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 3iyw_1_K DATA FIRST_RESID 2 DATA SEQUENCE VQLVQSGAEV RKPGASTKVS cKASGYTFTH YYMHWVRQAP GQGLEWMGII DATA SEQUENCE NPSGGSTTYA QKLQGRVTMT RDTSTSTVYM ELSSLRSEDT AVYYcARDWG DATA SEQUENCE SNYVWGSYPK YWGQGTLVTV SSASTKGPSV FPLAPSSKST SGGTAALGcL DATA SEQUENCE VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV VTVPSSSLGT DATA SEQUENCE QTYIcNVNHK PSNTKVDKRV EPKSCDKTH 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.059 176.094 -0.058 0.000 1.182 2 V CA 0.000 62.193 62.300 -0.179 0.000 1.235 2 V CB 0.000 31.427 31.823 -0.661 0.000 1.184 3 Q N 4.130 123.952 119.800 0.037 0.000 2.323 3 Q HA 0.822 5.162 4.340 0.000 0.000 0.271 3 Q C -2.148 173.899 176.000 0.079 0.000 1.048 3 Q CA -0.744 55.088 55.803 0.048 0.000 0.792 3 Q CB 2.351 31.102 28.738 0.023 0.000 1.280 3 Q HN 0.771 nan 8.270 nan 0.000 0.441 4 L N 3.938 125.210 121.223 0.082 0.000 2.372 4 L HA 0.564 4.904 4.340 0.000 0.000 0.274 4 L C -1.096 175.813 176.870 0.064 0.000 0.988 4 L CA -0.964 53.922 54.840 0.077 0.000 0.833 4 L CB 2.020 44.127 42.059 0.080 0.000 1.236 4 L HN 0.397 nan 8.230 nan 0.000 0.410 5 V N 3.295 123.233 119.914 0.040 0.000 2.357 5 V HA 0.360 4.480 4.120 0.000 0.000 0.284 5 V C -0.025 176.094 176.094 0.041 0.000 1.018 5 V CA -0.580 61.744 62.300 0.040 0.000 0.841 5 V CB 1.529 33.365 31.823 0.021 0.000 0.991 5 V HN 0.738 nan 8.190 nan 0.000 0.437 6 Q N 1.974 121.813 119.800 0.065 0.000 2.193 6 Q HA 0.530 4.870 4.340 0.000 0.000 0.246 6 Q C 0.369 176.415 176.000 0.076 0.000 0.959 6 Q CA -0.565 55.291 55.803 0.088 0.000 0.904 6 Q CB 1.773 30.587 28.738 0.126 0.000 1.238 6 Q HN 0.869 nan 8.270 nan 0.000 0.469 7 S N -0.258 115.496 115.700 0.090 0.000 2.608 7 S HA 0.420 4.890 4.470 0.000 0.000 0.261 7 S C 0.469 175.103 174.600 0.056 0.000 1.314 7 S CA -0.563 57.677 58.200 0.067 0.000 0.992 7 S CB 0.589 63.833 63.200 0.074 0.000 0.935 7 S HN 0.698 nan 8.310 nan 0.000 0.564 8 G N -0.413 108.407 108.800 0.034 0.000 2.616 8 G HA2 0.535 4.495 3.960 0.000 0.000 0.268 8 G HA3 0.535 4.495 3.960 0.000 0.000 0.268 8 G C 0.175 175.083 174.900 0.014 0.000 1.213 8 G CA -0.585 44.527 45.100 0.021 0.000 0.926 8 G HN 1.195 nan 8.290 nan 0.000 0.523 9 A N -0.111 122.710 122.820 0.003 0.000 2.520 9 A HA 0.482 4.802 4.320 0.000 0.000 0.235 9 A C 0.361 177.931 177.584 -0.023 0.000 1.065 9 A CA 0.284 52.318 52.037 -0.006 0.000 0.764 9 A CB 0.188 19.177 19.000 -0.018 0.000 1.002 9 A HN 0.596 nan 8.150 nan 0.000 0.502 10 E N 0.048 120.233 120.200 -0.025 0.000 2.343 10 E HA 0.544 4.894 4.350 0.000 0.000 0.270 10 E C -1.496 175.076 176.600 -0.047 0.000 0.895 10 E CA -0.721 55.655 56.400 -0.039 0.000 0.767 10 E CB 2.093 31.770 29.700 -0.039 0.000 1.248 10 E HN 0.466 nan 8.360 nan 0.000 0.440 11 V N 1.640 121.521 119.914 -0.055 0.000 2.735 11 V HA 0.642 4.762 4.120 0.000 0.000 0.310 11 V C -1.299 174.796 176.094 0.002 0.000 1.061 11 V CA -0.527 61.741 62.300 -0.053 0.000 0.913 11 V CB 1.748 33.503 31.823 -0.114 0.000 1.005 11 V HN 0.511 nan 8.190 nan 0.000 0.428 12 R N 4.067 124.602 120.500 0.059 0.000 2.740 12 R HA 0.519 4.859 4.340 0.000 0.000 0.273 12 R C -1.056 175.341 176.300 0.161 0.000 0.998 12 R CA -0.872 55.276 56.100 0.080 0.000 0.900 12 R CB 2.266 32.591 30.300 0.042 0.000 1.223 12 R HN 0.715 nan 8.270 nan 0.000 0.466 13 K N 2.008 122.481 120.400 0.122 0.000 2.202 13 K HA 0.300 4.620 4.320 0.000 0.000 0.264 13 K C -2.216 174.430 176.600 0.077 0.000 1.010 13 K CA -1.611 54.746 56.287 0.118 0.000 0.940 13 K CB 0.345 32.890 32.500 0.076 0.000 0.983 13 K HN 0.158 nan 8.250 nan 0.000 0.475 14 P HA -0.081 nan 4.420 nan 0.000 0.265 14 P C 0.521 177.831 177.300 0.017 0.000 1.193 14 P CA 0.924 64.042 63.100 0.029 0.000 0.765 14 P CB 0.542 32.243 31.700 0.003 0.000 0.823 15 G N 1.210 110.016 108.800 0.010 0.000 2.258 15 G HA2 -0.177 3.783 3.960 0.000 0.000 0.233 15 G HA3 -0.177 3.783 3.960 0.000 0.000 0.233 15 G C 0.518 175.415 174.900 -0.004 0.000 1.006 15 G CA 0.102 45.203 45.100 0.001 0.000 0.620 15 G HN 0.837 nan 8.290 nan 0.000 0.511 16 A N -0.015 122.806 122.820 0.001 0.000 2.267 16 A HA 0.842 5.162 4.320 0.000 0.000 0.271 16 A C 0.708 178.276 177.584 -0.027 0.000 1.131 16 A CA 1.032 53.063 52.037 -0.010 0.000 0.818 16 A CB 0.603 19.603 19.000 -0.000 0.000 1.118 16 A HN 1.133 nan 8.150 nan 0.000 0.501 17 S N -1.612 114.063 115.700 -0.043 0.000 2.648 17 S HA 0.740 5.210 4.470 0.000 0.000 0.305 17 S C -0.348 174.202 174.600 -0.084 0.000 1.094 17 S CA -0.411 57.747 58.200 -0.070 0.000 0.983 17 S CB 1.728 64.883 63.200 -0.076 0.000 1.101 17 S HN 0.926 nan 8.310 nan 0.000 0.514 18 T N 1.122 115.600 114.554 -0.126 0.000 2.933 18 T HA 0.534 4.884 4.350 0.000 0.000 0.305 18 T C -1.736 172.857 174.700 -0.179 0.000 1.092 18 T CA -0.667 61.346 62.100 -0.145 0.000 1.008 18 T CB 1.068 69.829 68.868 -0.177 0.000 1.102 18 T HN 0.540 nan 8.240 nan 0.000 0.469 19 K N 4.088 124.407 120.400 -0.136 0.000 2.502 19 K HA 0.693 5.013 4.320 0.000 0.000 0.254 19 K C -1.401 175.164 176.600 -0.059 0.000 0.947 19 K CA -0.644 55.572 56.287 -0.118 0.000 0.834 19 K CB 1.309 33.759 32.500 -0.084 0.000 1.112 19 K HN 0.428 nan 8.250 nan 0.000 0.427 20 V N 3.075 122.930 119.914 -0.099 0.000 2.547 20 V HA 0.421 4.541 4.120 0.000 0.000 0.299 20 V C -0.131 176.051 176.094 0.147 0.000 1.040 20 V CA -0.631 61.669 62.300 0.001 0.000 0.913 20 V CB 1.622 33.414 31.823 -0.051 0.000 0.992 20 V HN 0.944 nan 8.190 nan 0.000 0.449 21 S N 2.675 118.494 115.700 0.198 0.000 2.621 21 S HA 0.692 5.162 4.470 0.000 0.000 0.302 21 S C -0.689 174.008 174.600 0.161 0.000 1.093 21 S CA -0.736 57.525 58.200 0.101 0.000 1.017 21 S CB 1.796 64.985 63.200 -0.017 0.000 1.077 21 S HN 0.976 nan 8.310 nan 0.000 0.517 22 c N 2.465 121.097 118.600 0.053 0.000 2.522 22 c HA 0.712 5.282 4.570 0.000 0.000 0.344 22 c C -0.783 173.281 174.090 -0.043 0.000 1.104 22 c CA -0.546 55.802 56.329 0.032 0.000 1.317 22 c CB -0.025 42.480 42.510 -0.009 0.000 1.896 22 c HN 1.101 nan 8.230 nan 0.000 0.443 23 K N 4.549 124.920 120.400 -0.047 0.000 2.234 23 K HA 0.754 5.074 4.320 0.000 0.000 0.277 23 K C -0.100 176.471 176.600 -0.048 0.000 1.038 23 K CA 0.097 56.332 56.287 -0.087 0.000 0.888 23 K CB 1.117 33.568 32.500 -0.082 0.000 1.091 23 K HN 0.871 nan 8.250 nan 0.000 0.467 24 A N 3.183 125.961 122.820 -0.070 0.000 2.312 24 A HA 0.745 5.065 4.320 0.000 0.000 0.328 24 A C -0.827 176.670 177.584 -0.146 0.000 1.158 24 A CA -0.321 51.716 52.037 -0.001 0.000 0.821 24 A CB 0.820 19.942 19.000 0.203 0.000 1.170 24 A HN 0.927 nan 8.150 nan 0.000 0.490 25 S N -0.622 115.011 115.700 -0.113 0.000 2.615 25 S HA 0.707 5.177 4.470 0.000 0.000 0.269 25 S C 0.320 174.862 174.600 -0.097 0.000 1.161 25 S CA 0.156 58.252 58.200 -0.173 0.000 0.817 25 S CB 0.922 64.058 63.200 -0.107 0.000 1.131 25 S HN 2.622 nan 8.310 nan 0.000 0.467 26 G N -0.120 108.618 108.800 -0.104 0.000 2.157 26 G HA2 -0.069 3.891 3.960 0.000 0.000 0.248 26 G HA3 -0.069 3.891 3.960 0.000 0.000 0.248 26 G C -0.294 174.637 174.900 0.052 0.000 0.979 26 G CA 0.957 46.045 45.100 -0.020 0.000 0.650 26 G HN 2.169 nan 8.290 nan 0.000 0.529 27 Y N -2.816 117.430 120.300 -0.090 0.000 2.713 27 Y HA 0.673 5.223 4.550 0.000 0.000 0.335 27 Y C -0.043 175.852 175.900 -0.008 0.000 1.222 27 Y CA -0.884 57.159 58.100 -0.095 0.000 1.061 27 Y CB 0.260 38.563 38.460 -0.261 0.000 1.314 27 Y HN 0.154 nan 8.280 nan 0.000 0.453 28 T N 3.801 118.455 114.554 0.166 0.000 2.750 28 T HA 0.040 4.390 4.350 0.000 0.000 0.286 28 T C 0.599 175.361 174.700 0.102 0.000 0.911 28 T CA 0.089 62.200 62.100 0.018 0.000 1.130 28 T CB -0.320 68.474 68.868 -0.123 0.000 0.873 28 T HN 0.628 nan 8.240 nan 0.000 0.536 29 F N 4.090 123.878 119.950 -0.271 0.000 2.091 29 F HA -0.209 4.318 4.527 0.000 0.000 0.299 29 F C 2.507 178.350 175.800 0.072 0.000 1.103 29 F CA 2.112 59.989 58.000 -0.205 0.000 1.228 29 F CB -0.586 38.270 39.000 -0.239 0.000 0.984 