.210 nan 0.000 0.448 53 G N 7.415 116.292 108.800 0.128 0.000 2.343 53 G HA2 0.716 4.676 3.960 -0.001 0.000 0.319 53 G HA3 0.716 4.676 3.960 -0.001 0.000 0.319 53 G C -0.629 174.457 174.900 0.310 0.000 1.126 53 G CA -0.410 44.880 45.100 0.317 0.000 0.889 53 G HN 0.491 nan 8.290 nan 0.000 0.457 54 I N 2.106 122.800 120.570 0.206 0.000 2.378 54 I HA 0.422 4.592 4.170 -0.001 0.000 0.291 54 I C -0.876 175.305 176.117 0.107 0.000 0.992 54 I CA -0.581 60.809 61.300 0.151 0.000 1.154 54 I CB 2.099 40.167 38.000 0.113 0.000 1.315 54 I HN 0.308 nan 8.210 nan 0.000 0.448 55 D N 7.736 128.182 120.400 0.077 0.000 2.803 55 D HA 0.233 4.873 4.640 -0.001 0.000 0.218 55 D C -2.349 173.958 176.300 0.011 0.000 1.245 55 D CA -1.267 52.746 54.000 0.022 0.000 0.821 55 D CB 3.635 44.418 40.800 -0.029 0.000 1.626 55 D HN 0.132 nan 8.370 nan 0.000 0.487 56 P HA 0.016 nan 4.420 nan 0.000 0.229 56 P C 0.552 177.834 177.300 -0.031 0.000 1.160 56 P CA 0.283 63.382 63.100 -0.001 0.000 0.777 56 P CB 0.597 32.299 31.700 0.003 0.000 0.814 57 V N 3.244 123.117 119.914 -0.068 0.000 2.304 57 V HA 0.100 4.219 4.120 -0.001 0.000 0.269 57 V C 1.952 177.943 176.094 -0.171 0.000 1.036 57 V CA -0.445 61.787 62.300 -0.114 0.000 0.840 57 V CB 0.651 32.395 31.823 -0.133 0.000 1.036 57 V HN 0.121 nan 8.190 nan 0.000 0.466 58 K N 2.862 123.162 120.400 -0.168 0.000 2.148 58 K HA -0.163 4.157 4.320 -0.001 0.000 0.204 58 K C 1.250 177.472 176.600 -0.630 0.000 1.050 58 K CA 1.516 57.676 56.287 -0.211 0.000 0.942 58 K CB 0.183 32.678 32.500 -0.009 0.000 0.724 58 K HN 0.503 nan 8.250 nan 0.000 0.446 59 E N 1.370 121.096 120.200 -0.791 0.000 2.153 59 E HA -0.125 4.224 4.350 -0.001 0.000 0.194 59 E C 1.605 177.764 176.600 -0.735 0.000 0.988 59 E CA 1.226 56.901 56.400 -1.207 0.000 0.811 59 E CB -0.171 29.160 29.700 -0.616 0.000 0.746 59 E HN 0.405 nan 8.360 nan 0.000 0.466 60 N N -0.148 118.294 118.700 -0.430 0.000 2.453 60 N HA -0.081 4.659 4.740 -0.001 0.000 0.183 60 N C 1.233 176.592 175.510 -0.251 0.000 1.041 60 N CA 0.719 53.605 53.050 -0.273 0.000 0.900 60 N CB 0.089 38.448 38.487 -0.213 0.000 0.961 60 N HN 0.233 nan 8.380 nan 0.000 0.443 61 L N -0.738 120.301 121.223 -0.306 0.000 2.585 61 L HA 0.156 4.495 4.340 -0.001 0.000 0.226 61 L C 1.348 178.193 176.870 -0.042 0.000 1.113 61 L CA -0.173 54.492 54.840 -0.292 0.000 0.876 61 L CB -0.074 41.712 42.059 -0.455 0.000 1.072 61 L HN -0.110 nan 8.230 nan 0.000 0.468 62 F N 1.108 120.996 119.950 -0.103 0.000 2.065 62 F HA -0.281 4.245 4.527 -0.001 0.000 0.298 62 F C 2.300 178.083 175.800 -0.029 0.000 1.112 62 F CA 1.287 59.260 58.000 -0.046 0.000 1.212 62 F CB -0.820 38.162 39.000 -0.030 0.000 0.975 62 F HN 0.175 nan 8.300 nan 0.000 0.476 63 D N 0.018 120.515 120.400 0.162 0.000 2.104 63 D HA -0.162 4.478 4.640 -0.001 0.000 0.194 63 D C 2.491 178.825 176.300 0.057 0.000 0.994 63 D CA 1.071 55.117 54.000 0.077 0.000 0.830 63 D CB -0.283 40.535 40.800 0.029 0.000 0.959 63 D HN 0.093 nan 8.370 nan 0.000 0.452 64 I N 0.299 120.897 120.570 0.047 0.000 2.439 64 I HA -0.130 4.040 4.170 -0.001 0.000 0.251 64 I C 2.403 178.665 176.117 0.243 0.000 1.139 64 I CA 0.705 62.065 61.300 0.100 0.000 1.438 64 I CB -0.972 37.091 38.000 0.105 0.000 1.085 64 I HN -0.063 nan 8.210 nan 0.000 0.427 65 S N 0.843 116.680 115.700 0.228 0.000 2.382 65 S HA -0.184 4.285 4.470 -0.001 0.000 0.228 65 S C 1.987 176.712 174.600 0.208 0.000 1.027 65 S CA 1.334 59.730 58.200 0.328 0.000 0.991 65 S CB -0.014 63.363 63.200 0.296 0.000 0.823 65 S HN 0.366 nan 8.310 nan 0.000 0.469 66 K N 0.746 121.226 120.400 0.132 0.000 2.147 66 K HA -0.075 4.244 4.320 -0.001 0.000 0.205 66 K C 2.289 178.943 176.600 0.091 0.000 1.049 66 K CA 1.293 57.626 56.287 0.077 0.000 0.936 66 K CB -0.109 32.412 32.500 0.035 0.000 0.722 66 K HN 0.327 nan 8.250 nan 0.000 0.446 67 K N 1.507 121.974 120.400 0.112 0.000 2.031 67 K HA -0.085 4.234 4.320 -0.001 0.000 0.205 67 K C 2.100 178.811 176.600 0.185 0.000 1.049 67 K CA 1.198 57.556 56.287 0.119 0.000 0.939 67 K CB -0.050 32.490 32.500 0.066 0.000 0.717 67 K HN 0.216 nan 8.250 nan 0.000 0.438 68 I N -1.329 119.383 120.570 0.237 0.000 2.493 68 I HA -0.117 4.053 4.170 -0.001 0.000 0.254 68 I C 2.015 178.205 176.117 0.122 0.000 1.160 68 I CA 1.136 62.555 61.300 0.199 0.000 1.445 68 I CB -0.252 37.843 38.000 0.159 0.000 1.086 68 I HN 0.089 nan 8.210 nan 0.000 0.433 69 I N 0.949 121.589 120.570 0.117 0.000 3.564 69 I HA 0.018 4.187 4.170 -0.001 0.000 0.294 69 I C 1.142 177.303 176.117 0.073 0.000 1.289 69 I CA 0.182 61.535 61.300 0.088 0.000 1.325 69 I CB -0.104 37.946 38.000 0.083 0.000 1.039 69 I HN 0.210 nan 8.210 nan 0.000 0.474 70 K N 1.070 121.518 120.400 0.079 0.000 2.140 70 K HA 0.162 4.482 4.320 -0.001 0.000 0.237 70 K C 0.262 176.899 176.600 0.061 0.000 1.045 70 K CA -0.659 55.666 56.287 0.064 0.000 0.896 70 K CB 0.445 32.985 32.500 0.065 0.000 1.122 70 K HN -0.103 nan 8.250 nan 0.000 0.503 71 K N 1.383 121.813 120.400 0.050 0.000 2.414 71 K HA 0.002 4.321 4.320 -0.001 0.000 0.272 71 K C -1.888 174.743 176.600 0.052 0.000 0.993 71 K CA -1.158 55.156 56.287 0.046 0.000 0.964 71 K CB 0.269 32.791 32.500 0.037 0.000 0.925 71 K HN 0.295 nan 8.250 nan 0.000 0.487 72 P HA -0.197 nan 4.420 nan 0.000 0.216 72 P C 1.173 178.502 177.300 0.048 0.000 1.150 72 P CA 1.555 64.683 63.100 0.048 0.000 0.843 72 P CB 0.108 31.831 31.700 0.040 0.000 0.787 73 S N -1.110 114.614 115.700 0.040 0.000 2.500 73 S HA -0.089 4.381 4.470 -0.001 0.000 0.239 73 S C 1.362 175.986 174.600 0.040 0.000 0.989 73 S CA 0.960 59.181 58.200 0.036 0.000 0.951 73 S CB -0.797 62.420 63.200 0.028 0.000 0.759 73 S HN 0.205 nan 8.310 nan 0.000 0.523 74 K N 0.370 120.798 120.400 0.047 0.000 2.537 74 K HA 0.360 4.679 4.320 -0.001 0.000 0.206 74 K C 0.813 177.453 176.600 0.067 0.000 1.041 74 K CA 0.266 56.582 56.287 0.048 0.000 1.090 74 