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_B 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 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 L N 3.747 124.972 121.223 0.004 0.000 2.349 2 L HA 0.508 4.846 4.340 -0.002 0.000 0.275 2 L C -0.411 176.462 176.870 0.006 0.000 1.115 2 L CA -0.322 54.520 54.840 0.004 0.000 0.820 2 L CB 1.001 43.062 42.059 0.003 0.000 1.135 2 L HN 0.661 nan 8.230 nan 0.000 0.445 3 K N 3.166 123.570 120.400 0.007 0.000 2.422 3 K HA 0.533 4.852 4.320 -0.002 0.000 0.251 3 K C -2.367 174.239 176.600 0.009 0.000 0.933 3 K CA -1.552 54.741 56.287 0.009 0.000 0.798 3 K CB 2.224 34.731 32.500 0.011 0.000 1.238 3 K HN 0.421 nan 8.250 nan 0.000 0.428 4 P HA 0.102 nan 4.420 nan 0.000 0.274 4 P C -1.236 176.069 177.300 0.008 0.000 1.246 4 P CA -0.505 62.597 63.100 0.003 0.000 0.795 4 P CB 0.507 32.208 31.700 0.002 0.000 1.006 5 N N 0.329 119.026 118.700 -0.004 0.000 2.462 5 N HA 0.339 5.078 4.740 -0.002 0.000 0.242 5 N C -1.151 174.345 175.510 -0.024 0.000 1.010 5 N CA -0.530 52.527 53.050 0.012 0.000 0.939 5 N CB 0.328 38.820 38.487 0.008 0.000 1.127 5 N HN 0.048 nan 8.380 nan 0.000 0.509 6 V N 1.915 121.841 119.914 0.021 0.000 2.555 6 V HA 0.907 5.025 4.120 -0.002 0.000 0.302 6 V C -0.049 176.083 176.094 0.064 0.000 1.038 6 V CA -0.854 61.447 62.300 0.001 0.000 0.887 6 V CB 1.129 32.976 31.823 0.041 0.000 0.991 6 V HN 0.815 nan 8.190 nan 0.000 0.434 7 A N 4.575 127.397 122.820 0.003 0.000 2.539 7 A HA 0.893 5.211 4.320 -0.002 0.000 0.296 7 A C -1.102 176.572 177.584 0.150 0.000 1.073 7 A CA -0.602 51.496 52.037 0.103 0.000 0.700 7 A CB 1.387 20.456 19.000 0.115 0.000 1.296 7 A HN 0.719 nan 8.150 nan 0.000 0.405 8 I N 1.721 122.368 120.570 0.129 0.000 2.392 8 I HA 0.461 4.629 4.170 -0.002 0.000 0.295 8 I C -0.534 175.661 176.117 0.130 0.000 0.985 8 I CA -0.430 60.951 61.300 0.134 0.000 1.221 8 I CB 1.596 39.580 38.000 -0.028 0.000 1.366 8 I HN 0.634 nan 8.210 nan 0.000 0.467 9 I N 7.124 127.833 120.570 0.231 0.000 2.436 9 I HA 0.652 4.821 4.170 -0.002 0.000 0.289 9 I C -1.394 174.796 176.117 0.123 0.000 1.010 9 I CA -0.466 60.960 61.300 0.210 0.000 1.098 9 I CB 1.723 39.918 38.000 0.325 0.000 1.266 9 I HN 0.384 nan 8.210 nan 0.000 0.434 10 V N 6.462 126.367 119.914 -0.016 0.000 3.178 10 V HA 0.883 5.002 4.120 -0.002 0.000 0.302 10 V C -1.428 174.636 176.094 -0.050 0.000 1.262 10 V CA -0.228 61.995 62.300 -0.129 0.000 1.030 10 V CB 2.234 33.717 31.823 -0.567 0.000 1.074 10 V HN 0.852 nan 8.190 nan 0.000 0.438 11 A N 3.900 126.721 122.820 0.001 0.000 2.319 11 A HA 1.028 5.346 4.320 -0.002 0.000 0.310 11 A C -0.345 177.279 177.584 0.067 0.000 1.152 11 A CA 0.124 52.161 52.037 -0.000 0.000 0.783 11 A CB 1.344 20.373 19.000 0.049 0.000 1.184 11 A HN 2.099 nan 8.150 nan 0.000 0.474 12 A N 1.643 124.421 122.820 -0.069 0.000 2.515 12 A HA 0.782 5.100 4.320 -0.002 0.000 0.296 12 A C -1.398 176.113 177.584 -0.121 0.000 1.094 12 A CA -0.541 51.505 52.037 0.015 0.000 0.718 12 A CB 1.243 20.247 19.000 0.007 0.000 1.307 12 A HN 1.464 nan 8.150 nan 0.000 0.408 13 L N 1.003 122.232 121.223 0.009 0.000 2.275 13 L HA 0.442 4.780 4.340 -0.002 0.000 0.288 13 L C 0.072 176.991 176.870 0.082 0.000 1.046 13 L CA -0.076 54.758 54.840 -0.009 0.000 0.805 13 L CB 0.840 42.974 42.059 0.125 0.000 1.193 13 L HN 0.662 nan 8.230 nan 0.000 0.426 14 K N 6.464 126.899 120.400 0.060 0.000 2.237 14 K HA 0.287 4.606 4.320 -0.002 0.000 0.270 14 K C -1.754 174.903 176.600 0.095 0.000 1.015 14 K CA -1.257 55.078 56.287 0.081 0.000 0.949 14 K CB 0.881 33.422 32.500 0.068 0.000 0.976 14 K HN 0.492 nan 8.250 nan 0.000 0.472 15 P HA 0.041 nan 4.420 nan 0.000 0.245 15 P C 0.636 177.986 177.300 0.084 0.000 1.199 15 P CA 0.407 63.552 63.100 0.075 0.000 0.807 15 P CB 0.366 32.097 31.700 0.052 0.000 1.002 16 A N 0.669 123.562 122.820 0.121 0.000 2.066 16 A HA 0.076 4.394 4.320 -0.002 0.000 0.218 16 A C 1.205 178.939 177.584 0.249 0.000 1.157 16 A CA 0.592 52.715 52.037 0.143 0.000 0.670 16 A CB -1.029 18.096 19.000 0.209 0.000 0.804 16 A HN 0.169 nan 8.150 nan 0.000 0.453 17 L N -2.195 119.177 121.223 0.247 0.000 3.471 17 L HA -0.152 4.187 4.340 -0.002 0.000 0.454 17 L C 0.702 177.759 176.870 0.313 0.000 1.286 17 L CA -0.314 54.666 54.840 0.233 0.000 0.872 17 L CB -2.330 39.840 42.059 0.185 0.000 1.842 17 L HN 0.459 nan 8.230 nan 0.000 0.801 18 G N 0.721 109.699 108.800 0.297 0.000 2.403 18 G HA2 0.503 4.461 3.960 -0.002 0.000 0.259 18 G HA3 0.503 4.461 3.960 -0.002 0.000 0.259 18 G C 0.896 175.849 174.900 0.089 0.000 1.244 18 G CA 0.078 45.170 45.100 -0.013 0.000 0.849 18 G HN 0.591 nan 8.290 nan 0.000 0.532 19 I N 0.048 120.566 120.570 -0.088 0.000 4.288 19 I HA 0.564 4.733 4.170 -0.002 0.000 0.331 19 I C 0.705 176.713 176.117 -0.181 0.000 1.322 19 I CA -0.104 61.202 61.300 0.009 0.000 1.149 19 I CB 0.754 38.789 38.000 0.058 0.000 1.112 19 I HN 0.612 nan 8.210 nan 0.000 0.403 20 G N 0.517 109.153 108.800 -0.274 0.000 2.506 20 G HA2 0.457 4.415 3.960 -0.002 0.000 0.292 20 G HA3 0.457 4.415 3.960 -0.002 0.000 0.292 20 G C -2.539 172.261 174.900 -0.167 0.000 1.425 20 G CA -0.509 44.423 45.100 -0.281 0.000 0.788 20 G HN 0.117 nan 8.290 nan 0.000 0.490 21 Y N 0.334 120.469 120.300 -0.275 0.000 2.323 21 Y HA 0.490 5.039 4.550 -0.003 0.000 0.322 21 Y C 0.033 175.839 175.900 -0.157 0.000 1.133 21 Y CA -0.992 56.989 58.100 -0.198 0.000 1.093 21 Y CB 1.636 39.986 38.460 -0.183 0.000 1.203 21 Y HN 0.659 nan 8.280 nan 0.000 0.427 22 K N 4.290 124.335 120.400 -0.591 0.000 3.069 22 K HA -0.145 4.173 4.320 -0.002 0.000 0.267 22 K C 0.758 177.193 176.600 -0.275 0.000 1.082 22 K CA 1.444 57.437 56.287 -0.491 0.000 0.782 22 K CB -1.654 30.449 32.500 -0.662 0.000 1.230 22 K HN 1.755 nan 8.250 nan 0.000 0.488 23 G N -1.958 106.712 108.800 -0.217 0.000 2.143 23 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.249 23 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.249 23 G C -0.149 174.651 174.900 -0.167 0.000 0.981 23 G CA 0.726 45.726 45.100 -0.166 0.000 0.665 23 G HN 0.628 nan 8.290 nan 0.000 0.528 24 K N -0.466 119.822 120.400 -0.186 0.000 2.443 24 K HA 0.822 5.140 4.320 -0.002 0.000 0.251 24 K C 0.272 176.682 176.600 -0.318 0.000 0.972 24 K CA -0.613 55.547 56.287 -0.212 0.000 0.833 24 K CB 1.209 33.610 32.500 -0.165 0.000 1.317 24 K HN 0.403 nan 8.250 nan 0.000 0.441 25 M N 3.764 123.097 119.600 -0.445 0.000 2.185 25 M HA 0.278 4.757 4.480 -0.002 0.000 0.357 25 M C -1.519 174.252 176.300 -0.882 0.000 1.260 25 M CA -1.964 52.815 55.300 -0.869 0.000 1.124 25 M CB 1.529 33.519 32.600 -1.016 0.000 1.600 25 M HN 