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 1ia4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKPNVAIIV AALKPALGIG YKGKMPWRLR KEIRYFKDVT TRTTKPNTRN DATA SEQUENCE AVIMGRKTWE SIPQKFRPLP DRLNIILSRS YENEIIDDNI IHASSIESSL DATA SEQUENCE NLVSDVERVF IIGGAEIYNE LINNSLVSHL LITEIEHPSP ESIEMDTFLK DATA SEQUENCE FPLESWTKQP KSELQKFVGD TVLEDDIKEG DFTYNYTLWT RK 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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 L N 6.440 127.663 121.223 0.001 0.000 2.287 2 L HA 0.593 4.952 4.340 0.031 0.000 0.287 2 L C -0.260 176.613 176.870 0.005 0.000 1.022 2 L CA 0.278 55.120 54.840 0.003 0.000 0.814 2 L CB 1.083 43.143 42.059 0.002 0.000 1.217 2 L HN 0.738 nan 8.230 nan 0.000 0.420 3 K N 3.778 124.183 120.400 0.008 0.000 3.540 3 K HA -0.149 4.190 4.320 0.031 0.000 0.274 3 K C -2.189 174.419 176.600 0.013 0.000 0.890 3 K CA 0.469 56.763 56.287 0.012 0.000 0.701 3 K CB -1.793 30.713 32.500 0.010 0.000 1.523 3 K HN 0.612 nan 8.250 nan 0.000 0.450 4 P HA 0.093 nan 4.420 nan 0.000 0.272 4 P C -0.007 177.308 177.300 0.024 0.000 1.230 4 P CA -0.287 62.818 63.100 0.008 0.000 0.788 4 P CB 0.606 32.303 31.700 -0.006 0.000 0.949 5 N N 0.130 118.850 118.700 0.034 0.000 2.520 5 N HA 0.259 5.017 4.740 0.031 0.000 0.273 5 N C -0.436 175.112 175.510 0.064 0.000 1.155 5 N CA -0.147 52.954 53.050 0.086 0.000 0.967 5 N CB 0.695 39.263 38.487 0.135 0.000 1.092 5 N HN 0.136 nan 8.380 nan 0.000 0.457 6 V N 0.580 120.552 119.914 0.097 0.000 2.769 6 V HA 0.760 4.898 4.120 0.031 0.000 0.312 6 V C -0.096 176.076 176.094 0.131 0.000 1.061 6 V CA -0.990 61.344 62.300 0.056 0.000 0.931 6 V CB 1.764 33.626 31.823 0.065 0.000 1.010 6 V HN 0.764 nan 8.190 nan 0.000 0.433 7 A N 4.337 127.200 122.820 0.072 0.000 2.340 7 A HA 0.886 5.224 4.320 0.031 0.000 0.331 7 A C -0.789 176.934 177.584 0.233 0.000 1.140 7 A CA -0.603 51.544 52.037 0.184 0.000 0.801 7 A CB 0.888 20.002 19.000 0.190 0.000 1.234 7 A HN 0.750 nan 8.150 nan 0.000 0.469 8 I N 1.857 122.547 120.570 0.199 0.000 2.385 8 I HA 0.424 4.613 4.170 0.031 0.000 0.294 8 I C -0.437 175.845 176.117 0.275 0.000 0.988 8 I CA -0.327 61.114 61.300 0.233 0.000 1.265 8 I CB 1.499 39.556 38.000 0.095 0.000 1.388 8 I HN 0.634 nan 8.210 nan 0.000 0.480 9 I N 7.376 128.165 120.570 0.364 0.000 2.447 9 I HA 0.619 4.807 4.170 0.031 0.000 0.287 9 I C -1.511 174.771 176.117 0.274 0.000 1.023 9 I CA -0.403 61.089 61.300 0.321 0.000 1.083 9 I CB 1.574 39.790 38.000 0.361 0.000 1.245 9 I HN 0.376 nan 8.210 nan 0.000 0.434 10 V N 6.518 126.502 119.914 0.117 0.000 3.188 10 V HA 0.908 5.047 4.120 0.031 0.000 0.305 10 V C -1.296 174.810 176.094 0.019 0.000 1.232 10 V CA -0.268 62.019 62.300 -0.023 0.000 1.043 10 V CB 2.293 33.824 31.823 -0.486 0.000 1.068 10 V HN 0.837 nan 8.190 nan 0.000 0.439 11 A N 3.363 126.199 122.820 0.027 0.000 2.319 11 A HA 1.014 5.353 4.320 0.031 0.000 0.310 11 A C -0.381 177.229 177.584 0.042 0.000 1.152 11 A CA 0.060 52.112 52.037 0.025 0.000 0.783 11 A CB 1.278 20.319 19.000 0.069 0.000 1.184 11 A HN 2.077 nan 8.150 nan 0.000 0.474 12 A N 1.882 124.654 122.820 -0.080 0.000 2.449 12 A HA 0.685 5.024 4.320 0.031 0.000 0.302 12 A C -1.212 176.284 177.584 -0.147 0.000 1.048 12 A CA -0.527 51.478 52.037 -0.053 0.000 0.708 12 A CB 1.176 20.102 19.000 -0.123 0.000 1.274 12 A HN 1.457 nan 8.150 nan 0.000 0.410 13 L N 2.098 123.277 121.223 -0.073 0.000 2.281 13 L HA 0.366 4.725 4.340 0.031 0.000 0.285 13 L C 0.230 177.117 176.870 0.029 0.000 1.074 13 L CA 0.161 54.958 54.840 -0.071 0.000 0.817 13 L CB 0.305 42.407 42.059 0.072 0.000 1.168 13 L HN 0.648 nan 8.230 nan 0.000 0.434 14 K N 6.606 127.017 120.400 0.018 0.000 2.202 14 K HA 0.304 4.642 4.320 0.031 0.000 0.264 14 K C -1.781 174.858 176.600 0.066 0.000 1.010 14 K CA -1.312 55.001 56.287 0.043 0.000 0.940 14 K CB 0.605 33.130 32.500 0.041 0.000 0.983 14 K HN 0.475 nan 8.250 nan 0.000 0.475 15 P HA 0.069 nan 4.420 nan 0.000 0.252 15 P C 0.488 177.813 177.300 0.042 0.000 1.218 15 P CA 0.366 63.494 63.100 0.046 0.000 0.807 15 P CB 0.371 32.093 31.700 0.038 0.000 1.072 16 A N 0.460 123.320 122.820 0.068 0.000 2.206 16 A HA 0.147 4.486 4.320 0.031 0.000 0.211 16 A C 1.106 178.773 177.584 0.138 0.000 1.158 16 A CA 0.150 52.227 52.037 0.067 0.000 0.761 16 A CB -1.039 18.001 19.000 0.066 0.000 0.801 16 A HN 0.147 nan 8.150 nan 0.000 0.473 17 L N -1.816 119.475 121.223 0.112 0.000 3.548 17 L HA -0.179 4.179 4.340 0.031 0.000 0.443 17 L C 0.819 177.782 176.870 0.155 0.000 1.286 17 L CA -0.260 54.611 54.840 0.051 0.000 0.863 17 L CB -2.338 39.666 42.059 -0.092 0.000 1.734 17 L HN 0.455 nan 8.230 nan 0.000 0.873 18 G N 0.692 109.628 108.800 0.226 0.000 2.442 18 G HA2 0.494 4.472 3.960 0.031 0.000 0.249 18 G HA3 0.494 4.472 3.960 0.031 0.000 0.249 18 G C 0.883 175.790 174.900 0.011 0.000 1.263 18 G CA 0.111 45.199 45.100 -0.020 0.000 0.846 18 G HN 0.626 nan 8.290 nan 0.000 0.555 19 I N -0.437 120.029 120.570 -0.173 0.000 4.655 19 I HA 0.550 4.738 4.170 0.031 0.000 0.333 19 I C 0.659 176.622 176.117 -0.256 0.000 1.312 19 I CA -0.158 61.097 61.300 -0.075 0.000 1.270 19 I CB 0.776 38.746 38.000 -0.050 0.000 1.318 19 I HN 0.657 nan 8.210 nan 0.000 0.456 20 G N 0.552 109.151 108.800 -0.335 0.000 2.506 20 G HA2 0.474 4.453 3.960 0.031 0.000 0.292 20 G HA3 0.474 4.453 3.960 0.031 0.000 0.292 20 G C -2.540 172.233 174.900 -0.212 0.000 1.425 20 G CA -0.548 44.358 45.100 -0.323 0.000 0.788 20 G HN 0.095 nan 8.290 nan 0.000 0.490 21 Y N 0.317 120.438 120.300 -0.298 0.000 2.307 21 Y HA 0.450 5.017 4.550 0.030 0.000 0.323 21 Y C 0.445 176.244 175.900 -0.169 0.000 1.100 21 Y CA 0.559 58.530 58.100 -0.215 0.000 1.140 21 Y CB 1.091 39.437 38.460 -0.190 0.000 1.159 21 Y HN 1.698 nan 8.280 nan 0.000 0.436 22 K N 3.052 123.109 120.400 -0.571 0.000 3.077 22 K HA -0.031 4.307 4.320 0.031 0.000 0.264 22 K C 1.153 177.603 176.600 -0.249 0.000 1.008 22 K CA 1.636 57.648 56.287 -0.457 0.000 0.740 22 K CB -2.570 29.542 32.500 -0.646 0.000 1.273 22 K HN 2.504 nan 8.250 nan 0.000 0.477 23 G N -2.095 106.582 108.800 -0.204 0.000 2.176 23 G HA2 -0.048 3.930 3.960 0.031 0.000 0.253 23 G HA3 -0.048 3.930 3.960 0.031 0.000 0.253 23 G C 0.023 174.832 174.900 -0.152 0.000 0.979 23 G CA 0.975 45.981 45.100 -0.156 0.000 0.641 23 G HN 2.156 nan 8.290 nan 0.000 0.530 24 K N -0.327 119.973 120.400 -0.166 0.000 2.435 24 K HA 0.827 5.165 4.320 0.031 0.000 0.251 24 K C -0.054 176.363 176.600 -0.306 0.000 0.954 24 K CA -1.346 54.824 56.287 -0.195 0.000 0.820 24 K CB 0.874 33.287 32.500 -0.145 0.000 1.292 24 K HN 0.105 nan 8.250 nan 0.000 0.436 25 