K CB 0.615 33.139 32.500 0.040 0.000 0.833 74 K HN 0.462 nan 8.250 nan 0.000 0.493 75 G N 0.859 109.713 108.800 0.091 0.000 2.176 75 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.232 75 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.232 75 G C 0.378 175.402 174.900 0.206 0.000 0.986 75 G CA -0.317 44.875 45.100 0.153 0.000 0.643 75 G HN 0.457 nan 8.290 nan 0.000 0.522 76 G N -0.377 108.501 108.800 0.130 0.000 2.503 76 G HA2 0.618 4.577 3.960 -0.001 0.000 0.257 76 G HA3 0.618 4.577 3.960 -0.001 0.000 0.257 76 G C 0.051 174.986 174.900 0.059 0.000 1.214 76 G CA -0.359 44.810 45.100 0.115 0.000 0.839 76 G HN 0.667 nan 8.290 nan 0.000 0.559 77 L N 0.257 121.491 121.223 0.019 0.000 2.333 77 L HA 0.396 4.735 4.340 -0.001 0.000 0.269 77 L C 0.696 177.569 176.870 0.005 0.000 1.010 77 L CA -0.815 53.990 54.840 -0.058 0.000 0.818 77 L CB 2.434 44.360 42.059 -0.221 0.000 1.306 77 L HN 0.538 nan 8.230 nan 0.000 0.430 78 S N -0.178 115.552 115.700 0.050 0.000 2.559 78 S HA 0.056 4.526 4.470 -0.001 0.000 0.226 78 S C 0.537 175.284 174.600 0.244 0.000 1.000 78 S CA -0.319 57.975 58.200 0.157 0.000 0.948 78 S CB -0.165 63.152 63.200 0.195 0.000 0.870 78 S HN 0.776 nan 8.310 nan 0.000 0.497 79 N N 0.759 119.475 118.700 0.026 0.000 2.433 79 N HA 0.186 4.926 4.740 -0.001 0.000 0.270 79 N C -0.762 174.380 175.510 -0.614 0.000 1.354 79 N CA -0.113 52.800 53.050 -0.229 0.000 0.889 79 N CB 0.340 38.717 38.487 -0.183 0.000 1.285 79 N HN 0.040 nan 8.380 nan 0.000 0.503 80 V N 0.100 119.692 119.914 -0.536 0.000 2.760 80 V HA 0.577 4.697 4.120 -0.001 0.000 0.309 80 V C -0.688 175.049 176.094 -0.595 0.000 1.077 80 V CA -0.800 61.091 62.300 -0.683 0.000 0.910 80 V CB 2.291 33.781 31.823 -0.555 0.000 1.008 80 V HN -0.029 nan 8.190 nan 0.000 0.424 81 V N 4.090 123.618 119.914 -0.643 0.000 2.760 81 V HA 0.573 4.692 4.120 -0.001 0.000 0.309 81 V C -1.314 174.559 176.094 -0.368 0.000 1.077 81 V CA -0.564 61.549 62.300 -0.313 0.000 0.910 81 V CB 2.134 33.987 31.823 0.050 0.000 1.008 81 V HN 0.671 nan 8.190 nan 0.000 0.424 82 F N 3.173 123.159 119.950 0.060 0.000 2.411 82 F HA 0.596 5.123 4.527 -0.000 0.000 0.352 82 F C 0.164 176.013 175.800 0.081 0.000 1.123 82 F CA -0.851 57.191 58.000 0.069 0.000 1.044 82 F CB 1.733 40.779 39.000 0.077 0.000 1.135 82 F HN 0.126 nan 8.300 nan 0.000 0.461 83 V N 5.376 125.449 119.914 0.266 0.000 2.394 83 V HA 0.321 4.441 4.120 -0.001 0.000 0.282 83 V C 0.108 176.295 176.094 0.154 0.000 1.031 83 V CA -0.703 61.705 62.300 0.180 0.000 0.881 83 V CB 1.498 33.407 31.823 0.143 0.000 0.982 83 V HN 0.356 nan 8.190 nan 0.000 0.451 84 I N 5.069 125.715 120.570 0.126 0.000 2.281 84 I HA 0.679 4.849 4.170 -0.001 0.000 0.293 84 I C 0.457 176.619 176.117 0.076 0.000 1.085 84 I CA 0.310 61.664 61.300 0.091 0.000 1.257 84 I CB 0.096 38.147 38.000 0.085 0.000 1.430 84 I HN 0.779 nan 8.210 nan 0.000 0.489 85 A N 4.906 127.766 122.820 0.068 0.000 2.601 85 A HA 0.931 5.251 4.320 -0.001 0.000 0.291 85 A C -1.241 176.377 177.584 0.055 0.000 1.075 85 A CA -0.483 51.591 52.037 0.062 0.000 0.671 85 A CB 1.516 20.559 19.000 0.071 0.000 1.277 85 A HN 0.641 nan 8.150 nan 0.000 0.417 86 A N -0.403 122.450 122.820 0.054 0.000 2.350 86 A HA 0.794 5.113 4.320 -0.001 0.000 0.318 86 A C 1.102 178.725 177.584 0.065 0.000 1.132 86 A CA 0.152 52.225 52.037 0.060 0.000 0.811 86 A CB 0.864 19.900 19.000 0.060 0.000 1.313 86 A HN 2.362 nan 8.150 nan 0.000 0.454 87 A N -0.055 122.816 122.820 0.086 0.000 2.024 87 A HA -0.096 4.224 4.320 -0.001 0.000 0.220 87 A C 1.451 179.042 177.584 0.012 0.000 1.164 87 A CA 2.233 54.309 52.037 0.066 0.000 0.643 87 A CB -0.527 18.549 19.000 0.126 0.000 0.806 87 A HN 0.850 nan 8.150 nan 0.000 0.451 88 E N 0.193 120.413 120.200 0.033 0.000 2.347 88 E HA -0.010 4.339 4.350 -0.001 0.000 0.196 88 E C 0.395 176.998 176.600 0.005 0.000 1.008 88 E CA 0.936 57.330 56.400 -0.009 0.000 0.852 88 E CB 0.051 29.773 29.700 0.036 0.000 0.783 88 E HN 0.625 nan 8.360 nan 0.000 0.505 89 S N -0.108 115.608 115.700 0.027 0.000 2.440 89 S HA 0.344 4.814 4.470 -0.001 0.000 0.142 89 S C -0.429 174.200 174.600 0.048 0.000 1.578 89 S CA -0.732 57.489 58.200 0.036 0.000 1.260 89 S CB -0.414 62.810 63.200 0.039 0.000 1.407 89 S HN -0.031 nan 8.310 nan 0.000 0.392 90 L N 1.947 123.198 121.223 0.047 0.000 2.371 90 L HA 0.487 4.827 4.340 -0.001 0.000 0.272 90 L C -2.176 174.737 176.870 0.072 0.000 1.124 90 L CA -1.981 52.892 54.840 0.054 0.000 0.816 90 L CB 0.093 42.177 42.059 0.041 0.000 1.129 90 L HN 0.246 nan 8.230 nan 0.000 0.448 91 P HA -0.010 nan 4.420 nan 0.000 0.271 91 P C 0.308 177.682 177.300 0.125 0.000 1.220 91 P CA -0.154 63.011 63.100 0.108 0.000 0.768 91 P CB 0.384 32.142 31.700 0.096 0.000 0.848 92 F N 2.753 122.716 119.950 0.022 0.000 2.250 92 F HA -0.221 4.305 4.527 -0.001 0.000 0.301 92 F C 1.698 177.507 175.800 0.015 0.000 1.077 92 F CA 1.598 59.607 58.000 0.016 0.000 1.348 92 F CB -0.005 39.002 39.000 0.011 0.000 1.040 92 F HN 0.319 nan 8.300 nan 0.000 0.509 93 E N 0.312 120.623 120.200 0.185 0.000 2.209 93 E HA -0.166 4.183 4.350 -0.001 0.000 0.196 93 E C 1.864 178.468 176.600 0.007 0.000 0.993 93 E CA 1.127 57.591 56.400 0.108 0.000 0.819 93 E CB -0.298 29.467 29.700 0.108 0.000 0.745 93 E HN 0.469 nan 8.360 nan 0.000 0.477 94 L N 0.342 121.555 121.223 -0.018 0.000 2.592 94 L HA 0.096 4.436 4.340 -0.001 0.000 0.227 94 L C 0.347 177.159 176.870 -0.096 0.000 1.127 94 L CA -0.068 54.755 54.840 -0.028 0.000 0.884 94 L CB -0.037 42.029 42.059 0.011 0.000 1.065 94 L HN -0.084 nan 8.230 nan 0.000 0.457 95 K N 1.543 121.814 120.400 -0.215 0.000 2.451 95 K HA -0.076 4.243 4.320 -0.001 0.000 0.280 95 K C 0.543 177.015 176.600 -0.213 0.000 1.020 95 K CA 0.212 56.330 56.287 -0.282 0.000 1.008 95 K CB 0.141 32.303 32.500 -0.563 0.000 0.917 95 K HN -0.002 nan 8.250 nan 0.000 0.478 96 N N 2.125 