0.514 nan 8.290 nan 0.000 0.467 26 P HA -0.021 nan 4.420 nan 0.000 0.247 26 P C -1.416 175.682 177.300 -0.337 0.000 1.225 26 P CA 0.737 63.521 63.100 -0.528 0.000 0.768 26 P CB -0.384 31.115 31.700 -0.335 0.000 1.020 27 W N -1.600 119.580 121.300 -0.199 0.000 3.029 27 W HA 0.653 5.311 4.660 -0.003 0.000 0.339 27 W C -0.718 175.657 176.519 -0.240 0.000 1.198 27 W CA -1.408 55.742 57.345 -0.325 0.000 1.148 27 W CB 0.926 29.878 29.460 -0.847 0.000 1.451 27 W HN -0.463 nan 8.180 nan 0.000 0.564 28 R N 2.547 123.085 120.500 0.063 0.000 2.472 28 R HA 0.435 4.773 4.340 -0.002 0.000 0.294 28 R C -1.636 174.698 176.300 0.056 0.000 1.243 28 R CA -0.593 55.531 56.100 0.040 0.000 1.023 28 R CB 0.583 30.895 30.300 0.019 0.000 1.157 28 R HN 0.757 nan 8.270 nan 0.000 0.530 29 L N 4.941 126.185 121.223 0.035 0.000 2.277 29 L HA 0.450 4.788 4.340 -0.002 0.000 0.284 29 L C 1.443 178.349 176.870 0.061 0.000 1.028 29 L CA -0.599 54.245 54.840 0.006 0.000 0.835 29 L CB 1.695 43.595 42.059 -0.264 0.000 1.215 29 L HN 0.457 nan 8.230 nan 0.000 0.425 30 R N 1.645 122.207 120.500 0.104 0.000 2.070 30 R HA -0.135 4.203 4.340 -0.002 0.000 0.233 30 R C 1.677 178.063 176.300 0.144 0.000 1.137 30 R CA 1.536 57.698 56.100 0.103 0.000 0.945 30 R CB -0.050 30.303 30.300 0.089 0.000 0.845 30 R HN 0.496 nan 8.270 nan 0.000 0.430 31 K N 0.231 120.757 120.400 0.210 0.000 2.148 31 K HA -0.117 4.202 4.320 -0.002 0.000 0.204 31 K C 2.091 178.896 176.600 0.342 0.000 1.050 31 K CA 0.752 57.199 56.287 0.267 0.000 0.942 31 K CB 0.056 32.724 32.500 0.281 0.000 0.724 31 K HN 0.092 nan 8.250 nan 0.000 0.446 32 E N 1.241 121.617 120.200 0.294 0.000 2.106 32 E HA -0.127 4.221 4.350 -0.002 0.000 0.192 32 E C 1.810 178.555 176.600 0.241 0.000 0.984 32 E CA 0.994 57.529 56.400 0.225 0.000 0.806 32 E CB 0.035 29.600 29.700 -0.225 0.000 0.750 32 E HN 0.302 nan 8.360 nan 0.000 0.458 33 I N 0.451 121.118 120.570 0.162 0.000 2.394 33 I HA -0.220 3.949 4.170 -0.002 0.000 0.251 33 I C 2.586 178.831 176.117 0.213 0.000 1.136 33 I CA 0.685 62.087 61.300 0.169 0.000 1.425 33 I CB -0.162 37.883 38.000 0.076 0.000 1.079 33 I HN -0.041 nan 8.210 nan 0.000 0.425 34 R N 0.704 121.314 120.500 0.184 0.000 2.073 34 R HA -0.207 4.131 4.340 -0.002 0.000 0.229 34 R C 2.324 178.707 176.300 0.139 0.000 1.120 34 R CA 1.566 57.749 56.100 0.138 0.000 0.967 34 R CB -1.006 29.366 30.300 0.120 0.000 0.862 34 R HN 0.407 nan 8.270 nan 0.000 0.436 35 Y N -0.071 120.258 120.300 0.049 0.000 2.128 35 Y HA -0.253 4.295 4.550 -0.003 0.000 0.284 35 Y C 1.860 177.711 175.900 -0.081 0.000 1.154 35 Y CA 2.155 60.197 58.100 -0.096 0.000 1.149 35 Y CB -0.549 37.748 38.460 -0.271 0.000 0.976 35 Y HN 0.165 nan 8.280 nan 0.000 0.505 36 F N 1.315 121.280 119.950 0.024 0.000 2.065 36 F HA -0.291 4.234 4.527 -0.003 0.000 0.298 36 F C 2.582 178.254 175.800 -0.212 0.000 1.112 36 F CA 2.540 60.474 58.000 -0.110 0.000 1.212 36 F CB -0.536 38.466 39.000 0.003 0.000 0.975 36 F HN 0.011 nan 8.300 nan 0.000 0.476 37 K N 0.187 120.450 120.400 -0.228 0.000 2.009 37 K HA -0.228 4.090 4.320 -0.002 0.000 0.210 37 K C 1.804 178.198 176.600 -0.344 0.000 1.049 37 K CA 2.146 58.256 56.287 -0.295 0.000 0.929 37 K CB -0.448 32.018 32.500 -0.056 0.000 0.714 37 K HN 0.272 nan 8.250 nan 0.000 0.440 38 D N 0.316 120.554 120.400 -0.270 0.000 2.104 38 D HA -0.150 4.488 4.640 -0.002 0.000 0.194 38 D C 2.022 178.094 176.300 -0.380 0.000 0.994 38 D CA 1.216 55.060 54.000 -0.261 0.000 0.830 38 D CB -0.328 40.359 40.800 -0.188 0.000 0.959 38 D HN 0.069 nan 8.370 nan 0.000 0.452 39 V N 1.174 120.741 119.914 -0.578 0.000 2.358 39 V HA -0.194 3.925 4.120 -0.002 0.000 0.246 39 V C 2.638 178.292 176.094 -0.735 0.000 1.047 39 V CA 2.123 64.052 62.300 -0.617 0.000 1.035 39 V CB -0.931 30.385 31.823 -0.844 0.000 0.658 39 V HN 0.380 nan 8.190 nan 0.000 0.452 40 T N -3.442 110.541 114.554 -0.952 0.000 3.035 40 T HA -0.123 4.226 4.350 -0.002 0.000 0.268 40 T C 1.602 176.039 174.700 -0.439 0.000 1.109 40 T CA 1.682 63.157 62.100 -1.041 0.000 1.119 40 T CB -0.267 67.952 68.868 -1.081 0.000 0.900 40 T HN 0.451 nan 8.240 nan 0.000 0.503 41 T N 0.554 114.908 114.554 -0.334 0.000 3.010 41 T HA 0.206 4.554 4.350 -0.002 0.000 0.252 41 T C 0.990 175.623 174.700 -0.112 0.000 1.047 41 T CA -0.266 61.731 62.100 -0.172 0.000 1.140 41 T CB -0.026 68.751 68.868 -0.151 0.000 0.885 41 T HN 0.361 nan 8.240 nan 0.000 0.464 42 R N 3.025 123.441 120.500 -0.140 0.000 2.570 42 R HA 0.170 4.508 4.340 -0.002 0.000 0.277 42 R C -0.262 175.998 176.300 -0.066 0.000 1.039 42 R CA 0.602 56.643 56.100 -0.099 0.000 1.065 42 R CB 0.262 30.491 30.300 -0.118 0.000 0.964 42 R HN 0.345 nan 8.270 nan 0.000 0.428 43 T N -0.658 113.862 114.554 -0.057 0.000 2.901 43 T HA 0.180 4.529 4.350 -0.002 0.000 0.293 43 T C 1.130 175.797 174.700 -0.057 0.000 1.084 43 T CA -0.291 61.778 62.100 -0.052 0.000 1.008 43 T CB 1.672 70.520 68.868 -0.033 0.000 1.170 43 T HN 0.629 nan 8.240 nan 0.000 0.509 44 T N -1.691 112.827 114.554 -0.059 0.000 2.951 44 T HA 0.119 4.467 4.350 -0.002 0.000 0.268 44 T C 0.574 175.251 174.700 -0.037 0.000 1.073 44 T CA 0.583 62.651 62.100 -0.053 0.000 1.134 44 T CB -0.581 68.253 68.868 -0.058 0.000 0.884 44 T HN 0.971 nan 8.240 nan 0.000 0.479 45 K N 0.481 120.862 120.400 -0.032 0.000 2.477 45 K HA 0.703 5.022 4.320 -0.002 0.000 0.255 45 K C -3.547 173.040 176.600 -0.020 0.000 0.952 45 K CA -2.578 53.694 56.287 -0.023 0.000 0.826 45 K CB 1.556 34.044 32.500 -0.020 0.000 1.331 45 K HN -0.184 nan 8.250 nan 0.000 0.437 46 P HA 0.083 nan 4.420 nan 0.000 0.270 46 P C -0.862 176.431 177.300 -0.012 0.000 1.223 46 P CA -0.122 62.969 63.100 -0.014 0.000 0.785 46 P CB 0.214 31.907 31.700 -0.011 0.000 0.923 47 N N -2.061 116.633 118.700 -0.010 0.000 2.776 47 N HA -0.116 4.622 4.740 -0.002 0.000 0.249 47 N C -0.194 175.311 175.510 -0.008 0.000 1.111 47 N CA 1.498 54.544 53.050 -0.008 0.000 0.711 47 N CB -2.047 36.436 38.487 -0.007 0.000 1.065 47 N HN 0.688 nan 8.380 nan 0.000 0.556 48 T N -2.509 112.039 114.554 -0.009 0.000 2.887 48 T HA 0.836 5.184 4.350 -0.002 0.000 0.292 48 T C -0.070 174.627 174.700 -0.006 0.000 1.087 48 T CA -0.973 61.122 62.100 -0.009 0.000 1.009 48 T CB 3.244 72.105 68.868 -0.013 0.000 1.203 48 T HN 0.482 nan 8.240 nan 0.000 0.518 49 R N 0.384 120.884 120.500 0.000 0.000 2.752 49 R HA 0.650 4.988 4.340 -0.002 0.000 0.271 49 R C -1.377 174.937 176.300 0.023 0.000 1.026 49 R CA -1.062 55.043 56.100 0.009 0.000 0.901 49 R CB 0.840 31.148 30.300 0.013 0.000 1.243 49 R HN 0.526 nan 8.270 nan 0.000 0.463 50 N N -0.647 118.081 118.700 0.048 0.000 2.518 