29 F HN 0.584 nan 8.300 nan 0.000 0.477 30 T N -3.688 110.819 114.554 -0.079 0.000 3.148 30 T HA -0.022 4.328 4.350 0.000 0.000 0.253 30 T C 1.290 175.967 174.700 -0.039 0.000 1.134 30 T CA 0.884 62.892 62.100 -0.153 0.000 1.051 30 T CB -1.040 67.814 68.868 -0.023 0.000 0.959 30 T HN 0.574 nan 8.240 nan 0.000 0.525 31 H N -0.626 118.372 119.070 -0.121 0.000 2.551 31 H HA 0.269 4.825 4.556 0.000 0.000 0.271 31 H C -0.729 174.110 175.328 -0.816 0.000 0.984 31 H CA -0.305 55.508 56.048 -0.392 0.000 1.164 31 H CB 0.332 29.893 29.762 -0.336 0.000 1.437 31 H HN 0.382 nan 8.280 nan 0.000 0.550 32 Y N -0.494 119.704 120.300 -0.170 0.000 2.421 32 Y HA 0.181 4.731 4.550 0.000 0.000 0.339 32 Y C -0.638 175.068 175.900 -0.324 0.000 0.996 32 Y CA -1.482 56.450 58.100 -0.281 0.000 1.046 32 Y CB 0.611 38.928 38.460 -0.238 0.000 1.226 32 Y HN -0.036 nan 8.280 nan 0.000 0.445 33 Y N 2.739 122.963 120.300 -0.126 0.000 2.550 33 Y HA 0.180 4.730 4.550 0.000 0.000 0.343 33 Y C 0.296 176.108 175.900 -0.148 0.000 1.245 33 Y CA 0.023 58.017 58.100 -0.175 0.000 1.462 33 Y CB 0.415 38.722 38.460 -0.255 0.000 1.340 33 Y HN 0.322 nan 8.280 nan 0.000 0.604 34 M N 2.712 122.322 119.600 0.016 0.000 2.243 34 M HA 0.269 4.749 4.480 0.000 0.000 0.324 34 M C -1.061 175.177 176.300 -0.104 0.000 1.031 34 M CA -0.846 54.431 55.300 -0.039 0.000 0.949 34 M CB 1.167 33.760 32.600 -0.011 0.000 1.615 34 M HN 0.710 nan 8.290 nan 0.000 0.430 35 H N 0.758 119.772 119.070 -0.093 0.000 2.496 35 H HA 0.516 5.072 4.556 0.000 0.000 0.342 35 H C -1.291 173.869 175.328 -0.280 0.000 1.170 35 H CA 0.322 56.336 56.048 -0.057 0.000 1.274 35 H CB 1.222 30.985 29.762 0.001 0.000 1.538 35 H HN 0.563 nan 8.280 nan 0.000 0.542 36 W N 1.245 122.533 121.300 -0.020 0.000 2.702 36 W HA 0.594 5.254 4.660 0.000 0.000 0.331 36 W C -1.215 175.283 176.519 -0.036 0.000 1.049 36 W CA -0.544 56.798 57.345 -0.004 0.000 1.230 36 W CB 1.536 31.001 29.460 0.008 0.000 1.408 36 W HN 0.224 nan 8.180 nan 0.000 0.492 37 V N 3.855 123.956 119.914 0.311 0.000 2.686 37 V HA 0.590 4.710 4.120 0.000 0.000 0.306 37 V C -0.303 176.016 176.094 0.375 0.000 1.065 37 V CA -1.308 61.185 62.300 0.322 0.000 0.894 37 V CB 1.819 33.855 31.823 0.355 0.000 1.004 37 V HN 0.600 nan 8.190 nan 0.000 0.424 38 R N 3.097 123.715 120.500 0.198 0.000 2.873 38 R HA 0.861 5.201 4.340 0.000 0.000 0.264 38 R C -0.999 175.328 176.300 0.044 0.000 1.026 38 R CA -0.945 55.125 56.100 -0.049 0.000 1.002 38 R CB 2.315 32.296 30.300 -0.532 0.000 1.174 38 R HN 0.634 nan 8.270 nan 0.000 0.488 39 Q N 1.417 121.198 119.800 -0.032 0.000 2.374 39 Q HA 0.421 4.761 4.340 0.000 0.000 0.250 39 Q C -1.443 174.553 176.000 -0.006 0.000 0.918 39 Q CA -0.510 55.325 55.803 0.053 0.000 0.778 39 Q CB 2.129 30.978 28.738 0.185 0.000 1.328 39 Q HN 0.862 nan 8.270 nan 0.000 0.445 40 A N 4.685 127.509 122.820 0.006 0.000 2.425 40 A HA 0.477 4.797 4.320 0.000 0.000 0.242 40 A C -2.325 175.289 177.584 0.049 0.000 1.077 40 A CA -0.997 51.056 52.037 0.025 0.000 0.781 40 A CB -0.144 18.880 19.000 0.040 0.000 1.020 40 A HN 0.558 nan 8.150 nan 0.000 0.494 41 P HA 0.211 nan 4.420 nan 0.000 0.263 41 P C 0.976 178.317 177.300 0.068 0.000 1.195 41 P CA 1.978 65.124 63.100 0.076 0.000 0.762 41 P CB 0.505 32.269 31.700 0.106 0.000 0.799 42 G N 1.971 110.807 108.800 0.061 0.000 2.168 42 G HA2 -0.271 3.689 3.960 0.000 0.000 0.263 42 G HA3 -0.271 3.689 3.960 0.000 0.000 0.263 42 G C 0.150 175.076 174.900 0.043 0.000 0.977 42 G CA 0.091 45.222 45.100 0.051 0.000 0.659 42 G HN 0.567 nan 8.290 nan 0.000 0.533 43 Q N -0.863 118.964 119.800 0.046 0.000 2.852 43 Q HA 0.651 4.991 4.340 0.000 0.000 0.262 43 Q C 0.886 176.913 176.000 0.044 0.000 1.051 43 Q CA -0.614 55.214 55.803 0.042 0.000 0.894 43 Q CB 1.030 29.795 28.738 0.044 0.000 1.381 43 Q HN 0.377 nan 8.270 nan 0.000 0.501 44 G N -0.153 108.674 108.800 0.045 0.000 2.557 44 G HA2 0.506 4.466 3.960 0.000 0.000 0.292 44 G HA3 0.506 4.466 3.960 0.000 0.000 0.292 44 G C -0.691 174.255 174.900 0.075 0.000 1.237 44 G CA -0.770 44.359 45.100 0.048 0.000 0.978 44 G HN 0.338 nan 8.290 nan 0.000 0.498 45 L N 0.045 121.322 121.223 0.089 0.000 2.380 45 L HA 0.364 4.704 4.340 0.000 0.000 0.273 45 L C 0.394 177.364 176.870 0.166 0.000 1.138 45 L CA -0.036 54.894 54.840 0.150 0.000 0.832 45 L CB 1.108 43.269 42.059 0.169 0.000 1.124 45 L HN 0.541 nan 8.230 nan 0.000 0.454 46 E N 2.801 123.120 120.200 0.198 0.000 2.244 46 E HA 0.119 4.469 4.350 0.000 0.000 0.260 46 E C -1.481 175.294 176.600 0.291 0.000 0.884 46 E CA -0.797 55.729 56.400 0.210 0.000 0.777 46 E CB 1.169 30.955 29.700 0.143 0.000 1.197 46 E HN 0.484 nan 8.360 nan 0.000 0.416 47 W N 6.392 127.774 121.300 0.136 0.000 2.251 47 W HA 0.090 4.750 4.660 0.000 0.000 0.327 47 W C 0.327 176.952 176.519 0.178 0.000 1.361 47 W CA 0.267 57.708 57.345 0.161 0.000 1.234 47 W CB 0.662 30.201 29.460 0.133 0.000 1.212 47 W HN 0.706 nan 8.180 nan 0.000 0.557 48 M N 4.562 123.987 119.600 -0.292 0.000 2.615 48 M HA 0.343 4.823 4.480 0.000 0.000 0.262 48 M C 0.998 176.911 176.300 -0.644 0.000 1.198 48 M CA 0.979 56.114 55.300 -0.275 0.000 1.165 48 M CB 0.250 32.824 32.600 -0.043 0.000 1.310 48 M HN 0.583 nan 8.290 nan 0.000 0.494 49 G N 0.724 108.714 108.800 -1.349 0.000 2.343 49 G HA2 0.397 4.357 3.960 0.000 0.000 0.289 49 G HA3 0.397 4.357 3.960 0.000 0.000 0.289 49 G C -2.248 172.294 174.900 -0.597 0.000 1.295 49 G CA -0.789 43.603 45.100 -1.180 0.000 0.869 49 G HN 0.158 nan 8.290 nan 0.000 0.522 50 I N -0.272 120.210 120.570 -0.146 0.000 2.752 50 I HA 0.796 4.966 4.170 0.000 0.000 0.295 50 I C -1.573 174.550 176.117 0.010 0.000 1.219 50 I CA -1.242 60.038 61.300 -0.033 0.000 1.030 50 I CB 2.020 40.001 38.000 -0.032 0.000 1.259 50 I HN 0.791 nan 8.210 nan 0.000 0.423 51 I N 6.161 126.775 120.570 0.073 0.000 2.608 51 I HA 0.409 4.579 4.170 0.000 0.000 0.295 51 I C -1.143 175.072 176.117 0.164 0.000 1.049 51 I CA -0.621 60.747 61.300 0.112 0.000 1.063 51 I CB 1.974 40.075 38.000 0.167 0.000 1.248 51 I HN 0.665 nan 8.210 nan 0.000 0.424 52 N N 8.133 126.933 118.700 0.166 0.000 2.420 52 N HA 0.367 5.107 4.740 0.000 0.000 0.249 52 N C -1.861 173.625 175.510 -0.040 0.000 1.033 52 N CA -1.825 51.273 53.050 0.079 0.000 0.944 52 N CB 1.266 39.818 38.487 0.108 0.000 1.113 52 N HN 0.393 nan 8.380 nan 0.000 0.502 53 P HA -0.095 nan 4.420 nan 0.000 0.223 53 P C 0.184 177.430 177.300 -0.091 0.000 1.151 53 P CA 0.613 63.611 63.100 -0.169 0.000 0.787 53 P CB 0.243 31.581 31.700 -0.603 0.000 0.788 54 S N -0.372 115.254 115.700 -0.123 0.000 2.416 54 S HA 0.457 4.927 4.470 0.000 0.000 0.302 54 S C 1.379 175.955 174.600 -0.040 0.000 1.120 54 S CA 0.342 58.499 58.200 -0.071 0.000 1.067 54 S CB -1.330 61.805 63.200 -0.108 0.000 1.057 54 S HN 0.395 nan 8.310 nan 0.000 0.518 55 G N 3.477 112.276 108.800 -0.003 0.000 2.284 55 G HA2 -0.179 3.781 3.960 0.000 0.000 0.230 55 G HA3 -0.179 3.781 3.960 0.000 0.000 0.230 55 G C 1.147 176.063 174.900 0.026 0.000 1.021 55 G CA 0.354 45.459 45.100 0.009 0.000 0.619 55 G HN 2.092 nan 8.290 nan 0.000 0.510 56 G N -0.855 107.965 108.800 0.032 0.000 2.141 56 G HA2 0.093 4.053 3.960 0.000 0.000 0.242 56 G HA3 0.093 4.053 3.960 0.000 0.000 0.242 56 G C 0.722 175.648 174.900 0.044 0.000 0.982 56 G CA 1.420 46.553 45.100 0.055 0.000 0.662 56 G HN 2.413 nan 8.290 nan 0.000 0.527 57 S N 0.124 115.843 115.700 0.032 0.000 2.568 57 S HA 0.600 5.070 4.470 0.000 0.000 0.282 57 S C 0.360 174.952 174.600 -0.013 0.000 1.338 57 S CA 0.830 59.037 58.200 0.011 0.000 1.045 57 S CB 1.637 64.849 63.200 0.021 0.000 0.873 57 S HN 1.721 nan 8.310 nan 0.000 0.516 58 T N -1.129 113.360 114.554 -0.109 0.000 2.906 58 T HA 0.714 5.064 4.350 0.000 0.000 0.295 58 T C -0.776 173.705 174.700 -0.366 0.000 1.061 58 T CA -0.808 61.137 62.100 -0.259 0.000 1.000 58 T CB 1.694 70.275 68.868 -0.478 0.000 1.103 58 T HN 0.603 nan 8.240 nan 0.000 0.486 59 T N 2.302 116.643 