120.715 118.700 -0.183 0.000 2.754 96 N HA -0.195 4.545 4.740 -0.001 0.000 0.248 96 N C 0.098 175.540 175.510 -0.113 0.000 1.093 96 N CA 1.119 54.053 53.050 -0.192 0.000 0.699 96 N CB -1.229 37.112 38.487 -0.244 0.000 1.016 96 N HN 0.690 nan 8.380 nan 0.000 0.552 97 I N -4.591 115.938 120.570 -0.069 0.000 4.139 97 I HA 0.517 4.686 4.170 -0.001 0.000 0.320 97 I C 0.754 176.868 176.117 -0.004 0.000 1.290 97 I CA -0.056 61.224 61.300 -0.033 0.000 1.253 97 I CB 0.383 38.373 38.000 -0.017 0.000 1.122 97 I HN 0.240 nan 8.210 nan 0.000 0.421 98 A N 1.749 124.570 122.820 0.001 0.000 2.301 98 A HA 0.303 4.622 4.320 -0.001 0.000 0.298 98 A C 0.413 178.023 177.584 0.043 0.000 1.185 98 A CA -0.391 51.656 52.037 0.017 0.000 0.830 98 A CB 0.245 19.247 19.000 0.003 0.000 1.112 98 A HN 0.328 nan 8.150 nan 0.000 0.508 99 D N 0.700 121.132 120.400 0.054 0.000 2.289 99 D HA 0.006 4.646 4.640 -0.001 0.000 0.207 99 D C 0.402 176.786 176.300 0.140 0.000 0.966 99 D CA 1.640 55.693 54.000 0.088 0.000 0.868 99 D CB 0.245 41.090 40.800 0.075 0.000 0.943 99 D HN 0.636 nan 8.370 nan 0.000 0.514 100 S N -0.236 115.541 115.700 0.129 0.000 2.550 100 S HA 0.648 5.118 4.470 -0.001 0.000 0.270 100 S C -0.862 173.727 174.600 -0.020 0.000 1.145 100 S CA -0.922 57.403 58.200 0.207 0.000 0.852 100 S CB 2.145 65.575 63.200 0.383 0.000 1.119 100 S HN 0.014 nan 8.310 nan 0.000 0.465 101 I N 1.748 122.358 120.570 0.067 0.000 2.686 101 I HA 0.643 4.812 4.170 -0.001 0.000 0.295 101 I C -0.586 175.637 176.117 0.177 0.000 1.114 101 I CA -0.661 60.617 61.300 -0.036 0.000 1.038 101 I CB 2.669 40.768 38.000 0.164 0.000 1.238 101 I HN 0.933 nan 8.210 nan 0.000 0.420 102 S N 5.512 121.318 115.700 0.177 0.000 2.548 102 S HA 0.802 5.271 4.470 -0.001 0.000 0.286 102 S C -0.950 173.830 174.600 0.300 0.000 1.098 102 S CA -0.745 57.661 58.200 0.343 0.000 0.930 102 S CB 2.138 65.608 63.200 0.450 0.000 1.070 102 S HN 0.479 nan 8.310 nan 0.000 0.480 103 I N 2.235 123.005 120.570 0.334 0.000 2.439 103 I HA 0.367 4.536 4.170 -0.001 0.000 0.283 103 I C -1.274 174.887 176.117 0.074 0.000 1.023 103 I CA -0.600 60.798 61.300 0.164 0.000 1.100 103 I CB 1.509 39.515 38.000 0.009 0.000 1.238 103 I HN 0.489 nan 8.210 nan 0.000 0.445 104 L N 6.902 128.120 121.223 -0.008 0.000 2.325 104 L HA 0.502 4.842 4.340 -0.001 0.000 0.281 104 L C -0.598 176.210 176.870 -0.103 0.000 1.004 104 L CA -0.847 53.833 54.840 -0.267 0.000 0.823 104 L CB 0.959 42.852 42.059 -0.276 0.000 1.236 104 L HN 0.503 nan 8.230 nan 0.000 0.415 105 F N 2.116 122.157 119.950 0.152 0.000 2.943 105 F HA -0.182 4.345 4.527 -0.000 0.000 0.258 105 F C -1.853 174.143 175.800 0.325 0.000 0.995 105 F CA -0.583 57.605 58.000 0.314 0.000 0.896 105 F CB -1.994 37.227 39.000 0.368 0.000 0.821 105 F HN 0.339 nan 8.300 nan 0.000 0.828 106 P HA 0.068 nan 4.420 nan 0.000 0.272 106 P C 0.168 177.687 177.300 0.366 0.000 1.240 106 P CA -0.047 63.175 63.100 0.204 0.000 0.791 106 P CB 1.416 33.163 31.700 0.078 0.000 0.978 107 W N -0.541 120.708 121.300 -0.085 0.000 3.038 107 W HA 0.389 5.049 4.660 -0.001 0.000 0.347 107 W C 0.485 176.926 176.519 -0.130 0.000 1.219 107 W CA 0.638 57.934 57.345 -0.081 0.000 1.142 107 W CB 2.074 31.427 29.460 -0.179 0.000 1.484 107 W HN 0.853 nan 8.180 nan 0.000 0.586 108 G N 1.036 109.660 108.800 -0.294 0.000 2.611 108 G HA2 -0.423 3.536 3.960 -0.001 0.000 0.301 108 G HA3 -0.423 3.536 3.960 -0.001 0.000 0.301 108 G C 0.915 175.630 174.900 -0.309 0.000 1.233 108 G CA 2.167 47.122 45.100 -0.242 0.000 0.993 108 G HN 1.026 nan 8.290 nan 0.000 0.553 109 T N -1.155 113.203 114.554 -0.327 0.000 2.821 109 T HA 0.047 4.396 4.350 -0.001 0.000 0.267 109 T C 2.507 176.649 174.700 -0.930 0.000 1.046 109 T CA 2.283 64.009 62.100 -0.624 0.000 1.139 109 T CB -0.167 68.370 68.868 -0.553 0.000 0.871 109 T HN 1.106 nan 8.240 nan 0.000 0.454 110 L N 0.809 121.749 121.223 -0.470 0.000 2.083 110 L HA 0.167 4.506 4.340 -0.001 0.000 0.209 110 L C 2.286 179.044 176.870 -0.187 0.000 1.083 110 L CA 1.369 56.067 54.840 -0.236 0.000 0.752 110 L CB -1.116 40.908 42.059 -0.059 0.000 0.899 110 L HN 0.328 nan 8.230 nan 0.000 0.433 111 L N -0.365 120.748 121.223 -0.183 0.000 2.012 111 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 111 L C 2.403 179.200 176.870 -0.122 0.000 1.073 111 L CA 1.811 56.580 54.840 -0.119 0.000 0.748 111 L CB -0.882 41.075 42.059 -0.170 0.000 0.891 111 L HN 0.326 nan 8.230 nan 0.000 0.431 112 E N -0.730 119.336 120.200 -0.224 0.000 2.077 112 E HA -0.227 4.123 4.350 -0.001 0.000 0.193 112 E C 2.261 178.864 176.600 0.005 0.000 0.989 112 E CA 1.423 57.737 56.400 -0.143 0.000 0.800 112 E CB -0.790 28.783 29.700 -0.213 0.000 0.746 112 E HN 0.549 nan 8.360 nan 0.000 0.452 113 Y N 0.840 121.113 120.300 -0.045 0.000 2.224 113 Y HA -0.124 4.425 4.550 -0.000 0.000 0.289 113 Y C 2.540 178.395 175.900 -0.075 0.000 1.146 113 Y CA 0.197 58.263 58.100 -0.057 0.000 1.182 113 Y CB -1.035 37.377 38.460 -0.081 0.000 0.983 113 Y HN -0.138 nan 8.280 nan 0.000 0.524 114 V N 0.695 120.639 119.914 0.049 0.000 2.346 114 V HA -0.223 3.897 4.120 -0.001 0.000 0.244 114 V C 2.195 178.438 176.094 0.248 0.000 1.037 114 V CA 1.942 64.221 62.300 -0.035 0.000 1.029 114 V CB -0.652 31.069 31.823 -0.170 0.000 0.663 114 V HN 0.489 nan 8.190 nan 0.000 0.454 115 I N -1.881 118.843 120.570 0.258 0.000 2.852 115 I HA 0.022 4.192 4.170 -0.001 0.000 0.264 115 I C 2.323 178.689 176.117 0.414 0.000 1.179 115 I CA 1.241 62.772 61.300 0.385 0.000 1.480 115 I CB -0.461 37.641 38.000 0.169 0.000 1.111 115 I HN 0.142 nan 8.210 nan 0.000 0.441 116 K N 2.461 123.022 120.400 0.268 0.000 1.991 116 K HA -0.012 4.307 4.320 -0.001 0.000 0.212 116 K C -1.259 175.506 176.600 0.275 0.000 1.049 116 K CA 1.150 57.575 56.287 0.229 0.000 0.932 116 K CB -1.071 31.515 32.500 0.143 0.000 0.717 116 K HN 0.363 nan 8.250 nan 0.000 0.441 