50 N HA 0.640 5.379 4.740 -0.002 0.000 0.284 50 N C -1.068 174.499 175.510 0.096 0.000 1.230 50 N CA -0.494 52.612 53.050 0.093 0.000 0.941 50 N CB 1.883 40.494 38.487 0.207 0.000 1.219 50 N HN 0.718 nan 8.380 nan 0.000 0.560 51 A N -0.160 122.729 122.820 0.115 0.000 2.337 51 A HA 0.682 5.000 4.320 -0.002 0.000 0.331 51 A C -0.561 177.128 177.584 0.175 0.000 1.137 51 A CA -0.657 51.445 52.037 0.108 0.000 0.807 51 A CB 0.842 19.883 19.000 0.068 0.000 1.250 51 A HN 0.431 nan 8.150 nan 0.000 0.468 52 V N -0.151 119.861 119.914 0.163 0.000 2.487 52 V HA 0.753 4.872 4.120 -0.002 0.000 0.298 52 V C -0.679 175.509 176.094 0.156 0.000 1.028 52 V CA -0.516 61.906 62.300 0.203 0.000 0.860 52 V CB 0.864 32.815 31.823 0.213 0.000 0.991 52 V HN 0.660 nan 8.190 nan 0.000 0.427 53 I N 6.915 127.578 120.570 0.155 0.000 2.377 53 I HA 0.699 4.867 4.170 -0.002 0.000 0.293 53 I C 0.060 176.236 176.117 0.097 0.000 0.987 53 I CA -0.493 60.868 61.300 0.102 0.000 1.185 53 I CB 1.785 39.834 38.000 0.080 0.000 1.341 53 I HN 0.910 nan 8.210 nan 0.000 0.455 54 M N 4.360 123.999 119.600 0.065 0.000 2.569 54 M HA 0.732 5.211 4.480 -0.002 0.000 0.279 54 M C -0.764 175.539 176.300 0.005 0.000 1.253 54 M CA -0.644 54.681 55.300 0.043 0.000 0.867 54 M CB 2.090 34.760 32.600 0.116 0.000 1.727 54 M HN 0.486 nan 8.290 nan 0.000 0.467 55 G N 0.840 109.624 108.800 -0.028 0.000 2.537 55 G HA2 0.347 4.306 3.960 -0.002 0.000 0.273 55 G HA3 0.347 4.306 3.960 -0.002 0.000 0.273 55 G C 0.214 175.113 174.900 -0.001 0.000 1.189 55 G CA -0.635 44.434 45.100 -0.050 0.000 0.881 55 G HN 1.016 nan 8.290 nan 0.000 0.535 56 R N 0.308 120.777 120.500 -0.052 0.000 2.091 56 R HA -0.111 4.228 4.340 -0.002 0.000 0.238 56 R C 2.245 178.594 176.300 0.081 0.000 1.136 56 R CA 1.762 57.861 56.100 -0.000 0.000 0.959 56 R CB -0.231 29.981 30.300 -0.146 0.000 0.856 56 R HN 0.589 nan 8.270 nan 0.000 0.437 57 K N -0.812 119.592 120.400 0.008 0.000 2.097 57 K HA -0.078 4.241 4.320 -0.002 0.000 0.206 57 K C 2.020 178.629 176.600 0.016 0.000 1.049 57 K CA 1.903 58.191 56.287 0.002 0.000 0.933 57 K CB -0.046 32.429 32.500 -0.042 0.000 0.717 57 K HN 0.220 nan 8.250 nan 0.000 0.442 58 T N 0.667 115.235 114.554 0.023 0.000 2.812 58 T HA -0.164 4.184 4.350 -0.002 0.000 0.264 58 T C 1.210 175.971 174.700 0.102 0.000 1.042 58 T CA 0.835 62.947 62.100 0.020 0.000 1.140 58 T CB -0.245 68.618 68.868 -0.008 0.000 0.870 58 T HN 0.455 nan 8.240 nan 0.000 0.445 59 W N 2.426 123.718 121.300 -0.015 0.000 2.317 59 W HA -0.176 4.483 4.660 -0.002 0.000 0.318 59 W C 1.653 178.186 176.519 0.023 0.000 1.227 59 W CA 1.483 58.842 57.345 0.023 0.000 1.269 59 W CB -0.275 29.214 29.460 0.049 0.000 1.155 59 W HN 0.380 nan 8.180 nan 0.000 0.484 60 E N 0.084 120.338 120.200 0.090 0.000 2.333 60 E HA -0.189 4.159 4.350 -0.002 0.000 0.198 60 E C 2.171 178.714 176.600 -0.096 0.000 1.007 60 E CA 1.499 57.877 56.400 -0.036 0.000 0.845 60 E CB -0.249 29.491 29.700 0.066 0.000 0.766 60 E HN 0.212 nan 8.360 nan 0.000 0.507 61 S N 0.210 115.864 115.700 -0.076 0.000 2.603 61 S HA 0.044 4.512 4.470 -0.002 0.000 0.220 61 S C 0.694 175.229 174.600 -0.108 0.000 0.967 61 S CA -0.187 57.961 58.200 -0.086 0.000 0.920 61 S CB -0.162 62.993 63.200 -0.076 0.000 0.773 61 S HN 0.040 nan 8.310 nan 0.000 0.529 62 I N 2.640 123.114 120.570 -0.160 0.000 2.331 62 I HA 0.389 4.558 4.170 -0.002 0.000 0.292 62 I C -2.522 173.510 176.117 -0.142 0.000 0.998 62 I CA -2.841 58.369 61.300 -0.150 0.000 1.267 62 I CB 1.348 39.225 38.000 -0.205 0.000 1.386 62 I HN -0.044 nan 8.210 nan 0.000 0.476 63 P HA -0.054 nan 4.420 nan 0.000 0.264 63 P C 0.347 177.622 177.300 -0.041 0.000 1.183 63 P CA -0.111 63.005 63.100 0.027 0.000 0.763 63 P CB 0.451 32.282 31.700 0.218 0.000 0.807 64 Q N 4.508 124.245 119.800 -0.106 0.000 2.248 64 Q HA -0.251 4.088 4.340 -0.002 0.000 0.208 64 Q C 1.324 177.224 176.000 -0.165 0.000 0.984 64 Q CA 1.256 56.969 55.803 -0.150 0.000 0.875 64 Q CB -0.427 28.248 28.738 -0.104 0.000 0.910 64 Q HN 0.326 nan 8.270 nan 0.000 0.433 65 K N 0.152 120.415 120.400 -0.228 0.000 2.366 65 K HA -0.049 4.270 4.320 -0.002 0.000 0.198 65 K C 0.737 177.024 176.600 -0.521 0.000 1.044 65 K CA 0.663 56.714 56.287 -0.393 0.000 0.973 65 K CB -0.074 32.114 32.500 -0.520 0.000 0.767 65 K HN 0.298 nan 8.250 nan 0.000 0.475 66 F N 2.471 122.368 119.950 -0.088 0.000 2.727 66 F HA 0.218 4.744 4.527 -0.003 0.000 0.302 66 F C 0.741 176.476 175.800 -0.109 0.000 1.097 66 F CA -0.522 57.430 58.000 -0.081 0.000 1.330 66 F CB 0.227 39.185 39.000 -0.071 0.000 1.084 66 F HN 0.001 nan 8.300 nan 0.000 0.578 67 R N 0.810 121.272 120.500 -0.063 0.000 2.711 67 R HA 0.579 4.917 4.340 -0.002 0.000 0.284 67 R C -2.976 173.329 176.300 0.009 0.000 0.968 67 R CA -1.878 54.132 56.100 -0.150 0.000 0.924 67 R CB 0.618 30.506 30.300 -0.687 0.000 1.162 67 R HN -0.183 nan 8.270 nan 0.000 0.465 68 P HA 0.147 nan 4.420 nan 0.000 0.276 68 P C -0.273 177.144 177.300 0.196 0.000 1.252 68 P CA -0.622 62.662 63.100 0.307 0.000 0.802 68 P CB 0.791 32.699 31.700 0.346 0.000 1.035 69 L N 1.880 123.240 121.223 0.227 0.000 2.513 69 L HA 0.131 4.469 4.340 -0.002 0.000 0.272 69 L C -1.873 175.074 176.870 0.127 0.000 1.187 69 L CA -1.586 53.355 54.840 0.169 0.000 0.895 69 L CB -0.457 41.719 42.059 0.195 0.000 1.147 69 L HN 0.223 nan 8.230 nan 0.000 0.483 70 P HA 0.038 nan 4.420 nan 0.000 0.269 70 P C -0.286 177.040 177.300 0.043 0.000 1.209 70 P CA 0.100 63.242 63.100 0.070 0.000 0.776 70 P CB 0.409 32.147 31.700 0.062 0.000 0.876 71 D N -0.815 119.605 120.400 0.034 0.000 3.077 71 D HA -0.166 4.472 4.640 -0.002 0.000 0.212 71 D C -0.071 176.238 176.300 0.014 0.000 1.125 71 D CA 1.187 55.196 54.000 0.015 0.000 0.970 71 D CB -0.988 39.810 40.800 -0.003 0.000 1.110 71 D HN 0.517 nan 8.370 nan 0.000 0.419 72 R N -0.514 120.006 120.500 0.035 0.000 2.740 72 R HA 0.589 4.927 4.340 -0.002 0.000 0.273 72 R C -0.752 175.586 176.300 0.064 0.000 0.998 72 R CA -0.976 55.151 56.100 0.045 0.000 0.900 72 R CB 1.691 32.018 30.300 0.045 0.000 1.223 72 R HN -0.026 nan 8.270 nan 0.000 0.466 73 L N 1.895 123.154 121.223 0.061 0.000 2.319 73 L HA 0.291 4.630 4.340 -0.002 0.000 0.280 73 L C -0.736 176.178 176.870 0.073 0.000 1.099 73 L CA 0.324 55.197 54.840 0.055 0.000 0.828 73 L CB 0.525 42.607 42.059 0.038 0.000 1.150 73 L HN 0.496 nan 8.230 nan 0.000 0.442 74 N N 6.722 125.467 118.700 0.075 0.000 2.422 74 N HA 0.400 5.138 4.740 -0.002 0.000 0.266 74 N C -0.974 174.534 175.510 -0.003 0.000 1.007 74 N CA -0.433 52.668 53.050 0.084 0.000 0.941 74 N CB 1.419 40.007 38.487 0.168 0.000 1.115 74 N HN 