114.554 -0.354 0.000 2.879 59 T HA 0.569 4.919 4.350 0.000 0.000 0.290 59 T C -1.542 173.023 174.700 -0.225 0.000 0.993 59 T CA -0.475 61.483 62.100 -0.237 0.000 0.975 59 T CB 0.519 69.412 68.868 0.042 0.000 0.981 59 T HN 0.552 nan 8.240 nan 0.000 0.439 60 Y N 1.117 121.442 120.300 0.042 0.000 2.457 60 Y HA 0.673 5.223 4.550 0.000 0.000 0.333 60 Y C 0.674 176.614 175.900 0.067 0.000 1.119 60 Y CA -1.856 56.215 58.100 -0.048 0.000 1.143 60 Y CB 0.795 39.232 38.460 -0.038 0.000 1.230 60 Y HN 0.791 nan 8.280 nan 0.000 0.469 61 A N 2.524 125.455 122.820 0.184 0.000 2.567 61 A HA -0.026 4.294 4.320 0.000 0.000 0.240 61 A C 1.619 179.334 177.584 0.218 0.000 1.053 61 A CA -0.182 52.028 52.037 0.288 0.000 0.755 61 A CB 0.257 19.388 19.000 0.217 0.000 0.978 61 A HN 0.889 nan 8.150 nan 0.000 0.507 62 Q N 1.997 121.922 119.800 0.208 0.000 2.152 62 Q HA -0.203 4.137 4.340 0.000 0.000 0.206 62 Q C 1.397 177.464 176.000 0.112 0.000 0.985 62 Q CA 2.250 58.141 55.803 0.148 0.000 0.863 62 Q CB -0.097 28.716 28.738 0.125 0.000 0.904 62 Q HN 0.870 nan 8.270 nan 0.000 0.422 63 K N -0.218 120.248 120.400 0.110 0.000 2.362 63 K HA -0.019 4.301 4.320 0.000 0.000 0.200 63 K C 1.849 178.484 176.600 0.058 0.000 1.046 63 K CA 0.542 56.877 56.287 0.080 0.000 0.952 63 K CB 0.179 32.728 32.500 0.083 0.000 0.753 63 K HN 0.244 nan 8.250 nan 0.000 0.466 64 L N 0.541 121.797 121.223 0.054 0.000 2.664 64 L HA 0.077 4.417 4.340 0.000 0.000 0.233 64 L C 0.218 177.072 176.870 -0.027 0.000 1.113 64 L CA -0.144 54.696 54.840 0.000 0.000 0.896 64 L CB 0.249 42.288 42.059 -0.034 0.000 1.163 64 L HN 0.097 nan 8.230 nan 0.000 0.497 65 Q N 0.697 120.521 119.800 0.041 0.000 2.263 65 Q HA 0.168 4.508 4.340 0.000 0.000 0.289 65 Q C 1.127 177.140 176.000 0.021 0.000 1.061 65 Q CA 1.006 56.850 55.803 0.067 0.000 0.927 65 Q CB 0.457 29.273 28.738 0.129 0.000 1.154 65 Q HN 0.408 nan 8.270 nan 0.000 0.378 66 G N 2.778 111.576 108.800 -0.003 0.000 2.213 66 G HA2 -0.289 3.671 3.960 0.000 0.000 0.226 66 G HA3 -0.289 3.671 3.960 0.000 0.000 0.226 66 G C 0.561 175.429 174.900 -0.054 0.000 0.992 66 G CA 0.253 45.346 45.100 -0.013 0.000 0.632 66 G HN 0.701 nan 8.290 nan 0.000 0.511 67 R N -0.854 119.587 120.500 -0.100 0.000 2.519 67 R HA 0.614 4.954 4.340 0.000 0.000 0.375 67 R C -0.150 176.035 176.300 -0.192 0.000 0.926 67 R CA 0.288 56.318 56.100 -0.116 0.000 1.166 67 R CB 0.492 30.748 30.300 -0.074 0.000 1.626 67 R HN 0.674 nan 8.270 nan 0.000 0.529 68 V N 1.267 120.992 119.914 -0.315 0.000 2.581 68 V HA 0.603 4.723 4.120 0.000 0.000 0.303 68 V C -1.150 174.553 176.094 -0.651 0.000 1.041 68 V CA -0.157 61.861 62.300 -0.469 0.000 0.907 68 V CB 2.108 33.608 31.823 -0.538 0.000 0.994 68 V HN 0.333 nan 8.190 nan 0.000 0.442 69 T N 7.953 122.233 114.554 -0.456 0.000 2.937 69 T HA 0.543 4.893 4.350 0.000 0.000 0.297 69 T C -0.573 174.037 174.700 -0.149 0.000 0.991 69 T CA -0.304 61.642 62.100 -0.257 0.000 0.990 69 T CB 1.232 70.028 68.868 -0.120 0.000 0.991 69 T HN 0.630 nan 8.240 nan 0.000 0.440 70 M N 3.044 122.698 119.600 0.090 0.000 2.336 70 M HA 0.631 5.111 4.480 0.000 0.000 0.342 70 M C 0.197 176.607 176.300 0.183 0.000 1.128 70 M CA -0.604 54.770 55.300 0.124 0.000 1.016 70 M CB 2.058 34.806 32.600 0.247 0.000 1.665 70 M HN 0.777 nan 8.290 nan 0.000 0.445 71 T N -0.464 114.217 114.554 0.210 0.000 2.812 71 T HA 0.892 5.242 4.350 0.000 0.000 0.294 71 T C -1.097 173.808 174.700 0.342 0.000 1.159 71 T CA -1.140 61.098 62.100 0.230 0.000 1.008 71 T CB 2.296 71.262 68.868 0.163 0.000 1.289 71 T HN 0.793 nan 8.240 nan 0.000 0.514 72 R N 0.516 121.205 120.500 0.316 0.000 2.739 72 R HA 0.620 4.960 4.340 0.000 0.000 0.271 72 R C -2.363 174.129 176.300 0.319 0.000 1.010 72 R CA -0.592 55.730 56.100 0.370 0.000 0.897 72 R CB 1.487 32.012 30.300 0.374 0.000 1.236 72 R HN 0.746 nan 8.270 nan 0.000 0.466 73 D N 1.431 122.008 120.400 0.295 0.000 2.462 73 D HA 0.172 4.812 4.640 0.000 0.000 0.245 73 D C 0.555 176.905 176.300 0.084 0.000 1.122 73 D CA -0.270 53.839 54.000 0.180 0.000 0.864 73 D CB 1.833 42.747 40.800 0.189 0.000 1.098 73 D HN 0.621 nan 8.370 nan 0.000 0.541 74 T N -0.153 114.483 114.554 0.137 0.000 2.995 74 T HA -0.123 4.227 4.350 0.000 0.000 0.269 74 T C 1.716 176.388 174.700 -0.048 0.000 1.091 74 T CA 1.197 63.382 62.100 0.143 0.000 1.128 74 T CB -0.097 68.899 68.868 0.213 0.000 0.891 74 T HN 0.259 nan 8.240 nan 0.000 0.492 75 S N 2.004 117.677 115.700 -0.045 0.000 2.436 75 S HA -0.067 4.403 4.470 0.000 0.000 0.228 75 S C 2.049 176.569 174.600 -0.134 0.000 1.014 75 S CA 0.996 59.153 58.200 -0.070 0.000 0.950 75 S CB -0.969 62.212 63.200 -0.032 0.000 0.784 75 S HN 0.747 nan 8.310 nan 0.000 0.504 76 T N -2.164 112.288 114.554 -0.171 0.000 3.054 76 T HA 0.340 4.690 4.350 0.000 0.000 0.255 76 T C 0.461 174.926 174.700 -0.391 0.000 1.035 76 T CA 0.276 62.254 62.100 -0.203 0.000 0.941 76 T CB -0.440 68.366 68.868 -0.104 0.000 1.026 76 T HN 0.260 nan 8.240 nan 0.000 0.533 77 S N 1.039 116.311 115.700 -0.713 0.000 3.549 77 S HA -0.139 4.331 4.470 0.000 0.000 0.366 77 S C 0.134 174.119 174.600 -1.026 0.000 1.012 77 S CA 0.819 58.078 58.200 -1.567 0.000 1.141 77 S CB -2.206 60.359 63.200 -1.058 0.000 0.910 77 S HN 0.820 nan 8.310 nan 0.000 0.471 78 T N 1.223 115.435 114.554 -0.570 0.000 2.807 78 T HA 0.588 4.938 4.350 0.000 0.000 0.279 78 T C 0.162 174.793 174.700 -0.115 0.000 0.993 78 T CA -0.567 61.351 62.100 -0.303 0.000 0.970 78 T CB 1.825 70.483 68.868 -0.351 0.000 0.950 78 T HN 0.099 nan 8.240 nan 0.000 0.441 79 V N 3.424 123.318 119.914 -0.034 0.000 2.547 79 V HA 0.565 4.685 4.120 0.000 0.000 0.299 79 V C -1.196 174.907 176.094 0.014 0.000 1.040 79 V CA -0.848 61.548 62.300 0.160 0.000 0.913 79 V CB 1.202 33.247 31.823 0.370 0.000 0.992 79 V HN 0.815 nan 8.190 nan 0.000 0.449 80 Y N 3.156 123.641 120.300 0.308 0.000 2.485 80 Y HA 0.702 5.252 4.550 0.000 0.000 0.345 80 Y C 0.055 175.861 175.900 -0.155 0.000 0.998 80 Y CA -0.927 57.245 58.100 0.120 0.000 1.059 80 Y CB 2.060 40.538 38.460 0.030 0.000 1.234 80 Y HN 0.416 nan 8.280 nan 0.000 0.461 81 M N 3.298 122.655 119.600 -0.405 0.000 2.197 81 M HA 0.339 4.819 4.480 0.000 0.000 0.301 81 M C -1.640 174.378 176.300 -0.470 0.000 0.987 81 M CA -0.429 54.402 55.300 -0.782 0.000 0.921 81 M CB 1.647 33.133 32.600 -1.856 0.000 1.569 81 M HN 0.940 nan 8.290 nan 0.000 0.431 82 E N 4.419 124.416 120.200 -0.339 0.000 2.158 82 E HA 0.554 4.904 4.350 0.000 0.000 0.271 82 E C -2.037 174.396 176.600 -0.277 0.000 0.911 82 E CA -0.699 55.542 56.400 -0.265 0.000 0.767 82 E CB 1.823 31.413 29.700 -0.182 0.000 1.120 82 E HN 0.656 nan 8.360 nan 0.000 0.405 83 L N 3.507 124.574 121.223 -0.261 0.000 2.356 83 L HA 0.506 4.846 4.340 0.000 0.000 0.277 83 L C -1.105 175.675 176.870 -0.151 0.000 0.996 83 L CA -0.124 54.587 54.840 -0.214 0.000 0.822 83 L CB 1.837 43.763 42.059 -0.222 0.000 1.256 83 L HN 0.507 nan 8.230 nan 0.000 0.413 84 S N 1.540 117.169 115.700 -0.118 0.000 2.747 84 S HA 0.570 5.040 4.470 0.000 0.000 0.300 84 S C 0.116 174.683 174.600 -0.055 0.000 1.121 84 S CA -0.485 57.665 58.200 -0.083 0.000 0.995 84 S CB 1.537 64.690 63.200 -0.078 0.000 1.113 84 S HN 0.668 nan 8.310 nan 0.000 0.547 85 S N 0.414 116.091 115.700 -0.039 0.000 3.550 85 S HA -0.139 4.331 4.470 0.000 0.000 0.372 85 S C 0.032 174.625 174.600 -0.011 0.000 0.966 85 S CA 0.056 58.243 58.200 -0.022 0.000 1.229 85 S CB -1.699 61.490 63.200 -0.020 0.000 0.917 85 S HN 0.498 nan 8.310 nan 0.000 0.496 86 L N 1.278 122.497 121.223 -0.008 0.000 2.485 86 L HA 0.291 4.631 4.340 0.000 0.000 0.275 86 L C 1.052 177.938 176.870 0.027 0.000 1.207 86 L CA 0.398 55.245 54.840 0.012 0.000 0.855 86 L CB 0.299 42.367 42.059 0.014 0.000 1.114 86 L HN 0.543 nan 8.230 nan 0.000 0.485 87 R N 0.038 120.563 120.500 0.043 0.000 2.888 87 R HA 0.429 4.769 4.340 0.000 0.000 0.264 87 R C 0.820 177.160 176.300 0.068 0.000 1.045 87 R CA -0.221 55.904 