117 P HA 0.054 nan 4.420 nan 0.000 0.281 117 P C -1.303 176.050 177.300 0.088 0.000 1.281 117 P CA -0.423 62.768 63.100 0.151 0.000 0.811 117 P CB 0.502 32.227 31.700 0.042 0.000 1.154 118 N N 0.995 119.748 118.700 0.087 0.000 2.437 118 N HA 0.085 4.824 4.740 -0.001 0.000 0.243 118 N C 1.017 176.504 175.510 -0.038 0.000 1.041 118 N CA -0.141 52.927 53.050 0.030 0.000 0.940 118 N CB 0.287 38.787 38.487 0.022 0.000 1.133 118 N HN 0.234 nan 8.380 nan 0.000 0.506 119 R N 1.959 122.441 120.500 -0.030 0.000 2.115 119 R HA -0.069 4.271 4.340 -0.001 0.000 0.230 119 R C 0.485 176.760 176.300 -0.042 0.000 1.111 119 R CA 0.964 57.045 56.100 -0.031 0.000 0.976 119 R CB 0.218 30.502 30.300 -0.027 0.000 0.870 119 R HN 0.554 nan 8.270 nan 0.000 0.445 120 D N 0.886 121.246 120.400 -0.065 0.000 2.097 120 D HA -0.122 4.517 4.640 -0.001 0.000 0.197 120 D C 1.969 178.204 176.300 -0.107 0.000 0.984 120 D CA 0.952 54.907 54.000 -0.075 0.000 0.826 120 D CB -0.038 40.714 40.800 -0.080 0.000 0.973 120 D HN 0.071 nan 8.370 nan 0.000 0.460 121 I N 1.081 121.533 120.570 -0.197 0.000 2.179 121 I HA -0.185 3.985 4.170 -0.001 0.000 0.242 121 I C 2.595 178.647 176.117 -0.109 0.000 1.088 121 I CA 0.761 61.907 61.300 -0.258 0.000 1.357 121 I CB -1.002 36.639 38.000 -0.598 0.000 1.051 121 I HN 0.051 nan 8.210 nan 0.000 0.409 122 L N 0.043 121.231 121.223 -0.058 0.000 2.131 122 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 122 L C 2.607 179.603 176.870 0.210 0.000 1.092 122 L CA 0.960 55.848 54.840 0.081 0.000 0.759 122 L CB -0.520 41.565 42.059 0.043 0.000 0.903 122 L HN 0.200 nan 8.230 nan 0.000 0.435 123 S N 0.104 115.848 115.700 0.073 0.000 2.368 123 S HA -0.146 4.324 4.470 -0.001 0.000 0.225 123 S C 1.692 176.296 174.600 0.007 0.000 1.030 123 S CA 1.262 59.471 58.200 0.015 0.000 0.999 123 S CB -0.286 62.903 63.200 -0.019 0.000 0.844 123 S HN 0.479 nan 8.310 nan 0.000 0.459 124 N N 1.176 119.881 118.700 0.009 0.000 2.188 124 N HA -0.018 4.722 4.740 -0.001 0.000 0.184 124 N C 1.722 177.253 175.510 0.036 0.000 1.018 124 N CA 0.775 53.830 53.050 0.008 0.000 0.858 124 N CB -0.589 37.891 38.487 -0.011 0.000 0.989 124 N HN 0.218 nan 8.380 nan 0.000 0.426 125 V N 1.641 121.606 119.914 0.084 0.000 2.343 125 V HA -0.165 3.955 4.120 -0.001 0.000 0.247 125 V C 2.433 178.629 176.094 0.171 0.000 1.051 125 V CA 1.740 64.133 62.300 0.155 0.000 1.036 125 V CB -0.972 30.981 31.823 0.217 0.000 0.654 125 V HN 0.271 nan 8.190 nan 0.000 0.451 126 A N -0.252 122.625 122.820 0.095 0.000 1.972 126 A HA -0.251 4.068 4.320 -0.001 0.000 0.219 126 A C 1.903 179.475 177.584 -0.021 0.000 1.169 126 A CA 1.908 53.803 52.037 -0.236 0.000 0.635 126 A CB -0.583 17.991 19.000 -0.711 0.000 0.810 126 A HN 0.534 nan 8.150 nan 0.000 0.446 127 D N -0.018 120.400 120.400 0.030 0.000 2.310 127 D HA -0.062 4.578 4.640 -0.001 0.000 0.212 127 D C 1.656 177.956 176.300 0.000 0.000 0.965 127 D CA 0.622 54.665 54.000 0.072 0.000 0.879 127 D CB -0.198 40.605 40.800 0.004 0.000 0.921 127 D HN 0.510 nan 8.370 nan 0.000 0.510 128 L N -0.080 121.153 121.223 0.017 0.000 2.376 128 L HA 0.065 4.405 4.340 -0.001 0.000 0.219 128 L C 1.155 178.028 176.870 0.004 0.000 1.133 128 L CA 0.074 54.913 54.840 -0.003 0.000 0.816 128 L CB -0.262 41.814 42.059 0.030 0.000 0.933 128 L HN -0.094 nan 8.230 nan 0.000 0.449 129 A N 0.202 123.055 122.820 0.055 0.000 2.312 129 A HA 0.466 4.785 4.320 -0.001 0.000 0.328 129 A C 0.001 177.602 177.584 0.030 0.000 1.158 129 A CA -0.614 51.465 52.037 0.071 0.000 0.821 129 A CB 0.674 19.738 19.000 0.107 0.000 1.170 129 A HN 0.060 nan 8.150 nan 0.000 0.490 130 K N 0.884 121.295 120.400 0.018 0.000 2.180 130 K HA 0.138 4.457 4.320 -0.001 0.000 0.251 130 K C 0.269 176.938 176.600 0.115 0.000 1.014 130 K CA -0.337 55.943 56.287 -0.012 0.000 0.913 130 K CB 0.476 32.980 32.500 0.007 0.000 1.008 130 K HN 0.697 nan 8.250 nan 0.000 0.490 131 K N 2.051 122.503 120.400 0.087 0.000 2.484 131 K HA -0.152 4.168 4.320 -0.001 0.000 0.280 131 K C -0.426 176.244 176.600 0.117 0.000 1.013 131 K CA 0.559 56.939 56.287 0.156 0.000 1.029 131 K CB 0.275 32.827 32.500 0.086 0.000 0.902 131 K HN 0.521 nan 8.250 nan 0.000 0.481 132 E N -0.353 119.917 120.200 0.116 0.000 2.971 132 E HA -0.238 4.111 4.350 -0.001 0.000 0.278 132 E C -0.437 176.299 176.600 0.227 0.000 1.009 132 E CA 1.168 57.642 56.400 0.124 0.000 0.862 132 E CB -2.038 27.680 29.700 0.030 0.000 1.436 132 E HN 0.750 nan 8.360 nan 0.000 0.434 133 A N 0.945 123.893 122.820 0.213 0.000 2.520 133 A HA 0.047 4.367 4.320 -0.001 0.000 0.235 133 A C 0.516 178.299 177.584 0.332 0.000 1.065 133 A CA 0.294 52.478 52.037 0.246 0.000 0.764 133 A CB 0.144 19.250 19.000 0.178 0.000 1.002 133 A HN 0.330 nan 8.150 nan 0.000 0.502 134 H N 1.069 120.254 119.070 0.193 0.000 2.652 134 H HA 0.451 5.006 4.556 -0.001 0.000 0.349 134 H C -0.865 174.509 175.328 0.077 0.000 1.099 134 H CA 0.515 56.544 56.048 -0.032 0.000 1.417 134 H CB 0.515 30.254 29.762 -0.038 0.000 1.457 134 H HN 0.574 nan 8.280 nan 0.000 0.568 135 F N 1.990 121.561 119.950 -0.631 0.000 2.588 135 F HA 0.495 5.021 4.527 -0.001 0.000 0.314 135 F C -1.459 173.977 175.800 -0.607 0.000 1.069 135 F CA -1.060 56.704 58.000 -0.393 0.000 0.931 135 F CB 1.551 40.416 39.000 -0.226 0.000 1.260 135 F HN 0.545 nan 8.300 nan 0.000 0.465 136 E N 2.221 122.309 120.200 -0.187 0.000 2.304 136 E HA 0.518 4.868 4.350 -0.001 0.000 0.277 136 E C -2.346 174.308 176.600 0.090 0.000 0.898 136 E CA -0.801 55.462 56.400 -0.228 0.000 0.764 136 E CB 2.098 31.792 29.700 -0.011 0.000 1.216 136 E HN 0.444 nan 8.360 nan 0.000 0.419 137 F N 1.666 121.666 119.950 0.084 0.000 2.482 137 F HA 0.491 5.018 4.527 -0.000 0.000 0.331 137 F C -0.377 175.382 175.800 -0.069 0.000 1.115 137 F CA -1.458 56.553 58.000 0.020 0.000 0.955 137 F CB 2.051 41.069 39.000 0.029 0.000 1.136 137 F HN 0.293 nan 