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 1tfj_1_A DATA FIRST_RESID 6 DATA SEQUENCE EHLLRPLPAD KQIETGPFLE AVSHLPPFFD CLGSPVFTPI KADISGNITK DATA SEQUENCE IKAVYDTNPT KFRTLQNILE VEKEMYGAEW PKVGATLALM WLKRGLRFIQ DATA SEQUENCE VFLQSICDGE RDENHPNLIR VNATKAYEMA LKKYHGWIVQ KIFQAALYAA DATA SEQUENCE PYKSDFLKAL SKGQNVTEEE CLEKVRLFLV NYTATIDVIY EMYTRMNAEL DATA SEQUENCE NYKV 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.407 176.600 -0.322 0.000 1.382 6 E CA 0.000 56.230 56.400 -0.283 0.000 0.976 6 E CB 0.000 29.647 29.700 -0.088 0.000 0.812 7 H N 1.096 120.112 119.070 -0.091 0.000 3.433 7 H HA -0.072 4.485 4.556 0.002 0.000 0.197 7 H C -0.081 175.334 175.328 0.145 0.000 1.059 7 H CA 0.388 56.390 56.048 -0.076 0.000 1.185 7 H CB -1.802 27.846 29.762 -0.190 0.000 1.106 7 H HN 0.107 nan 8.280 nan 0.000 0.329 8 L N 1.896 123.268 121.223 0.249 0.000 2.525 8 L HA 0.019 4.360 4.340 0.002 0.000 0.278 8 L C 0.839 177.837 176.870 0.212 0.000 1.218 8 L CA 0.016 55.012 54.840 0.260 0.000 0.878 8 L CB 0.176 42.325 42.059 0.149 0.000 1.127 8 L HN 0.025 nan 8.230 nan 0.000 0.492 9 L N 3.814 125.145 121.223 0.180 0.000 2.464 9 L HA 0.180 4.522 4.340 0.002 0.000 0.264 9 L C 0.880 177.826 176.870 0.127 0.000 1.199 9 L CA 0.297 55.239 54.840 0.170 0.000 0.818 9 L CB 0.108 42.277 42.059 0.182 0.000 1.102 9 L HN 0.460 nan 8.230 nan 0.000 0.473 10 R N 1.661 122.241 120.500 0.132 0.000 2.734 10 R HA 0.143 4.484 4.340 0.002 0.000 0.266 10 R C -2.103 174.247 176.300 0.083 0.000 1.044 10 R CA -1.453 54.709 56.100 0.103 0.000 1.128 10 R CB -0.261 30.104 30.300 0.108 0.000 1.010 10 R HN 0.395 nan 8.270 nan 0.000 0.461 11 P HA -0.072 nan 4.420 nan 0.000 0.267 11 P C -0.537 176.791 177.300 0.047 0.000 1.200 11 P CA -0.253 62.875 63.100 0.046 0.000 0.772 11 P CB 0.382 32.104 31.700 0.038 0.000 0.855 12 L N 5.583 126.827 121.223 0.035 0.000 2.462 12 L HA 0.236 4.577 4.340 0.002 0.000 0.272 12 L C -1.860 175.025 176.870 0.026 0.000 1.166 12 L CA -1.259 53.599 54.840 0.029 0.000 0.880 12 L CB -0.662 41.407 42.059 0.017 0.000 1.142 12 L HN 0.331 nan 8.230 nan 0.000 0.473 13 P HA 0.158 nan 4.420 nan 0.000 0.274 13 P C 0.114 177.424 177.300 0.016 0.000 1.237 13 P CA -0.227 62.887 63.100 0.023 0.000 0.793 13 P CB 0.790 32.505 31.700 0.025 0.000 0.977 14 A N 2.369 125.198 122.820 0.014 0.000 1.917 14 A HA -0.237 4.084 4.320 0.002 0.000 0.219 14 A C 1.598 179.188 177.584 0.009 0.000 1.182 14 A CA 2.277 54.320 52.037 0.010 0.000 0.633 14 A CB -1.322 17.684 19.000 0.010 0.000 0.819 14 A HN 0.699 nan 8.150 nan 0.000 0.448 15 D N -1.725 118.681 120.400 0.010 0.000 2.363 15 D HA -0.052 4.589 4.640 0.002 0.000 0.220 15 D C 0.604 176.908 176.300 0.007 0.000 0.994 15 D CA 0.705 54.709 54.000 0.008 0.000 0.890 15 D CB -0.461 40.344 40.800 0.008 0.000 0.906 15 D HN 0.502 nan 8.370 nan 0.000 0.530 16 K N -0.971 119.434 120.400 0.008 0.000 3.209 16 K HA -0.146 4.176 4.320 0.002 0.000 0.289 16 K C -0.623 175.978 176.600 0.002 0.000 1.191 16 K CA 0.597 56.887 56.287 0.005 0.000 0.851 16 K CB -1.012 31.491 32.500 0.004 0.000 1.242 16 K HN 0.301 nan 8.250 nan 0.000 0.480 17 Q N 0.628 120.432 119.800 0.006 0.000 2.349 17 Q HA 0.325 4.666 4.340 0.002 0.000 0.254 17 Q C 0.093 176.097 176.000 0.007 0.000 0.980 17 Q CA 0.008 55.814 55.803 0.005 0.000 0.924 17 Q CB 0.700 29.445 28.738 0.012 0.000 1.209 17 Q HN 0.278 nan 8.270 nan 0.000 0.445 18 I N 2.267 122.828 120.570 -0.016 0.000 2.325 18 I HA 0.081 4.252 4.170 0.002 0.000 0.291 18 I C 0.693 176.810 176.117 -0.001 0.000 1.019 18 I CA -0.251 61.036 61.300 -0.022 0.000 1.302 18 I CB 0.752 38.685 