M N 2.593 121.937 119.600 -0.426 0.000 2.219 25 M HA 0.182 4.680 4.480 0.031 0.000 0.353 25 M C -1.519 174.247 176.300 -0.891 0.000 1.304 25 M CA -1.639 53.158 55.300 -0.838 0.000 1.115 25 M CB 0.512 32.585 32.600 -0.879 0.000 1.664 25 M HN 0.480 nan 8.290 nan 0.000 0.459 26 P HA -0.012 nan 4.420 nan 0.000 0.247 26 P C -1.400 175.705 177.300 -0.325 0.000 1.225 26 P CA 0.754 63.510 63.100 -0.574 0.000 0.768 26 P CB -0.335 31.142 31.700 -0.373 0.000 1.020 27 W N -1.533 119.655 121.300 -0.188 0.000 3.062 27 W HA 0.634 5.313 4.660 0.031 0.000 0.336 27 W C -0.873 175.536 176.519 -0.184 0.000 1.224 27 W CA -1.503 55.688 57.345 -0.256 0.000 1.159 27 W CB 0.867 29.870 29.460 -0.761 0.000 1.454 27 W HN -0.423 nan 8.180 nan 0.000 0.569 28 R N 2.357 122.953 120.500 0.160 0.000 2.407 28 R HA 0.504 4.862 4.340 0.031 0.000 0.298 28 R C -1.631 174.741 176.300 0.119 0.000 1.166 28 R CA -0.520 55.640 56.100 0.101 0.000 1.006 28 R CB 0.430 30.765 30.300 0.060 0.000 1.145 28 R HN 0.768 nan 8.270 nan 0.000 0.538 29 L N 5.718 126.995 121.223 0.090 0.000 2.321 29 L HA 0.430 4.788 4.340 0.031 0.000 0.272 29 L C 1.343 178.256 176.870 0.071 0.000 1.050 29 L CA -0.634 54.222 54.840 0.027 0.000 0.893 29 L CB 1.322 43.217 42.059 -0.275 0.000 1.272 29 L HN 0.566 nan 8.230 nan 0.000 0.435 30 R N 1.274 121.841 120.500 0.110 0.000 2.091 30 R HA -0.164 4.195 4.340 0.031 0.000 0.238 30 R C 1.661 178.047 176.300 0.143 0.000 1.136 30 R CA 1.563 57.727 56.100 0.107 0.000 0.959 30 R CB -0.016 30.339 30.300 0.092 0.000 0.856 30 R HN 0.520 nan 8.270 nan 0.000 0.437 31 K N 0.137 120.661 120.400 0.205 0.000 2.103 31 K HA -0.106 4.232 4.320 0.031 0.000 0.204 31 K C 2.074 178.867 176.600 0.321 0.000 1.052 31 K CA 0.693 57.135 56.287 0.258 0.000 0.945 31 K CB 0.010 32.676 32.500 0.278 0.000 0.722 31 K HN 0.077 nan 8.250 nan 0.000 0.443 32 E N 1.438 121.810 120.200 0.286 0.000 2.077 32 E HA -0.169 4.200 4.350 0.031 0.000 0.193 32 E C 1.876 178.632 176.600 0.260 0.000 0.989 32 E CA 1.144 57.685 56.400 0.236 0.000 0.800 32 E CB -0.027 29.550 29.700 -0.204 0.000 0.746 32 E HN 0.303 nan 8.360 nan 0.000 0.452 33 I N 0.174 120.849 120.570 0.175 0.000 2.286 33 I HA -0.242 3.946 4.170 0.031 0.000 0.248 33 I C 2.841 179.097 176.117 0.232 0.000 1.115 33 I CA 0.892 62.303 61.300 0.185 0.000 1.392 33 I CB -0.336 37.722 38.000 0.097 0.000 1.065 33 I HN 0.015 nan 8.210 nan 0.000 0.418 34 R N 0.501 121.117 120.500 0.194 0.000 2.073 34 R HA -0.245 4.114 4.340 0.031 0.000 0.234 34 R C 2.577 178.964 176.300 0.145 0.000 1.134 34 R CA 1.810 58.000 56.100 0.150 0.000 0.952 34 R CB -0.514 29.867 30.300 0.134 0.000 0.850 34 R HN 0.361 nan 8.270 nan 0.000 0.433 35 Y N 0.255 120.588 120.300 0.056 0.000 2.128 35 Y HA -0.319 4.250 4.550 0.031 0.000 0.284 35 Y C 1.929 177.786 175.900 -0.072 0.000 1.154 35 Y CA 2.110 60.170 58.100 -0.066 0.000 1.149 35 Y CB -0.585 37.757 38.460 -0.196 0.000 0.976 35 Y HN 0.174 nan 8.280 nan 0.000 0.505 36 F N 1.319 121.262 119.950 -0.011 0.000 2.091 36 F HA -0.279 4.266 4.527 0.030 0.000 0.299 36 F C 2.470 178.138 175.800 -0.220 0.000 1.103 36 F CA 2.522 60.439 58.000 -0.138 0.000 1.228 36 F CB -0.540 38.465 39.000 0.009 0.000 0.984 36 F HN 0.026 nan 8.300 nan 0.000 0.477 37 K N 0.169 120.460 120.400 -0.182 0.000 2.002 37 K HA -0.203 4.135 4.320 0.031 0.000 0.209 37 K C 1.867 178.269 176.600 -0.329 0.000 1.048 37 K CA 1.980 58.105 56.287 -0.269 0.000 0.930 37 K CB -0.386 32.085 32.500 -0.048 0.000 0.714 37 K HN 0.264 nan 8.250 nan 0.000 0.438 38 D N 0.261 120.507 120.400 -0.256 0.000 2.123 38 D HA -0.151 4.508 4.640 0.031 0.000 0.196 38 D C 1.993 178.085 176.300 -0.347 0.000 0.992 38 D CA 1.139 54.994 54.000 -0.243 0.000 0.833 38 D CB -0.245 40.457 40.800 -0.164 0.000 0.954 38 D HN 0.058 nan 8.370 nan 0.000 0.455 39 V N 1.281 120.869 119.914 -0.543 0.000 2.358 39 V HA -0.202 3.937 4.120 0.031 0.000 0.246 39 V C 2.654 178.367 176.094 -0.635 0.000 1.047 39 V CA 2.171 64.130 62.300 -0.568 0.000 1.035 39 V CB -0.952 30.407 31.823 -0.774 0.000 0.658 39 V HN 0.368 nan 8.190 nan 0.000 0.452 40 T N -2.034 112.000 114.554 -0.865 0.000 3.085 40 T HA -0.114 4.255 4.350 0.031 0.000 0.263 40 T C 1.646 176.127 174.700 -0.366 0.000 1.127 40 T CA 1.493 63.050 62.100 -0.905 0.000 1.103 40 T CB -0.344 67.878 68.868 -1.078 0.000 0.921 40 T HN 0.650 nan 8.240 nan 0.000 0.510 41 T N -0.754 113.621 114.554 -0.299 0.000 3.021 41 T HA 0.249 4.617 4.350 0.031 0.000 0.245 41 T C 1.142 175.788 174.700 -0.089 0.000 1.028 41 T CA -0.512 61.500 62.100 -0.148 0.000 1.139 41 T CB -0.138 68.651 68.868 -0.131 0.000 0.884 41 T HN 0.182 nan 8.240 nan 0.000 0.457 42 R N 3.053 123.489 120.500 -0.107 0.000 2.623 42 R HA 0.382 4.740 4.340 0.031 0.000 0.271 42 R C 0.230 176.506 176.300 -0.040 0.000 1.043 42 R CA 0.514 56.573 56.100 -0.068 0.000 1.083 42 R CB 0.203 30.457 30.300 -0.076 0.000 0.974 42 R HN 0.675 nan 8.270 nan 0.000 0.436 43 T N -2.840 111.693 114.554 -0.036 0.000 2.906 43 T HA 0.298 4.666 4.350 0.031 0.000 0.295 43 T C 0.918 175.593 174.700 -0.041 0.000 1.075 43 T CA -0.557 61.522 62.100 -0.035 0.000 1.005 43 T CB 2.012 70.866 68.868 -0.023 0.000 1.136 43 T HN 0.606 nan 8.240 nan 0.000 0.498 44 T N -2.652 111.873 114.554 -0.048 0.000 3.018 44 T HA 0.407 4.776 4.350 0.031 0.000 0.246 44 T C 0.967 175.646 174.700 -0.035 0.000 1.026 44 T CA 0.671 62.745 62.100 -0.044 0.000 1.081 44 T CB -0.518 68.317 68.868 -0.054 0.000 0.970 44 T HN 1.037 nan 8.240 nan 0.000 0.475 45 K N 2.754 123.133 120.400 -0.035 0.000 2.168 45 K HA 0.565 4.904 4.320 0.031 0.000 0.258 45 K C -1.243 175.344 176.600 -0.021 0.000 1.010 45 K CA -1.331 54.940 56.287 -0.027 0.000 0.929 45 K CB -0.848 31.634 32.500 -0.029 0.000 0.998 45 K HN 0.277 nan 8.250 nan 0.000 0.479 46 P HA -0.175 nan 4.420 nan 0.000 0.208 46 P C -0.054 177.240 177.300 -0.011 0.000 1.200 46 P CA 1.114 64.206 63.100 -0.013 0.000 0.924 46 P CB 0.204 31.897 31.700 -0.011 0.000 0.774 47 N N 0.335 119.029 118.700 -0.010 0.000 2.455 47 N HA 0.079 4.837 4.740 0.031 0.000 0.258 47 N C 0.375 175.880 175.510 -0.007 0.000 1.158 47 N CA 0.224 53.270 53.050 -0.007 0.000 0.893 47 N CB 0.268 38.751 38.487 -0.006 0.000 1.173 47 N HN 0.395 nan 8.380 nan 0.000 0.503 48 T N -1.665 112.883 114.554 -0.009 0.000 2.927 48 T HA 0.702 5.071 4.350 0.031 0.000 0.286 48 T C 0.047 174.744 174.700 -0.004 0.000 1.040 48 T CA -0.856 61.239 62.100 -0.009 0.000 1.010 48 T CB 2.513 71.372 68.868 -0.015 0.000 1.177 48 T HN 0.249 nan 8.240 nan 0.000 0.546 49 R N 0.186 120.687 120.500 0.001 0.000 2.781 49 R HA 0.605 4.963 4.340 0.031 0.000 0.269 49 R C -1.324 174.990 