0.531 nan 8.380 nan 0.000 0.492 75 I N 3.151 123.727 120.570 0.010 0.000 2.412 75 I HA 0.419 4.588 4.170 -0.002 0.000 0.296 75 I C -0.506 175.580 176.117 -0.050 0.000 0.987 75 I CA -0.789 60.498 61.300 -0.022 0.000 1.180 75 I CB 1.441 39.449 38.000 0.014 0.000 1.340 75 I HN 0.267 nan 8.210 nan 0.000 0.455 76 I N 6.582 127.096 120.570 -0.093 0.000 2.465 76 I HA 0.383 4.552 4.170 -0.002 0.000 0.291 76 I C -0.521 175.607 176.117 0.018 0.000 1.014 76 I CA -0.203 61.035 61.300 -0.104 0.000 1.093 76 I CB 1.773 39.549 38.000 -0.372 0.000 1.267 76 I HN 0.323 nan 8.210 nan 0.000 0.431 77 L N 4.782 125.983 121.223 -0.036 0.000 2.289 77 L HA 0.704 5.043 4.340 -0.002 0.000 0.285 77 L C 0.029 176.717 176.870 -0.303 0.000 1.049 77 L CA -0.191 54.598 54.840 -0.084 0.000 0.804 77 L CB 1.624 43.645 42.059 -0.064 0.000 1.195 77 L HN 0.652 nan 8.230 nan 0.000 0.428 78 S N 1.845 117.253 115.700 -0.486 0.000 2.533 78 S HA 0.395 4.863 4.470 -0.002 0.000 0.271 78 S C 0.330 174.685 174.600 -0.409 0.000 1.143 78 S CA -0.756 57.012 58.200 -0.721 0.000 0.891 78 S CB 1.585 63.800 63.200 -1.642 0.000 1.105 78 S HN 0.682 nan 8.310 nan 0.000 0.468 79 R N 1.789 122.129 120.500 -0.268 0.000 2.307 79 R HA 0.120 4.459 4.340 -0.002 0.000 0.199 79 R C 1.027 177.256 176.300 -0.118 0.000 1.000 79 R CA 0.603 56.616 56.100 -0.145 0.000 1.023 79 R CB -0.054 30.188 30.300 -0.097 0.000 0.908 79 R HN 0.429 nan 8.270 nan 0.000 0.473 80 S N -0.483 115.112 115.700 -0.175 0.000 2.524 80 S HA 0.136 4.604 4.470 -0.002 0.000 0.215 80 S C -0.331 174.313 174.600 0.073 0.000 0.986 80 S CA -0.070 58.091 58.200 -0.064 0.000 0.911 80 S CB 0.186 63.341 63.200 -0.074 0.000 0.805 80 S HN 0.114 nan 8.310 nan 0.000 0.501 81 Y N 2.444 122.718 120.300 -0.045 0.000 2.326 81 Y HA 0.490 5.039 4.550 -0.003 0.000 0.324 81 Y C 0.957 176.858 175.900 0.003 0.000 1.291 81 Y CA -1.638 56.450 58.100 -0.020 0.000 1.348 81 Y CB 0.292 38.712 38.460 -0.067 0.000 1.294 81 Y HN -0.007 nan 8.280 nan 0.000 0.525 82 E N 0.443 120.763 120.200 0.199 0.000 2.227 82 E HA 0.215 4.564 4.350 -0.002 0.000 0.268 82 E C -0.937 175.717 176.600 0.090 0.000 0.990 82 E CA -0.886 55.575 56.400 0.102 0.000 0.856 82 E CB 0.967 30.702 29.700 0.060 0.000 1.159 82 E HN 0.621 nan 8.360 nan 0.000 0.401 83 N N 1.603 120.339 118.700 0.059 0.000 2.468 83 N HA 0.045 4.783 4.740 -0.002 0.000 0.265 83 N C -0.236 175.276 175.510 0.002 0.000 1.199 83 N CA 0.574 53.648 53.050 0.039 0.000 0.928 83 N CB 0.642 39.145 38.487 0.027 0.000 1.059 83 N HN 0.322 nan 8.380 nan 0.000 0.467 84 E N 2.722 122.908 120.200 -0.023 0.000 2.321 84 E HA 0.247 4.596 4.350 -0.002 0.000 0.281 84 E C -1.369 175.157 176.600 -0.123 0.000 0.910 84 E CA -0.585 55.764 56.400 -0.085 0.000 0.770 84 E CB 1.450 31.062 29.700 -0.147 0.000 1.225 84 E HN 0.408 nan 8.360 nan 0.000 0.417 85 I N 6.238 126.746 120.570 -0.104 0.000 2.312 85 I HA 0.166 4.335 4.170 -0.002 0.000 0.291 85 I C 1.122 177.151 176.117 -0.145 0.000 1.031 85 I CA -0.057 61.178 61.300 -0.108 0.000 1.293 85 I CB 0.799 38.759 38.000 -0.066 0.000 1.403 85 I HN 0.674 nan 8.210 nan 0.000 0.484 86 I N 4.552 125.005 120.570 -0.194 0.000 2.339 86 I HA -0.103 4.065 4.170 -0.002 0.000 0.245 86 I C 0.599 176.648 176.117 -0.113 0.000 1.096 86 I CA 1.093 62.272 61.300 -0.201 0.000 1.408 86 I CB 0.029 37.852 38.000 -0.296 0.000 1.092 86 I HN 0.733 nan 8.210 nan 0.000 0.423 87 D N -2.225 118.122 120.400 -0.088 0.000 2.946 87 D HA 0.011 4.650 4.640 -0.002 0.000 0.337 87 D C 0.140 176.420 176.300 -0.034 0.000 1.332 87 D CA -0.489 53.483 54.000 -0.048 0.000 0.935 87 D CB 0.175 40.956 40.800 -0.031 0.000 1.440 87 D HN -0.199 nan 8.370 nan 0.000 0.540 88 D N -1.469 118.921 120.400 -0.017 0.000 2.264 88 D HA 0.017 4.656 4.640 -0.002 0.000 0.208 88 D C 0.643 176.944 176.300 0.002 0.000 0.966 88 D CA 1.147 55.142 54.000 -0.008 0.000 0.864 88 D CB -0.070 40.729 40.800 -0.002 0.000 0.933 88 D HN 0.413 nan 8.370 nan 0.000 0.499 89 N N -1.415 117.291 118.700 0.010 0.000 2.250 89 N HA 0.247 4.986 4.740 -0.002 0.000 0.190 89 N C -0.411 175.115 175.510 0.027 0.000 1.116 89 N CA -0.047 53.023 53.050 0.033 0.000 0.881 89 N CB 1.427 39.949 38.487 0.059 0.000 1.006 89 N HN 0.082 nan 8.380 nan 0.000 0.491 90 I N 1.427 121.987 120.570 -0.016 0.000 2.533 90 I HA 0.426 4.594 4.170 -0.002 0.000 0.290 90 I C -1.069 174.977 176.117 -0.119 0.000 1.056 90 I CA -0.610 60.644 61.300 -0.077 0.000 1.057 90 I CB 2.275 40.224 38.000 -0.086 0.000 1.240 90 I HN -0.179 nan 8.210 nan 0.000 0.423 91 I N 4.447 124.949 120.570 -0.114 0.000 2.647 91 I HA 0.385 4.553 4.170 -0.002 0.000 0.295 91 I C -0.620 175.477 176.117 -0.033 0.000 1.078 91 I CA -0.614 60.630 61.300 -0.093 0.000 1.048 91 I CB 2.312 40.286 38.000 -0.042 0.000 1.239 91 I HN 0.524 nan 8.210 nan 0.000 0.421 92 H N 3.544 122.476 119.070 -0.230 0.000 2.467 92 H HA 0.697 5.252 4.556 -0.002 0.000 0.326 92 H C -0.569 174.735 175.328 -0.039 0.000 1.094 92 H CA -0.831 55.063 56.048 -0.256 0.000 1.253 92 H CB 2.026 31.404 29.762 -0.641 0.000 1.439 92 H HN 0.689 nan 8.280 nan 0.000 0.479 93 A N 1.597 124.529 122.820 0.186 0.000 2.386 93 A HA 0.286 4.605 4.320 -0.002 0.000 0.311 93 A C 0.647 178.310 177.584 0.131 0.000 1.068 93 A CA -0.639 51.468 52.037 0.117 0.000 0.743 93 A CB 1.212 20.248 19.000 0.060 0.000 1.258 93 A HN 0.772 nan 8.150 nan 0.000 0.429 94 S N 0.218 115.971 115.700 0.088 0.000 2.535 94 S HA 0.340 4.808 4.470 -0.002 0.000 0.214 94 S C 0.549 175.154 174.600 0.008 0.000 0.980 94 S CA 0.620 58.850 58.200 0.051 0.000 0.907 94 S CB -0.510 62.728 63.200 0.062 0.000 0.790 94 S HN 1.900 nan 8.310 nan 0.000 0.510 95 S N -0.547 115.160 115.700 0.011 0.000 2.588 95 S HA 0.573 5.042 4.470 -0.002 0.000 0.269 95 S C 0.436 175.041 174.600 0.008 0.000 1.157 95 S CA -0.936 57.266 58.200 0.003 0.000 0.824 95 S CB 0.169 63.373 63.200 0.007 0.000 1.126 95 S HN 0.065 nan 8.310 nan 0.000 0.464 96 I N 1.118 121.692 120.570 0.007 0.000 2.208 96 I HA -0.188 3.981 4.170 -0.002 0.000 0.245 96 I C 2.354 178.483 176.117 0.020 0.000 1.097 96 I CA 1.653 62.962 61.300 0.015 0.000 1.363 96 I CB -0.463 37.549 38.000 0.019 0.000 1.051 96 I HN 0.716 nan 8.210 nan 0.000 0.413 97 E N 0.641 120.851 120.200 0.018 0.000 2.077 97 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 97 E C 2.319 178.929 176.600 0.017 0.000 0.989 97 E CA 1.417 57.828 56.400 0.018 0.000 0.800 97 E CB -0.290 29.419 29.700 0.015 0.000 0.746 97 E HN 0.282 nan 8.360 nan 0.000 0.452 98 S N 0.289 116.000 115.700 0.018 0.000 2.356 98 S HA -0.193 4.276 4.470 -0.002 0.000 0.223 98 S C 2.096 176.708 174.600 0.020 0.000 1.032 98 