8.300 nan 0.000 0.452 138 V N 2.333 122.275 119.914 0.046 0.000 2.483 138 V HA 0.726 4.846 4.120 -0.001 0.000 0.297 138 V C -0.249 175.799 176.094 -0.076 0.000 1.027 138 V CA -0.411 61.833 62.300 -0.094 0.000 0.855 138 V CB 1.840 33.473 31.823 -0.316 0.000 0.995 138 V HN 0.860 nan 8.190 nan 0.000 0.424 139 T N 2.624 117.269 114.554 0.151 0.000 2.894 139 T HA 0.580 4.930 4.350 -0.001 0.000 0.309 139 T C -0.564 174.400 174.700 0.440 0.000 1.208 139 T CA -0.062 62.229 62.100 0.318 0.000 1.016 139 T CB 2.195 71.222 68.868 0.264 0.000 1.192 139 T HN 0.810 nan 8.240 nan 0.000 0.491 140 T N 1.076 115.870 114.554 0.401 0.000 2.876 140 T HA 0.745 5.095 4.350 -0.001 0.000 0.277 140 T C -0.993 173.828 174.700 0.202 0.000 0.997 140 T CA -0.551 61.604 62.100 0.091 0.000 0.966 140 T CB 0.324 68.886 68.868 -0.510 0.000 1.312 140 T HN 0.545 nan 8.240 nan 0.000 0.598 141 Y N -0.214 120.190 120.300 0.173 0.000 2.403 141 Y HA 0.712 5.261 4.550 -0.001 0.000 0.323 141 Y C 0.620 176.556 175.900 0.061 0.000 1.226 141 Y CA -1.250 56.903 58.100 0.088 0.000 1.235 141 Y CB 0.353 38.839 38.460 0.043 0.000 1.248 141 Y HN 0.426 nan 8.280 nan 0.000 0.489 142 S N 0.656 116.384 115.700 0.045 0.000 2.548 142 S HA 0.128 4.598 4.470 -0.001 0.000 0.277 142 S C -0.230 174.468 174.600 0.164 0.000 1.315 142 S CA -0.588 57.538 58.200 -0.124 0.000 1.050 142 S CB -0.195 62.786 63.200 -0.364 0.000 0.918 142 S HN 0.762 nan 8.310 nan 0.000 0.497 143 D N 2.660 123.190 120.400 0.217 0.000 2.525 143 D HA 0.232 4.872 4.640 -0.001 0.000 0.229 143 D C 1.056 177.406 176.300 0.082 0.000 1.202 143 D CA -0.261 53.866 54.000 0.211 0.000 0.828 143 D CB 0.157 41.098 40.800 0.236 0.000 1.008 143 D HN 0.325 nan 8.370 nan 0.000 0.493 144 S N -0.384 115.296 115.700 -0.033 0.000 2.383 144 S HA -0.036 4.433 4.470 -0.001 0.000 0.227 144 S C -0.001 174.357 174.600 -0.403 0.000 1.026 144 S CA 0.715 58.761 58.200 -0.257 0.000 0.981 144 S CB -0.219 62.716 63.200 -0.442 0.000 0.818 144 S HN 0.378 nan 8.310 nan 0.000 0.472 145 Y N 1.132 121.443 120.300 0.019 0.000 2.509 145 Y HA 0.485 5.034 4.550 -0.001 0.000 0.341 145 Y C 0.498 176.401 175.900 0.006 0.000 1.038 145 Y CA -1.411 56.691 58.100 0.004 0.000 1.089 145 Y CB 0.843 39.291 38.460 -0.020 0.000 1.241 145 Y HN -0.034 nan 8.280 nan 0.000 0.468 146 E N 0.671 120.971 120.200 0.167 0.000 2.312 146 E HA 0.104 4.453 4.350 -0.001 0.000 0.259 146 E C 0.388 177.013 176.600 0.041 0.000 1.122 146 E CA -0.427 56.022 56.400 0.081 0.000 0.922 146 E CB 0.874 30.608 29.700 0.057 0.000 1.109 146 E HN 0.757 nan 8.360 nan 0.000 0.442 147 E N 0.709 120.903 120.200 -0.010 0.000 2.070 147 E HA -0.292 4.057 4.350 -0.001 0.000 0.197 147 E C 1.915 178.489 176.600 -0.044 0.000 1.004 147 E CA 1.491 57.861 56.400 -0.050 0.000 0.805 147 E CB -0.168 29.491 29.700 -0.068 0.000 0.744 147 E HN 0.580 nan 8.360 nan 0.000 0.451 148 A N 1.214 124.018 122.820 -0.028 0.000 1.908 148 A HA -0.280 4.040 4.320 -0.001 0.000 0.218 148 A C 2.038 179.594 177.584 -0.047 0.000 1.181 148 A CA 1.850 53.867 52.037 -0.032 0.000 0.627 148 A CB -0.461 18.528 19.000 -0.018 0.000 0.818 148 A HN 0.270 nan 8.150 nan 0.000 0.445 149 E N -0.697 119.480 120.200 -0.038 0.000 2.158 149 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 149 E C 1.825 178.314 176.600 -0.184 0.000 0.982 149 E CA 0.518 56.862 56.400 -0.094 0.000 0.823 149 E CB -0.070 29.607 29.700 -0.038 0.000 0.766 149 E HN 0.477 nan 8.360 nan 0.000 0.468 150 I N 1.871 122.372 120.570 -0.116 0.000 2.151 150 I HA -0.329 3.841 4.170 -0.001 0.000 0.243 150 I C 2.144 178.176 176.117 -0.141 0.000 1.080 150 I CA 1.651 62.871 61.300 -0.133 0.000 1.339 150 I CB -0.840 37.113 38.000 -0.078 0.000 1.039 150 I HN 0.160 nan 8.210 nan 0.000 0.409 151 K N 0.400 120.734 120.400 -0.109 0.000 2.025 151 K HA -0.211 4.109 4.320 -0.001 0.000 0.207 151 K C 2.117 178.660 176.600 -0.096 0.000 1.049 151 K CA 1.214 57.446 56.287 -0.092 0.000 0.933 151 K CB -0.227 32.230 32.500 -0.071 0.000 0.714 151 K HN 0.221 nan 8.250 nan 0.000 0.438 152 K N 1.469 121.806 120.400 -0.104 0.000 2.074 152 K HA -0.161 4.159 4.320 -0.001 0.000 0.209 152 K C 1.722 178.249 176.600 -0.121 0.000 1.048 152 K CA 1.459 57.685 56.287 -0.101 0.000 0.926 152 K CB 0.064 32.504 32.500 -0.100 0.000 0.713 152 K HN 0.039 nan 8.250 nan 0.000 0.444 153 R N -0.650 119.743 120.500 -0.178 0.000 2.320 153 R HA 0.061 4.401 4.340 -0.001 0.000 0.211 153 R C 0.651 176.871 176.300 -0.133 0.000 0.931 153 R CA 0.472 56.459 56.100 -0.188 0.000 1.071 153 R CB 0.274 30.377 30.300 -0.327 0.000 1.025 153 R HN 0.464 nan 8.270 nan 0.000 0.495 154 G N 1.689 110.425 108.800 -0.106 0.000 2.283 154 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.280 154 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.280 154 G C 0.008 174.868 174.900 -0.066 0.000 1.029 154 G CA 0.194 45.251 45.100 -0.072 0.000 0.840 154 G HN 0.199 nan 8.290 nan 0.000 0.505 155 L N -0.340 120.827 121.223 -0.093 0.000 2.387 155 L HA 0.517 4.856 4.340 -0.001 0.000 0.266 155 L C -1.641 175.165 176.870 -0.107 0.000 1.059 155 L CA -2.492 52.297 54.840 -0.085 0.000 0.801 155 L CB 0.897 42.900 42.059 -0.093 0.000 1.223 155 L HN -0.123 nan 8.230 nan 0.000 0.456 156 P HA 0.054 nan 4.420 nan 0.000 0.264 156 P C -0.954 176.092 177.300 -0.424 0.000 1.193 156 P CA -0.150 62.757 63.100 -0.320 0.000 0.763 156 P CB 0.481 31.936 31.700 -0.408 0.000 0.810 157 L N 5.192 126.119 121.223 -0.495 0.000 2.301 157 L HA 0.281 4.621 4.340 -0.001 0.000 0.278 157 L C -0.617 175.881 176.870 -0.621 0.000 1.022 157 L CA -0.294 54.294 54.840 -0.421 0.000 0.854 157 L CB 0.007 41.916 42.059 -0.251 0.000 1.226 157 L HN 0.237 nan 8.230 nan 0.000 0.429 158 L N 4.377 125.226 121.223 -0.623 0.000 2.456 158 L HA 0.485 4.825 4.340 -0.001 0.000 0.272 158 L C 0.424 176.963 176.870 -0.551 0.000 1.189 158 L CA 0.133 54.541 54.840 -0.720 0.000 