176.300 0.023 0.000 1.025 49 R CA -1.069 55.038 56.100 0.011 0.000 0.914 49 R CB 0.845 31.155 30.300 0.016 0.000 1.236 49 R HN 0.508 nan 8.270 nan 0.000 0.465 50 N N -0.548 118.182 118.700 0.050 0.000 2.485 50 N HA 0.588 5.346 4.740 0.031 0.000 0.280 50 N C -1.074 174.496 175.510 0.101 0.000 1.205 50 N CA -0.466 52.641 53.050 0.095 0.000 0.959 50 N CB 1.858 40.477 38.487 0.220 0.000 1.206 50 N HN 0.712 nan 8.380 nan 0.000 0.545 51 A N 0.002 122.891 122.820 0.116 0.000 2.350 51 A HA 0.637 4.976 4.320 0.031 0.000 0.324 51 A C -0.414 177.286 177.584 0.194 0.000 1.118 51 A CA -0.682 51.424 52.037 0.115 0.000 0.783 51 A CB 0.714 19.755 19.000 0.068 0.000 1.236 51 A HN 0.420 nan 8.150 nan 0.000 0.457 52 V N 0.356 120.381 119.914 0.185 0.000 2.459 52 V HA 0.763 4.901 4.120 0.031 0.000 0.295 52 V C -0.470 175.736 176.094 0.186 0.000 1.029 52 V CA -0.595 61.843 62.300 0.231 0.000 0.874 52 V CB 0.953 32.909 31.823 0.223 0.000 0.985 52 V HN 0.659 nan 8.190 nan 0.000 0.438 53 I N 6.449 127.132 120.570 0.188 0.000 2.404 53 I HA 0.656 4.845 4.170 0.031 0.000 0.293 53 I C 0.058 176.252 176.117 0.129 0.000 0.992 53 I CA -0.540 60.839 61.300 0.132 0.000 1.149 53 I CB 1.839 39.904 38.000 0.108 0.000 1.315 53 I HN 0.857 nan 8.210 nan 0.000 0.446 54 M N 3.951 123.610 119.600 0.098 0.000 2.575 54 M HA 0.729 5.227 4.480 0.031 0.000 0.284 54 M C -0.434 175.885 176.300 0.033 0.000 1.253 54 M CA -0.701 54.645 55.300 0.076 0.000 0.861 54 M CB 1.957 34.645 32.600 0.146 0.000 1.733 54 M HN 0.483 nan 8.290 nan 0.000 0.462 55 G N 0.772 109.567 108.800 -0.008 0.000 2.572 55 G HA2 0.292 4.270 3.960 0.031 0.000 0.261 55 G HA3 0.292 4.270 3.960 0.031 0.000 0.261 55 G C 0.255 175.160 174.900 0.009 0.000 1.197 55 G CA -0.576 44.503 45.100 -0.035 0.000 0.870 55 G HN 1.006 nan 8.290 nan 0.000 0.548 56 R N 0.235 120.707 120.500 -0.046 0.000 2.096 56 R HA -0.078 4.280 4.340 0.031 0.000 0.235 56 R C 2.309 178.658 176.300 0.082 0.000 1.127 56 R CA 1.572 57.671 56.100 -0.002 0.000 0.968 56 R CB -0.183 30.023 30.300 -0.157 0.000 0.861 56 R HN 0.592 nan 8.270 nan 0.000 0.440 57 K N -0.846 119.563 120.400 0.016 0.000 2.057 57 K HA -0.079 4.259 4.320 0.031 0.000 0.207 57 K C 2.017 178.635 176.600 0.030 0.000 1.049 57 K CA 1.942 58.237 56.287 0.013 0.000 0.931 57 K CB -0.078 32.402 32.500 -0.033 0.000 0.714 57 K HN 0.181 nan 8.250 nan 0.000 0.440 58 T N 0.784 115.356 114.554 0.030 0.000 2.708 58 T HA -0.193 4.175 4.350 0.031 0.000 0.266 58 T C 1.212 175.977 174.700 0.110 0.000 1.037 58 T CA 1.032 63.150 62.100 0.030 0.000 1.146 58 T CB -0.298 68.573 68.868 0.006 0.000 0.865 58 T HN 0.450 nan 8.240 nan 0.000 0.435 59 W N 2.327 123.626 121.300 -0.002 0.000 2.317 59 W HA -0.203 4.475 4.660 0.030 0.000 0.318 59 W C 1.771 178.308 176.519 0.031 0.000 1.227 59 W CA 1.639 59.005 57.345 0.034 0.000 1.269 59 W CB -0.288 29.209 29.460 0.061 0.000 1.155 59 W HN 0.410 nan 8.180 nan 0.000 0.484 60 E N 0.004 120.282 120.200 0.131 0.000 2.265 60 E HA -0.196 4.172 4.350 0.031 0.000 0.196 60 E C 2.250 178.811 176.600 -0.065 0.000 0.996 60 E CA 1.713 58.123 56.400 0.017 0.000 0.832 60 E CB -0.266 29.490 29.700 0.093 0.000 0.756 60 E HN 0.251 nan 8.360 nan 0.000 0.491 61 S N 0.319 115.986 115.700 -0.054 0.000 2.496 61 S HA 0.014 4.502 4.470 0.031 0.000 0.224 61 S C 0.925 175.473 174.600 -0.087 0.000 0.996 61 S CA -0.115 58.046 58.200 -0.065 0.000 0.927 61 S CB -0.204 62.962 63.200 -0.058 0.000 0.774 61 S HN 0.043 nan 8.310 nan 0.000 0.524 62 I N 2.941 123.427 120.570 -0.139 0.000 2.496 62 I HA 0.286 4.474 4.170 0.031 0.000 0.285 62 I C -2.432 173.601 176.117 -0.140 0.000 1.080 62 I CA -2.528 58.693 61.300 -0.131 0.000 1.404 62 I CB 0.620 38.494 38.000 -0.209 0.000 1.403 62 I HN -0.027 nan 8.210 nan 0.000 0.539 63 P HA -0.073 nan 4.420 nan 0.000 0.264 63 P C 0.371 177.557 177.300 -0.191 0.000 1.183 63 P CA -0.038 63.031 63.100 -0.051 0.000 0.763 63 P CB 0.466 32.251 31.700 0.142 0.000 0.807 64 Q N 3.552 123.220 119.800 -0.220 0.000 2.197 64 Q HA -0.276 4.083 4.340 0.031 0.000 0.207 64 Q C 0.738 176.564 176.000 -0.290 0.000 0.984 64 Q CA 1.786 57.444 55.803 -0.241 0.000 0.869 64 Q CB -0.498 28.146 28.738 -0.157 0.000 0.906 64 Q HN 0.281 nan 8.270 nan 0.000 0.426 65 K N 0.076 120.207 120.400 -0.448 0.000 2.365 65 K HA -0.004 4.335 4.320 0.031 0.000 0.199 65 K C 0.778 176.988 176.600 -0.649 0.000 1.045 65 K CA 0.885 56.818 56.287 -0.591 0.000 0.962 65 K CB 0.023 32.019 32.500 -0.839 0.000 0.759 65 K HN 0.264 nan 8.250 nan 0.000 0.469 66 F N 1.458 121.349 119.950 -0.097 0.000 2.660 66 F HA 0.202 4.748 4.527 0.031 0.000 0.302 66 F C 0.295 176.020 175.800 -0.125 0.000 1.103 66 F CA -0.696 57.249 58.000 -0.090 0.000 1.340 66 F CB -0.168 38.788 39.000 -0.073 0.000 1.048 66 F HN -0.101 nan 8.300 nan 0.000 0.551 67 R N 0.456 120.892 120.500 -0.106 0.000 2.670 67 R HA 0.636 4.995 4.340 0.031 0.000 0.289 67 R C -3.133 173.143 176.300 -0.041 0.000 0.965 67 R CA -1.848 54.120 56.100 -0.221 0.000 0.899 67 R CB 0.984 30.815 30.300 -0.783 0.000 1.173 67 R HN -0.205 nan 8.270 nan 0.000 0.456 68 P HA 0.139 nan 4.420 nan 0.000 0.274 68 P C -0.272 177.127 177.300 0.165 0.000 1.246 68 P CA -0.610 62.648 63.100 0.264 0.000 0.795 68 P CB 0.626 32.528 31.700 0.337 0.000 1.006 69 L N 2.403 123.747 121.223 0.202 0.000 2.534 69 L HA 0.131 4.490 4.340 0.031 0.000 0.271 69 L C -1.703 175.239 176.870 0.121 0.000 1.178 69 L CA -1.560 53.372 54.840 0.153 0.000 0.907 69 L CB -0.570 41.597 42.059 0.180 0.000 1.164 69 L HN 0.250 nan 8.230 nan 0.000 0.482 70 P HA 0.050 nan 4.420 nan 0.000 0.272 70 P C -0.321 177.005 177.300 0.043 0.000 1.223 70 P CA -0.052 63.088 63.100 0.068 0.000 0.784 70 P CB 0.662 32.399 31.700 0.061 0.000 0.923 71 D N -1.317 119.105 120.400 0.036 0.000 3.079 71 D HA -0.171 4.487 4.640 0.031 0.000 0.214 71 D C -0.023 176.289 176.300 0.019 0.000 1.145 71 D CA 1.213 55.224 54.000 0.019 0.000 0.958 71 D CB -0.986 39.814 40.800 0.001 0.000 1.117 71 D HN 0.567 nan 8.370 nan 0.000 0.416 72 R N -0.534 119.990 120.500 0.040 0.000 2.740 72 R HA 0.547 4.906 4.340 0.031 0.000 0.273 72 R C -0.696 175.647 176.300 0.072 0.000 0.998 72 R CA -0.984 55.148 56.100 0.052 0.000 0.900 72 R CB 1.703 32.035 30.300 0.052 0.000 1.223 72 R HN -0.042 nan 8.270 nan 0.000 0.466 73 L N 2.243 123.506 121.223 0.068 0.000 2.418 73 L HA 0.200 4.559 4.340 0.031 0.000 0.274 73 L C -0.595 176.328 176.870 0.088 0.000 1.135 73 L CA 0.561 55.439 54.840 0.064 0.000 0.870 73 L CB 0.245 42.330 42.059 0.044 0.000 1.154 73 L HN 0.490 nan 8.230 nan 0.000 0.462 74 N N 6.588 125.346 118.700 0.096 0.000 2.438 74 N HA 0.411 5.169 4.740 