38.000 -0.112 0.000 1.401 18 I HN 0.301 nan 8.210 nan 0.000 0.485 19 E N 4.476 124.704 120.200 0.046 0.000 2.376 19 E HA 0.032 4.384 4.350 0.002 0.000 0.266 19 E C 0.694 177.327 176.600 0.054 0.000 1.009 19 E CA -0.070 56.369 56.400 0.065 0.000 0.902 19 E CB 0.949 30.700 29.700 0.085 0.000 0.972 19 E HN 0.608 nan 8.360 nan 0.000 0.439 20 T N 2.663 117.219 114.554 0.004 0.000 2.674 20 T HA -0.159 4.193 4.350 0.002 0.000 0.265 20 T C 1.754 176.304 174.700 -0.250 0.000 1.039 20 T CA 1.323 63.353 62.100 -0.117 0.000 1.150 20 T CB -0.293 68.444 68.868 -0.218 0.000 0.864 20 T HN 0.735 nan 8.240 nan 0.000 0.427 21 G N 2.441 110.991 108.800 -0.418 0.000 2.480 21 G HA2 -0.158 3.803 3.960 0.002 0.000 0.216 21 G HA3 -0.158 3.803 3.960 0.002 0.000 0.216 21 G C -0.691 174.184 174.900 -0.041 0.000 1.200 21 G CA 0.714 45.624 45.100 -0.316 0.000 0.782 21 G HN 0.409 nan 8.290 nan 0.000 0.554 22 P HA -0.075 nan 4.420 nan 0.000 0.218 22 P C 1.531 178.913 177.300 0.137 0.000 1.149 22 P CA 0.550 63.712 63.100 0.103 0.000 0.817 22 P CB -0.093 31.679 31.700 0.120 0.000 0.785 23 F N 0.467 120.422 119.950 0.009 0.000 2.075 23 F HA -0.170 4.358 4.527 0.002 0.000 0.297 23 F C 1.960 177.784 175.800 0.040 0.000 1.113 23 F CA 1.549 59.572 58.000 0.039 0.000 1.218 23 F CB -1.050 37.961 39.000 0.019 0.000 0.984 23 F HN -0.272 nan 8.300 nan 0.000 0.472 24 L N 0.557 121.756 121.223 -0.041 0.000 2.079 24 L HA -0.226 4.115 4.340 0.002 0.000 0.210 24 L C 2.653 179.436 176.870 -0.145 0.000 1.081 24 L CA 1.949 56.698 54.840 -0.152 0.000 0.752 24 L CB -1.071 40.952 42.059 -0.060 0.000 0.896 24 L HN 0.396 nan 8.230 nan 0.000 0.433 25 E N 0.801 120.963 120.200 -0.064 0.000 2.072 25 E HA -0.218 4.133 4.350 0.002 0.000 0.191 25 E C 2.158 178.754 176.600 -0.007 0.000 0.985 25 E CA 1.253 57.632 56.400 -0.035 0.000 0.801 25 E CB -0.164 29.564 29.700 0.048 0.000 0.750 25 E HN 0.402 nan 8.360 nan 0.000 0.452 26 A N 2.070 124.916 122.820 0.042 0.000 1.854 26 A HA -0.075 4.247 4.320 0.002 0.000 0.214 26 A C 2.589 180.231 177.584 0.097 0.000 1.192 26 A CA 1.737 53.872 52.037 0.162 0.000 0.611 26 A CB -0.958 18.131 19.000 0.149 0.000 0.832 26 A HN 0.353 nan 8.150 nan 0.000 0.442 27 V N -2.572 117.264 119.914 -0.130 0.000 2.759 27 V HA -0.109 4.012 4.120 0.002 0.000 0.256 27 V C 1.944 177.998 176.094 -0.066 0.000 1.080 27 V CA 2.325 64.564 62.300 -0.102 0.000 1.101 27 V CB -0.985 30.654 31.823 -0.306 0.000 0.698 27 V HN 0.318 nan 8.190 nan 0.000 0.477 28 S N 0.247 115.849 115.700 -0.163 0.000 2.469 28 S HA -0.123 4.348 4.470 0.002 0.000 0.238 28 S C 1.513 175.942 174.600 -0.285 0.000 0.998 28 S CA 1.663 59.731 58.200 -0.220 0.000 0.957 28 S CB -0.618 62.411 63.200 -0.283 0.000 0.764 28 S HN 0.892 nan 8.310 nan 0.000 0.514 29 H N 0.186 119.198 119.070 -0.096 0.000 2.547 29 H HA 0.262 4.820 4.556 0.002 0.000 0.266 29 H C 1.600 176.996 175.328 0.114 0.000 0.988 29 H CA 0.377 56.352 56.048 -0.122 0.000 1.147 29 H CB 0.025 29.551 29.762 -0.394 0.000 1.365 29 H HN 0.279 nan 8.280 nan 0.000 0.589 30 L N 0.057 121.426 121.223 0.244 0.000 2.168 30 L HA 0.051 4.392 4.340 0.002 0.000 0.203 30 L C -0.583 176.568 176.870 0.468 0.000 1.078 30 L CA 0.284 55.355 54.840 0.385 0.000 0.780 30 L CB -0.948 41.282 42.059 0.284 0.000 0.939 30 L HN 0.158 nan 8.230 nan 0.000 0.451 31 P HA -0.147 nan 4.420 nan 0.000 0.216 31 P C -1.430 176.062 177.300 0.320 0.000 1.154 31 P CA 1.591 64.857 63.100 0.277 0.000 0.865 31 P CB -1.077 30.656 31.700 0.054 0.000 0.789 32 P HA -0.148 nan 4.420 nan 0.000 0.221 32 P C 1.076 178.373 177.300 -0.005 0.000 1.145 32 P CA 1.164 64.274 