0.846 158 L CB 0.704 42.571 42.059 -0.320 0.000 1.111 158 L HN 0.865 nan 8.230 nan 0.000 0.475 159 S N 0.938 116.182 115.700 -0.761 0.000 2.615 159 S HA 0.186 4.656 4.470 -0.001 0.000 0.268 159 S C 0.119 174.420 174.600 -0.498 0.000 1.146 159 S CA -0.977 56.934 58.200 -0.482 0.000 0.818 159 S CB 1.693 64.804 63.200 -0.149 0.000 1.111 159 S HN 0.636 nan 8.310 nan 0.000 0.465 160 K N 0.416 120.826 120.400 0.017 0.000 2.063 160 K HA -0.078 4.241 4.320 -0.001 0.000 0.208 160 K C 2.157 178.806 176.600 0.081 0.000 1.048 160 K CA 1.730 58.131 56.287 0.191 0.000 0.928 160 K CB -0.810 31.863 32.500 0.288 0.000 0.713 160 K HN 0.719 nan 8.250 nan 0.000 0.442 161 A N 0.326 123.161 122.820 0.025 0.000 1.902 161 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 161 A C 2.019 179.565 177.584 -0.064 0.000 1.181 161 A CA 1.489 53.525 52.037 -0.002 0.000 0.623 161 A CB -0.906 18.092 19.000 -0.003 0.000 0.818 161 A HN 0.588 nan 8.150 nan 0.000 0.443 162 Y N -0.467 119.656 120.300 -0.294 0.000 2.114 162 Y HA -0.263 4.287 4.550 -0.000 0.000 0.282 162 Y C 1.807 177.396 175.900 -0.519 0.000 1.165 162 Y CA 2.268 60.086 58.100 -0.469 0.000 1.148 162 Y CB -0.414 37.590 38.460 -0.759 0.000 0.972 162 Y HN 0.282 nan 8.280 nan 0.000 0.504 163 F N -0.669 119.132 119.950 -0.249 0.000 2.558 163 F HA -0.013 4.513 4.527 -0.001 0.000 0.298 163 F C 1.745 177.502 175.800 -0.071 0.000 1.119 163 F CA 0.751 58.537 58.000 -0.357 0.000 1.451 163 F CB -0.305 38.559 39.000 -0.228 0.000 1.091 163 F HN 0.033 nan 8.300 nan 0.000 0.563 164 L N -0.539 120.741 121.223 0.094 0.000 2.592 164 L HA 0.100 4.440 4.340 -0.001 0.000 0.227 164 L C 1.249 178.147 176.870 0.047 0.000 1.127 164 L CA -0.223 54.675 54.840 0.098 0.000 0.884 164 L CB -0.459 41.649 42.059 0.081 0.000 1.065 164 L HN 0.036 nan 8.230 nan 0.000 0.457 165 S N -1.063 114.622 115.700 -0.024 0.000 2.573 165 S HA -0.056 4.413 4.470 -0.001 0.000 0.277 165 S C 1.096 175.696 174.600 0.001 0.000 1.346 165 S CA -0.404 57.769 58.200 -0.047 0.000 1.034 165 S CB 1.415 64.528 63.200 -0.144 0.000 0.879 165 S HN 0.176 nan 8.310 nan 0.000 0.528 166 E N 0.966 121.162 120.200 -0.006 0.000 2.118 166 E HA -0.188 4.162 4.350 -0.001 0.000 0.195 166 E C 2.050 178.646 176.600 -0.007 0.000 0.992 166 E CA 1.760 58.161 56.400 0.002 0.000 0.804 166 E CB -0.336 29.362 29.700 -0.004 0.000 0.741 166 E HN 0.828 nan 8.360 nan 0.000 0.458 167 Q N -1.090 118.694 119.800 -0.027 0.000 2.079 167 Q HA -0.165 4.175 4.340 -0.001 0.000 0.200 167 Q C 1.941 177.920 176.000 -0.035 0.000 0.974 167 Q CA 1.705 57.486 55.803 -0.037 0.000 0.840 167 Q CB -0.688 28.020 28.738 -0.050 0.000 0.898 167 Q HN 0.504 nan 8.270 nan 0.000 0.430 168 Y N 0.720 120.917 120.300 -0.171 0.000 2.181 168 Y HA -0.128 4.422 4.550 -0.000 0.000 0.288 168 Y C 1.726 177.610 175.900 -0.027 0.000 1.146 168 Y CA 1.831 59.840 58.100 -0.153 0.000 1.164 168 Y CB 0.081 38.364 38.460 -0.295 0.000 0.982 168 Y HN 0.061 nan 8.280 nan 0.000 0.515 169 K N -0.328 120.099 120.400 0.046 0.000 2.057 169 K HA -0.162 4.157 4.320 -0.001 0.000 0.207 169 K C 2.321 178.896 176.600 -0.041 0.000 1.049 169 K CA 1.137 57.439 56.287 0.026 0.000 0.931 169 K CB -0.367 32.178 32.500 0.074 0.000 0.714 169 K HN 0.383 nan 8.250 nan 0.000 0.440 170 A N 1.746 124.540 122.820 -0.044 0.000 1.898 170 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 170 A C 1.964 179.503 177.584 -0.075 0.000 1.181 170 A CA 1.314 53.324 52.037 -0.045 0.000 0.620 170 A CB -0.245 18.736 19.000 -0.033 0.000 0.819 170 A HN 0.193 nan 8.150 nan 0.000 0.442 171 E N -0.372 119.754 120.200 -0.123 0.000 2.051 171 E HA -0.186 4.164 4.350 -0.001 0.000 0.192 171 E C 1.973 178.481 176.600 -0.154 0.000 0.991 171 E CA 1.110 57.425 56.400 -0.141 0.000 0.799 171 E CB -0.448 29.144 29.700 -0.181 0.000 0.748 171 E HN 0.458 nan 8.360 nan 0.000 0.449 172 L N 1.124 122.194 121.223 -0.254 0.000 2.046 172 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 172 L C 2.601 179.475 176.870 0.007 0.000 1.077 172 L CA 1.425 56.183 54.840 -0.136 0.000 0.747 172 L CB -0.764 41.179 42.059 -0.193 0.000 0.896 172 L HN 0.031 nan 8.230 nan 0.000 0.432 173 S N -0.566 115.122 115.700 -0.020 0.000 2.368 173 S HA -0.177 4.293 4.470 -0.001 0.000 0.225 173 S C 1.784 176.364 174.600 -0.032 0.000 1.030 173 S CA 1.397 59.592 58.200 -0.008 0.000 0.999 173 S CB -0.291 62.905 63.200 -0.007 0.000 0.844 173 S HN 0.529 nan 8.310 nan 0.000 0.459 174 N N 0.784 119.462 118.700 -0.037 0.000 2.571 174 N HA 0.099 4.838 4.740 -0.001 0.000 0.189 174 N C 0.950 176.438 175.510 -0.038 0.000 1.154 174 N CA 0.513 53.539 53.050 -0.040 0.000 0.907 174 N CB -0.018 38.447 38.487 -0.037 0.000 0.977 174 N HN 0.350 nan 8.380 nan 0.000 0.449 175 S N -1.022 114.671 115.700 -0.011 0.000 2.535 175 S HA 0.237 4.707 4.470 -0.001 0.000 0.214 175 S C 1.344 175.909 174.600 -0.059 0.000 0.980 175 S CA 0.391 58.607 58.200 0.028 0.000 0.907 175 S CB 0.991 64.273 63.200 0.136 0.000 0.790 175 S HN 0.510 nan 8.310 nan 0.000 0.510 176 G N 0.995 109.701 108.800 -0.158 0.000 2.154 176 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.186 176 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.186 176 G C -0.260 174.257 174.900 -0.638 0.000 1.000 176 G CA -0.691 44.156 45.100 -0.421 0.000 0.664 176 G HN 0.381 nan 8.290 nan 0.000 0.513 177 F N 0.714 120.538 119.950 -0.210 0.000 2.449 177 F HA 0.625 5.152 4.527 -0.000 0.000 0.342 177 F C 0.601 176.365 175.800 -0.060 0.000 1.127 177 F CA -0.965 56.864 58.000 -0.285 0.000 0.975 177 F CB 1.724 40.322 39.000 -0.671 0.000 1.146 177 F HN 0.022 nan 8.300 nan 0.000 0.444 178 R N 5.040 125.699 120.500 0.265 0.000 2.198 178 R HA 0.498 4.838 4.340 -0.001 0.000 0.339 178 R C -0.751 175.758 176.300 0.349 0.000 1.020 178 R CA -0.435 55.812 56.100 0.245 0.000 0.864 178 R CB 0.429 30.829 30.300 0.168 0.000 1.105 178 R HN 0.734 nan 8.270 