S CA 1.295 59.506 58.200 0.019 0.000 1.005 98 S CB -0.513 62.701 63.200 0.023 0.000 0.867 98 S HN 0.476 nan 8.310 nan 0.000 0.449 99 S N 1.921 117.634 115.700 0.023 0.000 2.402 99 S HA -0.066 4.403 4.470 -0.002 0.000 0.233 99 S C 1.628 176.242 174.600 0.023 0.000 1.030 99 S CA 1.072 59.287 58.200 0.024 0.000 1.003 99 S CB -0.666 62.549 63.200 0.025 0.000 0.813 99 S HN 0.476 nan 8.310 nan 0.000 0.477 100 L N 0.777 122.014 121.223 0.023 0.000 2.554 100 L HA 0.242 4.581 4.340 -0.002 0.000 0.226 100 L C 1.699 178.579 176.870 0.016 0.000 1.137 100 L CA 0.525 55.378 54.840 0.021 0.000 0.863 100 L CB -0.518 41.556 42.059 0.025 0.000 0.985 100 L HN 0.351 nan 8.230 nan 0.000 0.451 101 N N -0.596 118.112 118.700 0.014 0.000 2.236 101 N HA 0.155 4.894 4.740 -0.002 0.000 0.196 101 N C 0.783 176.298 175.510 0.009 0.000 1.114 101 N CA -0.009 53.047 53.050 0.011 0.000 0.859 101 N CB 0.478 38.971 38.487 0.010 0.000 0.982 101 N HN 0.221 nan 8.380 nan 0.000 0.493 102 L N 0.961 122.190 121.223 0.010 0.000 3.017 102 L HA 0.237 4.575 4.340 -0.002 0.000 0.255 102 L C 0.329 177.204 176.870 0.007 0.000 1.247 102 L CA -0.140 54.704 54.840 0.007 0.000 1.038 102 L CB 0.718 42.781 42.059 0.007 0.000 1.380 102 L HN 0.058 nan 8.230 nan 0.000 0.548 103 V N -4.632 115.287 119.914 0.008 0.000 2.909 103 V HA 0.193 4.311 4.120 -0.002 0.000 0.362 103 V C 1.406 177.503 176.094 0.004 0.000 1.356 103 V CA 0.278 62.583 62.300 0.008 0.000 1.195 103 V CB 0.168 31.998 31.823 0.011 0.000 1.256 103 V HN 0.308 nan 8.190 nan 0.000 0.567 104 S N -0.378 115.324 115.700 0.002 0.000 2.453 104 S HA -0.064 4.405 4.470 -0.002 0.000 0.231 104 S C 0.909 175.508 174.600 -0.001 0.000 1.005 104 S CA 1.176 59.376 58.200 0.000 0.000 0.949 104 S CB -0.277 62.923 63.200 -0.000 0.000 0.774 104 S HN 0.617 nan 8.310 nan 0.000 0.510 105 D N 1.617 122.017 120.400 -0.000 0.000 2.368 105 D HA 0.254 4.893 4.640 -0.002 0.000 0.218 105 D C 0.512 176.812 176.300 -0.000 0.000 1.112 105 D CA 0.019 54.018 54.000 -0.001 0.000 0.834 105 D CB 0.768 41.568 40.800 -0.001 0.000 0.953 105 D HN 0.516 nan 8.370 nan 0.000 0.505 106 V N -2.609 117.305 119.914 0.000 0.000 3.019 106 V HA 0.445 4.563 4.120 -0.002 0.000 0.317 106 V C 1.171 177.259 176.094 -0.010 0.000 1.094 106 V CA -0.813 61.488 62.300 0.001 0.000 1.000 106 V CB 2.812 34.642 31.823 0.013 0.000 1.060 106 V HN -0.205 nan 8.190 nan 0.000 0.443 107 E N 1.269 121.460 120.200 -0.014 0.000 2.024 107 E HA 0.183 4.532 4.350 -0.002 0.000 0.190 107 E C 0.855 177.421 176.600 -0.057 0.000 0.974 107 E CA 0.334 56.715 56.400 -0.032 0.000 0.810 107 E CB 0.373 30.052 29.700 -0.035 0.000 0.775 107 E HN 0.729 nan 8.360 nan 0.000 0.453 108 R N -0.228 120.229 120.500 -0.072 0.000 2.832 108 R HA 0.530 4.868 4.340 -0.002 0.000 0.271 108 R C -1.334 174.859 176.300 -0.178 0.000 0.996 108 R CA -0.867 55.124 56.100 -0.182 0.000 0.977 108 R CB 2.446 32.550 30.300 -0.327 0.000 1.168 108 R HN -0.029 nan 8.270 nan 0.000 0.482 109 V N 2.479 122.224 119.914 -0.280 0.000 2.540 109 V HA 0.453 4.571 4.120 -0.002 0.000 0.302 109 V C -1.072 174.840 176.094 -0.304 0.000 1.035 109 V CA -0.650 61.561 62.300 -0.148 0.000 0.873 109 V CB 1.425 33.218 31.823 -0.050 0.000 0.992 109 V HN 0.512 nan 8.190 nan 0.000 0.428 110 F N 4.463 124.466 119.950 0.088 0.000 2.426 110 F HA 0.592 5.118 4.527 -0.001 0.000 0.348 110 F C 0.228 176.108 175.800 0.133 0.000 1.124 110 F CA -0.578 57.491 58.000 0.115 0.000 1.008 110 F CB 1.464 40.520 39.000 0.094 0.000 1.139 110 F HN 0.257 nan 8.300 nan 0.000 0.452 111 I N 5.533 126.285 120.570 0.304 0.000 2.301 111 I HA 0.193 4.361 4.170 -0.002 0.000 0.292 111 I C 1.115 177.435 176.117 0.338 0.000 1.046 111 I CA -0.055 61.396 61.300 0.251 0.000 1.282 111 I CB 0.916 39.039 38.000 0.206 0.000 1.409 111 I HN 0.708 nan 8.210 nan 0.000 0.484 112 I N 2.716 123.453 120.570 0.279 0.000 3.854 112 I HA 0.615 4.784 4.170 -0.002 0.000 0.312 112 I C 0.807 177.002 176.117 0.130 0.000 1.273 112 I CA -0.025 61.469 61.300 0.323 0.000 1.298 112 I CB 0.376 38.613 38.000 0.395 0.000 1.071 112 I HN 0.628 nan 8.210 nan 0.000 0.428 113 G N 0.104 108.775 108.800 -0.215 0.000 2.356 113 G HA2 0.371 4.329 3.960 -0.002 0.000 0.300 113 G HA3 0.371 4.329 3.960 -0.002 0.000 0.300 113 G C -0.541 174.093 174.900 -0.443 0.000 1.331 113 G CA -0.476 44.188 45.100 -0.726 0.000 0.905 113 G HN 0.371 nan 8.290 nan 0.000 0.587 114 G N -1.018 107.539 108.800 -0.405 0.000 2.630 114 G HA2 0.681 4.640 3.960 -0.002 0.000 0.223 114 G HA3 0.681 4.640 3.960 -0.002 0.000 0.223 114 G C 1.664 176.212 174.900 -0.587 0.000 1.434 114 G CA 1.154 45.979 45.100 -0.458 0.000 1.057 114 G HN 1.831 nan 8.290 nan 0.000 0.570 115 A N -0.700 121.991 122.820 -0.214 0.000 1.869 115 A HA -0.161 4.158 4.320 -0.002 0.000 0.218 115 A C 2.132 179.712 177.584 -0.006 0.000 1.203 115 A CA 2.491 54.528 52.037 -0.001 0.000 0.638 115 A CB -0.934 18.074 19.000 0.013 0.000 0.831 115 A HN 0.732 nan 8.150 nan 0.000 0.450 116 E N -0.680 119.489 120.200 -0.052 0.000 2.085 116 E HA -0.190 4.159 4.350 -0.002 0.000 0.194 116 E C 1.881 178.463 176.600 -0.031 0.000 0.994 116 E CA 1.410 57.794 56.400 -0.027 0.000 0.801 116 E CB -0.148 29.527 29.700 -0.042 0.000 0.743 116 E HN 0.527 nan 8.360 nan 0.000 0.453 117 I N 0.602 121.108 120.570 -0.107 0.000 2.315 117 I HA -0.242 3.926 4.170 -0.002 0.000 0.248 117 I C 2.049 178.166 176.117 -0.000 0.000 1.117 117 I CA 1.252 62.501 61.300 -0.086 0.000 1.404 117 I CB -1.316 36.588 38.000 -0.160 0.000 1.071 117 I HN 0.221 nan 8.210 nan 0.000 0.419 118 Y N 1.746 122.053 120.300 0.012 0.000 2.128 118 Y HA -0.194 4.354 4.550 -0.003 0.000 0.284 118 Y C 2.500 178.412 175.900 0.019 0.000 1.154 118 Y CA 1.084 59.186 58.100 0.004 0.000 1.149 118 Y CB -1.307 37.142 38.460 -0.017 0.000 0.976 118 Y HN 0.287 nan 8.280 nan 0.000 0.505 119 N N 0.336 119.154 118.700 0.197 0.000 2.223 119 N HA -0.152 4.587 4.740 -0.002 0.000 0.185 119 N C 1.467 177.041 175.510 0.108 0.000 1.016 119 N CA 1.416 54.548 53.050 0.138 0.000 0.863 119 N CB -0.348 38.213 38.487 0.124 0.000 0.983 119 N HN 0.567 nan 8.380 nan 0.000 0.429 120 E N 0.032 120.283 120.200 0.086 0.000 2.299 120 E HA 0.081 4.430 4.350 -0.002 0.000 0.193 120 E C 1.547 178.198 176.600 0.084 0.000 0.998 120 E CA 0.245 56.687 56.400 0.069 0.000 0.851 120 E CB 0.185 29.910 29.700 0.042 0.000 0.795 120 E HN 0.250 nan 8.360 nan 0.000 0.492 121 L N 0.117 121.403 121.223 0.106 0.000 2.463 121 L HA 0.062 4.400 4.340 -0.002 0.000 0.219 121 L C 2.045 179.001 176.870 0.144 0.000 1.088 121 L CA -0.128 54.781 54.840 0.115 0.000 0.849 121 L CB 0.205 42.333 42.059 