0.031 0.000 0.282 74 N C -0.967 174.560 175.510 0.027 0.000 1.037 74 N CA -0.467 52.654 53.050 0.118 0.000 0.942 74 N CB 1.451 40.070 38.487 0.220 0.000 1.136 74 N HN 0.510 nan 8.380 nan 0.000 0.481 75 I N 3.173 123.765 120.570 0.036 0.000 2.406 75 I HA 0.380 4.569 4.170 0.031 0.000 0.290 75 I C -0.727 175.375 176.117 -0.024 0.000 0.999 75 I CA -0.791 60.508 61.300 -0.002 0.000 1.124 75 I CB 1.570 39.589 38.000 0.032 0.000 1.289 75 I HN 0.280 nan 8.210 nan 0.000 0.441 76 I N 6.950 127.469 120.570 -0.085 0.000 2.378 76 I HA 0.362 4.550 4.170 0.031 0.000 0.291 76 I C -0.351 175.773 176.117 0.012 0.000 0.992 76 I CA -0.182 61.062 61.300 -0.094 0.000 1.154 76 I CB 1.368 39.166 38.000 -0.336 0.000 1.315 76 I HN 0.279 nan 8.210 nan 0.000 0.448 77 L N 5.127 126.339 121.223 -0.018 0.000 2.289 77 L HA 0.704 5.063 4.340 0.031 0.000 0.285 77 L C 0.190 176.926 176.870 -0.223 0.000 1.049 77 L CA -0.283 54.529 54.840 -0.047 0.000 0.804 77 L CB 1.483 43.522 42.059 -0.033 0.000 1.195 77 L HN 0.647 nan 8.230 nan 0.000 0.428 78 S N 1.622 117.109 115.700 -0.356 0.000 2.536 78 S HA 0.394 4.882 4.470 0.031 0.000 0.271 78 S C 0.443 174.845 174.600 -0.330 0.000 1.134 78 S CA -0.738 57.106 58.200 -0.594 0.000 0.897 78 S CB 1.826 64.172 63.200 -1.422 0.000 1.094 78 S HN 0.700 nan 8.310 nan 0.000 0.473 79 R N 1.350 121.712 120.500 -0.230 0.000 2.189 79 R HA -0.019 4.339 4.340 0.031 0.000 0.223 79 R C 1.901 178.140 176.300 -0.102 0.000 1.092 79 R CA 1.485 57.511 56.100 -0.122 0.000 0.989 79 R CB -0.140 30.106 30.300 -0.089 0.000 0.876 79 R HN 0.717 nan 8.270 nan 0.000 0.457 80 S N -0.845 114.758 115.700 -0.162 0.000 2.558 80 S HA 0.060 4.549 4.470 0.031 0.000 0.217 80 S C 0.112 174.740 174.600 0.048 0.000 0.975 80 S CA -0.291 57.864 58.200 -0.075 0.000 0.912 80 S CB 0.092 63.241 63.200 -0.086 0.000 0.776 80 S HN 0.031 nan 8.310 nan 0.000 0.526 81 Y N 2.469 122.737 120.300 -0.053 0.000 2.301 81 Y HA 0.609 5.177 4.550 0.031 0.000 0.325 81 Y C 0.787 176.680 175.900 -0.011 0.000 1.203 81 Y CA -1.907 56.169 58.100 -0.041 0.000 1.255 81 Y CB 0.339 38.738 38.460 -0.101 0.000 1.232 81 Y HN 0.123 nan 8.280 nan 0.000 0.501 82 E N 1.407 121.722 120.200 0.191 0.000 2.319 82 E HA 0.165 4.533 4.350 0.031 0.000 0.268 82 E C -0.649 175.993 176.600 0.071 0.000 1.050 82 E CA -0.681 55.773 56.400 0.090 0.000 0.878 82 E CB 0.590 30.320 29.700 0.051 0.000 1.066 82 E HN 0.489 nan 8.360 nan 0.000 0.406 83 N N 2.492 121.219 118.700 0.044 0.000 2.420 83 N HA 0.085 4.844 4.740 0.031 0.000 0.262 83 N C -0.204 175.307 175.510 0.001 0.000 1.144 83 N CA 0.278 53.345 53.050 0.029 0.000 0.952 83 N CB 0.820 39.321 38.487 0.024 0.000 1.081 83 N HN 0.439 nan 8.380 nan 0.000 0.480 84 E N 2.332 122.520 120.200 -0.019 0.000 2.363 84 E HA 0.263 4.631 4.350 0.031 0.000 0.281 84 E C -1.260 175.283 176.600 -0.094 0.000 0.953 84 E CA -0.595 55.768 56.400 -0.062 0.000 0.778 84 E CB 1.498 31.141 29.700 -0.095 0.000 1.220 84 E HN 0.346 nan 8.360 nan 0.000 0.431 85 I N 6.098 126.614 120.570 -0.090 0.000 2.322 85 I HA 0.093 4.282 4.170 0.031 0.000 0.292 85 I C 1.244 177.278 176.117 -0.138 0.000 1.060 85 I CA -0.438 60.804 61.300 -0.097 0.000 1.309 85 I CB 0.546 38.510 38.000 -0.061 0.000 1.415 85 I HN 0.635 nan 8.210 nan 0.000 0.492 86 I N 4.300 124.753 120.570 -0.195 0.000 2.206 86 I HA -0.085 4.103 4.170 0.031 0.000 0.239 86 I C 0.830 176.872 176.117 -0.124 0.000 1.078 86 I CA 1.469 62.638 61.300 -0.218 0.000 1.367 86 I CB -0.882 36.919 38.000 -0.331 0.000 1.078 86 I HN 0.660 nan 8.210 nan 0.000 0.413 87 D N -1.597 118.747 120.400 -0.092 0.000 2.812 87 D HA 0.055 4.714 4.640 0.031 0.000 0.318 87 D C 0.173 176.453 176.300 -0.034 0.000 1.234 87 D CA -0.502 53.468 54.000 -0.050 0.000 0.989 87 D CB 0.422 41.204 40.800 -0.031 0.000 1.442 87 D HN -0.195 nan 8.370 nan 0.000 0.537 88 D N -1.770 118.621 120.400 -0.016 0.000 2.350 88 D HA -0.011 4.647 4.640 0.031 0.000 0.216 88 D C 0.406 176.709 176.300 0.005 0.000 0.968 88 D CA 0.841 54.837 54.000 -0.006 0.000 0.894 88 D CB 0.085 40.884 40.800 -0.001 0.000 0.909 88 D HN 0.256 nan 8.370 nan 0.000 0.520 89 N N -0.788 117.920 118.700 0.014 0.000 2.181 89 N HA 0.180 4.939 4.740 0.031 0.000 0.207 89 N C -0.327 175.204 175.510 0.035 0.000 1.182 89 N CA 0.029 53.102 53.050 0.039 0.000 0.893 89 N CB 1.561 40.090 38.487 0.070 0.000 1.032 89 N HN 0.210 nan 8.380 nan 0.000 0.513 90 I N 1.207 121.769 120.570 -0.012 0.000 2.498 90 I HA 0.440 4.629 4.170 0.031 0.000 0.290 90 I C -0.755 175.293 176.117 -0.114 0.000 1.032 90 I CA -0.593 60.664 61.300 -0.071 0.000 1.073 90 I CB 2.501 40.438 38.000 -0.106 0.000 1.251 90 I HN -0.319 nan 8.210 nan 0.000 0.426 91 I N 4.529 125.038 120.570 -0.101 0.000 2.608 91 I HA 0.388 4.576 4.170 0.031 0.000 0.295 91 I C -0.618 175.489 176.117 -0.017 0.000 1.049 91 I CA -0.498 60.758 61.300 -0.073 0.000 1.063 91 I CB 2.175 40.157 38.000 -0.030 0.000 1.248 91 I HN 0.533 nan 8.210 nan 0.000 0.424 92 H N 3.886 122.821 119.070 -0.224 0.000 2.469 92 H HA 0.811 5.385 4.556 0.031 0.000 0.342 92 H C -0.669 174.618 175.328 -0.067 0.000 1.115 92 H CA -0.837 55.050 56.048 -0.270 0.000 1.204 92 H CB 2.184 31.555 29.762 -0.653 0.000 1.492 92 H HN 0.716 nan 8.280 nan 0.000 0.499 93 A N 1.043 123.963 122.820 0.166 0.000 2.602 93 A HA 0.329 4.667 4.320 0.031 0.000 0.290 93 A C 0.121 177.783 177.584 0.129 0.000 1.114 93 A CA -0.359 51.750 52.037 0.120 0.000 0.683 93 A CB 1.151 20.188 19.000 0.062 0.000 1.281 93 A HN 0.678 nan 8.150 nan 0.000 0.416 94 S N -0.715 115.029 115.700 0.074 0.000 2.559 94 S HA 0.459 4.947 4.470 0.031 0.000 0.226 94 S C 0.382 174.989 174.600 0.012 0.000 1.000 94 S CA 0.710 58.928 58.200 0.030 0.000 0.948 94 S CB -0.527 62.687 63.200 0.024 0.000 0.870 94 S HN 2.127 nan 8.310 nan 0.000 0.497 95 S N -0.177 115.536 115.700 0.021 0.000 2.550 95 S HA 0.546 5.035 4.470 0.031 0.000 0.270 95 S C 0.347 174.961 174.600 0.023 0.000 1.145 95 S CA -0.799 57.411 58.200 0.016 0.000 0.852 95 S CB 0.731 63.940 63.200 0.015 0.000 1.119 95 S HN 0.149 nan 8.310 nan 0.000 0.465 96 I N 1.020 121.605 120.570 0.024 0.000 2.179 96 I HA -0.124 4.064 4.170 0.031 0.000 0.242 96 I C 2.395 178.528 176.117 0.027 0.000 1.088 96 I CA 1.853 63.171 61.300 0.030 0.000 1.357 96 I CB -0.201 37.821 38.000 0.038 0.000 1.051 96 I HN 1.021 nan 8.210 nan 0.000 0.409 97 E N 0.031 120.245 120.200 0.023 0.000 2.110 97 E HA -0.196 4.173 4.350 0.031 0.000 0.193 97 E C 2.188 178.798 176.600 0.017 0.000 0.988 97 E CA 1.435 57.847 56.400 0.019 0.000 0.804 97 E CB 0.096 29.806 29.700 0.018 0.000 0.745 97 E HN 0.488 nan 8.360 nan 0.000 0.458 98 S N 0.055 115.766 