nan 0.000 0.463 179 I N 4.820 125.557 120.570 0.279 0.000 2.533 179 I HA -0.052 4.118 4.170 -0.001 0.000 0.284 179 I C 0.441 176.618 176.117 0.100 0.000 1.109 179 I CA 0.141 61.573 61.300 0.220 0.000 1.412 179 I CB 1.086 39.222 38.000 0.225 0.000 1.396 179 I HN 0.652 nan 8.210 nan 0.000 0.543 180 D N 3.042 123.442 120.400 -0.000 0.000 2.379 180 D HA 0.082 4.721 4.640 -0.001 0.000 0.218 180 D C -0.019 176.280 176.300 -0.002 0.000 1.006 180 D CA 0.870 54.875 54.000 0.009 0.000 0.893 180 D CB 0.366 41.164 40.800 -0.003 0.000 1.019 180 D HN 0.476 nan 8.370 nan 0.000 0.503 181 D N -0.796 119.578 120.400 -0.042 0.000 2.717 181 D HA 0.335 4.975 4.640 -0.001 0.000 0.223 181 D C -1.606 174.684 176.300 -0.015 0.000 1.240 181 D CA -0.534 53.455 54.000 -0.018 0.000 0.801 181 D CB 2.263 43.045 40.800 -0.030 0.000 1.556 181 D HN -0.330 nan 8.370 nan 0.000 0.462 182 V N 2.970 122.902 119.914 0.030 0.000 2.577 182 V HA 0.531 4.651 4.120 -0.001 0.000 0.303 182 V C -0.398 175.736 176.094 0.067 0.000 1.042 182 V CA -0.721 61.612 62.300 0.055 0.000 0.872 182 V CB 1.921 33.822 31.823 0.129 0.000 0.998 182 V HN 0.405 nan 8.190 nan 0.000 0.423 183 K N 2.941 123.371 120.400 0.051 0.000 2.378 183 K HA 0.547 4.867 4.320 -0.001 0.000 0.252 183 K C -0.785 175.857 176.600 0.071 0.000 0.931 183 K CA -0.708 55.598 56.287 0.032 0.000 0.794 183 K CB 2.996 35.461 32.500 -0.058 0.000 1.181 183 K HN 0.781 nan 8.250 nan 0.000 0.425 184 E N 4.487 124.731 120.200 0.074 0.000 2.134 184 E HA 0.331 4.681 4.350 -0.001 0.000 0.278 184 E C -1.164 175.376 176.600 -0.099 0.000 0.959 184 E CA -0.441 55.948 56.400 -0.018 0.000 0.783 184 E CB 0.689 30.453 29.700 0.107 0.000 1.095 184 E HN 0.392 nan 8.360 nan 0.000 0.399 185 L N 3.205 124.330 121.223 -0.164 0.000 2.283 185 L HA 0.519 4.858 4.340 -0.001 0.000 0.259 185 L C -0.178 176.736 176.870 0.074 0.000 1.027 185 L CA -0.978 53.806 54.840 -0.093 0.000 0.828 185 L CB 1.683 43.551 42.059 -0.317 0.000 1.380 185 L HN 0.677 nan 8.230 nan 0.000 0.425 186 D N -1.222 119.271 120.400 0.156 0.000 2.689 186 D HA 0.197 4.837 4.640 -0.001 0.000 0.255 186 D C 0.163 176.613 176.300 0.250 0.000 1.113 186 D CA -0.590 53.557 54.000 0.245 0.000 1.115 186 D CB 0.514 41.382 40.800 0.113 0.000 1.334 186 D HN 0.416 nan 8.370 nan 0.000 0.621 187 N N -0.101 118.726 118.700 0.211 0.000 2.137 187 N HA -0.167 4.572 4.740 -0.001 0.000 0.190 187 N C 1.287 176.694 175.510 -0.172 0.000 1.017 187 N CA 1.447 54.496 53.050 -0.000 0.000 0.859 187 N CB -0.066 38.417 38.487 -0.008 0.000 1.002 187 N HN 0.425 nan 8.380 nan 0.000 0.428 188 E N -0.072 120.077 120.200 -0.085 0.000 2.153 188 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 188 E C 1.683 178.222 176.600 -0.101 0.000 0.988 188 E CA 0.688 57.016 56.400 -0.122 0.000 0.811 188 E CB -0.433 29.235 29.700 -0.053 0.000 0.746 188 E HN 0.608 nan 8.360 nan 0.000 0.466 189 Y N 1.772 121.991 120.300 -0.134 0.000 2.207 189 Y HA -0.203 4.346 4.550 -0.001 0.000 0.287 189 Y C 2.063 177.909 175.900 -0.091 0.000 1.156 189 Y CA 1.111 59.155 58.100 -0.092 0.000 1.182 189 Y CB -0.181 38.261 38.460 -0.031 0.000 0.979 189 Y HN -0.201 nan 8.280 nan 0.000 0.521 190 V N 0.889 120.570 119.914 -0.388 0.000 2.970 190 V HA -0.204 3.916 4.120 -0.001 0.000 0.260 190 V C 2.017 177.908 176.094 -0.338 0.000 1.100 190 V CA 1.635 63.671 62.300 -0.439 0.000 1.122 190 V CB -0.606 30.743 31.823 -0.791 0.000 0.721 190 V HN 0.333 nan 8.190 nan 0.000 0.483 191 K N 0.951 121.121 120.400 -0.383 0.000 2.360 191 K HA -0.218 4.101 4.320 -0.001 0.000 0.201 191 K C 2.179 178.622 176.600 -0.260 0.000 1.046 191 K CA 1.374 57.453 56.287 -0.347 0.000 0.945 191 K CB -0.118 32.162 32.500 -0.367 0.000 0.750 191 K HN 0.748 nan 8.250 nan 0.000 0.464 192 Q N -0.049 119.527 119.800 -0.373 0.000 2.369 192 Q HA -0.033 4.307 4.340 -0.001 0.000 0.206 192 Q C -0.043 175.657 176.000 -0.499 0.000 0.963 192 Q CA 0.535 56.061 55.803 -0.461 0.000 0.894 192 Q CB 0.019 28.373 28.738 -0.641 0.000 0.965 192 Q HN 0.036 nan 8.270 nan 0.000 0.475 193 F N 0.889 120.731 119.950 -0.180 0.000 2.378 193 F HA 0.285 4.812 4.527 -0.001 0.000 0.325 193 F C 1.058 176.816 175.800 -0.070 0.000 1.097 193 F CA -1.011 56.934 58.000 -0.093 0.000 1.079 193 F CB 0.871 39.843 39.000 -0.048 0.000 1.240 193 F HN -0.102 nan 8.300 nan 0.000 0.519 194 N N -0.722 118.090 118.700 0.187 0.000 2.197 194 N HA 0.002 4.741 4.740 -0.001 0.000 0.201 194 N C -0.143 175.416 175.510 0.082 0.000 1.148 194 N CA 0.143 53.249 53.050 0.094 0.000 0.883 194 N CB 0.196 38.728 38.487 0.075 0.000 1.012 194 N HN 0.524 nan 8.380 nan 0.000 0.507 195 S N 0.006 115.772 115.700 0.111 0.000 2.585 195 S HA 0.071 4.541 4.470 -0.001 0.000 0.273 195 S C 1.427 176.065 174.600 0.063 0.000 1.339 195 S CA -0.551 57.705 58.200 0.092 0.000 1.028 195 S CB 1.128 64.409 63.200 0.136 0.000 0.906 195 S HN 0.120 nan 8.310 nan 0.000 0.528 196 L N 2.123 123.382 121.223 0.060 0.000 2.083 196 L HA 0.008 4.348 4.340 -0.001 0.000 0.209 196 L C 2.032 178.932 176.870 0.050 0.000 1.083 196 L CA 1.636 56.499 54.840 0.039 0.000 0.752 196 L CB -0.936 41.143 42.059 0.034 0.000 0.899 196 L HN 0.936 nan 8.230 nan 0.000 0.433 197 W N 0.347 121.584 121.300 -0.105 0.000 2.335 197 W HA -0.280 4.379 4.660 -0.001 0.000 0.311 197 W C 2.133 178.520 176.519 -0.220 0.000 1.213 197 W CA 2.058 59.310 57.345 -0.153 0.000 1.274 197 W CB -0.203 29.177 29.460 -0.133 0.000 1.148 197 W HN 0.371 nan 8.180 nan 0.000 0.498 198 A N 0.500 123.208 122.820 -0.188 0.000 1.930 198 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 198 A C 2.060 179.416 177.584 -0.379 0.000 1.175 198 A CA 1.690 53.438 52.037 -0.481 0.000 0.627 198 A CB -0.884 17.928 19.000 -0.313 0.000 0.815 198 A HN 0.306 nan 8.150 nan 0.000 0.443 199 K N -0.376 119.922 120.400 -0.169 0.000 2.057 199 K HA -0.118 4.202 4.320 -0.001 0.000 0.207 199 K C 2.263 178.838 