56.100 0.042 0.000 0.962 87 R CB 1.196 31.513 30.300 0.027 0.000 1.210 87 R HN 0.553 nan 8.270 nan 0.000 0.479 88 S N 0.144 115.876 115.700 0.053 0.000 2.387 88 S HA -0.214 4.256 4.470 0.000 0.000 0.230 88 S C 1.118 175.775 174.600 0.095 0.000 1.035 88 S CA 1.678 59.923 58.200 0.076 0.000 1.014 88 S CB -0.440 62.770 63.200 0.018 0.000 0.836 88 S HN 0.742 nan 8.310 nan 0.000 0.466 89 E N 1.523 121.765 120.200 0.070 0.000 2.409 89 E HA -0.021 4.329 4.350 0.000 0.000 0.198 89 E C 1.095 177.752 176.600 0.095 0.000 1.024 89 E CA 0.934 57.377 56.400 0.071 0.000 0.861 89 E CB -0.240 29.491 29.700 0.052 0.000 0.788 89 E HN 0.598 nan 8.360 nan 0.000 0.521 90 D N 0.021 120.494 120.400 0.120 0.000 2.340 90 D HA -0.019 4.621 4.640 0.000 0.000 0.220 90 D C -0.091 176.352 176.300 0.238 0.000 1.039 90 D CA 0.374 54.481 54.000 0.179 0.000 0.866 90 D CB 0.023 40.924 40.800 0.169 0.000 0.913 90 D HN 0.030 nan 8.370 nan 0.000 0.523 91 T N 1.589 116.259 114.554 0.193 0.000 2.831 91 T HA 0.364 4.714 4.350 0.000 0.000 0.291 91 T C 0.224 175.013 174.700 0.149 0.000 0.981 91 T CA 0.139 62.361 62.100 0.203 0.000 1.174 91 T CB 0.638 69.630 68.868 0.207 0.000 0.929 91 T HN 0.147 nan 8.240 nan 0.000 0.532 92 A N 3.213 126.126 122.820 0.155 0.000 2.567 92 A HA 0.579 4.899 4.320 0.000 0.000 0.291 92 A C -0.925 176.642 177.584 -0.029 0.000 1.048 92 A CA -0.824 51.194 52.037 -0.032 0.000 0.661 92 A CB 0.897 19.707 19.000 -0.317 0.000 1.288 92 A HN 0.554 nan 8.150 nan 0.000 0.424 93 V N 1.480 121.322 119.914 -0.120 0.000 2.488 93 V HA 0.316 4.436 4.120 0.000 0.000 0.277 93 V C -0.972 174.907 176.094 -0.359 0.000 1.046 93 V CA 0.256 62.445 62.300 -0.186 0.000 0.986 93 V CB 0.168 31.826 31.823 -0.274 0.000 0.989 93 V HN 0.636 nan 8.190 nan 0.000 0.475 94 Y N 4.807 125.032 120.300 -0.125 0.000 2.335 94 Y HA 0.533 5.083 4.550 0.000 0.000 0.339 94 Y C -0.254 175.677 175.900 0.052 0.000 0.987 94 Y CA -0.494 57.651 58.100 0.075 0.000 1.140 94 Y CB 0.938 39.503 38.460 0.175 0.000 1.173 94 Y HN 0.525 nan 8.280 nan 0.000 0.486 95 Y N 1.681 122.216 120.300 0.391 0.000 2.360 95 Y HA 0.419 4.969 4.550 0.000 0.000 0.337 95 Y C 0.161 176.018 175.900 -0.072 0.000 1.039 95 Y CA -1.042 57.203 58.100 0.241 0.000 1.109 95 Y CB 1.280 39.967 38.460 0.377 0.000 1.201 95 Y HN 0.596 nan 8.280 nan 0.000 0.458 96 c N 3.184 121.587 118.600 -0.329 0.000 2.463 96 c HA 0.904 5.474 4.570 0.000 0.000 0.380 96 c C -0.109 173.717 174.090 -0.441 0.000 1.264 96 c CA -0.256 55.514 56.329 -0.930 0.000 2.161 96 c CB -1.029 40.901 42.510 -0.967 0.000 2.515 96 c HN 0.877 nan 8.230 nan 0.000 0.565 97 A N 5.858 128.381 122.820 -0.496 0.000 2.437 97 A HA 0.608 4.928 4.320 0.000 0.000 0.293 97 A C -0.567 176.878 177.584 -0.232 0.000 1.038 97 A CA -0.541 51.212 52.037 -0.474 0.000 0.708 97 A CB 0.744 19.062 19.000 -1.138 0.000 1.251 97 A HN 0.940 nan 8.150 nan 0.000 0.409 98 R N 1.578 122.008 120.500 -0.117 0.000 2.491 98 R HA 0.139 4.479 4.340 0.000 0.000 0.283 98 R C -0.365 175.954 176.300 0.031 0.000 1.072 98 R CA -0.082 55.988 56.100 -0.049 0.000 1.048 98 R CB 0.415 30.603 30.300 -0.187 0.000 0.983 98 R HN 0.881 nan 8.270 nan 0.000 0.450 99 D N 2.849 123.322 120.400 0.122 0.000 2.378 99 D HA -0.123 4.517 4.640 0.000 0.000 0.238 99 D C 1.418 177.734 176.300 0.027 0.000 1.180 99 D CA -0.073 54.007 54.000 0.133 0.000 0.895 99 D CB 0.466 41.346 40.800 0.133 0.000 1.192 99 D HN 0.583 nan 8.370 nan 0.000 0.438 100 W N 2.416 123.650 121.300 -0.110 0.000 2.374 100 W HA 0.030 4.690 4.660 0.000 0.000 0.288 100 W C 0.539 177.118 176.519 0.100 0.000 1.218 100 W CA 0.771 58.048 57.345 -0.113 0.000 1.245 100 W CB -0.526 28.689 29.460 -0.408 0.000 1.126 100 W HN 0.570 nan 8.180 nan 0.000 0.545 101 G N 0.288 108.710 108.800 -0.630 0.000 2.456 101 G HA2 -0.148 3.812 3.960 0.000 0.000 0.208 101 G HA3 -0.148 3.812 3.960 0.000 0.000 0.208 101 G C -0.099 174.024 174.900 -1.295 0.000 1.004 101 G CA -0.096 44.678 45.100 -0.543 0.000 0.791 101 G HN 0.289 nan 8.290 nan 0.000 0.537 102 S N 0.124 114.617 115.700 -2.012 0.000 2.558 102 S HA 0.196 4.666 4.470 0.000 0.000 0.291 102 S C 1.345 175.719 174.600 -0.376 0.000 1.306 102 S CA 0.361 57.949 58.200 -1.020 0.000 1.056 102 S CB 0.303 63.248 63.200 -0.425 0.000 0.836 102 S HN 0.318 nan 8.310 nan 0.000 0.504 103 N N 2.486 121.073 118.700 -0.188 0.000 2.336 103 N HA 0.139 4.879 4.740 0.000 0.000 0.189 103 N C -1.160 174.057 175.510 -0.489 0.000 1.113 103 N CA 0.406 53.227 53.050 -0.382 0.000 0.858 103 N CB 0.166 38.375 38.487 -0.463 0.000 0.970 103 N HN 0.564 nan 8.380 nan 0.000 0.471 104 Y N -1.707 118.701 120.300 0.181 0.000 2.553 104 Y HA 0.238 4.788 4.550 0.000 0.000 0.347 104 Y C 1.284 177.237 175.900 0.088 0.000 1.019 104 Y CA -0.933 57.284 58.100 0.196 0.000 1.032 104 Y CB 1.231 39.798 38.460 0.177 0.000 1.284 104 Y HN -0.390 nan 8.280 nan 0.000 0.466 105 V N -0.043 119.923 119.914 0.087 0.000 2.343 105 V HA -0.262 3.858 4.120 0.000 0.000 0.247 105 V C 0.611 176.711 176.094 0.010 0.000 1.051 105 V CA 1.263 63.420 62.300 -0.238 0.000 1.036 105 V CB -0.446 31.274 31.823 -0.171 0.000 0.654 105 V HN 0.798 nan 8.190 nan 0.000 0.451 106 W N 0.709 122.020 121.300 0.018 0.000 2.322 106 W HA 0.419 5.079 4.660 0.000 0.000 0.328 106 W C 1.230 177.805 176.519 0.093 0.000 1.395 106 W CA 0.988 58.348 57.345 0.026 0.000 1.267 106 W CB 0.201 29.665 29.460 0.007 0.000 1.259 106 W HN 0.377 nan 8.180 nan 0.000 0.560 107 G N 3.313 111.901 108.800 -0.352 0.000 2.157 107 G HA2 -0.313 3.647 3.960 0.000 0.000 0.248 107 G HA3 -0.313 3.647 3.960 0.000 0.000 0.248 107 G C 0.231 175.305 174.900 0.289 0.000 0.979 107 G CA 0.147 45.184 45.100 -0.104 0.000 0.650 107 G HN 1.060 nan 8.290 nan 0.000 0.529 108 S N -0.018 115.769 115.700 0.145 0.000 2.585 108 S HA 0.716 5.186 4.470 0.000 0.000 0.273 108 S C -0.205 174.568 174.600 0.288 0.000 1.339 108 S CA 0.423 58.727 58.200 0.173 0.000 1.028 108 S CB 1.184 64.383 63.200 -0.001 0.000 0.906 108 S HN 1.756 nan 8.310 nan 0.000 0.528 109 Y N -2.351 118.138 120.300 0.315 0.000 2.592 109 Y HA 0.705 5.255 4.550 0.000 0.000 0.334 109 Y C -3.377 172.384 175.900 -0.233 0.000 1.136 109 Y CA -3.023 55.042 58.100 -0.059 0.000 1.042 109 Y CB 0.486 38.947 38.460 0.002 0.000 1.325 109 Y HN 0.445 nan 8.280 nan 0.000 0.457 110 P HA 0.197 nan 4.420 nan 0.000 0.276 110 P C -0.637 176.652 177.300 -0.019 0.000 1.230 110 P CA -0.053 62.778 63.100 -0.449 0.000 0.776 110 P CB 2.590 33.799 31.700 -0.820 0.000 0.888 111 K N 2.617 122.973 120.400 -0.073 0.000 2.353 111 K HA 0.106 4.426 4.320 0.000 0.000 0.206 111 K C -0.205 176.306 176.600 -0.149 0.000 1.191 111 K CA 0.190 56.446 56.287 -0.052 0.000 0.897 111 K CB 0.373 32.767 32.500 -0.177 0.000 1.283 111 K HN 0.272 nan 8.250 nan 0.000 0.477 112 Y N 0.352 120.675 120.300 0.038 0.000 2.342 112 Y HA 0.286 4.836 4.550 0.000 0.000 0.338 112 Y C -0.982 174.943 175.900 0.042 0.000 0.965 112 Y CA -0.926 57.226 58.100 0.087 0.000 1.159 112 Y CB 0.605 39.048 38.460 -0.029 0.000 1.157 112 Y HN 0.040 nan 8.280 nan 0.000 0.486 113 W N 1.909 123.254 121.300 0.074 0.000 2.469 113 W HA 0.636 5.296 4.660 0.000 0.000 0.320 113 W C 0.666 177.228 176.519 0.073 0.000 1.086 113 W CA -1.021 56.336 57.345 0.021 0.000 1.211 113 W CB 1.160 30.558 29.460 -0.103 0.000 1.298 113 W HN 0.682 nan 8.180 nan 0.000 0.525 114 G N 1.711 110.680 108.800 0.281 0.000 2.683 114 G HA2 0.096 4.056 3.960 0.000 0.000 0.260 114 G HA3 0.096 4.056 3.960 0.000 0.000 0.260 114 G C 0.770 175.885 174.900 0.359 0.000 1.238 114 G CA -0.372 44.875 45.100 0.244 0.000 0.934 114 G HN 0.561 nan 8.290 nan 0.000 0.534 115 Q N -0.184 119.770 119.800 0.257 0.000 2.435 115 Q HA 0.219 4.559 4.340 0.000 0.000 0.207 115 Q C 0.862 177.024 176.000 0.270 0.000 0.956 115 Q CA 1.026 56.981 55.803 0.254 0.000 0.917 115 Q CB -0.430 28.397 28.738 0.148 0.000 0.997 115 Q HN 1.845 nan 8.270 nan 0.000 0.497 116 G N 0.216 109.141 108.800 0.209 0.000 