0.115 0.000 1.012 121 L HN 0.117 nan 8.230 nan 0.000 0.468 122 I N 0.544 121.207 120.570 0.155 0.000 2.335 122 I HA -0.304 3.865 4.170 -0.002 0.000 0.251 122 I C 1.423 177.703 176.117 0.272 0.000 1.129 122 I CA 1.880 63.303 61.300 0.205 0.000 1.402 122 I CB -0.240 37.863 38.000 0.172 0.000 1.069 122 I HN 0.284 nan 8.210 nan 0.000 0.424 123 N N -0.236 118.576 118.700 0.186 0.000 2.280 123 N HA 0.045 4.784 4.740 -0.002 0.000 0.192 123 N C 0.239 175.814 175.510 0.110 0.000 1.109 123 N CA -0.132 53.008 53.050 0.151 0.000 0.855 123 N CB -0.221 38.336 38.487 0.116 0.000 0.974 123 N HN 0.371 nan 8.380 nan 0.000 0.482 124 N N 0.272 119.042 118.700 0.116 0.000 2.470 124 N HA -0.009 4.730 4.740 -0.002 0.000 0.268 124 N C 1.201 176.759 175.510 0.079 0.000 1.136 124 N CA -0.259 52.842 53.050 0.084 0.000 0.961 124 N CB 0.648 39.184 38.487 0.083 0.000 1.067 124 N HN 0.055 nan 8.380 nan 0.000 0.468 125 S N 3.639 119.366 115.700 0.045 0.000 2.474 125 S HA -0.088 4.380 4.470 -0.002 0.000 0.235 125 S C 1.543 176.162 174.600 0.030 0.000 0.997 125 S CA 0.550 58.762 58.200 0.020 0.000 0.949 125 S CB -0.271 62.930 63.200 0.001 0.000 0.766 125 S HN 0.633 nan 8.310 nan 0.000 0.517 126 L N 1.186 122.437 121.223 0.047 0.000 2.291 126 L HA 0.139 4.478 4.340 -0.002 0.000 0.214 126 L C 0.451 177.366 176.870 0.076 0.000 1.120 126 L CA 0.174 55.044 54.840 0.050 0.000 0.799 126 L CB -0.278 41.807 42.059 0.043 0.000 0.925 126 L HN 0.214 nan 8.230 nan 0.000 0.446 127 V N 0.628 120.611 119.914 0.115 0.000 2.439 127 V HA 0.002 4.120 4.120 -0.002 0.000 0.271 127 V C 1.100 177.322 176.094 0.214 0.000 1.040 127 V CA 0.623 63.030 62.300 0.179 0.000 1.002 127 V CB 1.142 33.099 31.823 0.224 0.000 1.000 127 V HN 0.372 nan 8.190 nan 0.000 0.477 128 S N 2.671 118.472 115.700 0.168 0.000 2.578 128 S HA 0.300 4.769 4.470 -0.002 0.000 0.228 128 S C 0.190 174.780 174.600 -0.018 0.000 1.022 128 S CA -0.276 57.949 58.200 0.042 0.000 0.967 128 S CB 0.091 63.242 63.200 -0.081 0.000 0.914 128 S HN 0.790 nan 8.310 nan 0.000 0.515 129 H N 0.039 119.287 119.070 0.295 0.000 2.851 129 H HA 0.680 5.236 4.556 -0.001 0.000 0.372 129 H C -1.307 174.036 175.328 0.025 0.000 1.158 129 H CA -0.797 55.371 56.048 0.201 0.000 1.159 129 H CB 1.657 31.425 29.762 0.010 0.000 1.757 129 H HN 0.078 nan 8.280 nan 0.000 0.546 130 L N 3.100 124.330 121.223 0.013 0.000 2.356 130 L HA 0.397 4.736 4.340 -0.002 0.000 0.277 130 L C -1.154 175.686 176.870 -0.050 0.000 0.996 130 L CA -0.816 53.873 54.840 -0.251 0.000 0.822 130 L CB 1.598 43.178 42.059 -0.798 0.000 1.256 130 L HN 0.280 nan 8.230 nan 0.000 0.413 131 L N 5.214 126.414 121.223 -0.038 0.000 2.277 131 L HA 0.506 4.844 4.340 -0.002 0.000 0.284 131 L C -0.319 176.583 176.870 0.055 0.000 1.028 131 L CA 0.250 55.129 54.840 0.064 0.000 0.835 131 L CB 1.100 43.217 42.059 0.097 0.000 1.215 131 L HN 0.422 nan 8.230 nan 0.000 0.425 132 I N 1.986 122.612 120.570 0.094 0.000 2.406 132 I HA 0.314 4.483 4.170 -0.002 0.000 0.290 132 I C -0.020 176.161 176.117 0.106 0.000 0.999 132 I CA -0.443 60.856 61.300 -0.001 0.000 1.124 132 I CB 1.894 39.804 38.000 -0.150 0.000 1.289 132 I HN 0.406 nan 8.210 nan 0.000 0.441 133 T N 5.593 120.182 114.554 0.058 0.000 2.729 133 T HA 0.181 4.529 4.350 -0.002 0.000 0.296 133 T C -0.040 174.619 174.700 -0.069 0.000 0.928 133 T CA -0.395 61.716 62.100 0.018 0.000 1.045 133 T CB 0.124 68.976 68.868 -0.026 0.000 0.902 133 T HN 0.459 nan 8.240 nan 0.000 0.500 134 E N 3.593 123.775 120.200 -0.031 0.000 2.089 134 E HA 0.299 4.648 4.350 -0.002 0.000 0.284 134 E C -0.273 176.288 176.600 -0.064 0.000 1.023 134 E CA -0.261 56.125 56.400 -0.023 0.000 0.819 134 E CB 0.894 30.630 29.700 0.060 0.000 1.076 134 E HN 0.563 nan 8.360 nan 0.000 0.396 135 I N 2.844 123.325 120.570 -0.148 0.000 2.437 135 I HA 0.212 4.380 4.170 -0.002 0.000 0.298 135 I C 0.330 176.437 176.117 -0.017 0.000 0.984 135 I CA -0.331 60.875 61.300 -0.158 0.000 1.214 135 I CB 1.195 38.859 38.000 -0.559 0.000 1.365 135 I HN 0.386 nan 8.210 nan 0.000 0.469 136 E N 3.544 123.791 120.200 0.079 0.000 2.336 136 E HA 0.559 4.908 4.350 -0.002 0.000 0.267 136 E C -1.439 175.266 176.600 0.174 0.000 0.906 136 E CA -0.978 55.484 56.400 0.103 0.000 0.781 136 E CB 2.855 32.584 29.700 0.048 0.000 1.261 136 E HN 0.521 nan 8.360 nan 0.000 0.436 137 H N 0.681 119.761 119.070 0.017 0.000 2.974 137 H HA 0.205 4.760 4.556 -0.003 0.000 0.366 137 H C -2.077 173.211 175.328 -0.067 0.000 1.155 137 H CA -1.664 54.336 56.048 -0.081 0.000 1.186 137 H CB 1.721 31.422 29.762 -0.101 0.000 1.799 137 H HN 0.265 nan 8.280 nan 0.000 0.541 138 P HA -0.115 nan 4.420 nan 0.000 0.216 138 P C -0.365 176.943 177.300 0.013 0.000 1.150 138 P CA 1.116 64.118 63.100 -0.164 0.000 0.843 138 P CB 0.279 31.826 31.700 -0.255 0.000 0.787 139 S N -2.291 113.538 115.700 0.216 0.000 2.312 139 S HA 0.320 4.789 4.470 -0.002 0.000 0.173 139 S C -2.057 172.670 174.600 0.211 0.000 1.488 139 S CA -1.234 57.078 58.200 0.187 0.000 1.239 139 S CB 1.489 64.754 63.200 0.108 0.000 1.215 139 S HN -0.019 nan 8.310 nan 0.000 0.438 140 P HA -0.203 nan 4.420 nan 0.000 0.218 140 P C 1.430 178.753 177.300 0.039 0.000 1.148 140 P CA 1.410 64.556 63.100 0.078 0.000 0.822 140 P CB 0.143 31.915 31.700 0.119 0.000 0.784 141 E N 0.740 120.968 120.200 0.048 0.000 2.338 141 E HA -0.088 4.260 4.350 -0.002 0.000 0.197 141 E C 1.392 177.996 176.600 0.006 0.000 1.007 141 E CA 1.027 57.449 56.400 0.037 0.000 0.849 141 E CB -1.299 28.423 29.700 0.036 0.000 0.774 141 E HN 0.214 nan 8.360 nan 0.000 0.506 142 S N 0.735 116.425 115.700 -0.015 0.000 2.561 142 S HA 0.101 4.569 4.470 -0.002 0.000 0.225 142 S C 0.951 175.496 174.600 -0.091 0.000 0.977 142 S CA 0.085 58.258 58.200 -0.043 0.000 0.926 142 S CB 0.019 63.205 63.200 -0.023 0.000 0.769 142 S HN 0.201 nan 8.310 nan 0.000 0.533 143 I N 2.868 123.381 120.570 -0.096 0.000 2.315 143 I HA 0.253 4.422 4.170 -0.002 0.000 0.291 143 I C 0.286 176.339 176.117 -0.105 0.000 1.006 143 I CA -0.484 60.759 61.300 -0.094 0.000 1.265 143 I CB 0.561 38.548 38.000 -0.022 0.000 1.387 143 I HN 0.127 nan 8.210 nan 0.000 0.475 144 E N 8.392 128.445 120.200 -0.246 0.000 2.324 144 E HA 0.416 4.764 4.350 -0.002 0.000 0.271 144 E C -0.404 175.949 176.600 -0.413 0.000 1.028 144 E CA 0.024 56.151 56.400 -0.454 0.000 0.890 144 E CB 0.877 29.980 29.700 -0.996 0.000 1.004 144 E HN 0.502 nan 8.360 nan 0.000 0.431 145 M N 0.611 120.146 119.600 -0.109 0.000 2.490 145 M HA 0.257 4.736 4.480 -0.002 0.000 0.286 145 M C -1.316 175.065 176.300 0.136 0.000 1.185 145 M CA -0.910 54.425 55.300 0.058 0.000 0.912 145 M CB 