115.700 0.018 0.000 2.383 98 S HA -0.159 4.329 4.470 0.031 0.000 0.227 98 S C 2.090 176.700 174.600 0.017 0.000 1.026 98 S CA 1.140 59.350 58.200 0.017 0.000 0.981 98 S CB -0.200 63.012 63.200 0.020 0.000 0.818 98 S HN 0.434 nan 8.310 nan 0.000 0.472 99 S N 2.163 117.876 115.700 0.021 0.000 2.382 99 S HA -0.005 4.483 4.470 0.031 0.000 0.228 99 S C 1.787 176.395 174.600 0.015 0.000 1.027 99 S CA 0.873 59.085 58.200 0.020 0.000 0.991 99 S CB -0.724 62.492 63.200 0.027 0.000 0.823 99 S HN 0.449 nan 8.310 nan 0.000 0.469 100 L N 1.602 122.834 121.223 0.016 0.000 2.275 100 L HA -0.005 4.353 4.340 0.031 0.000 0.215 100 L C 2.250 179.124 176.870 0.007 0.000 1.119 100 L CA 0.765 55.611 54.840 0.011 0.000 0.790 100 L CB -0.738 41.329 42.059 0.013 0.000 0.919 100 L HN 0.315 nan 8.230 nan 0.000 0.443 101 N N 0.017 118.721 118.700 0.007 0.000 2.453 101 N HA -0.096 4.663 4.740 0.031 0.000 0.183 101 N C 1.425 176.936 175.510 0.001 0.000 1.041 101 N CA 0.910 53.962 53.050 0.004 0.000 0.900 101 N CB 0.057 38.547 38.487 0.005 0.000 0.961 101 N HN 0.213 nan 8.380 nan 0.000 0.443 102 L N 0.414 121.637 121.223 0.001 0.000 2.592 102 L HA 0.168 4.527 4.340 0.031 0.000 0.227 102 L C 0.691 177.558 176.870 -0.004 0.000 1.127 102 L CA 0.202 55.039 54.840 -0.004 0.000 0.884 102 L CB -0.922 41.133 42.059 -0.006 0.000 1.065 102 L HN -0.100 nan 8.230 nan 0.000 0.457 103 V N -1.879 118.034 119.914 -0.001 0.000 2.769 103 V HA 0.931 5.070 4.120 0.031 0.000 0.312 103 V C -0.148 175.944 176.094 -0.003 0.000 1.058 103 V CA -0.403 61.897 62.300 -0.001 0.000 0.952 103 V CB 2.121 33.945 31.823 0.003 0.000 1.019 103 V HN 0.306 nan 8.190 nan 0.000 0.445 104 S N 0.806 116.504 115.700 -0.003 0.000 2.579 104 S HA 0.705 5.193 4.470 0.031 0.000 0.272 104 S C 0.017 174.614 174.600 -0.005 0.000 1.141 104 S CA 0.462 58.659 58.200 -0.005 0.000 0.843 104 S CB 1.110 64.307 63.200 -0.005 0.000 1.122 104 S HN 2.617 nan 8.310 nan 0.000 0.468 105 D N -1.461 118.935 120.400 -0.007 0.000 2.775 105 D HA -0.025 4.633 4.640 0.031 0.000 0.235 105 D C -0.197 176.099 176.300 -0.006 0.000 1.120 105 D CA 0.863 54.859 54.000 -0.007 0.000 0.708 105 D CB -2.219 38.578 40.800 -0.005 0.000 1.084 105 D HN 1.093 nan 8.370 nan 0.000 0.434 106 V N -0.319 119.589 119.914 -0.009 0.000 2.495 106 V HA 0.567 4.706 4.120 0.031 0.000 0.298 106 V C 1.220 177.299 176.094 -0.025 0.000 1.031 106 V CA 0.241 62.535 62.300 -0.010 0.000 0.871 106 V CB 1.784 33.603 31.823 -0.006 0.000 0.988 106 V HN 0.537 nan 8.190 nan 0.000 0.432 107 E N 4.406 124.589 120.200 -0.029 0.000 2.034 107 E HA 0.182 4.551 4.350 0.031 0.000 0.192 107 E C 0.681 177.228 176.600 -0.089 0.000 0.963 107 E CA 0.275 56.644 56.400 -0.053 0.000 0.831 107 E CB 0.475 30.145 29.700 -0.051 0.000 0.801 107 E HN 0.593 nan 8.360 nan 0.000 0.463 108 R N -0.043 120.391 120.500 -0.110 0.000 2.828 108 R HA 0.503 4.862 4.340 0.031 0.000 0.264 108 R C -1.331 174.802 176.300 -0.279 0.000 1.022 108 R CA -0.691 55.261 56.100 -0.246 0.000 1.021 108 R CB 2.465 32.528 30.300 -0.395 0.000 1.163 108 R HN 0.108 nan 8.270 nan 0.000 0.494 109 V N 2.674 122.344 119.914 -0.405 0.000 2.540 109 V HA 0.613 4.751 4.120 0.031 0.000 0.302 109 V C -1.668 174.177 176.094 -0.414 0.000 1.035 109 V CA -0.494 61.653 62.300 -0.254 0.000 0.873 109 V CB 1.159 32.939 31.823 -0.070 0.000 0.992 109 V HN 0.564 nan 8.190 nan 0.000 0.428 110 F N 5.966 125.974 119.950 0.096 0.000 2.540 110 F HA 0.612 5.157 4.527 0.029 0.000 0.317 110 F C 0.170 176.062 175.800 0.153 0.000 1.104 110 F CA -0.677 57.404 58.000 0.134 0.000 0.913 110 F CB 1.935 41.007 39.000 0.120 0.000 1.170 110 F HN 0.306 nan 8.300 nan 0.000 0.450 111 I N 4.635 125.417 120.570 0.353 0.000 2.365 111 I HA 0.256 4.444 4.170 0.031 0.000 0.291 111 I C 1.041 177.387 176.117 0.383 0.000 1.004 111 I CA -0.148 61.327 61.300 0.292 0.000 1.311 111 I CB 1.352 39.504 38.000 0.252 0.000 1.401 111 I HN 0.728 nan 8.210 nan 0.000 0.491 112 I N 2.521 123.277 120.570 0.310 0.000 4.070 112 I HA 0.610 4.799 4.170 0.031 0.000 0.328 112 I C 0.658 176.837 176.117 0.103 0.000 1.298 112 I CA -0.059 61.442 61.300 0.334 0.000 1.173 112 I CB 0.505 38.754 38.000 0.416 0.000 1.051 112 I HN 0.671 nan 8.210 nan 0.000 0.409 113 G N 0.300 108.961 108.800 -0.231 0.000 2.369 113 G HA2 0.311 4.290 3.960 0.031 0.000 0.307 113 G HA3 0.311 4.290 3.960 0.031 0.000 0.307 113 G C -0.416 174.242 174.900 -0.404 0.000 1.327 113 G CA -0.507 44.129 45.100 -0.774 0.000 0.963 113 G HN 0.406 nan 8.290 nan 0.000 0.590 114 G N -1.031 107.546 108.800 -0.371 0.000 2.714 114 G HA2 0.678 4.656 3.960 0.031 0.000 0.197 114 G HA3 0.678 4.656 3.960 0.031 0.000 0.197 114 G C 1.674 176.262 174.900 -0.519 0.000 1.449 114 G CA 1.245 46.075 45.100 -0.451 0.000 1.065 114 G HN 1.876 nan 8.290 nan 0.000 0.575 115 A N -0.821 121.882 122.820 -0.195 0.000 1.873 115 A HA -0.116 4.223 4.320 0.031 0.000 0.218 115 A C 2.134 179.729 177.584 0.018 0.000 1.193 115 A CA 2.380 54.415 52.037 -0.003 0.000 0.629 115 A CB -0.775 18.219 19.000 -0.011 0.000 0.826 115 A HN 0.719 nan 8.150 nan 0.000 0.447 116 E N -0.538 119.642 120.200 -0.034 0.000 2.077 116 E HA -0.161 4.208 4.350 0.031 0.000 0.193 116 E C 1.895 178.500 176.600 0.008 0.000 0.989 116 E CA 1.111 57.510 56.400 -0.002 0.000 0.800 116 E CB -0.136 29.549 29.700 -0.025 0.000 0.746 116 E HN 0.518 nan 8.360 nan 0.000 0.452 117 I N 0.774 121.310 120.570 -0.057 0.000 2.163 117 I HA -0.283 3.905 4.170 0.031 0.000 0.243 117 I C 2.168 178.336 176.117 0.086 0.000 1.085 117 I CA 1.416 62.696 61.300 -0.034 0.000 1.347 117 I CB -1.319 36.608 38.000 -0.122 0.000 1.044 117 I HN 0.234 nan 8.210 nan 0.000 0.408 118 Y N 1.621 121.990 120.300 0.115 0.000 2.097 118 Y HA -0.235 4.335 4.550 0.034 0.000 0.282 118 Y C 2.546 178.611 175.900 0.274 0.000 1.152 118 Y CA 1.276 59.506 58.100 0.218 0.000 1.136 118 Y CB -1.367 37.236 38.460 0.238 0.000 0.975 118 Y HN 0.289 nan 8.280 nan 0.000 0.498 119 N N -0.057 118.870 118.700 0.379 0.000 2.223 119 N HA -0.149 4.609 4.740 0.031 0.000 0.185 119 N C 1.789 177.408 175.510 0.183 0.000 1.016 119 N CA 1.371 54.589 53.050 0.279 0.000 0.863 119 N CB -0.226 38.373 38.487 0.187 0.000 0.983 119 N HN 0.436 nan 8.380 nan 0.000 0.429 120 E N -0.122 120.161 120.200 0.138 0.000 2.102 120 E HA 0.112 4.480 4.350 0.031 0.000 0.190 120 E C 1.369 178.019 176.600 0.083 0.000 0.971 120 E CA 0.311 56.765 56.400 0.089 0.000 0.821 120 E CB 0.053 29.788 29.700 0.059 0.000 0.777 120 E HN 0.036 nan 8.360 nan 0.000 0.460 121 L N 0.515 121.794 121.223 0.094 0.000 2.478 121 L HA 0.049 4.408 4.340 0.031 0.000 0.223 121 L C 1.871 178.770 176.870 