176.600 -0.041 0.000 1.049 199 K CA 1.278 57.547 56.287 -0.029 0.000 0.931 199 K CB -0.161 32.368 32.500 0.047 0.000 0.714 199 K HN 0.413 nan 8.250 nan 0.000 0.440 200 R N 0.293 120.684 120.500 -0.181 0.000 2.115 200 R HA -0.049 4.290 4.340 -0.001 0.000 0.230 200 R C 2.381 178.473 176.300 -0.347 0.000 1.111 200 R CA 0.827 56.787 56.100 -0.234 0.000 0.976 200 R CB -0.163 29.959 30.300 -0.296 0.000 0.870 200 R HN 0.205 nan 8.270 nan 0.000 0.445 201 L N -0.106 120.796 121.223 -0.535 0.000 2.027 201 L HA -0.109 4.231 4.340 -0.001 0.000 0.206 201 L C 2.659 179.343 176.870 -0.309 0.000 1.074 201 L CA 1.207 55.767 54.840 -0.468 0.000 0.745 201 L CB -0.519 41.163 42.059 -0.629 0.000 0.898 201 L HN 0.198 nan 8.230 nan 0.000 0.433 202 A N -0.334 122.232 122.820 -0.424 0.000 1.902 202 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 202 A C 1.625 178.898 177.584 -0.519 0.000 1.181 202 A CA 1.467 53.193 52.037 -0.518 0.000 0.623 202 A CB -0.592 18.015 19.000 -0.656 0.000 0.818 202 A HN 0.377 nan 8.150 nan 0.000 0.443 203 F N -0.109 119.745 119.950 -0.159 0.000 2.639 203 F HA 0.361 4.888 4.527 -0.000 0.000 0.300 203 F C 1.445 177.178 175.800 -0.112 0.000 1.109 203 F CA -0.254 57.676 58.000 -0.116 0.000 1.335 203 F CB -0.110 38.824 39.000 -0.111 0.000 1.014 203 F HN 0.231 nan 8.300 nan 0.000 0.537 204 G N 0.327 109.114 108.800 -0.022 0.000 2.583 204 G HA2 0.390 4.350 3.960 -0.001 0.000 0.280 204 G HA3 0.390 4.350 3.960 -0.001 0.000 0.280 204 G C -0.145 174.737 174.900 -0.031 0.000 1.376 204 G CA -0.951 44.117 45.100 -0.053 0.000 1.043 204 G HN 0.215 nan 8.290 nan 0.000 0.538 205 R N -0.632 119.842 120.500 -0.043 0.000 2.827 205 R HA 0.277 4.617 4.340 -0.001 0.000 0.269 205 R C -0.311 175.981 176.300 -0.013 0.000 1.048 205 R CA -0.437 55.651 56.100 -0.021 0.000 1.173 205 R CB 0.283 30.571 30.300 -0.021 0.000 1.070 205 R HN 0.176 nan 8.270 nan 0.000 0.498 206 K N 1.055 121.458 120.400 0.005 0.000 2.412 206 K HA 0.072 4.391 4.320 -0.001 0.000 0.281 206 K C -0.667 175.928 176.600 -0.009 0.000 1.027 206 K CA 0.338 56.635 56.287 0.018 0.000 0.989 206 K CB 0.535 33.053 32.500 0.030 0.000 0.935 206 K HN 0.493 nan 8.250 nan 0.000 0.475 207 R N 1.414 121.889 120.500 -0.041 0.000 2.707 207 R HA 0.319 4.659 4.340 -0.001 0.000 0.272 207 R C -1.120 175.002 176.300 -0.296 0.000 1.011 207 R CA -0.785 55.166 56.100 -0.247 0.000 0.893 207 R CB 1.644 31.598 30.300 -0.577 0.000 1.233 207 R HN 0.868 nan 8.270 nan 0.000 0.464 208 S N 0.890 116.391 115.700 -0.332 0.000 2.541 208 S HA 0.752 5.222 4.470 -0.001 0.000 0.283 208 S C -0.484 173.634 174.600 -0.803 0.000 1.196 208 S CA -0.541 57.430 58.200 -0.382 0.000 1.062 208 S CB 0.773 63.832 63.200 -0.236 0.000 1.009 208 S HN 0.335 nan 8.310 nan 0.000 0.502 209 F N 1.277 120.946 119.950 -0.469 0.000 2.520 209 F HA 0.612 5.138 4.527 -0.001 0.000 0.322 209 F C -0.733 174.739 175.800 -0.546 0.000 1.103 209 F CA -1.067 56.763 58.000 -0.284 0.000 0.926 209 F CB 1.513 40.563 39.000 0.084 0.000 1.154 209 F HN 0.510 nan 8.300 nan 0.000 0.453 210 F N 2.018 122.081 119.950 0.188 0.000 2.467 210 F HA 0.540 5.067 4.527 -0.001 0.000 0.336 210 F C 0.007 175.733 175.800 -0.124 0.000 1.123 210 F CA -0.878 57.125 58.000 0.005 0.000 0.964 210 F CB 1.762 40.751 39.000 -0.018 0.000 1.136 210 F HN 0.303 nan 8.300 nan 0.000 0.447 211 R N 3.156 123.655 120.500 -0.001 0.000 2.310 211 R HA 0.700 5.039 4.340 -0.001 0.000 0.324 211 R C -1.925 174.316 176.300 -0.099 0.000 0.955 211 R CA -0.437 55.623 56.100 -0.066 0.000 0.830 211 R CB 1.226 31.462 30.300 -0.107 0.000 1.154 211 R HN 0.583 nan 8.270 nan 0.000 0.458 212 V N 4.367 124.204 119.914 -0.127 0.000 2.370 212 V HA 0.421 4.541 4.120 -0.001 0.000 0.283 212 V C -0.286 175.624 176.094 -0.307 0.000 1.023 212 V CA -0.377 61.850 62.300 -0.122 0.000 0.857 212 V CB 1.402 33.226 31.823 0.002 0.000 0.985 212 V HN 0.978 nan 8.190 nan 0.000 0.443 213 S N 3.016 118.433 115.700 -0.473 0.000 2.661 213 S HA 1.040 5.510 4.470 -0.001 0.000 0.285 213 S C -0.201 173.720 174.600 -1.132 0.000 1.138 213 S CA -0.071 57.523 58.200 -1.010 0.000 0.855 213 S CB 2.511 65.361 63.200 -0.582 0.000 1.136 213 S HN 1.458 nan 8.310 nan 0.000 0.484 214 G N 0.293 108.110 108.800 -1.639 0.000 2.455 214 G HA2 0.470 4.430 3.960 -0.001 0.000 0.223 214 G HA3 0.470 4.430 3.960 -0.001 0.000 0.223 214 G C -2.100 172.221 174.900 -0.967 0.000 1.226 214 G CA -0.720 43.837 45.100 -0.906 0.000 0.948 214 G HN 0.951 nan 8.290 nan 0.000 0.478 215 H N -1.821 117.310 119.070 0.101 0.000 2.928 215 H HA 0.612 5.168 4.556 -0.000 0.000 0.371 215 H C -0.514 174.984 175.328 0.283 0.000 1.186 215 H CA -0.642 55.531 56.048 0.209 0.000 1.134 215 H CB 2.267 32.085 29.762 0.093 0.000 1.824 215 H HN 0.359 nan 8.280 nan 0.000 0.554 216 V N 2.175 122.236 119.914 0.246 0.000 2.470 216 V HA 0.076 4.196 4.120 -0.001 0.000 0.276 216 V C 0.633 176.665 176.094 -0.104 0.000 1.040 216 V CA 0.575 62.810 62.300 -0.109 0.000 1.008 216 V CB 0.931 32.637 31.823 -0.194 0.000 0.990 216 V HN 0.998 nan 8.190 nan 0.000 0.477 217 S N 2.924 118.510 115.700 -0.190 0.000 2.539 217 S HA 0.091 4.561 4.470 -0.001 0.000 0.221 217 S C 1.438 175.900 174.600 -0.230 0.000 0.987 217 S CA -0.249 57.872 58.200 -0.131 0.000 0.929 217 S CB -0.039 63.124 63.200 -0.061 0.000 0.832 217 S HN 0.705 nan 8.310 nan 0.000 0.492 218 K N 1.181 121.311 120.400 -0.450 0.000 2.147 218 K HA -0.068 4.251 4.320 -0.001 0.000 0.205 218 K C 0.395 176.747 176.600 -0.413 0.000 1.049 218 K CA 1.109 57.084 56.287 -0.521 0.000 0.936 218 K CB 0.003 32.032 32.500 -0.784 0.000 0.722 218 K HN 0.521 nan 8.250 nan 0.000 0.446 219 H N 0.000 119.019 119.070 -0.085 0.000 2.539 219 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 219 H CA 0.000 56.012 56.048 -0.060 0.000 1.023 219 H CB 0.000 29.726 29.762 -0.060 0.000 1.292 219 H HN 0.000 nan 8.280 nan 0.000 0.496