2.705 116 G HA2 -0.150 3.810 3.960 0.000 0.000 0.686 116 G HA3 -0.150 3.810 3.960 0.000 0.000 0.686 116 G C -0.913 173.969 174.900 -0.030 0.000 1.285 116 G CA -0.217 44.795 45.100 -0.146 0.000 0.800 116 G HN 0.220 nan 8.290 nan 0.000 0.611 117 T N 1.895 116.442 114.554 -0.012 0.000 2.847 117 T HA 0.486 4.836 4.350 0.000 0.000 0.291 117 T C 0.017 174.768 174.700 0.086 0.000 0.998 117 T CA -0.450 61.692 62.100 0.069 0.000 0.967 117 T CB 1.500 70.450 68.868 0.137 0.000 0.954 117 T HN 1.064 nan 8.240 nan 0.000 0.441 118 L N 5.653 126.906 121.223 0.049 0.000 2.361 118 L HA 0.519 4.859 4.340 0.000 0.000 0.278 118 L C -0.743 176.180 176.870 0.089 0.000 1.113 118 L CA 0.121 55.001 54.840 0.067 0.000 0.849 118 L CB 0.343 42.416 42.059 0.024 0.000 1.155 118 L HN 0.420 nan 8.230 nan 0.000 0.452 119 V N 4.713 124.727 119.914 0.168 0.000 2.378 119 V HA 0.438 4.558 4.120 0.000 0.000 0.288 119 V C 0.116 176.288 176.094 0.130 0.000 1.016 119 V CA -0.513 61.856 62.300 0.114 0.000 0.840 119 V CB 1.532 33.393 31.823 0.064 0.000 0.994 119 V HN 0.840 nan 8.190 nan 0.000 0.431 120 T N 4.689 119.276 114.554 0.055 0.000 2.771 120 T HA 0.525 4.875 4.350 0.000 0.000 0.281 120 T C -0.229 174.549 174.700 0.129 0.000 0.982 120 T CA -0.334 61.803 62.100 0.061 0.000 0.978 120 T CB 1.510 70.308 68.868 -0.117 0.000 0.930 120 T HN 0.337 nan 8.240 nan 0.000 0.447 121 V N 3.374 123.472 119.914 0.307 0.000 2.347 121 V HA 0.737 4.857 4.120 0.000 0.000 0.280 121 V C 0.086 176.668 176.094 0.814 0.000 1.021 121 V CA -0.438 62.096 62.300 0.390 0.000 0.847 121 V CB 1.216 33.171 31.823 0.219 0.000 0.990 121 V HN 0.921 nan 8.190 nan 0.000 0.444 122 S N 3.076 119.386 115.700 1.018 0.000 2.537 122 S HA 0.425 4.895 4.470 0.000 0.000 0.270 122 S C -0.046 174.400 174.600 -0.257 0.000 1.142 122 S CA -0.197 57.417 58.200 -0.978 0.000 0.870 122 S CB 2.111 49.882 63.200 -25.715 0.000 1.112 122 S HN 0.961 nan 8.310 nan 0.000 0.466 123 S N 3.234 118.548 115.700 -0.643 0.000 4.087 123 S HA 0.619 5.089 4.470 0.000 0.000 0.213 123 S C 0.783 175.343 174.600 -0.068 0.000 1.415 123 S CA -0.024 58.055 58.200 -0.201 0.000 0.893 123 S CB -0.778 62.309 63.200 -0.188 0.000 1.529 123 S HN 1.921 nan 8.310 nan 0.000 0.457 124 A N 2.401 125.217 122.820 -0.005 0.000 2.831 124 A HA 0.006 4.326 4.320 0.000 0.000 0.542 124 A C 0.782 178.356 177.584 -0.017 0.000 2.017 124 A CA 0.597 52.554 52.037 -0.134 0.000 2.339 124 A CB -1.482 17.218 19.000 -0.501 0.000 1.390 124 A HN 2.019 nan 8.150 nan 0.000 0.611 125 S N 1.178 116.851 115.700 -0.045 0.000 2.548 125 S HA 0.509 4.979 4.470 0.000 0.000 0.277 125 S C 0.306 175.025 174.600 0.199 0.000 1.315 125 S CA 0.158 58.395 58.200 0.061 0.000 1.050 125 S CB 0.700 63.916 63.200 0.027 0.000 0.918 125 S HN 1.198 nan 8.310 nan 0.000 0.497 126 T N 3.291 117.997 114.554 0.253 0.000 2.930 126 T HA 0.276 4.626 4.350 0.000 0.000 0.306 126 T C 0.024 174.886 174.700 0.270 0.000 1.045 126 T CA -0.098 62.201 62.100 0.332 0.000 1.134 126 T CB 0.208 69.205 68.868 0.215 0.000 0.961 126 T HN 0.715 nan 8.240 nan 0.000 0.545 127 K N 1.452 122.052 120.400 0.334 0.000 2.553 127 K HA 0.512 4.832 4.320 0.000 0.000 0.250 127 K C -0.050 176.679 176.600 0.215 0.000 0.953 127 K CA -0.672 55.752 56.287 0.228 0.000 0.800 127 K CB 1.503 34.108 32.500 0.176 0.000 1.243 127 K HN 0.770 nan 8.250 nan 0.000 0.435 128 G N 3.849 112.747 108.800 0.164 0.000 2.503 128 G HA2 0.343 4.303 3.960 0.000 0.000 0.257 128 G HA3 0.343 4.303 3.960 0.000 0.000 0.257 128 G C -2.427 172.472 174.900 -0.002 0.000 1.214 128 G CA -1.020 44.138 45.100 0.095 0.000 0.839 128 G HN 0.409 nan 8.290 nan 0.000 0.559 129 P HA 0.210 nan 4.420 nan 0.000 0.277 129 P C -0.236 177.009 177.300 -0.092 0.000 1.240 129 P CA -0.336 62.739 63.100 -0.041 0.000 0.798 129 P CB 1.330 32.965 31.700 -0.108 0.000 0.979 130 S N 0.268 115.895 115.700 -0.121 0.000 2.562 130 S HA 0.375 4.845 4.470 0.000 0.000 0.275 130 S C -0.052 174.239 174.600 -0.514 0.000 1.281 130 S CA -0.524 57.471 58.200 -0.341 0.000 1.045 130 S CB 0.562 63.542 63.200 -0.366 0.000 0.962 130 S HN 0.211 nan 8.310 nan 0.000 0.503 131 V N 4.085 123.612 119.914 -0.645 0.000 2.444 131 V HA 0.537 4.657 4.120 0.000 0.000 0.294 131 V C -1.212 174.527 176.094 -0.591 0.000 1.022 131 V CA -0.579 61.437 62.300 -0.474 0.000 0.850 131 V CB 0.777 32.448 31.823 -0.254 0.000 0.992 131 V HN 0.729 nan 8.190 nan 0.000 0.426 132 F N 5.892 125.849 119.950 0.011 0.000 2.532 132 F HA 0.658 5.185 4.527 0.000 0.000 0.321 132 F C -2.227 173.592 175.800 0.033 0.000 1.089 132 F CA -2.858 55.154 58.000 0.020 0.000 0.926 132 F CB 2.169 41.182 39.000 0.021 0.000 1.168 132 F HN 0.273 nan 8.300 nan 0.000 0.459 133 P HA 0.260 nan 4.420 nan 0.000 0.279 133 P C -0.993 176.402 177.300 0.158 0.000 1.239 133 P CA -0.187 63.017 63.100 0.173 0.000 0.789 133 P CB 1.318 33.106 31.700 0.147 0.000 0.933 134 L N 2.229 123.540 121.223 0.146 0.000 2.313 134 L HA 0.485 4.825 4.340 0.000 0.000 0.273 134 L C 0.823 177.736 176.870 0.071 0.000 1.028 134 L CA -0.895 54.002 54.840 0.095 0.000 0.871 134 L CB 0.963 43.073 42.059 0.086 0.000 1.242 134 L HN 0.366 nan 8.230 nan 0.000 0.434 135 A N 5.758 128.611 122.820 0.055 0.000 2.407 135 A HA 0.580 4.900 4.320 0.000 0.000 0.248 135 A C -2.140 175.449 177.584 0.008 0.000 1.082 135 A CA -0.962 51.100 52.037 0.043 0.000 0.785 135 A CB -0.207 18.822 19.000 0.047 0.000 1.020 135 A HN 0.408 nan 8.150 nan 0.000 0.489 136 P HA 0.109 nan 4.420 nan 0.000 0.274 136 P C 0.166 177.448 177.300 -0.029 0.000 1.237 136 P CA -0.193 62.875 63.100 -0.053 0.000 0.793 136 P CB 0.738 32.377 31.700 -0.101 0.000 0.977 137 S N 0.758 116.437 115.700 -0.034 0.000 2.558 137 S HA -0.005 4.465 4.470 0.000 0.000 0.287 137 S C 1.474 176.087 174.600 0.020 0.000 1.321 137 S CA 0.257 58.454 58.200 -0.006 0.000 1.048 137 S CB -0.276 62.918 63.200 -0.010 0.000 0.844 137 S HN 0.516 nan 8.310 nan 0.000 0.512 138 S N 3.263 119.005 115.700 0.069 0.000 2.562 138 S HA 0.152 4.622 4.470 0.000 0.000 0.221 138 S C 0.395 175.112 174.600 0.195 0.000 0.975 138 S CA -0.131 58.164 58.200 0.160 0.000 0.918 138 S CB -0.281 62.985 63.200 0.110 0.000 0.772 138 S HN 0.731 nan 8.310 nan 0.000 0.531 139 K N 1.927 122.399 120.400 0.119 0.000 2.469 139 K HA 0.209 4.529 4.320 0.000 0.000 0.274 139 K C -0.246 176.470 176.600 0.193 0.000 0.983 139 K CA 0.257 56.609 56.287 0.109 0.000 0.974 139 K CB 0.427 32.960 32.500 0.056 0.000 0.913 139 K HN 0.195 nan 8.250 nan 0.000 0.493 140 S N 1.836 117.616 115.700 0.134 0.000 2.789 140 S HA 0.262 4.732 4.470 0.000 0.000 0.286 140 S C -1.159 173.482 174.600 0.068 0.000 1.153 140 S CA -0.537 57.744 58.200 0.136 0.000 1.084 140 S CB 1.163 64.395 63.200 0.053 0.000 1.036 140 S HN 0.546 nan 8.310 nan 0.000 0.484 141 T N 2.881 117.473 114.554 0.062 0.000 2.903 141 T HA 0.536 4.886 4.350 0.000 0.000 0.299 141 T C -0.610 174.111 174.700 0.035 0.000 1.093 141 T CA -0.410 61.713 62.100 0.037 0.000 1.002 141 T CB 1.490 70.374 68.868 0.027 0.000 1.127 141 T HN 0.512 nan 8.240 nan 0.000 0.488 142 S N 1.731 117.446 115.700 0.025 0.000 2.544 142 S HA 0.384 4.854 4.470 0.000 0.000 0.290 142 S C 1.509 176.121 174.600 0.019 0.000 1.276 142 S CA 0.814 59.027 58.200 0.022 0.000 1.075 142 S CB 0.202 63.411 63.200 0.016 0.000 0.849 142 S HN 1.438 nan 8.310 nan 0.000 0.494 143 G N 2.764 111.576 108.800 0.020 0.000 2.166 143 G HA2 -0.211 3.749 3.960 0.000 0.000 0.260 143 G HA3 -0.211 3.749 3.960 0.000 0.000 0.260 143 G C 0.431 175.337 174.900 0.011 0.000 0.986 143 G CA -0.049 45.059 45.100 0.014 0.000 0.683 143 G HN 1.115 nan 8.290 nan 0.000 0.527 144 G N -0.515 108.294 108.800 0.016 0.000 2.569 144 G HA2 0.668 4.628 3.960 0.000 0.000 0.249 144 G HA3 0.668 4.628 3.960 0.000 0.000 0.249 144 G C 0.387 175.284 174.900 -0.004 0.000 1.216 144 G CA 0.980 46.086 45.100 0.009 0.000 0.845 144 G HN 1.414 nan 8.290 nan 0.000 0.568 145 T N -2.536 112.008 114.554 -0.017 0.000 