0.048 0.000 1.140 121 L CA 0.533 55.419 54.840 0.077 0.000 0.842 121 L CB -0.356 41.755 42.059 0.088 0.000 0.953 121 L HN 0.246 nan 8.230 nan 0.000 0.452 122 I N 0.153 120.728 120.570 0.008 0.000 2.454 122 I HA -0.234 3.954 4.170 0.031 0.000 0.254 122 I C 1.715 177.843 176.117 0.019 0.000 1.156 122 I CA 1.412 62.629 61.300 -0.139 0.000 1.433 122 I CB -0.303 37.444 38.000 -0.421 0.000 1.082 122 I HN 0.340 nan 8.210 nan 0.000 0.432 123 N N 0.804 119.535 118.700 0.051 0.000 2.322 123 N HA -0.017 4.742 4.740 0.031 0.000 0.194 123 N C 0.228 175.772 175.510 0.057 0.000 1.126 123 N CA 0.079 53.169 53.050 0.066 0.000 0.845 123 N CB -0.500 38.024 38.487 0.061 0.000 0.976 123 N HN 0.388 nan 8.380 nan 0.000 0.475 124 N N 1.294 120.029 118.700 0.059 0.000 2.434 124 N HA 0.010 4.769 4.740 0.031 0.000 0.272 124 N C 0.985 176.528 175.510 0.054 0.000 1.040 124 N CA 0.038 53.118 53.050 0.050 0.000 0.956 124 N CB 1.124 39.641 38.487 0.050 0.000 1.108 124 N HN 0.018 nan 8.380 nan 0.000 0.481 125 S N 3.723 119.443 115.700 0.032 0.000 2.547 125 S HA -0.043 4.445 4.470 0.031 0.000 0.235 125 S C 1.807 176.422 174.600 0.026 0.000 0.980 125 S CA 0.290 58.500 58.200 0.016 0.000 0.941 125 S CB -0.265 62.930 63.200 -0.008 0.000 0.763 125 S HN 0.642 nan 8.310 nan 0.000 0.532 126 L N 1.078 122.326 121.223 0.041 0.000 2.201 126 L HA 0.095 4.454 4.340 0.031 0.000 0.212 126 L C 0.531 177.451 176.870 0.083 0.000 1.105 126 L CA 0.241 55.112 54.840 0.051 0.000 0.775 126 L CB -0.468 41.619 42.059 0.047 0.000 0.913 126 L HN 0.232 nan 8.230 nan 0.000 0.440 127 V N 0.916 120.893 119.914 0.105 0.000 2.421 127 V HA -0.024 4.115 4.120 0.031 0.000 0.271 127 V C 1.270 177.498 176.094 0.222 0.000 1.031 127 V CA 0.690 63.092 62.300 0.170 0.000 1.032 127 V CB 0.944 32.865 31.823 0.164 0.000 1.009 127 V HN 0.385 nan 8.190 nan 0.000 0.477 128 S N 2.940 118.776 115.700 0.227 0.000 2.514 128 S HA 0.214 4.703 4.470 0.031 0.000 0.223 128 S C 0.394 175.025 174.600 0.052 0.000 1.046 128 S CA -0.120 58.151 58.200 0.118 0.000 0.914 128 S CB 0.182 63.435 63.200 0.089 0.000 0.807 128 S HN 0.758 nan 8.310 nan 0.000 0.497 129 H N -0.008 119.242 119.070 0.301 0.000 2.821 129 H HA 0.716 5.290 4.556 0.032 0.000 0.373 129 H C -1.243 174.137 175.328 0.086 0.000 1.165 129 H CA -0.734 55.455 56.048 0.234 0.000 1.154 129 H CB 1.576 31.351 29.762 0.022 0.000 1.765 129 H HN 0.100 nan 8.280 nan 0.000 0.549 130 L N 2.860 124.150 121.223 0.112 0.000 2.356 130 L HA 0.415 4.774 4.340 0.031 0.000 0.277 130 L C -1.092 175.845 176.870 0.111 0.000 0.996 130 L CA -0.857 53.946 54.840 -0.061 0.000 0.822 130 L CB 1.545 43.345 42.059 -0.431 0.000 1.256 130 L HN 0.271 nan 8.230 nan 0.000 0.413 131 L N 5.188 126.485 121.223 0.125 0.000 2.313 131 L HA 0.485 4.843 4.340 0.031 0.000 0.273 131 L C -0.310 176.682 176.870 0.203 0.000 1.028 131 L CA 0.217 55.174 54.840 0.195 0.000 0.871 131 L CB 0.992 43.179 42.059 0.214 0.000 1.242 131 L HN 0.427 nan 8.230 nan 0.000 0.434 132 I N 1.817 122.523 120.570 0.227 0.000 2.339 132 I HA 0.289 4.478 4.170 0.031 0.000 0.290 132 I C 0.156 176.388 176.117 0.191 0.000 0.994 132 I CA -0.322 61.069 61.300 0.151 0.000 1.191 132 I CB 1.498 39.527 38.000 0.049 0.000 1.343 132 I HN 0.410 nan 8.210 nan 0.000 0.458 133 T N 6.004 120.641 114.554 0.139 0.000 2.729 133 T HA 0.175 4.543 4.350 0.031 0.000 0.296 133 T C 0.004 174.703 174.700 -0.001 0.000 0.928 133 T CA -0.442 61.724 62.100 0.109 0.000 1.045 133 T CB 0.092 69.010 68.868 0.083 0.000 0.902 133 T HN 0.464 nan 8.240 nan 0.000 0.500 134 E N 3.702 123.915 120.200 0.022 0.000 2.130 134 E HA 0.321 4.690 4.350 0.031 0.000 0.284 134 E C -0.192 176.384 176.600 -0.041 0.000 1.018 134 E CA -0.297 56.103 56.400 -0.000 0.000 0.817 134 E CB 1.099 30.837 29.700 0.064 0.000 1.078 134 E HN 0.565 nan 8.360 nan 0.000 0.396 135 I N 2.326 122.826 120.570 -0.117 0.000 2.498 135 I HA 0.286 4.475 4.170 0.031 0.000 0.301 135 I C 0.396 176.502 176.117 -0.018 0.000 0.984 135 I CA -0.513 60.706 61.300 -0.135 0.000 1.204 135 I CB 1.237 38.926 38.000 -0.519 0.000 1.362 135 I HN 0.356 nan 8.210 nan 0.000 0.471 136 E N 3.815 124.063 120.200 0.081 0.000 2.340 136 E HA 0.439 4.807 4.350 0.031 0.000 0.273 136 E C -1.380 175.333 176.600 0.188 0.000 0.891 136 E CA -0.792 55.672 56.400 0.106 0.000 0.757 136 E CB 3.020 32.747 29.700 0.045 0.000 1.231 136 E HN 0.498 nan 8.360 nan 0.000 0.439 137 H N 2.684 121.771 119.070 0.028 0.000 2.996 137 H HA 0.214 4.787 4.556 0.029 0.000 0.368 137 H C -2.154 173.132 175.328 -0.070 0.000 1.185 137 H CA -1.806 54.192 56.048 -0.083 0.000 1.160 137 H CB 2.238 31.925 29.762 -0.124 0.000 1.820 137 H HN 0.286 nan 8.280 nan 0.000 0.547 138 P HA -0.124 nan 4.420 nan 0.000 0.215 138 P C 0.518 177.873 177.300 0.093 0.000 1.153 138 P CA 0.892 63.927 63.100 -0.109 0.000 0.853 138 P CB 0.474 32.025 31.700 -0.249 0.000 0.788 139 S N -0.247 115.666 115.700 0.356 0.000 2.130 139 S HA 0.342 4.831 4.470 0.031 0.000 0.165 139 S C -1.756 172.932 174.600 0.146 0.000 1.677 139 S CA -1.695 56.642 58.200 0.229 0.000 1.227 139 S CB 0.472 63.770 63.200 0.163 0.000 1.115 139 S HN -0.117 nan 8.310 nan 0.000 0.452 140 P HA -0.174 nan 4.420 nan 0.000 0.217 140 P C 1.300 178.600 177.300 0.000 0.000 1.148 140 P CA 1.208 64.326 63.100 0.030 0.000 0.828 140 P CB 0.059 31.812 31.700 0.088 0.000 0.783 141 E N 0.628 120.839 120.200 0.019 0.000 2.347 141 E HA -0.095 4.273 4.350 0.031 0.000 0.196 141 E C 1.652 178.247 176.600 -0.009 0.000 1.008 141 E CA 1.324 57.736 56.400 0.019 0.000 0.852 141 E CB -1.137 28.577 29.700 0.023 0.000 0.783 141 E HN 0.373 nan 8.360 nan 0.000 0.505 142 S N 0.706 116.382 115.700 -0.040 0.000 2.489 142 S HA 0.036 4.524 4.470 0.031 0.000 0.228 142 S C 1.209 175.755 174.600 -0.090 0.000 0.995 142 S CA -0.131 58.036 58.200 -0.055 0.000 0.934 142 S CB -0.509 62.672 63.200 -0.031 0.000 0.771 142 S HN 0.148 nan 8.310 nan 0.000 0.522 143 I N 3.110 123.613 120.570 -0.110 0.000 2.337 143 I HA 0.212 4.400 4.170 0.031 0.000 0.291 143 I C -0.151 175.921 176.117 -0.076 0.000 1.046 143 I CA -0.374 60.878 61.300 -0.081 0.000 1.324 143 I CB 0.688 38.685 38.000 -0.005 0.000 1.409 143 I HN 0.040 nan 8.210 nan 0.000 0.494 144 E N 7.563 127.645 120.200 -0.197 0.000 2.324 144 E HA 0.367 4.735 4.350 0.031 0.000 0.271 144 E C -0.634 175.823 176.600 -0.237 0.000 1.028 144 E CA 0.097 56.319 56.400 -0.297 0.000 0.890 144 E CB 1.346 30.694 29.700 -0.586 0.000 1.004 144 E HN 0.477 nan 8.360 nan 0.000 0.431 145 M N 2.064 121.701 119.600 0.061 0.000 2.470 145 M HA 0.125 4.623 4.480 0.031 0.000 0.285 145 M C -0.923 175.480 176.300 0.172 0.000 