63.100 0.017 0.000 0.795 32 P CB -0.632 30.989 31.700 -0.132 0.000 0.775 33 F N -2.312 117.697 119.950 0.098 0.000 2.293 33 F HA -0.055 4.474 4.527 0.003 0.000 0.300 33 F C 1.921 177.684 175.800 -0.062 0.000 1.086 33 F CA 1.065 59.051 58.000 -0.025 0.000 1.375 33 F CB -1.102 37.834 39.000 -0.106 0.000 1.045 33 F HN -0.139 nan 8.300 nan 0.000 0.516 34 F N 0.266 120.306 119.950 0.150 0.000 2.293 34 F HA -0.177 4.351 4.527 0.002 0.000 0.300 34 F C 2.027 177.849 175.800 0.036 0.000 1.086 34 F CA 0.928 58.962 58.000 0.058 0.000 1.375 34 F CB -0.467 38.570 39.000 0.062 0.000 1.045 34 F HN -0.064 nan 8.300 nan 0.000 0.516 35 D N -0.580 119.934 120.400 0.189 0.000 2.183 35 D HA -0.113 4.529 4.640 0.002 0.000 0.203 35 D C 2.178 178.520 176.300 0.070 0.000 0.969 35 D CA 0.983 55.050 54.000 0.113 0.000 0.842 35 D CB -0.616 40.219 40.800 0.059 0.000 0.957 35 D HN 0.277 nan 8.370 nan 0.000 0.484 36 C N 0.821 120.143 119.300 0.038 0.000 2.422 36 C HA 0.018 4.479 4.460 0.002 0.000 0.286 36 C C 1.351 176.364 174.990 0.038 0.000 1.412 36 C CA -0.324 58.705 59.018 0.017 0.000 1.786 36 C CB -1.324 26.409 27.740 -0.011 0.000 1.835 36 C HN 0.190 nan 8.230 nan 0.000 0.533 37 L N 0.457 121.701 121.223 0.035 0.000 2.418 37 L HA 0.447 4.788 4.340 0.002 0.000 0.265 37 L C 1.129 178.098 176.870 0.166 0.000 1.143 37 L CA 0.069 54.921 54.840 0.021 0.000 0.809 37 L CB 0.147 42.000 42.059 -0.343 0.000 1.124 37 L HN 0.160 nan 8.230 nan 0.000 0.456 38 G N 0.373 109.309 108.800 0.226 0.000 3.943 38 G HA2 0.344 4.305 3.960 0.002 0.000 0.275 38 G HA3 0.344 4.305 3.960 0.002 0.000 0.275 38 G C -0.074 174.956 174.900 0.216 0.000 1.234 38 G CA 0.103 45.318 45.100 0.192 0.000 1.522 38 G HN 0.426 nan 8.290 nan 0.000 0.636 39 S N -0.488 115.377 115.700 0.275 0.000 2.579 39 S HA 0.454 4.925 4.470 0.002 0.000 0.290 39 S C -2.344 172.287 174.600 0.052 0.000 1.123 39 S CA -0.610 57.651 58.200 0.101 0.000 0.894 39 S CB 1.821 64.970 63.200 -0.086 0.000 1.095 39 S HN -0.028 nan 8.310 nan 0.000 0.450 40 P HA -0.013 nan 4.420 nan 0.000 0.225 40 P C 1.298 178.490 177.300 -0.180 0.000 1.148 40 P CA 0.370 63.428 63.100 -0.071 0.000 0.779 40 P CB 0.164 31.818 31.700 -0.077 0.000 0.780 41 V N -1.553 118.154 119.914 -0.346 0.000 2.913 41 V HA -0.175 3.946 4.120 0.002 0.000 0.260 41 V C 1.323 177.029 176.094 -0.647 0.000 1.098 41 V CA 1.558 63.542 62.300 -0.526 0.000 1.121 41 V CB -1.073 30.367 31.823 -0.637 0.000 0.714 41 V HN -0.028 nan 8.190 nan 0.000 0.487 42 F N -0.358 119.535 119.950 -0.096 0.000 2.698 42 F HA 0.095 4.623 4.527 0.002 0.000 0.295 42 F C 2.317 178.043 175.800 -0.123 0.000 1.124 42 F CA 0.888 58.842 58.000 -0.077 0.000 1.426 42 F CB -1.196 37.858 39.000 0.090 0.000 1.120 42 F HN 0.036 nan 8.300 nan 0.000 0.583 43 T N 1.299 115.848 114.554 -0.009 0.000 2.737 43 T HA -0.161 4.190 4.350 0.002 0.000 0.269 43 T C -0.447 174.162 174.700 -0.152 0.000 1.040 43 T CA 1.615 63.676 62.100 -0.065 0.000 1.142 43 T CB -1.178 67.652 68.868 -0.064 0.000 0.861 43 T HN 0.142 nan 8.240 nan 0.000 0.456 44 P HA -0.020 nan 4.420 nan 0.000 0.215 44 P C 1.654 178.774 177.300 -0.300 0.000 1.157 44 P CA 0.742 63.682 63.100 -0.266 0.000 0.868 44 P CB -0.126 31.363 31.700 -0.353 0.000 0.788 45 I N -0.952 119.382 120.570 -0.393 0.000 2.394 45 I HA -0.206 3.966 4.170 0.002 0.000 0.251 45 I C 2.216 178.051 176.117 -0.469 0.000 1.136 45 I CA 1.444 62.529 61.300 -0.359 0.000 1.425 45 I CB -0.070 37.732 38.000 -0.330 0.000 1.079 45 I HN -0.173 nan 8.210 nan 0.000 0.425 46 K N 0.984 121.047 120.400 -0.561 0.000 2.031 46 K HA -0.118 4.203 4.320 0.002 0.000 0.205 46 K