2.907 145 T HA 0.804 5.154 4.350 0.000 0.000 0.290 145 T C -0.384 174.283 174.700 -0.056 0.000 1.066 145 T CA -0.290 61.786 62.100 -0.040 0.000 1.012 145 T CB 2.156 70.999 68.868 -0.040 0.000 1.184 145 T HN 1.543 nan 8.240 nan 0.000 0.522 146 A N 0.373 123.138 122.820 -0.091 0.000 2.515 146 A HA 0.897 5.217 4.320 0.000 0.000 0.298 146 A C -0.414 177.090 177.584 -0.134 0.000 1.059 146 A CA -0.805 51.169 52.037 -0.104 0.000 0.698 146 A CB 1.321 20.241 19.000 -0.134 0.000 1.289 146 A HN 1.543 nan 8.150 nan 0.000 0.404 147 A N 1.148 123.902 122.820 -0.109 0.000 2.290 147 A HA 0.727 5.047 4.320 0.000 0.000 0.310 147 A C -0.386 177.117 177.584 -0.136 0.000 1.202 147 A CA -0.281 51.683 52.037 -0.122 0.000 0.837 147 A CB -0.072 18.889 19.000 -0.066 0.000 1.139 147 A HN 1.958 nan 8.150 nan 0.000 0.509 148 L N 0.334 121.438 121.223 -0.199 0.000 2.359 148 L HA 1.098 5.438 4.340 0.000 0.000 0.256 148 L C 0.071 176.878 176.870 -0.104 0.000 1.026 148 L CA -0.114 54.636 54.840 -0.149 0.000 0.828 148 L CB 1.587 43.517 42.059 -0.215 0.000 1.406 148 L HN 1.089 nan 8.230 nan 0.000 0.413 149 G N -1.216 107.641 108.800 0.095 0.000 2.490 149 G HA2 0.593 4.553 3.960 0.000 0.000 0.308 149 G HA3 0.593 4.553 3.960 0.000 0.000 0.308 149 G C -1.617 173.536 174.900 0.422 0.000 1.286 149 G CA -0.119 45.170 45.100 0.316 0.000 0.825 149 G HN 1.391 nan 8.290 nan 0.000 0.479 150 c N -1.195 117.633 118.600 0.379 0.000 2.698 150 c HA 0.833 5.403 4.570 0.000 0.000 0.309 150 c C -0.685 173.491 174.090 0.144 0.000 1.186 150 c CA -1.135 55.307 56.329 0.188 0.000 1.474 150 c CB 0.554 43.080 42.510 0.026 0.000 2.020 150 c HN 0.999 nan 8.230 nan 0.000 0.474 151 L N 3.379 124.684 121.223 0.137 0.000 2.272 151 L HA 0.735 5.075 4.340 0.000 0.000 0.289 151 L C -0.477 176.456 176.870 0.105 0.000 1.032 151 L CA -0.183 54.744 54.840 0.146 0.000 0.810 151 L CB 1.287 43.473 42.059 0.211 0.000 1.205 151 L HN 0.713 nan 8.230 nan 0.000 0.422 152 V N 5.884 125.855 119.914 0.094 0.000 2.294 152 V HA 0.391 4.511 4.120 0.000 0.000 0.272 152 V C 0.044 176.238 176.094 0.167 0.000 1.027 152 V CA -0.630 61.705 62.300 0.058 0.000 0.823 152 V CB 0.746 32.576 31.823 0.012 0.000 1.030 152 V HN 0.769 nan 8.190 nan 0.000 0.457 153 K N 3.686 124.164 120.400 0.131 0.000 2.206 153 K HA 0.402 4.722 4.320 0.000 0.000 0.264 153 K C -0.733 175.965 176.600 0.163 0.000 0.967 153 K CA -0.419 55.975 56.287 0.179 0.000 0.844 153 K CB 0.805 33.460 32.500 0.259 0.000 1.099 153 K HN 0.627 nan 8.250 nan 0.000 0.441 154 D N 2.712 123.190 120.400 0.129 0.000 2.990 154 D HA -0.210 4.430 4.640 0.000 0.000 0.245 154 D C -1.330 175.039 176.300 0.114 0.000 1.120 154 D CA 1.245 55.288 54.000 0.071 0.000 0.838 154 D CB -1.210 39.634 40.800 0.073 0.000 1.000 154 D HN 0.541 nan 8.370 nan 0.000 0.420 155 Y N -1.104 119.227 120.300 0.052 0.000 2.598 155 Y HA 0.826 5.376 4.550 0.000 0.000 0.340 155 Y C -0.988 175.054 175.900 0.236 0.000 1.038 155 Y CA -1.729 56.352 58.100 -0.032 0.000 1.100 155 Y CB 1.637 39.867 38.460 -0.383 0.000 1.281 155 Y HN 0.016 nan 8.280 nan 0.000 0.488 156 F N 3.380 123.470 119.950 0.233 0.000 2.635 156 F HA 0.677 5.204 4.527 0.000 0.000 0.314 156 F C -3.068 172.990 175.800 0.430 0.000 1.119 156 F CA -2.087 56.113 58.000 0.333 0.000 1.000 156 F CB 2.428 41.540 39.000 0.187 0.000 1.278 156 F HN 0.443 nan 8.300 nan 0.000 0.446 157 P HA 0.233 nan 4.420 nan 0.000 0.310 157 P C -0.920 176.326 177.300 -0.089 0.000 1.309 157 P CA -0.239 62.342 63.100 -0.865 0.000 0.769 157 P CB 1.005 32.108 31.700 -0.996 0.000 1.327 158 E N 0.181 120.202 120.200 -0.299 0.000 2.425 158 E HA 0.162 4.512 4.350 0.000 0.000 0.258 158 E C -1.818 174.729 176.600 -0.088 0.000 1.151 158 E CA -0.730 55.569 56.400 -0.169 0.000 0.958 158 E CB -0.539 28.977 29.700 -0.308 0.000 0.968 158 E HN 0.429 nan 8.360 nan 0.000 0.451 159 P HA 0.339 nan 4.420 nan 0.000 0.290 159 P C -1.023 176.242 177.300 -0.059 0.000 1.302 159 P CA -0.662 62.407 63.100 -0.051 0.000 0.893 159 P CB 1.545 33.208 31.700 -0.062 0.000 1.272 160 V N -3.070 116.758 119.914 -0.144 0.000 2.876 160 V HA 0.862 4.982 4.120 0.000 0.000 0.312 160 V C -0.307 175.711 176.094 -0.126 0.000 1.085 160 V CA -0.705 61.467 62.300 -0.212 0.000 0.945 160 V CB 1.240 32.747 31.823 -0.527 0.000 1.017 160 V HN 0.782 nan 8.190 nan 0.000 0.428 161 T N 0.438 114.926 114.554 -0.109 0.000 2.918 161 T HA 0.859 5.209 4.350 0.000 0.000 0.286 161 T C -0.662 173.983 174.700 -0.091 0.000 1.026 161 T CA -0.776 61.281 62.100 -0.073 0.000 1.031 161 T CB 1.731 70.565 68.868 -0.056 0.000 1.046 161 T HN 1.045 nan 8.240 nan 0.000 0.479 162 V N 2.437 122.312 119.914 -0.064 0.000 2.577 162 V HA 0.736 4.856 4.120 0.000 0.000 0.303 162 V C 0.004 176.051 176.094 -0.078 0.000 1.042 162 V CA -0.785 61.447 62.300 -0.114 0.000 0.872 162 V CB 1.676 33.447 31.823 -0.087 0.000 0.998 162 V HN 1.306 nan 8.190 nan 0.000 0.423 163 S N 2.563 118.171 115.700 -0.153 0.000 2.671 163 S HA 0.842 5.312 4.470 0.000 0.000 0.299 163 S C -1.682 172.784 174.600 -0.223 0.000 1.116 163 S CA -0.800 57.366 58.200 -0.056 0.000 0.912 163 S CB 1.957 65.154 63.200 -0.005 0.000 1.130 163 S HN 0.521 nan 8.310 nan 0.000 0.501 164 W N 0.756 122.080 121.300 0.040 0.000 2.656 164 W HA 0.533 5.193 4.660 0.000 0.000 0.327 164 W C -0.276 176.276 176.519 0.055 0.000 1.041 164 W CA -0.278 57.104 57.345 0.060 0.000 1.229 164 W CB 0.781 30.291 29.460 0.084 0.000 1.397 164 W HN 0.821 nan 8.180 nan 0.000 0.479 165 N N 1.985 120.825 118.700 0.233 0.000 2.714 165 N HA -0.243 4.497 4.740 0.000 0.000 0.252 165 N C 0.189 175.752 175.510 0.088 0.000 1.014 165 N CA 1.625 54.763 53.050 0.146 0.000 0.735 165 N CB -1.688 36.899 38.487 0.166 0.000 0.924 165 N HN 0.536 nan 8.380 nan 0.000 0.540 166 S N -2.885 112.845 115.700 0.049 0.000 3.561 166 S HA -0.152 4.318 4.470 0.000 0.000 0.318 166 S C 1.353 175.978 174.600 0.042 0.000 1.181 166 S CA 1.756 59.972 58.200 0.026 0.000 0.916 166 S CB -1.540 61.671 63.200 0.018 0.000 0.966 166 S HN 1.727 nan 8.310 nan 0.000 0.550 167 G N -0.442 108.402 108.800 0.074 0.000 2.176 167 G HA2 -0.146 3.814 3.960 0.000 0.000 0.253 167 G HA3 -0.146 3.814 3.960 0.000 0.000 0.253 167 G C 0.849 175.799 174.900 0.083 0.000 0.979 167 G CA 0.925 46.073 45.100 0.080 0.000 0.641 167 G HN 1.693 nan 8.290 nan 0.000 0.530 168 A N -0.896 121.975 122.820 0.085 0.000 2.014 168 A HA 0.540 4.860 4.320 0.000 0.000 0.218 168 A C 1.240 178.878 177.584 0.090 0.000 1.163 168 A CA 1.652 53.733 52.037 0.073 0.000 0.652 168 A CB 0.054 19.088 19.000 0.058 0.000 0.808 168 A HN 1.335 nan 8.150 nan 0.000 0.449 169 L N 1.017 122.324 121.223 0.140 0.000 2.262 169 L HA 0.474 4.814 4.340 0.000 0.000 0.288 169 L C 0.873 177.822 176.870 0.131 0.000 1.035 169 L CA 0.922 55.847 54.840 0.143 0.000 0.820 169 L CB 1.251 43.437 42.059 0.212 0.000 1.204 169 L HN 0.267 nan 8.230 nan 0.000 0.424 170 T N -1.345 113.252 114.554 0.072 0.000 2.980 170 T HA 0.220 4.570 4.350 0.000 0.000 0.252 170 T C 0.700 175.405 174.700 0.010 0.000 0.962 170 T CA 0.080 62.213 62.100 0.054 0.000 0.932 170 T CB -0.111 68.786 68.868 0.049 0.000 1.188 170 T HN 0.429 nan 8.240 nan 0.000 0.500 171 S N 1.469 117.168 115.700 -0.002 0.000 2.516 171 S HA 0.480 4.950 4.470 0.000 0.000 0.282 171 S C 1.508 176.075 174.600 -0.054 0.000 1.286 171 S CA 0.409 58.596 58.200 -0.022 0.000 1.066 171 S CB 0.268 63.460 63.200 -0.013 0.000 0.884 171 S HN 1.112 nan 8.310 nan 0.000 0.491 172 G N 2.003 110.768 108.800 -0.059 0.000 2.162 172 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 172 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 172 G C 0.108 174.950 174.900 -0.096 0.000 0.976 172 G CA 0.030 45.083 45.100 -0.078 0.000 0.655 172 G HN 0.695 nan 8.290 nan 0.000 0.533 173 V N 0.553 120.417 119.914 -0.082 0.000 2.530 173 V HA 0.504 4.624 4.120 0.000 0.000 0.282 173 V C 0.394 176.522 176.094 0.056 0.000 1.048 173 V CA -0.046 62.222 62.300 -0.054 0.000 