1.213 145 M CA -0.332 55.032 55.300 0.106 0.000 0.901 145 M CB 1.870 34.458 32.600 -0.020 0.000 1.718 145 M HN 0.299 nan 8.290 nan 0.000 0.469 146 D N -0.386 120.001 120.400 -0.021 0.000 2.502 146 D HA 0.183 4.841 4.640 0.031 0.000 0.232 146 D C -0.553 175.639 176.300 -0.181 0.000 1.137 146 D CA 0.174 54.178 54.000 0.006 0.000 0.827 146 D CB 0.617 41.389 40.800 -0.048 0.000 1.141 146 D HN 0.446 nan 8.370 nan 0.000 0.517 147 T N 0.350 114.542 114.554 -0.604 0.000 2.841 147 T HA 0.628 4.997 4.350 0.031 0.000 0.283 147 T C -1.066 173.087 174.700 -0.912 0.000 1.000 147 T CA -0.408 61.394 62.100 -0.497 0.000 0.977 147 T CB 1.276 69.970 68.868 -0.291 0.000 0.979 147 T HN -0.074 nan 8.240 nan 0.000 0.446 148 F N 0.823 120.757 119.950 -0.026 0.000 2.626 148 F HA 0.547 5.093 4.527 0.032 0.000 0.311 148 F C -0.295 175.435 175.800 -0.117 0.000 1.088 148 F CA -1.359 56.605 58.000 -0.061 0.000 0.949 148 F CB 1.265 40.236 39.000 -0.048 0.000 1.322 148 F HN 0.245 nan 8.300 nan 0.000 0.461 149 L N 2.132 123.311 121.223 -0.075 0.000 2.397 149 L HA 0.359 4.718 4.340 0.031 0.000 0.271 149 L C -0.061 176.710 176.870 -0.166 0.000 1.148 149 L CA -0.414 54.205 54.840 -0.369 0.000 0.825 149 L CB 0.869 42.342 42.059 -0.977 0.000 1.117 149 L HN 0.662 nan 8.230 nan 0.000 0.456 150 K N 2.120 122.476 120.400 -0.074 0.000 2.679 150 K HA 0.430 4.768 4.320 0.031 0.000 0.188 150 K C -1.446 175.294 176.600 0.234 0.000 1.055 150 K CA -0.488 55.842 56.287 0.070 0.000 1.006 150 K CB 0.397 32.951 32.500 0.089 0.000 1.317 150 K HN 0.078 nan 8.250 nan 0.000 0.584 151 F N 2.487 122.394 119.950 -0.072 0.000 2.436 151 F HA 0.351 4.894 4.527 0.026 0.000 0.340 151 F C -1.804 173.953 175.800 -0.073 0.000 1.113 151 F CA -3.215 54.708 58.000 -0.128 0.000 1.022 151 F CB 1.365 40.183 39.000 -0.303 0.000 1.128 151 F HN 0.292 nan 8.300 nan 0.000 0.466 152 P HA 0.166 nan 4.420 nan 0.000 0.230 152 P C 0.538 177.983 177.300 0.242 0.000 1.791 152 P CA 0.182 63.388 63.100 0.177 0.000 1.020 152 P CB -0.019 31.793 31.700 0.186 0.000 1.977 153 L N 1.158 122.469 121.223 0.147 0.000 2.549 153 L HA -0.128 4.230 4.340 0.031 0.000 0.229 153 L C 2.333 179.374 176.870 0.286 0.000 1.158 153 L CA 0.730 55.665 54.840 0.159 0.000 0.842 153 L CB -0.640 41.349 42.059 -0.116 0.000 0.952 153 L HN 0.189 nan 8.230 nan 0.000 0.452 154 E N -0.818 119.511 120.200 0.215 0.000 2.268 154 E HA -0.122 4.247 4.350 0.031 0.000 0.195 154 E C 1.627 178.327 176.600 0.167 0.000 0.995 154 E CA 0.846 57.352 56.400 0.176 0.000 0.836 154 E CB -0.394 29.378 29.700 0.120 0.000 0.763 154 E HN 0.279 nan 8.360 nan 0.000 0.491 155 S N -0.245 115.570 115.700 0.192 0.000 2.577 155 S HA 0.165 4.653 4.470 0.031 0.000 0.219 155 S C -0.565 174.003 174.600 -0.052 0.000 0.962 155 S CA -0.391 57.838 58.200 0.048 0.000 0.921 155 S CB -0.079 63.117 63.200 -0.006 0.000 0.789 155 S HN 0.234 nan 8.310 nan 0.000 0.497 156 W N 0.631 122.004 121.300 0.122 0.000 2.799 156 W HA 0.527 5.200 4.660 0.022 0.000 0.349 156 W C -0.319 176.390 176.519 0.317 0.000 1.100 156 W CA -0.585 56.882 57.345 0.203 0.000 1.174 156 W CB 1.071 30.659 29.460 0.214 0.000 1.427 156 W HN -0.308 nan 8.180 nan 0.000 0.547 157 T N 2.085 116.931 114.554 0.487 0.000 2.824 157 T HA 0.236 4.605 4.350 0.031 0.000 0.282 157 T C -0.629 174.077 174.700 0.010 0.000 0.993 157 T CA -0.912 61.316 62.100 0.213 0.000 0.967 157 T CB 1.166 70.082 68.868 0.081 0.000 0.960 157 T HN 0.207 nan 8.240 nan 0.000 0.441 158 K N 3.591 123.693 120.400 -0.497 0.000 2.349 158 K HA 0.147 4.485 4.320 0.031 0.000 0.288 158 K C 0.033 176.364 176.600 -0.450 0.000 1.058 158 K CA -0.468 55.192 56.287 -1.044 0.000 0.953 158 K CB 0.463 32.112 32.500 -1.419 0.000 0.997 158 K HN 0.452 nan 8.250 nan 0.000 0.477 159 Q N 3.357 122.973 119.800 -0.307 0.000 2.317 159 Q HA 0.317 4.675 4.340 0.031 0.000 0.229 159 Q C -2.114 173.816 176.000 -0.116 0.000 0.984 159 Q CA -1.935 53.792 55.803 -0.127 0.000 0.911 159 Q CB 0.477 29.201 28.738 -0.023 0.000 1.217 159 Q HN 0.572 nan 8.270 nan 0.000 0.501 160 P HA 0.079 nan 4.420 nan 0.000 0.272 160 P C 0.406 177.703 177.300 -0.006 0.000 1.230 160 P CA -0.152 62.927 63.100 -0.035 0.000 0.788 160 P CB 0.687 32.381 31.700 -0.010 0.000 0.949 161 K N 1.093 121.496 120.400 0.004 0.000 2.211 161 K HA -0.157 4.181 4.320 0.031 0.000 0.204 161 K C 1.732 178.368 176.600 0.059 0.000 1.047 161 K CA 1.858 58.168 56.287 0.038 0.000 0.935 161 K CB -0.284 32.237 32.500 0.036 0.000 0.728 161 K HN 0.531 nan 8.250 nan 0.000 0.452 162 S N 0.796 116.524 115.700 0.047 0.000 2.370 162 S HA -0.158 4.331 4.470 0.031 0.000 0.226 162 S C 1.627 176.275 174.600 0.080 0.000 1.033 162 S CA 1.022 59.256 58.200 0.056 0.000 1.011 162 S CB -0.257 62.968 63.200 0.041 0.000 0.852 162 S HN 0.313 nan 8.310 nan 0.000 0.457 163 E N 1.203 121.451 120.200 0.081 0.000 2.072 163 E HA -0.004 4.364 4.350 0.031 0.000 0.191 163 E C 2.098 178.798 176.600 0.166 0.000 0.985 163 E CA 0.779 57.249 56.400 0.116 0.000 0.801 163 E CB -0.597 29.164 29.700 0.101 0.000 0.750 163 E HN 0.504 nan 8.360 nan 0.000 0.452 164 L N 1.506 122.815 121.223 0.142 0.000 2.017 164 L HA -0.229 4.129 4.340 0.031 0.000 0.208 164 L C 2.471 179.476 176.870 0.224 0.000 1.073 164 L CA 1.942 56.893 54.840 0.185 0.000 0.745 164 L CB -0.677 41.476 42.059 0.156 0.000 0.894 164 L HN 0.003 nan 8.230 nan 0.000 0.432 165 Q N -0.041 119.858 119.800 0.165 0.000 2.096 165 Q HA -0.244 4.114 4.340 0.031 0.000 0.204 165 Q C 2.222 178.306 176.000 0.139 0.000 0.982 165 Q CA 2.076 57.965 55.803 0.144 0.000 0.850 165 Q CB -0.145 28.655 28.738 0.102 0.000 0.901 165 Q HN 0.535 nan 8.270 nan 0.000 0.422 166 K N -0.957 119.527 120.400 0.140 0.000 2.057 166 K HA -0.143 4.196 4.320 0.031 0.000 0.207 166 K C 1.882 178.564 176.600 0.137 0.000 1.049 166 K CA 1.325 57.682 56.287 0.116 0.000 0.931 166 K CB -0.351 32.218 32.500 0.114 0.000 0.714 166 K HN 0.185 nan 8.250 nan 0.000 0.440 167 F N 1.221 121.203 119.950 0.054 0.000 2.069 167 F HA -0.233 4.315 4.527 0.034 0.000 0.298 167 F C 1.934 177.755 175.800 0.035 0.000 1.113 167 F CA 1.675 59.699 58.000 0.041 0.000 1.214 167 F CB -0.181 38.857 39.000 0.064 0.000 0.978 167 F HN -0.127 nan 8.300 nan 0.000 0.474 168 V N -1.341 118.730 119.914 0.262 0.000 3.623 168 V HA 0.378 4.517 4.120 0.031 0.000 0.271 168 V C 1.480 177.596 176.094 0.036 0.000 1.248 168 V CA 0.502 62.881 62.300 0.132 0.000 1.156 168 V CB -0.853 31.069 31.823 0.166 0.000 0.870 168 V HN 0.723 nan 8.190 nan 0.000 0.453 169 G N 1.606 110.424 108.800 0.031 0.000 2.602 169 G HA2 -0.414 3.564 3.960 0.031 0.000 0.310 169 G HA3 -0.414 3.564 3.960 0.031 0.000 