C 2.126 178.522 176.600 -0.340 0.000 1.049 46 K CA 1.274 57.142 56.287 -0.699 0.000 0.939 46 K CB -0.217 32.032 32.500 -0.418 0.000 0.717 46 K HN 0.359 nan 8.250 nan 0.000 0.438 47 A N 1.391 124.077 122.820 -0.223 0.000 1.940 47 A HA -0.220 4.101 4.320 0.002 0.000 0.219 47 A C 1.783 179.294 177.584 -0.122 0.000 1.176 47 A CA 2.175 54.126 52.037 -0.143 0.000 0.631 47 A CB -0.685 18.241 19.000 -0.123 0.000 0.814 47 A HN 0.525 nan 8.150 nan 0.000 0.446 48 D N -0.263 120.060 120.400 -0.128 0.000 2.084 48 D HA -0.078 4.563 4.640 0.002 0.000 0.196 48 D C 1.788 178.064 176.300 -0.040 0.000 0.985 48 D CA 1.277 55.232 54.000 -0.075 0.000 0.826 48 D CB -0.209 40.576 40.800 -0.026 0.000 0.978 48 D HN 0.449 nan 8.370 nan 0.000 0.456 49 I N 0.512 121.049 120.570 -0.055 0.000 2.163 49 I HA -0.301 3.870 4.170 0.002 0.000 0.243 49 I C 2.470 178.576 176.117 -0.018 0.000 1.085 49 I CA 1.486 62.780 61.300 -0.010 0.000 1.347 49 I CB -0.386 37.592 38.000 -0.035 0.000 1.044 49 I HN 0.085 nan 8.210 nan 0.000 0.408 50 S N 0.756 116.417 115.700 -0.065 0.000 2.382 50 S HA -0.101 4.370 4.470 0.002 0.000 0.228 50 S C 2.193 176.773 174.600 -0.032 0.000 1.027 50 S CA 0.995 59.166 58.200 -0.048 0.000 0.991 50 S CB -1.344 61.818 63.200 -0.065 0.000 0.823 50 S HN 0.491 nan 8.310 nan 0.000 0.469 51 G N 2.386 111.162 108.800 -0.040 0.000 2.422 51 G HA2 -0.198 3.764 3.960 0.002 0.000 0.218 51 G HA3 -0.198 3.764 3.960 0.002 0.000 0.218 51 G C 1.548 176.443 174.900 -0.008 0.000 1.146 51 G CA 0.841 45.922 45.100 -0.032 0.000 0.769 51 G HN 0.530 nan 8.290 nan 0.000 0.547 52 N N 0.585 119.291 118.700 0.011 0.000 2.171 52 N HA -0.005 4.737 4.740 0.002 0.000 0.184 52 N C 2.288 177.831 175.510 0.056 0.000 1.021 52 N CA 0.607 53.684 53.050 0.046 0.000 0.854 52 N CB -0.169 38.371 38.487 0.088 0.000 0.994 52 N HN 0.325 nan 8.380 nan 0.000 0.426 53 I N 1.138 121.735 120.570 0.044 0.000 2.151 53 I HA -0.295 3.876 4.170 0.002 0.000 0.243 53 I C 2.064 178.198 176.117 0.028 0.000 1.080 53 I CA 1.212 62.533 61.300 0.035 0.000 1.339 53 I CB -0.617 37.381 38.000 -0.003 0.000 1.039 53 I HN 0.111 nan 8.210 nan 0.000 0.409 54 T N 0.612 115.173 114.554 0.013 0.000 2.684 54 T HA -0.224 4.127 4.350 0.002 0.000 0.267 54 T C 1.883 176.598 174.700 0.025 0.000 1.036 54 T CA 1.522 63.630 62.100 0.013 0.000 1.148 54 T CB -0.205 68.662 68.868 -0.001 0.000 0.863 54 T HN 0.318 nan 8.240 nan 0.000 0.436 55 K N 0.472 120.886 120.400 0.024 0.000 2.032 55 K HA -0.008 4.313 4.320 0.002 0.000 0.209 55 K C 2.219 178.839 176.600 0.033 0.000 1.048 55 K CA 1.273 57.575 56.287 0.025 0.000 0.927 55 K CB -0.346 32.168 32.500 0.023 0.000 0.712 55 K HN 0.331 nan 8.250 nan 0.000 0.441 56 I N 1.132 121.733 120.570 0.051 0.000 2.252 56 I HA -0.279 3.892 4.170 0.002 0.000 0.245 56 I C 2.476 178.636 176.117 0.071 0.000 1.102 56 I CA 1.145 62.479 61.300 0.057 0.000 1.385 56 I CB -0.190 37.869 38.000 0.099 0.000 1.064 56 I HN 0.106 nan 8.210 nan 0.000 0.414 57 K N 1.494 121.944 120.400 0.084 0.000 2.103 57 K HA -0.210 4.111 4.320 0.002 0.000 0.207 57 K C 2.131 178.818 176.600 0.145 0.000 1.048 57 K CA 1.589 57.957 56.287 0.136 0.000 0.930 57 K CB -0.156 32.400 32.500 0.093 0.000 0.716 57 K HN 0.309 nan 8.250 nan 0.000 0.444 58 A N 0.330 123.196 122.820 0.077 0.000 1.877 58 A HA -0.110 4.211 4.320 0.002 0.000 0.216 58 A C 2.255 179.859 177.584 0.034 0.000 1.186 58 A CA 1.786 53.855 52.037 0.053 0.000 0.620 58 A CB -0.697 18.323 19.000 0.033 0.000 0.822 58 A HN 0.161 nan 8.150 nan 0.000 0.443 59 V N -1.322 118.582 119.914 -0.016 0.000 2.307 59 V HA -0.268 3.854 4.120 0.002 0.000 0.245 