0.997 173 V CB 1.517 33.343 31.823 0.005 0.000 0.987 173 V HN 0.441 nan 8.190 nan 0.000 0.477 174 H N 2.511 121.576 119.070 -0.010 0.000 3.078 174 H HA 0.403 4.959 4.556 0.000 0.000 0.319 174 H C -0.730 174.630 175.328 0.053 0.000 0.995 174 H CA -0.524 55.491 56.048 -0.055 0.000 1.417 174 H CB 1.065 30.757 29.762 -0.117 0.000 1.598 174 H HN 0.679 nan 8.280 nan 0.000 0.515 175 T N 5.893 120.612 114.554 0.275 0.000 2.749 175 T HA 0.195 4.545 4.350 0.000 0.000 0.287 175 T C -0.416 174.380 174.700 0.161 0.000 0.970 175 T CA -0.327 61.926 62.100 0.256 0.000 0.980 175 T CB 0.080 69.076 68.868 0.213 0.000 0.924 175 T HN 0.253 nan 8.240 nan 0.000 0.456 176 F N 3.876 123.861 119.950 0.059 0.000 2.384 176 F HA 0.407 4.934 4.527 0.000 0.000 0.338 176 F C -1.671 174.176 175.800 0.077 0.000 1.103 176 F CA -2.390 55.624 58.000 0.024 0.000 1.157 176 F CB 0.275 39.235 39.000 -0.067 0.000 1.167 176 F HN 0.350 nan 8.300 nan 0.000 0.529 177 P HA 0.126 nan 4.420 nan 0.000 0.267 177 P C -0.890 176.536 177.300 0.210 0.000 1.200 177 P CA -0.222 62.989 63.100 0.184 0.000 0.772 177 P CB 0.437 32.226 31.700 0.149 0.000 0.855 178 A N 2.700 125.641 122.820 0.203 0.000 2.407 178 A HA 0.269 4.589 4.320 0.000 0.000 0.248 178 A C 0.022 177.733 177.584 0.212 0.000 1.082 178 A CA -0.291 51.886 52.037 0.233 0.000 0.785 178 A CB 0.153 19.325 19.000 0.286 0.000 1.020 178 A HN 0.445 nan 8.150 nan 0.000 0.489 179 V N 2.966 122.981 119.914 0.168 0.000 2.567 179 V HA 0.457 4.577 4.120 0.000 0.000 0.289 179 V C -0.516 175.620 176.094 0.069 0.000 1.049 179 V CA -0.603 61.761 62.300 0.106 0.000 0.969 179 V CB 1.270 33.124 31.823 0.052 0.000 0.995 179 V HN 0.834 nan 8.190 nan 0.000 0.471 180 L N 7.188 128.403 121.223 -0.014 0.000 2.262 180 L HA 0.478 4.818 4.340 0.000 0.000 0.288 180 L C 0.143 176.906 176.870 -0.179 0.000 1.035 180 L CA 0.392 55.080 54.840 -0.253 0.000 0.820 180 L CB 1.119 43.000 42.059 -0.298 0.000 1.204 180 L HN 0.745 nan 8.230 nan 0.000 0.424 181 Q N 1.749 121.432 119.800 -0.195 0.000 2.318 181 Q HA 0.217 4.557 4.340 0.000 0.000 0.222 181 Q C 1.183 177.107 176.000 -0.126 0.000 1.003 181 Q CA 0.311 56.041 55.803 -0.122 0.000 0.936 181 Q CB 1.148 29.830 28.738 -0.093 0.000 1.204 181 Q HN 0.831 nan 8.270 nan 0.000 0.524 182 S N -0.667 114.981 115.700 -0.086 0.000 2.469 182 S HA -0.158 4.312 4.470 0.000 0.000 0.238 182 S C 1.757 176.303 174.600 -0.091 0.000 0.998 182 S CA 1.278 59.431 58.200 -0.078 0.000 0.957 182 S CB -0.297 62.870 63.200 -0.054 0.000 0.764 182 S HN 0.656 nan 8.310 nan 0.000 0.514 183 S N 0.744 116.386 115.700 -0.098 0.000 2.515 183 S HA 0.315 4.785 4.470 0.000 0.000 0.231 183 S C 1.758 176.269 174.600 -0.147 0.000 0.987 183 S CA 0.657 58.796 58.200 -0.103 0.000 0.936 183 S CB -0.944 62.206 63.200 -0.085 0.000 0.766 183 S HN 1.504 nan 8.310 nan 0.000 0.528 184 G N 0.412 109.101 108.800 -0.184 0.000 2.176 184 G HA2 -0.209 3.751 3.960 0.000 0.000 0.253 184 G HA3 -0.209 3.751 3.960 0.000 0.000 0.253 184 G C -0.112 174.615 174.900 -0.288 0.000 0.979 184 G CA 0.282 45.231 45.100 -0.252 0.000 0.641 184 G HN 0.543 nan 8.290 nan 0.000 0.530 185 L N -0.178 120.902 121.223 -0.237 0.000 2.334 185 L HA 0.701 5.041 4.340 0.000 0.000 0.275 185 L C 0.395 177.065 176.870 -0.333 0.000 1.036 185 L CA -1.498 53.231 54.840 -0.186 0.000 0.807 185 L CB 1.015 43.025 42.059 -0.083 0.000 1.231 185 L HN 0.080 nan 8.230 nan 0.000 0.438 186 Y N 0.062 120.142 120.300 -0.367 0.000 2.335 186 Y HA 0.467 5.017 4.550 0.000 0.000 0.323 186 Y C 0.392 176.001 175.900 -0.485 0.000 1.224 186 Y CA -0.228 57.545 58.100 -0.545 0.000 1.241 186 Y CB 1.828 39.659 38.460 -1.047 0.000 1.235 186 Y HN 0.451 nan 8.280 nan 0.000 0.492 187 S N 2.073 117.770 115.700 -0.006 0.000 2.546 187 S HA 0.777 5.247 4.470 0.000 0.000 0.274 187 S C -1.611 173.125 174.600 0.226 0.000 1.121 187 S CA -0.775 57.514 58.200 0.148 0.000 0.887 187 S CB 1.666 64.924 63.200 0.098 0.000 1.094 187 S HN 0.520 nan 8.310 nan 0.000 0.474 188 L N -0.697 120.689 121.223 0.271 0.000 2.403 188 L HA 0.991 5.331 4.340 0.000 0.000 0.253 188 L C -0.695 176.270 176.870 0.158 0.000 1.045 188 L CA -0.522 54.447 54.840 0.215 0.000 0.845 188 L CB 1.528 43.739 42.059 0.252 0.000 1.447 188 L HN 0.475 nan 8.230 nan 0.000 0.411 189 S N -0.158 115.630 115.700 0.146 0.000 2.548 189 S HA 0.807 5.277 4.470 0.000 0.000 0.286 189 S C -1.040 173.705 174.600 0.243 0.000 1.098 189 S CA -0.641 57.637 58.200 0.130 0.000 0.930 189 S CB 1.733 64.931 63.200 -0.004 0.000 1.070 189 S HN 0.860 nan 8.310 nan 0.000 0.480 190 S N 1.646 117.513 115.700 0.279 0.000 2.532 190 S HA 0.774 5.244 4.470 0.000 0.000 0.299 190 S C -0.879 173.982 174.600 0.435 0.000 1.105 190 S CA -0.606 57.840 58.200 0.409 0.000 1.018 190 S CB 0.593 64.076 63.200 0.470 0.000 1.021 190 S HN 0.793 nan 8.310 nan 0.000 0.483 191 V N 2.405 122.506 119.914 0.312 0.000 2.735 191 V HA 0.917 5.037 4.120 0.000 0.000 0.310 191 V C -0.948 175.080 176.094 -0.109 0.000 1.061 191 V CA -0.753 61.608 62.300 0.101 0.000 0.913 191 V CB 1.513 33.397 31.823 0.101 0.000 1.005 191 V HN 0.588 nan 8.190 nan 0.000 0.428 192 V N 2.206 121.883 119.914 -0.395 0.000 2.540 192 V HA 0.561 4.681 4.120 0.000 0.000 0.302 192 V C 0.287 176.170 176.094 -0.351 0.000 1.035 192 V CA -0.277 61.728 62.300 -0.492 0.000 0.873 192 V CB 1.874 33.142 31.823 -0.925 0.000 0.992 192 V HN 1.025 nan 8.190 nan 0.000 0.428 193 T N 4.754 119.171 114.554 -0.227 0.000 2.744 193 T HA 0.615 4.965 4.350 0.000 0.000 0.291 193 T C -0.125 174.463 174.700 -0.187 0.000 0.957 193 T CA -0.281 61.715 62.100 -0.174 0.000 1.002 193 T CB 1.163 69.978 68.868 -0.089 0.000 0.919 193 T HN 0.822 nan 8.240 nan 0.000 0.468 194 V N 1.889 121.681 119.914 -0.204 0.000 3.141 194 V HA 0.803 4.923 4.120 0.000 0.000 0.312 194 V C -3.087 172.953 176.094 -0.091 0.000 1.157 194 V CA -3.425 58.780 62.300 -0.157 0.000 1.041 194 V CB 1.728 33.397 31.823 -0.256 0.000 1.071 194 V HN 0.423 nan 8.190 nan 0.000 0.441 195 P HA 0.290 nan 4.420 nan 0.000 0.268 195 P C 0.585 177.864 177.300 -0.034 0.000 1.204 195 P CA 0.326 63.416 63.100 -0.016 0.000 0.768 195 P CB 1.038 32.748 31.700 0.017 0.000 0.842 196 S N 1.750 117.424 115.700 -0.042 0.000 2.368 196 S HA -0.138 4.332 4.470 0.000 0.000 0.224 196 S C 1.959 176.546 174.600 -0.021 0.000 1.029 196 S CA 1.678 59.823 58.200 -0.092 0.000 0.988 196 S CB -0.764 62.419 63.200 -0.028 0.000 0.838 196 S HN 0.681 nan 8.310 nan 0.000 0.462 197 S N 2.143 117.889 115.700 0.077 0.000 2.402 197 S HA -0.135 4.335 4.470 0.000 0.000 0.233 197 S C 1.662 176.351 174.600 0.149 0.000 1.030 197 S CA 1.531 59.815 58.200 0.141 0.000 1.003 197 S CB -0.542 62.708 63.200 0.082 0.000 0.813 197 S HN 0.578 nan 8.310 nan 0.000 0.477 198 S N 0.450 116.205 115.700 0.091 0.000 2.557 198 S HA 0.417 4.887 4.470 0.000 0.000 0.223 198 S C 0.390 175.050 174.600 0.099 0.000 0.969 198 S CA -0.729 57.527 58.200 0.093 0.000 0.927 198 S CB -0.607 62.636 63.200 0.070 0.000 0.806 198 S HN 0.458 nan 8.310 nan 0.000 0.489 199 L N 1.944 123.188 121.223 0.035 0.000 2.514 199 L HA 0.343 4.683 4.340 0.000 0.000 0.280 199 L C 1.673 178.618 176.870 0.126 0.000 1.223 199 L CA 1.118 55.968 54.840 0.016 0.000 0.864 199 L CB -0.126 41.730 42.059 -0.339 0.000 1.118 199 L HN 0.531 nan 8.230 nan 0.000 0.494 200 G N 1.072 109.947 108.800 0.126 0.000 2.253 200 G HA2 -0.366 3.594 3.960 0.000 0.000 0.251 200 G HA3 -0.366 3.594 3.960 0.000 0.000 0.251 200 G C 0.873 175.813 174.900 0.067 0.000 0.998 200 G CA 0.765 45.933 45.100 0.112 0.000 0.621 200 G HN 0.740 nan 8.290 nan 0.000 0.524 201 T N -2.567 112.019 114.554 0.054 0.000 3.040 201 T HA 0.397 4.747 4.350 0.000 0.000 0.252 201 T C 0.860 175.535 174.700 -0.042 0.000 1.064 201 T CA 1.036 63.145 62.100 0.015 0.000 1.110 201 T CB 0.341 69.225 68.868 0.026 0.000 0.921 201 T HN 0.321 nan 8.240 nan 0.000 0.480 202 Q N 1.944 121.691 119.800 -0.089 0.000 2.230 202 Q HA 0.473 4.813 4.340 