0.310 169 G C 0.530 175.445 174.900 0.025 0.000 1.183 169 G CA 0.727 45.834 45.100 0.011 0.000 0.979 169 G HN 0.463 nan 8.290 nan 0.000 0.545 170 D N 1.671 122.078 120.400 0.011 0.000 2.312 170 D HA 0.076 4.734 4.640 0.031 0.000 0.211 170 D C 1.489 177.805 176.300 0.026 0.000 0.964 170 D CA 1.291 55.301 54.000 0.016 0.000 0.877 170 D CB -0.476 40.327 40.800 0.005 0.000 0.924 170 D HN 0.436 nan 8.370 nan 0.000 0.515 171 T N 1.208 115.778 114.554 0.026 0.000 2.908 171 T HA 0.094 4.462 4.350 0.031 0.000 0.301 171 T C 0.583 175.334 174.700 0.085 0.000 1.019 171 T CA -0.273 61.852 62.100 0.042 0.000 1.152 171 T CB 1.667 70.542 68.868 0.012 0.000 0.966 171 T HN -0.225 nan 8.240 nan 0.000 0.540 172 V N 5.594 125.565 119.914 0.094 0.000 2.470 172 V HA 0.162 4.301 4.120 0.031 0.000 0.276 172 V C 0.383 176.576 176.094 0.164 0.000 1.040 172 V CA -0.166 62.199 62.300 0.108 0.000 1.008 172 V CB 0.100 31.977 31.823 0.090 0.000 0.990 172 V HN 0.653 nan 8.190 nan 0.000 0.477 173 L N 6.007 127.328 121.223 0.164 0.000 2.283 173 L HA 0.473 4.831 4.340 0.031 0.000 0.281 173 L C 0.431 177.390 176.870 0.150 0.000 1.033 173 L CA -0.200 54.774 54.840 0.223 0.000 0.848 173 L CB 0.792 42.983 42.059 0.221 0.000 1.226 173 L HN 0.626 nan 8.230 nan 0.000 0.429 174 E N 2.016 122.301 120.200 0.141 0.000 2.349 174 E HA 0.211 4.580 4.350 0.031 0.000 0.265 174 E C -0.928 175.634 176.600 -0.062 0.000 1.064 174 E CA -0.597 55.817 56.400 0.024 0.000 0.886 174 E CB 1.373 31.072 29.700 -0.002 0.000 1.036 174 E HN 0.412 nan 8.360 nan 0.000 0.413 175 D N 1.551 121.897 120.400 -0.089 0.000 2.217 175 D HA 0.075 4.733 4.640 0.031 0.000 0.248 175 D C -0.591 175.597 176.300 -0.187 0.000 1.008 175 D CA -0.268 53.655 54.000 -0.128 0.000 0.914 175 D CB 0.948 41.702 40.800 -0.076 0.000 1.182 175 D HN 0.358 nan 8.370 nan 0.000 0.451 176 D N 1.026 121.292 120.400 -0.224 0.000 2.740 176 D HA -0.195 4.463 4.640 0.031 0.000 0.231 176 D C 0.147 176.258 176.300 -0.315 0.000 1.194 176 D CA 0.624 54.480 54.000 -0.240 0.000 0.673 176 D CB -1.050 39.660 40.800 -0.150 0.000 0.995 176 D HN 0.406 nan 8.370 nan 0.000 0.411 177 I N 0.345 120.600 120.570 -0.525 0.000 2.683 177 I HA -0.072 4.116 4.170 0.031 0.000 0.286 177 I C 1.187 176.977 176.117 -0.546 0.000 1.175 177 I CA 0.758 61.685 61.300 -0.623 0.000 1.429 177 I CB 0.363 37.774 38.000 -0.983 0.000 1.371 177 I HN -0.209 nan 8.210 nan 0.000 0.569 178 K N 6.776 127.013 120.400 -0.272 0.000 2.292 178 K HA 0.569 4.907 4.320 0.031 0.000 0.257 178 K C -0.901 175.692 176.600 -0.010 0.000 0.940 178 K CA -0.721 55.494 56.287 -0.119 0.000 0.811 178 K CB 1.937 34.387 32.500 -0.084 0.000 1.120 178 K HN 0.510 nan 8.250 nan 0.000 0.428 179 E N 1.574 121.840 120.200 0.110 0.000 2.302 179 E HA 0.269 4.637 4.350 0.031 0.000 0.263 179 E C 0.003 176.724 176.600 0.202 0.000 0.897 179 E CA -0.493 56.014 56.400 0.178 0.000 0.809 179 E CB 1.772 31.637 29.700 0.274 0.000 1.270 179 E HN 0.843 nan 8.360 nan 0.000 0.410 180 G N 3.870 112.738 108.800 0.113 0.000 2.583 180 G HA2 -0.340 3.638 3.960 0.031 0.000 0.292 180 G HA3 -0.340 3.638 3.960 0.031 0.000 0.292 180 G C 0.297 175.182 174.900 -0.024 0.000 1.203 180 G CA 0.350 45.493 45.100 0.072 0.000 0.987 180 G HN 0.654 nan 8.290 nan 0.000 0.554 181 D N 0.691 120.997 120.400 -0.157 0.000 2.328 181 D HA 0.267 4.925 4.640 0.031 0.000 0.221 181 D C 0.334 176.375 176.300 -0.431 0.000 1.072 181 D CA 0.422 54.194 54.000 -0.380 0.000 0.850 181 D CB 0.025 40.471 40.800 -0.589 0.000 0.922 181 D HN 0.137 nan 8.370 nan 0.000 0.516 182 F N 0.629 120.592 119.950 0.022 0.000 2.422 182 F HA 0.304 4.848 4.527 0.028 0.000 0.333 182 F C 0.897 176.710 175.800 0.021 0.000 1.095 182 F CA -0.388 57.641 58.000 0.048 0.000 1.038 182 F CB 1.666 40.712 39.000 0.076 0.000 1.156 182 F HN -0.434 nan 8.300 nan 0.000 0.483 183 T N 3.186 117.848 114.554 0.180 0.000 2.824 183 T HA 0.561 4.929 4.350 0.031 0.000 0.282 183 T C -1.340 173.385 174.700 0.043 0.000 0.993 183 T CA -0.624 61.478 62.100 0.004 0.000 0.967 183 T CB 0.962 69.793 68.868 -0.062 0.000 0.960 183 T HN 0.466 nan 8.240 nan 0.000 0.441 184 Y N 0.685 120.890 120.300 -0.158 0.000 2.581 184 Y HA 0.824 5.391 4.550 0.029 0.000 0.345 184 Y C -1.052 174.639 175.900 -0.348 0.000 1.036 184 Y CA -1.364 56.585 58.100 -0.252 0.000 1.042 184 Y CB 1.424 39.703 38.460 -0.302 0.000 1.289 184 Y HN 0.521 nan 8.280 nan 0.000 0.471 185 N N -0.032 118.540 118.700 -0.212 0.000 2.277 185 N HA 0.427 5.185 4.740 0.031 0.000 0.286 185 N C -2.130 173.224 175.510 -0.259 0.000 1.140 185 N CA -0.819 52.033 53.050 -0.331 0.000 0.799 185 N CB 1.640 40.031 38.487 -0.160 0.000 1.596 185 N HN 0.509 nan 8.380 nan 0.000 0.473 186 Y N 0.231 120.494 120.300 -0.062 0.000 2.310 186 Y HA 0.522 5.090 4.550 0.031 0.000 0.326 186 Y C 0.889 176.800 175.900 0.019 0.000 1.151 186 Y CA -0.727 57.324 58.100 -0.081 0.000 1.195 186 Y CB 1.120 39.427 38.460 -0.255 0.000 1.210 186 Y HN 0.437 nan 8.280 nan 0.000 0.483 187 T N 0.770 115.473 114.554 0.249 0.000 2.896 187 T HA 0.714 5.083 4.350 0.031 0.000 0.297 187 T C -1.585 173.257 174.700 0.238 0.000 1.108 187 T CA -0.891 61.322 62.100 0.188 0.000 1.004 187 T CB 1.856 70.846 68.868 0.204 0.000 1.159 187 T HN 0.487 nan 8.240 nan 0.000 0.499 188 L N 1.184 122.478 121.223 0.119 0.000 2.386 188 L HA 0.900 5.258 4.340 0.031 0.000 0.271 188 L C -2.123 174.834 176.870 0.145 0.000 0.993 188 L CA -0.446 54.484 54.840 0.150 0.000 0.819 188 L CB 1.561 43.650 42.059 0.050 0.000 1.294 188 L HN 0.865 nan 8.230 nan 0.000 0.414 189 W N 2.539 123.887 121.300 0.079 0.000 2.936 189 W HA 0.792 5.460 4.660 0.013 0.000 0.338 189 W C -0.422 176.263 176.519 0.277 0.000 1.121 189 W CA -0.322 57.125 57.345 0.171 0.000 1.209 189 W CB 2.251 31.796 29.460 0.142 0.000 1.420 189 W HN 0.701 nan 8.180 nan 0.000 0.516 190 T N -1.425 113.425 114.554 0.492 0.000 2.907 190 T HA 0.676 5.045 4.350 0.031 0.000 0.290 190 T C -0.443 174.281 174.700 0.040 0.000 1.066 190 T CA -1.300 60.938 62.100 0.229 0.000 1.012 190 T CB 1.637 70.499 68.868 -0.010 0.000 1.184 190 T HN 0.362 nan 8.240 nan 0.000 0.522 191 R N 1.314 121.537 120.500 -0.461 0.000 2.441 191 R HA 0.346 4.704 4.340 0.031 0.000 0.284 191 R C 0.764 176.858 176.300 -0.342 0.000 1.070 191 R CA -0.784 54.854 56.100 -0.770 0.000 1.047 191 R CB 0.841 30.651 30.300 -0.817 0.000 1.016 191 R HN 0.675 nan 8.270 nan 0.000 0.477 192 K N 0.000 120.232 120.400 -0.280 0.000 2.780 192 K HA 0.000 4.338 4.320 0.031 0.000 0.191 192 K CA 0.000 56.203 56.287 -0.141 0.000 0.838 192 K CB 0.000 32.455 32.500 -0.074 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543