59 V C 2.385 178.373 176.094 -0.176 0.000 1.045 59 V CA 2.069 64.276 62.300 -0.155 0.000 1.024 59 V CB -1.109 30.532 31.823 -0.303 0.000 0.651 59 V HN 0.711 nan 8.190 nan 0.000 0.449 60 Y N 1.700 121.893 120.300 -0.179 0.000 2.165 60 Y HA -0.264 4.287 4.550 0.002 0.000 0.286 60 Y C 2.264 178.250 175.900 0.144 0.000 1.155 60 Y CA 2.048 60.161 58.100 0.022 0.000 1.164 60 Y CB -0.448 38.051 38.460 0.066 0.000 0.978 60 Y HN 0.315 nan 8.280 nan 0.000 0.513 61 D N -0.686 119.729 120.400 0.025 0.000 2.264 61 D HA -0.139 4.503 4.640 0.002 0.000 0.208 61 D C 2.290 178.566 176.300 -0.039 0.000 0.966 61 D CA 1.694 55.654 54.000 -0.067 0.000 0.864 61 D CB -0.462 40.367 40.800 0.048 0.000 0.933 61 D HN 0.618 nan 8.370 nan 0.000 0.499 62 T N -2.027 112.552 114.554 0.041 0.000 2.867 62 T HA -0.133 4.218 4.350 0.002 0.000 0.268 62 T C 0.989 175.738 174.700 0.083 0.000 1.057 62 T CA 0.662 62.811 62.100 0.082 0.000 1.136 62 T CB 0.213 69.165 68.868 0.140 0.000 0.874 62 T HN -0.105 nan 8.240 nan 0.000 0.466 63 N N 0.760 119.535 118.700 0.125 0.000 2.946 63 N HA 0.265 5.006 4.740 0.002 0.000 0.213 63 N C -2.860 172.625 175.510 -0.041 0.000 1.440 63 N CA -1.274 51.788 53.050 0.020 0.000 0.745 63 N CB 1.584 40.057 38.487 -0.023 0.000 1.471 63 N HN -0.039 nan 8.380 nan 0.000 0.569 64 P HA -0.096 nan 4.420 nan 0.000 0.217 64 P C 1.114 178.385 177.300 -0.048 0.000 1.148 64 P CA 1.570 64.403 63.100 -0.444 0.000 0.828 64 P CB 0.406 31.816 31.700 -0.483 0.000 0.783 65 T N -0.543 113.977 114.554 -0.056 0.000 2.737 65 T HA -0.164 4.188 4.350 0.002 0.000 0.265 65 T C 1.784 176.445 174.700 -0.065 0.000 1.038 65 T CA 1.496 63.580 62.100 -0.028 0.000 1.144 65 T CB -0.516 68.322 68.868 -0.049 0.000 0.866 65 T HN 0.192 nan 8.240 nan 0.000 0.434 66 K N 0.247 120.534 120.400 -0.190 0.000 2.148 66 K HA -0.003 4.318 4.320 0.002 0.000 0.204 66 K C 0.368 176.729 176.600 -0.397 0.000 1.050 66 K CA 1.081 57.135 56.287 -0.389 0.000 0.942 66 K CB -0.083 32.010 32.500 -0.678 0.000 0.724 66 K HN 0.287 nan 8.250 nan 0.000 0.446 67 F N 0.257 120.260 119.950 0.088 0.000 2.850 67 F HA 0.347 4.875 4.527 0.001 0.000 0.306 67 F C 1.363 177.340 175.800 0.295 0.000 1.162 67 F CA -0.607 57.505 58.000 0.186 0.000 1.327 67 F CB 0.240 39.390 39.000 0.251 0.000 0.953 67 F HN -0.066 nan 8.300 nan 0.000 0.507 68 R N 0.500 121.187 120.500 0.311 0.000 2.091 68 R HA -0.099 4.242 4.340 0.002 0.000 0.238 68 R C 0.819 177.255 176.300 0.226 0.000 1.136 68 R CA 1.729 58.009 56.100 0.301 0.000 0.959 68 R CB -0.074 30.321 30.300 0.159 0.000 0.856 68 R HN 0.372 nan 8.270 nan 0.000 0.437 69 T N -3.555 111.098 114.554 0.165 0.000 2.950 69 T HA 0.293 4.644 4.350 0.002 0.000 0.288 69 T C 1.331 176.090 174.700 0.098 0.000 1.035 69 T CA -0.908 61.251 62.100 0.098 0.000 1.028 69 T CB 1.485 70.387 68.868 0.056 0.000 1.109 69 T HN 0.044 nan 8.240 nan 0.000 0.514 70 L N 0.277 121.510 121.223 0.018 0.000 2.083 70 L HA -0.085 4.257 4.340 0.002 0.000 0.209 70 L C 3.121 180.011 176.870 0.034 0.000 1.083 70 L CA 1.417 56.258 54.840 0.002 0.000 0.752 70 L CB -0.602 41.382 42.059 -0.127 0.000 0.899 70 L HN 0.842 nan 8.230 nan 0.000 0.433 71 Q N 0.813 120.622 119.800 0.016 0.000 2.124 71 Q HA -0.231 4.110 4.340 0.002 0.000 0.202 71 Q C 1.867 177.892 176.000 0.042 0.000 0.977 71 Q CA 1.956 57.766 55.803 0.010 0.000 0.850 71 Q CB -0.032 28.705 28.738 -0.003 0.000 0.901 71 Q HN 0.586 nan 8.270 nan 0.000 0.429 72 N N -0.093 118.652 118.700 0.074 0.000 2.149 72 N HA -0.163 4.579 4.740 0.002 0.000 0.188 72 N C 1.795 177.430 175.510 0.208 0.000 1.019 72 N CA 1.328 54.437 53.050 0.099 0.000 