1.936 34.426 32.600 -0.183 0.000 1.744 145 M HN 0.232 nan 8.290 nan 0.000 0.494 146 D N -0.438 119.996 120.400 0.057 0.000 2.563 146 D HA 0.253 4.892 4.640 -0.002 0.000 0.237 146 D C -0.799 175.466 176.300 -0.058 0.000 1.282 146 D CA -0.025 54.020 54.000 0.075 0.000 0.816 146 D CB 0.729 41.572 40.800 0.072 0.000 1.066 146 D HN 0.610 nan 8.370 nan 0.000 0.501 147 T N 0.219 114.527 114.554 -0.411 0.000 2.991 147 T HA 0.561 4.910 4.350 -0.002 0.000 0.303 147 T C -1.159 173.143 174.700 -0.663 0.000 1.015 147 T CA -0.452 61.469 62.100 -0.298 0.000 1.007 147 T CB 1.137 69.905 68.868 -0.168 0.000 1.034 147 T HN -0.063 nan 8.240 nan 0.000 0.446 148 F N 0.889 120.882 119.950 0.071 0.000 2.620 148 F HA 0.632 5.158 4.527 -0.003 0.000 0.320 148 F C -0.330 175.518 175.800 0.079 0.000 1.069 148 F CA -1.344 56.702 58.000 0.076 0.000 0.953 148 F CB 1.355 40.392 39.000 0.062 0.000 1.322 148 F HN 0.236 nan 8.300 nan 0.000 0.479 149 L N 2.273 123.655 121.223 0.266 0.000 2.334 149 L HA 0.412 4.751 4.340 -0.002 0.000 0.277 149 L C -0.348 176.642 176.870 0.199 0.000 1.075 149 L CA -0.751 54.197 54.840 0.179 0.000 0.804 149 L CB 0.951 43.074 42.059 0.106 0.000 1.174 149 L HN 0.437 nan 8.230 nan 0.000 0.438 150 K N 5.015 125.520 120.400 0.174 0.000 2.602 150 K HA 0.270 4.589 4.320 -0.002 0.000 0.201 150 K C -0.760 175.943 176.600 0.171 0.000 1.070 150 K CA -0.223 56.145 56.287 0.135 0.000 1.026 150 K CB 0.241 32.809 32.500 0.113 0.000 1.534 150 K HN 0.337 nan 8.250 nan 0.000 0.560 151 F N 0.755 120.681 119.950 -0.040 0.000 2.450 151 F HA 0.604 5.128 4.527 -0.004 0.000 0.332 151 F C -2.168 173.629 175.800 -0.005 0.000 1.093 151 F CA -2.815 55.148 58.000 -0.062 0.000 1.003 151 F CB 1.166 40.037 39.000 -0.215 0.000 1.151 151 F HN 0.007 nan 8.300 nan 0.000 0.474 152 P HA 0.131 nan 4.420 nan 0.000 0.219 152 P C 0.501 177.805 177.300 0.005 0.000 1.832 152 P CA -0.148 62.959 63.100 0.012 0.000 1.014 152 P CB 0.611 32.403 31.700 0.153 0.000 1.939 153 L N 1.716 122.577 121.223 -0.603 0.000 2.263 153 L HA -0.196 4.142 4.340 -0.002 0.000 0.216 153 L C 2.499 179.410 176.870 0.069 0.000 1.111 153 L CA 1.727 56.231 54.840 -0.561 0.000 0.773 153 L CB -0.969 40.183 42.059 -1.512 0.000 0.906 153 L HN 0.317 nan 8.230 nan 0.000 0.439 154 E N -1.558 118.656 120.200 0.024 0.000 2.338 154 E HA -0.104 4.244 4.350 -0.002 0.000 0.197 154 E C 1.228 177.902 176.600 0.124 0.000 1.007 154 E CA 1.129 57.581 56.400 0.086 0.000 0.849 154 E CB -0.343 29.375 29.700 0.030 0.000 0.774 154 E HN 0.464 nan 8.360 nan 0.000 0.506 155 S N -0.215 115.581 115.700 0.159 0.000 2.582 155 S HA 0.214 4.683 4.470 -0.002 0.000 0.234 155 S C -0.683 173.882 174.600 -0.058 0.000 0.961 155 S CA -0.558 57.663 58.200 0.035 0.000 0.953 155 S CB -0.232 62.943 63.200 -0.041 0.000 0.800 155 S HN 0.233 nan 8.310 nan 0.000 0.471 156 W N 0.750 122.180 121.300 0.217 0.000 2.950 156 W HA 0.523 5.185 4.660 0.004 0.000 0.340 156 W C -0.615 176.160 176.519 0.426 0.000 1.139 156 W CA -0.634 56.924 57.345 0.354 0.000 1.188 156 W CB 1.318 31.078 29.460 0.501 0.000 1.426 156 W HN -0.261 nan 8.180 nan 0.000 0.531 157 T N 1.689 116.598 114.554 0.591 0.000 2.824 157 T HA 0.297 4.646 4.350 -0.002 0.000 0.282 157 T C -0.698 174.027 174.700 0.042 0.000 0.993 157 T CA -1.010 61.252 62.100 0.270 0.000 0.967 157 T CB 1.598 70.538 68.868 0.120 0.000 0.960 157 T HN 0.252 nan 8.240 nan 0.000 0.441 158 K N 2.985 123.083 120.400 -0.504 0.000 2.339 158 K HA 0.181 4.499 4.320 -0.002 0.000 0.286 158 K C -0.107 176.230 176.600 -0.438 0.000 1.050 158 K CA -0.531 55.097 56.287 -1.099 0.000 0.956 158 K CB 0.508 32.142 32.500 -1.443 0.000 0.990 158 K HN 0.428 nan 8.250 nan 0.000 0.475 159 Q N 3.250 122.876 119.800 -0.290 0.000 2.256 159 Q HA 0.349 4.688 4.340 -0.002 0.000 0.232 159 Q C -2.116 173.819 176.000 -0.108 0.000 0.965 159 Q CA -2.037 53.696 55.803 -0.116 0.000 0.908 159 Q CB 0.514 29.242 28.738 -0.016 0.000 1.209 159 Q HN 0.598 nan 8.270 nan 0.000 0.489 160 P HA 0.079 nan 4.420 nan 0.000 0.272 160 P C 0.332 177.625 177.300 -0.011 0.000 1.230 160 P CA -0.136 62.944 63.100 -0.033 0.000 0.788 160 P CB 0.782 32.474 31.700 -0.013 0.000 0.949 161 K N 0.984 121.383 120.400 -0.002 0.000 2.152 161 K HA -0.147 4.171 4.320 -0.002 0.000 0.206 161 K C 1.858 178.484 176.600 0.044 0.000 1.048 161 K CA 1.848 58.150 56.287 0.026 0.000 0.933 161 K CB -0.313 32.204 32.500 0.028 0.000 0.721 161 K HN 0.553 nan 8.250 nan 0.000 0.447 162 S N 0.443 116.164 115.700 0.035 0.000 2.419 162 S HA -0.113 4.356 4.470 -0.002 0.000 0.233 162 S C 1.528 176.165 174.600 0.061 0.000 1.016 162 S CA 0.858 59.085 58.200 0.045 0.000 0.974 162 S CB -0.110 63.111 63.200 0.034 0.000 0.786 162 S HN 0.291 nan 8.310 nan 0.000 0.492 163 E N 1.000 121.236 120.200 0.060 0.000 2.112 163 E HA 0.067 4.415 4.350 -0.002 0.000 0.190 163 E C 2.020 178.688 176.600 0.112 0.000 0.979 163 E CA 0.558 57.012 56.400 0.089 0.000 0.814 163 E CB -0.487 29.265 29.700 0.086 0.000 0.762 163 E HN 0.498 nan 8.360 nan 0.000 0.460 164 L N 1.593 122.869 121.223 0.089 0.000 2.017 164 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 164 L C 2.487 179.453 176.870 0.160 0.000 1.073 164 L CA 1.834 56.741 54.840 0.111 0.000 0.745 164 L CB -0.551 41.572 42.059 0.106 0.000 0.894 164 L HN -0.008 nan 8.230 nan 0.000 0.432 165 Q N -0.019 119.856 119.800 0.124 0.000 2.096 165 Q HA -0.241 4.098 4.340 -0.002 0.000 0.204 165 Q C 2.190 178.255 176.000 0.109 0.000 0.982 165 Q CA 2.012 57.881 55.803 0.110 0.000 0.850 165 Q CB -0.147 28.639 28.738 0.080 0.000 0.901 165 Q HN 0.510 nan 8.270 nan 0.000 0.422 166 K N -0.965 119.503 120.400 0.113 0.000 2.057 166 K HA -0.151 4.167 4.320 -0.002 0.000 0.207 166 K C 1.980 178.651 176.600 0.118 0.000 1.049 166 K CA 1.338 57.684 56.287 0.098 0.000 0.931 166 K CB -0.381 32.177 32.500 0.098 0.000 0.714 166 K HN 0.224 nan 8.250 nan 0.000 0.440 167 F N 1.529 121.479 119.950 0.000 0.000 2.134 167 F HA -0.208 4.317 4.527 -0.003 0.000 0.299 167 F C 1.974 177.761 175.800 -0.022 0.000 1.097 167 F CA 1.403 59.385 58.000 -0.031 0.000 1.264 167 F CB -0.041 38.911 39.000 -0.079 0.000 1.001 167 F HN -0.153 nan 8.300 nan 0.000 0.479 168 V N -1.806 118.240 119.914 0.219 0.000 3.406 168 V HA 0.425 4.544 4.120 -0.002 0.000 0.263 168 V C 1.486 177.585 176.094 0.007 0.000 1.172 168 V CA 0.668 63.026 62.300 0.096 0.000 1.140 168 V CB -0.625 31.264 31.823 0.109 0.000 0.784 168 V HN 0.705 nan 8.190 nan 0.000 0.467 169 G N 2.296 111.105 108.800 0.015 0.000 2.559 169 G HA2 -0.410 3.549 3.960 -0.002 0.000 0.282 169 G HA3 -0.410 3.549 3.960 -0.002 0.000 0.282 169 G C 0.661 