0.000 0.000 0.253 202 Q C -0.784 174.954 176.000 -0.437 0.000 0.919 202 Q CA -0.139 55.489 55.803 -0.292 0.000 0.908 202 Q CB 1.628 30.115 28.738 -0.417 0.000 1.245 202 Q HN 0.184 nan 8.270 nan 0.000 0.437 203 T N 2.821 117.119 114.554 -0.427 0.000 2.806 203 T HA 0.455 4.805 4.350 0.000 0.000 0.290 203 T C -0.824 173.602 174.700 -0.456 0.000 0.966 203 T CA -0.125 61.793 62.100 -0.304 0.000 1.060 203 T CB 0.067 68.862 68.868 -0.122 0.000 0.927 203 T HN 0.209 nan 8.240 nan 0.000 0.485 204 Y N 2.806 123.181 120.300 0.125 0.000 2.326 204 Y HA 0.583 5.133 4.550 0.000 0.000 0.329 204 Y C 0.005 176.076 175.900 0.286 0.000 0.973 204 Y CA -1.140 57.098 58.100 0.230 0.000 1.162 204 Y CB 0.918 39.499 38.460 0.203 0.000 1.147 204 Y HN 0.467 nan 8.280 nan 0.000 0.456 205 I N 3.091 123.910 120.570 0.415 0.000 2.466 205 I HA 0.316 4.486 4.170 0.000 0.000 0.289 205 I C -0.828 175.241 176.117 -0.080 0.000 1.026 205 I CA -0.809 60.587 61.300 0.160 0.000 1.078 205 I CB 1.705 39.743 38.000 0.063 0.000 1.249 205 I HN 0.604 nan 8.210 nan 0.000 0.429 206 c N 5.954 124.271 118.600 -0.471 0.000 2.325 206 c HA 0.430 5.000 4.570 0.000 0.000 0.347 206 c C -0.007 173.787 174.090 -0.493 0.000 1.263 206 c CA -0.560 55.171 56.329 -0.996 0.000 1.806 206 c CB -0.871 40.944 42.510 -1.159 0.000 2.405 206 c HN 0.799 nan 8.230 nan 0.000 0.537 207 N N 4.207 122.653 118.700 -0.423 0.000 2.457 207 N HA 0.504 5.244 4.740 0.000 0.000 0.250 207 N C -1.074 174.298 175.510 -0.231 0.000 0.982 207 N CA -0.421 52.485 53.050 -0.241 0.000 0.941 207 N CB 1.524 39.916 38.487 -0.157 0.000 1.120 207 N HN 0.487 nan 8.380 nan 0.000 0.505 208 V N 2.237 122.033 119.914 -0.196 0.000 2.459 208 V HA 0.380 4.500 4.120 0.000 0.000 0.295 208 V C -0.188 175.829 176.094 -0.129 0.000 1.029 208 V CA -0.829 61.366 62.300 -0.175 0.000 0.874 208 V CB 1.462 33.175 31.823 -0.184 0.000 0.985 208 V HN 0.728 nan 8.190 nan 0.000 0.438 209 N N 2.218 120.849 118.700 -0.116 0.000 2.346 209 N HA 0.356 5.096 4.740 0.000 0.000 0.289 209 N C -1.313 174.158 175.510 -0.064 0.000 1.027 209 N CA -0.517 52.483 53.050 -0.084 0.000 0.864 209 N CB 1.258 39.698 38.487 -0.079 0.000 1.370 209 N HN 0.898 nan 8.380 nan 0.000 0.481 210 H N 4.196 123.168 119.070 -0.163 0.000 2.645 210 H HA 0.194 4.750 4.556 0.000 0.000 0.257 210 H C 0.242 175.504 175.328 -0.109 0.000 1.269 210 H CA -0.365 55.576 56.048 -0.178 0.000 1.409 210 H CB 0.769 30.415 29.762 -0.193 0.000 1.434 210 H HN 0.604 nan 8.280 nan 0.000 0.505 211 K N 2.609 122.844 120.400 -0.275 0.000 2.097 211 K HA -0.057 4.263 4.320 0.000 0.000 0.206 211 K C -1.037 175.379 176.600 -0.306 0.000 1.049 211 K CA 0.957 57.105 56.287 -0.231 0.000 0.933 211 K CB -0.551 31.855 32.500 -0.156 0.000 0.717 211 K HN 0.465 nan 8.250 nan 0.000 0.442 212 P HA -0.143 nan 4.420 nan 0.000 0.219 212 P C 1.082 178.225 177.300 -0.263 0.000 1.146 212 P CA 1.452 64.328 63.100 -0.372 0.000 0.808 212 P CB 0.069 31.510 31.700 -0.432 0.000 0.779 213 S N -2.999 112.514 115.700 -0.311 0.000 2.554 213 S HA 0.112 4.582 4.470 0.000 0.000 0.226 213 S C 0.629 175.217 174.600 -0.019 0.000 0.980 213 S CA -0.380 57.802 58.200 -0.029 0.000 0.939 213 S CB -0.959 62.369 63.200 0.213 0.000 0.832 213 S HN -0.009 nan 8.310 nan 0.000 0.486 214 N N 1.363 120.017 118.700 -0.077 0.000 2.721 214 N HA -0.119 4.621 4.740 0.000 0.000 0.249 214 N C -0.965 174.535 175.510 -0.018 0.000 1.072 214 N CA 1.326 54.347 53.050 -0.048 0.000 0.710 214 N CB -1.988 36.479 38.487 -0.033 0.000 0.993 214 N HN 0.514 nan 8.380 nan 0.000 0.547 215 T N 1.031 115.589 114.554 0.008 0.000 2.799 215 T HA 0.325 4.675 4.350 0.000 0.000 0.286 215 T C 0.499 175.190 174.700 -0.014 0.000 0.973 215 T CA -0.222 61.889 62.100 0.018 0.000 1.035 215 T CB 2.371 71.278 68.868 0.065 0.000 0.932 215 T HN 0.028 nan 8.240 nan 0.000 0.469 216 K N 3.407 123.787 120.400 -0.033 0.000 2.541 216 K HA 0.549 4.869 4.320 0.000 0.000 0.250 216 K C -1.891 174.672 176.600 -0.062 0.000 0.950 216 K CA -0.563 55.693 56.287 -0.052 0.000 0.805 216 K CB 1.722 34.194 32.500 -0.048 0.000 1.166 216 K HN 0.416 nan 8.250 nan 0.000 0.430 217 V N 4.275 124.138 119.914 -0.085 0.000 2.709 217 V HA 0.372 4.492 4.120 0.000 0.000 0.308 217 V C -0.858 175.170 176.094 -0.110 0.000 1.062 217 V CA -0.888 61.355 62.300 -0.094 0.000 0.901 217 V CB 2.031 33.784 31.823 -0.116 0.000 1.003 217 V HN 0.821 nan 8.190 nan 0.000 0.425 218 D N 3.263 123.608 120.400 -0.092 0.000 2.462 218 D HA 0.361 5.001 4.640 0.000 0.000 0.245 218 D C -0.719 175.533 176.300 -0.079 0.000 1.122 218 D CA -0.828 53.113 54.000 -0.098 0.000 0.864 218 D CB 2.394 43.153 40.800 -0.069 0.000 1.098 218 D HN 0.329 nan 8.370 nan 0.000 0.541 219 K N 2.639 122.978 120.400 -0.102 0.000 2.265 219 K HA 0.308 4.628 4.320 0.000 0.000 0.267 219 K C -0.358 176.238 176.600 -0.006 0.000 0.994 219 K CA -0.568 55.686 56.287 -0.055 0.000 0.860 219 K CB 1.082 33.539 32.500 -0.072 0.000 1.099 219 K HN 0.244 nan 8.250 nan 0.000 0.448 220 R N 2.266 122.789 120.500 0.038 0.000 2.438 220 R HA 0.291 4.631 4.340 0.000 0.000 0.287 220 R C -0.603 175.779 176.300 0.135 0.000 1.077 220 R CA -0.599 55.557 56.100 0.093 0.000 1.034 220 R CB 0.831 31.176 30.300 0.075 0.000 0.993 220 R HN 0.259 nan 8.270 nan 0.000 0.459 221 V N 3.448 123.493 119.914 0.218 0.000 2.357 221 V HA 0.249 4.369 4.120 0.000 0.000 0.284 221 V C -0.078 176.144 176.094 0.214 0.000 1.018 221 V CA -0.547 61.890 62.300 0.228 0.000 0.841 221 V CB 1.264 33.278 31.823 0.318 0.000 0.991 221 V HN 0.772 nan 8.190 nan 0.000 0.437 222 E N 5.012 125.303 120.200 0.150 0.000 2.320 222 E HA 0.524 4.874 4.350 0.000 0.000 0.264 222 E C -2.674 173.988 176.600 0.103 0.000 0.923 222 E CA -2.183 54.296 56.400 0.131 0.000 0.796 222 E CB 2.069 31.831 29.700 0.103 0.000 1.262 222 E HN 0.411 nan 8.360 nan 0.000 0.428 223 P HA -0.051 nan 4.420 nan 0.000 0.268 223 P C -0.721 176.626 177.300 0.078 0.000 1.208 223 P CA 0.003 63.155 63.100 0.086 0.000 0.777 223 P CB 0.424 32.199 31.700 0.124 0.000 0.875 224 K N 1.327 121.768 120.400 0.069 0.000 2.518 224 K HA 0.018 4.338 4.320 0.000 0.000 0.276 224 K C 1.409 178.042 176.600 0.056 0.000 0.974 224 K CA 0.448 56.769 56.287 0.057 0.000 0.986 224 K CB -0.107 32.423 32.500 0.049 0.000 0.901 224 K HN 0.374 nan 8.250 nan 0.000 0.497 225 S N 0.915 116.641 115.700 0.044 0.000 2.419 225 S HA -0.140 4.330 4.470 0.000 0.000 0.233 225 S C 1.806 176.426 174.600 0.033 0.000 1.016 225 S CA 1.465 59.688 58.200 0.038 0.000 0.974 225 S CB -0.323 62.895 63.200 0.031 0.000 0.786 225 S HN 0.820 nan 8.310 nan 0.000 0.492 226 C N 0.846 120.165 119.300 0.032 0.000 2.539 226 C HA 0.188 4.648 4.460 0.000 0.000 0.268 226 C C 0.816 175.824 174.990 0.031 0.000 1.395 226 C CA -1.049 57.985 59.018 0.026 0.000 1.757 226 C CB -1.289 26.464 27.740 0.022 0.000 1.851 226 C HN 0.294 nan 8.230 nan 0.000 0.545 227 D N 1.724 122.153 120.400 0.048 0.000 2.346 227 D HA 0.108 4.748 4.640 0.000 0.000 0.260 227 D C 0.824 177.143 176.300 0.032 0.000 1.252 227 D CA 0.260 54.297 54.000 0.062 0.000 0.895 227 D CB 0.652 41.526 40.800 0.125 0.000 1.097 227 D HN 0.320 nan 8.370 nan 0.000 0.489 228 K N 2.354 122.753 120.400 -0.002 0.000 2.393 228 K HA 0.058 4.378 4.320 0.000 0.000 0.193 228 K C 1.316 177.873 176.600 -0.072 0.000 1.026 228 K CA 0.223 56.495 56.287 -0.024 0.000 1.064 228 K CB 0.428 32.916 32.500 -0.021 0.000 0.833 228 K HN 0.364 nan 8.250 nan 0.000 0.521 229 T N 0.133 114.596 114.554 -0.151 0.000 3.004 229 T HA 0.063 4.413 4.350 0.000 0.000 0.243 229 T C 0.736 175.213 174.700 -0.372 0.000 1.020 229 T CA 0.620 62.519 62.100 -0.334 0.000 1.145 229 T CB 0.129 68.649 68.868 -0.580 0.000 0.876 229 T HN 0.188 nan 8.240 nan 0.000 0.449 230 H N 0.000 119.084 119.070 0.024 0.000 2.539 230 H HA 0.000 4.556 4.556 0.000 0.000 0.296 230 H CA 0.000 56.067 56.048 0.031 0.000 1.023 230 H CB 0.000 29.786 29.762 0.040 0.000 1.292 230 H HN 0.000 nan 8.280 nan 0.000 0.496