0.857 72 N CB -0.123 38.429 38.487 0.108 0.000 0.997 72 N HN 0.254 nan 8.380 nan 0.000 0.426 73 I N 0.505 121.254 120.570 0.299 0.000 2.163 73 I HA -0.268 3.904 4.170 0.002 0.000 0.243 73 I C 1.757 178.044 176.117 0.283 0.000 1.085 73 I CA 1.006 62.538 61.300 0.386 0.000 1.347 73 I CB -0.158 37.980 38.000 0.229 0.000 1.044 73 I HN 0.113 nan 8.210 nan 0.000 0.408 74 L N 0.390 121.724 121.223 0.186 0.000 2.056 74 L HA -0.190 4.151 4.340 0.002 0.000 0.207 74 L C 2.413 179.264 176.870 -0.032 0.000 1.078 74 L CA 1.774 56.747 54.840 0.221 0.000 0.749 74 L CB -0.742 41.403 42.059 0.143 0.000 0.901 74 L HN 0.189 nan 8.230 nan 0.000 0.433 75 E N -1.029 119.135 120.200 -0.060 0.000 2.031 75 E HA -0.195 4.157 4.350 0.002 0.000 0.193 75 E C 2.260 178.761 176.600 -0.165 0.000 0.994 75 E CA 1.512 57.815 56.400 -0.162 0.000 0.800 75 E CB -0.197 29.447 29.700 -0.094 0.000 0.752 75 E HN 0.219 nan 8.360 nan 0.000 0.447 76 V N 1.440 121.336 119.914 -0.030 0.000 2.358 76 V HA -0.238 3.883 4.120 0.002 0.000 0.246 76 V C 2.034 178.138 176.094 0.016 0.000 1.047 76 V CA 1.830 64.123 62.300 -0.013 0.000 1.035 76 V CB -0.419 31.412 31.823 0.012 0.000 0.658 76 V HN 0.245 nan 8.190 nan 0.000 0.452 77 E N -0.101 120.187 120.200 0.146 0.000 2.150 77 E HA -0.240 4.111 4.350 0.002 0.000 0.193 77 E C 2.238 178.833 176.600 -0.008 0.000 0.985 77 E CA 1.045 57.614 56.400 0.281 0.000 0.814 77 E CB -0.101 29.953 29.700 0.591 0.000 0.752 77 E HN 0.541 nan 8.360 nan 0.000 0.466 78 K N 1.384 121.357 120.400 -0.711 0.000 2.009 78 K HA -0.260 4.061 4.320 0.002 0.000 0.210 78 K C 2.176 178.543 176.600 -0.389 0.000 1.049 78 K CA 1.782 57.407 56.287 -1.104 0.000 0.929 78 K CB 0.015 31.594 32.500 -1.534 0.000 0.714 78 K HN -0.108 nan 8.250 nan 0.000 0.440 79 E N 0.812 120.830 120.200 -0.303 0.000 2.058 79 E HA -0.195 4.156 4.350 0.002 0.000 0.194 79 E C 1.943 178.451 176.600 -0.152 0.000 0.997 79 E CA 1.896 58.185 56.400 -0.185 0.000 0.801 79 E CB -0.181 29.422 29.700 -0.161 0.000 0.746 79 E HN 0.378 nan 8.360 nan 0.000 0.450 80 M N -1.105 118.383 119.600 -0.187 0.000 2.099 80 M HA -0.126 4.356 4.480 0.002 0.000 0.262 80 M C 1.363 177.458 176.300 -0.343 0.000 1.067 80 M CA 1.510 56.617 55.300 -0.321 0.000 1.124 80 M CB -0.154 32.116 32.600 -0.550 0.000 1.353 80 M HN 0.171 nan 8.290 nan 0.000 0.410 81 Y N -0.362 119.976 120.300 0.064 0.000 2.449 81 Y HA 0.329 4.880 4.550 0.002 0.000 0.254 81 Y C 1.631 177.595 175.900 0.107 0.000 1.140 81 Y CA 0.277 58.443 58.100 0.110 0.000 1.272 81 Y CB -0.465 38.113 38.460 0.197 0.000 1.114 81 Y HN 0.391 nan 8.280 nan 0.000 0.525 82 G N 1.223 110.126 108.800 0.172 0.000 2.574 82 G HA2 -0.380 3.581 3.960 0.002 0.000 0.286 82 G HA3 -0.380 3.581 3.960 0.002 0.000 0.286 82 G C 1.439 176.458 174.900 0.198 0.000 1.212 82 G CA 0.541 45.716 45.100 0.125 0.000 0.979 82 G HN 0.582 nan 8.290 nan 0.000 0.557 83 A N -0.434 122.477 122.820 0.151 0.000 2.070 83 A HA 0.075 4.397 4.320 0.002 0.000 0.220 83 A C 2.136 179.819 177.584 0.165 0.000 1.159 83 A CA 2.427 54.553 52.037 0.149 0.000 0.656 83 A CB -0.465 18.592 19.000 0.096 0.000 0.800 83 A HN 0.873 nan 8.150 nan 0.000 0.453 84 E N -1.593 118.716 120.200 0.182 0.000 2.150 84 E HA -0.160 4.191 4.350 0.002 0.000 0.193 84 E C 0.512 177.205 176.600 0.157 0.000 0.985 84 E CA -0.024 56.458 56.400 0.137 0.000 0.814 84 E CB -0.068 29.709 29.700 0.129 0.000 0.752 84 E HN 0.695 nan 8.360 nan 0.000 0.466 85 W N 2.020 123.366 121.300 0.077 0.000 2.193 85 W HA 0.030 4.691 4.660 0.002 0.000 0.338 85 W C -1.790 174.755 176.519 0.044 0.000 1.310 85 W CA -1.477 55.909 57.345 0.068 