175.567 174.900 0.011 0.000 1.177 169 G CA 0.698 45.795 45.100 -0.005 0.000 0.960 169 G HN 0.781 nan 8.290 nan 0.000 0.540 170 D N 1.055 121.455 120.400 -0.001 0.000 2.333 170 D HA 0.101 4.740 4.640 -0.002 0.000 0.208 170 D C 1.170 177.478 176.300 0.014 0.000 0.984 170 D CA 1.301 55.304 54.000 0.006 0.000 0.873 170 D CB -0.877 39.922 40.800 -0.003 0.000 0.935 170 D HN 0.543 nan 8.370 nan 0.000 0.521 171 T N 1.350 115.909 114.554 0.008 0.000 2.891 171 T HA 0.105 4.454 4.350 -0.002 0.000 0.296 171 T C 0.400 175.135 174.700 0.058 0.000 1.025 171 T CA -0.229 61.883 62.100 0.019 0.000 1.149 171 T CB 1.493 70.354 68.868 -0.012 0.000 1.007 171 T HN -0.091 nan 8.240 nan 0.000 0.528 172 V N 5.462 125.417 119.914 0.068 0.000 2.488 172 V HA 0.205 4.324 4.120 -0.002 0.000 0.277 172 V C 0.429 176.601 176.094 0.130 0.000 1.046 172 V CA -0.287 62.063 62.300 0.083 0.000 0.986 172 V CB 0.496 32.360 31.823 0.068 0.000 0.989 172 V HN 0.670 nan 8.190 nan 0.000 0.475 173 L N 5.618 126.921 121.223 0.133 0.000 2.335 173 L HA 0.470 4.808 4.340 -0.002 0.000 0.268 173 L C 0.416 177.365 176.870 0.131 0.000 1.037 173 L CA -0.133 54.819 54.840 0.187 0.000 0.895 173 L CB 0.750 42.917 42.059 0.179 0.000 1.266 173 L HN 0.629 nan 8.230 nan 0.000 0.439 174 E N 1.864 122.138 120.200 0.124 0.000 2.343 174 E HA 0.168 4.516 4.350 -0.002 0.000 0.269 174 E C -0.896 175.675 176.600 -0.049 0.000 1.047 174 E CA -0.536 55.877 56.400 0.022 0.000 0.874 174 E CB 1.568 31.265 29.700 -0.005 0.000 1.033 174 E HN 0.392 nan 8.360 nan 0.000 0.409 175 D N 1.724 122.081 120.400 -0.072 0.000 2.253 175 D HA 0.078 4.717 4.640 -0.002 0.000 0.249 175 D C -0.500 175.698 176.300 -0.169 0.000 1.049 175 D CA -0.160 53.773 54.000 -0.112 0.000 0.929 175 D CB 0.772 41.530 40.800 -0.069 0.000 1.176 175 D HN 0.336 nan 8.370 nan 0.000 0.437 176 D N 0.733 121.010 120.400 -0.205 0.000 2.735 176 D HA -0.194 4.444 4.640 -0.002 0.000 0.235 176 D C 0.011 176.139 176.300 -0.286 0.000 1.175 176 D CA 0.556 54.428 54.000 -0.213 0.000 0.683 176 D CB -1.121 39.601 40.800 -0.131 0.000 1.008 176 D HN 0.378 nan 8.370 nan 0.000 0.416 177 I N 0.281 120.555 120.570 -0.493 0.000 2.648 177 I HA -0.042 4.127 4.170 -0.002 0.000 0.284 177 I C 1.228 177.035 176.117 -0.517 0.000 1.153 177 I CA 0.632 61.574 61.300 -0.598 0.000 1.426 177 I CB 0.531 37.909 38.000 -1.036 0.000 1.381 177 I HN -0.203 nan 8.210 nan 0.000 0.571 178 K N 6.073 126.307 120.400 -0.277 0.000 2.244 178 K HA 0.534 4.853 4.320 -0.002 0.000 0.260 178 K C -0.967 175.625 176.600 -0.014 0.000 0.951 178 K CA -0.638 55.579 56.287 -0.117 0.000 0.826 178 K CB 1.522 33.978 32.500 -0.072 0.000 1.108 178 K HN 0.491 nan 8.250 nan 0.000 0.433 179 E N 1.719 121.991 120.200 0.120 0.000 2.343 179 E HA 0.256 4.604 4.350 -0.002 0.000 0.260 179 E C -0.076 176.661 176.600 0.228 0.000 0.908 179 E CA -0.497 56.015 56.400 0.186 0.000 0.814 179 E CB 1.706 31.568 29.700 0.269 0.000 1.302 179 E HN 0.834 nan 8.360 nan 0.000 0.408 180 G N 3.833 112.715 108.800 0.137 0.000 2.556 180 G HA2 -0.349 3.609 3.960 -0.002 0.000 0.283 180 G HA3 -0.349 3.609 3.960 -0.002 0.000 0.283 180 G C 0.414 175.323 174.900 0.014 0.000 1.177 180 G CA 0.408 45.571 45.100 0.106 0.000 0.978 180 G HN 0.601 nan 8.290 nan 0.000 0.554 181 D N 0.658 121.003 120.400 -0.092 0.000 2.349 181 D HA 0.235 4.874 4.640 -0.002 0.000 0.215 181 D C 0.887 176.952 176.300 -0.393 0.000 1.016 181 D CA 0.348 54.143 54.000 -0.342 0.000 0.870 181 D CB -0.040 40.449 40.800 -0.517 0.000 0.917 181 D HN 0.199 nan 8.370 nan 0.000 0.524 182 F N 0.577 120.565 119.950 0.063 0.000 2.384 182 F HA 0.314 4.840 4.527 -0.003 0.000 0.338 182 F C 1.044 176.868 175.800 0.040 0.000 1.103 182 F CA -0.221 57.829 58.000 0.082 0.000 1.157 182 F CB 1.138 40.203 39.000 0.107 0.000 1.167 182 F HN -0.445 nan 8.300 nan 0.000 0.529 183 T N 2.660 117.334 114.554 0.199 0.000 2.848 183 T HA 0.570 4.919 4.350 -0.002 0.000 0.285 183 T C -1.368 173.382 174.700 0.082 0.000 0.995 183 T CA -0.664 61.455 62.100 0.032 0.000 0.970 183 T CB 1.046 69.888 68.868 -0.043 0.000 0.976 183 T HN 0.489 nan 8.240 nan 0.000 0.441 184 Y N 0.562 120.765 120.300 -0.161 0.000 2.625 184 Y HA 0.812 5.360 4.550 -0.003 0.000 0.338 184 Y C -1.149 174.531 175.900 -0.367 0.000 1.123 184 Y CA -1.374 56.567 58.100 -0.265 0.000 1.046 184 Y CB 1.358 39.619 38.460 -0.331 0.000 1.299 184 Y HN 0.546 nan 8.280 nan 0.000 0.464 185 N N -0.140 118.430 118.700 -0.215 0.000 2.331 185 N HA 0.450 5.188 4.740 -0.002 0.000 0.280 185 N C -2.189 173.130 175.510 -0.318 0.000 1.155 185 N CA -0.828 52.020 53.050 -0.337 0.000 0.822 185 N CB 1.784 40.180 38.487 -0.151 0.000 1.619 185 N HN 0.524 nan 8.380 nan 0.000 0.476 186 Y N 0.216 120.461 120.300 -0.092 0.000 2.310 186 Y HA 0.563 5.111 4.550 -0.003 0.000 0.326 186 Y C 0.835 176.724 175.900 -0.017 0.000 1.151 186 Y CA -0.636 57.380 58.100 -0.140 0.000 1.195 186 Y CB 1.407 39.650 38.460 -0.361 0.000 1.210 186 Y HN 0.444 nan 8.280 nan 0.000 0.483 187 T N 0.723 115.401 114.554 0.206 0.000 2.896 187 T HA 0.712 5.061 4.350 -0.002 0.000 0.297 187 T C -1.736 173.071 174.700 0.179 0.000 1.108 187 T CA -0.867 61.324 62.100 0.152 0.000 1.004 187 T CB 1.798 70.795 68.868 0.215 0.000 1.159 187 T HN 0.463 nan 8.240 nan 0.000 0.499 188 L N 1.528 122.781 121.223 0.050 0.000 2.385 188 L HA 0.858 5.197 4.340 -0.002 0.000 0.273 188 L C -2.078 174.793 176.870 0.002 0.000 0.990 188 L CA -0.508 54.376 54.840 0.075 0.000 0.821 188 L CB 1.505 43.558 42.059 -0.010 0.000 1.279 188 L HN 0.860 nan 8.230 nan 0.000 0.412 189 W N 2.919 124.267 121.300 0.080 0.000 2.736 189 W HA 0.792 5.449 4.660 -0.004 0.000 0.335 189 W C -0.284 176.448 176.519 0.355 0.000 1.059 189 W CA -0.392 57.069 57.345 0.193 0.000 1.226 189 W CB 2.256 31.771 29.460 0.092 0.000 1.416 189 W HN 0.661 nan 8.180 nan 0.000 0.505 190 T N -1.153 113.771 114.554 0.615 0.000 2.906 190 T HA 0.651 5.000 4.350 -0.002 0.000 0.295 190 T C -0.292 174.597 174.700 0.315 0.000 1.075 190 T CA -1.291 61.074 62.100 0.442 0.000 1.005 190 T CB 1.512 70.471 68.868 0.152 0.000 1.136 190 T HN 0.389 nan 8.240 nan 0.000 0.498 191 R N 1.115 121.506 120.500 -0.181 0.000 2.643 191 R HA 0.356 4.695 4.340 -0.002 0.000 0.270 191 R C 0.505 176.673 176.300 -0.221 0.000 1.061 191 R CA -0.407 55.362 56.100 -0.552 0.000 1.107 191 R CB 0.596 30.500 30.300 -0.659 0.000 0.999 191 R HN 0.561 nan 8.270 nan 0.000 0.460 192 K N 0.000 120.271 120.400 -0.214 0.000 2.780 192 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 192 K CA 0.000 56.234 56.287 -0.088 0.000 0.838 192 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543