0.000 1.243 85 W CB 0.770 30.301 29.460 0.118 0.000 1.165 85 W HN -0.004 nan 8.180 nan 0.000 0.566 86 P HA 0.011 nan 4.420 nan 0.000 0.261 86 P C -0.198 176.773 177.300 -0.548 0.000 1.352 86 P CA 0.378 62.655 63.100 -1.371 0.000 0.891 86 P CB 0.189 30.928 31.700 -1.602 0.000 1.383 87 K N 0.845 121.088 120.400 -0.261 0.000 3.006 87 K HA 0.337 4.658 4.320 0.002 0.000 0.262 87 K C -0.834 175.686 176.600 -0.132 0.000 1.289 87 K CA -0.187 56.022 56.287 -0.131 0.000 1.245 87 K CB -0.301 32.134 32.500 -0.108 0.000 1.614 87 K HN -0.083 nan 8.250 nan 0.000 0.322 88 V N -0.021 119.793 119.914 -0.166 0.000 3.147 88 V HA 0.555 4.676 4.120 0.002 0.000 0.299 88 V C 0.118 176.106 176.094 -0.177 0.000 1.302 88 V CA 0.312 62.463 62.300 -0.249 0.000 1.015 88 V CB 1.586 33.121 31.823 -0.480 0.000 1.086 88 V HN 0.783 nan 8.190 nan 0.000 0.437 89 G N 3.768 112.453 108.800 -0.191 0.000 2.574 89 G HA2 -0.039 3.923 3.960 0.002 0.000 0.282 89 G HA3 -0.039 3.923 3.960 0.002 0.000 0.282 89 G C 1.159 176.068 174.900 0.015 0.000 1.257 89 G CA 0.761 45.818 45.100 -0.072 0.000 0.956 89 G HN 2.292 nan 8.290 nan 0.000 0.560 90 A N -2.037 120.812 122.820 0.048 0.000 2.014 90 A HA 0.200 4.522 4.320 0.002 0.000 0.218 90 A C 2.574 180.228 177.584 0.117 0.000 1.163 90 A CA 2.761 54.832 52.037 0.058 0.000 0.652 90 A CB -0.818 18.179 19.000 -0.004 0.000 0.808 90 A HN 1.191 nan 8.150 nan 0.000 0.449 91 T N 0.230 114.875 114.554 0.151 0.000 2.684 91 T HA -0.165 4.186 4.350 0.002 0.000 0.267 91 T C 1.829 176.616 174.700 0.144 0.000 1.036 91 T CA 1.683 63.890 62.100 0.177 0.000 1.148 91 T CB -0.358 68.601 68.868 0.152 0.000 0.863 91 T HN 0.332 nan 8.240 nan 0.000 0.436 92 L N 1.299 122.562 121.223 0.067 0.000 2.046 92 L HA 0.101 4.443 4.340 0.002 0.000 0.208 92 L C 2.602 179.591 176.870 0.199 0.000 1.077 92 L CA 1.857 56.766 54.840 0.114 0.000 0.747 92 L CB -1.065 41.058 42.059 0.106 0.000 0.896 92 L HN 0.227 nan 8.230 nan 0.000 0.432 93 A N -0.731 122.180 122.820 0.152 0.000 1.902 93 A HA -0.209 4.112 4.320 0.002 0.000 0.217 93 A C 2.228 179.899 177.584 0.145 0.000 1.181 93 A CA 1.959 54.090 52.037 0.156 0.000 0.623 93 A CB -0.978 18.082 19.000 0.100 0.000 0.818 93 A HN 0.482 nan 8.150 nan 0.000 0.443 94 L N -1.040 120.255 121.223 0.120 0.000 2.156 94 L HA -0.002 4.340 4.340 0.002 0.000 0.208 94 L C 2.343 179.099 176.870 -0.189 0.000 1.095 94 L CA 1.961 56.847 54.840 0.076 0.000 0.770 94 L CB -0.422 41.742 42.059 0.174 0.000 0.914 94 L HN 0.501 nan 8.230 nan 0.000 0.439 95 M N -1.934 117.494 119.600 -0.287 0.000 2.108 95 M HA -0.273 4.208 4.480 0.002 0.000 0.261 95 M C 1.956 177.827 176.300 -0.715 0.000 1.066 95 M CA 2.217 57.056 55.300 -0.769 0.000 1.107 95 M CB -0.233 32.041 32.600 -0.543 0.000 1.356 95 M HN 0.376 nan 8.290 nan 0.000 0.406 96 W N -0.355 120.772 121.300 -0.288 0.000 2.494 96 W HA -0.084 4.578 4.660 0.002 0.000 0.286 96 W C 2.012 178.452 176.519 -0.132 0.000 1.218 96 W CA 0.125 57.339 57.345 -0.219 0.000 1.313 96 W CB -0.468 28.915 29.460 -0.128 0.000 1.105 96 W HN 0.204 nan 8.180 nan 0.000 0.561 97 L N 2.258 123.559 121.223 0.130 0.000 2.042 97 L HA -0.229 4.113 4.340 0.002 0.000 0.210 97 L C 2.442 179.377 176.870 0.107 0.000 1.076 97 L CA 2.321 57.245 54.840 0.139 0.000 0.749 97 L CB -1.009 41.148 42.059 0.162 0.000 0.893 97 L HN 0.088 nan 8.230 nan 0.000 0.432 98 K N -0.947 119.428 120.400 -0.042 0.000 2.147 98 K HA -0.193 4.129 4.320 0.002 0.000 0.205 98 K C 2.120 178.783 176.600 0.105 0.000 1.049 98 K CA 1.518 57.791 56.287 -0.022 0.000 0.936 98 K CB -0.476 31.818 32.500 -0.342 0.000 0.722 98 K HN 0.316 nan 8.250 nan 0.000 0.446 99 R N 0.671 121.158 120.500 -0.021 0.000 2.075 99 R HA -0.037 4.305 4.340 0.002 0.000 0.232 99 R C 2.704 179.138 176.300 0.225 0.000 1.126 99 R CA 1.425 57.571 56.100 0.075 0.000 0.963 99 R CB -0.597 29.618 30.300 -0.142 0.000 0.858 99 R HN 0.494 nan 8.270 nan 0.000 0.435 100 G N 1.127 110.072 108.800 0.242 0.000 2.408 100 G HA2 -0.202 3.759 3.960 0.002 0.000 0.217 100 G HA3 -0.202 3.759 3.960 0.002 0.000 0.217 100 G C 1.443 176.594 174.900 0.420 0.000 1.150 100 G CA 0.396 45.693 45.100 0.329 0.000 0.776 100 G HN 0.108 nan 8.290 nan 0.000 0.542 101 L N -0.151 121.283 121.223 0.352 0.000 2.083 101 L HA -0.036 4.305 4.340 0.002 0.000 0.209 101 L C 2.883 179.949 176.870 0.326 0.000 1.083 101 L CA 1.293 56.373 54.840 0.401 0.000 0.752 101 L CB -0.319 41.928 42.059 0.313 0.000 0.899 101 L HN 0.167 nan 8.230 nan 0.000 0.433 102 R N 0.360 121.008 120.500 0.247 0.000 2.092 102 R HA -0.205 4.136 4.340 0.002 0.000 0.231 102 R C 2.205 178.637 176.300 0.221 0.000 1.119 102 R CA 1.421 57.604 56.100 0.138 0.000 0.970 102 R CB -0.796 29.547 30.300 0.071 0.000 0.864 102 R HN 0.248 nan 8.270 nan 0.000 0.440 103 F N 0.642 120.711 119.950 0.199 0.000 2.065 103 F HA -0.191 4.337 4.527 0.002 0.000 0.298 103 F C 1.785 177.763 175.800 0.297 0.000 1.112 103 F CA 1.988 60.129 58.000 0.236 0.000 1.212 103 F CB -0.329 38.835 39.000 0.273 0.000 0.975 103 F HN 0.028 nan 8.300 nan 0.000 0.476 104 I N 0.342 121.155 120.570 0.405 0.000 2.163 104 I HA -0.355 3.816 4.170 0.002 0.000 0.243 104 I C 2.661 178.976 176.117 0.331 0.000 1.085 104 I CA 1.860 63.376 61.300 0.359 0.000 1.347 104 I CB -0.856 37.456 38.000 0.520 0.000 1.044 104 I HN 0.384 nan 8.210 nan 0.000 0.408 105 Q N 1.172 121.217 119.800 0.408 0.000 2.030 105 Q HA -0.215 4.127 4.340 0.002 0.000 0.204 105 Q C 2.356 178.434 176.000 0.130 0.000 0.986 105 Q CA 2.484 58.483 55.803 0.327 0.000 0.843 105 Q CB -0.128 28.694 28.738 0.139 0.000 0.904 105 Q HN 0.385 nan 8.270 nan 0.000 0.420 106 V N 0.962 120.907 119.914 0.051 0.000 2.407 106 V HA -0.221 3.901 4.120 0.002 0.000 0.248 106 V C 2.158 178.236 176.094 -0.026 0.000 1.055 106 V CA 1.862 64.157 62.300 -0.007 0.000 1.049 106 V CB -0.894 30.918 31.823 -0.018 0.000 0.662 106 V HN 0.412 nan 8.190 nan 0.000 0.455 107 F N 0.531 120.322 119.950 -0.265 0.000 2.075 107 F HA -0.148 4.381 4.527 0.002 0.000 0.297 107 F C 2.033 177.742 175.800 -0.151 0.000 1.113 107 F CA 1.700 59.516 58.000 -0.307 0.000 1.218 107 F CB -0.316 38.343 39.000 -0.569 0.000 0.984 107 F HN 0.016 nan 8.300 nan 0.000 0.472 108 L N -0.155 120.969 121.223 -0.164 0.000 2.056 108 L HA -0.200 4.141 4.340 0.002 0.000 0.207 108 L C 2.538 179.327 176.870 -0.136 0.000 1.078 108 L CA 1.580 56.311 54.840 -0.182 0.000 0.749 108 L CB -0.837 41.257 42.059 0.059 0.000 0.901 108 L HN 0.229 nan 8.230 nan 0.000 0.433 109 Q N -0.210 119.557 119.800 -0.056 0.000 2.084 109 Q HA -0.211 4.130 4.340 0.002 0.000 0.202 109 Q C 2.393 178.343 176.000 -0.083 0.000 0.978 109 Q CA 2.153 57.929 55.803 -0.044 0.000 0.844 109 Q CB -0.255 28.474 28.738 -0.015 0.000 0.898 109 Q HN 0.314 nan 8.270 nan 0.000 0.426 110 S N -0.840 114.789 115.700 -0.119 0.000 2.368 110 S HA -0.103 4.368 4.470 0.002 0.000 0.225 110 S C 1.783 176.291 174.600 -0.152 0.000 1.030 110 S CA 1.226 59.354 58.200 -0.119 0.000 0.999 110 S CB -0.304 62.827 63.200 -0.115 0.000 0.844 110 S HN 0.471 nan 8.310 nan 0.000 0.459 111 I N 1.290 121.706 120.570 -0.258 0.000 2.202 111 I HA -0.151 4.020 4.170 0.002 0.000 0.242 111 I C 2.591 178.637 176.117 -0.118 0.000 1.091 111 I CA 0.926 62.090 61.300 -0.227 0.000 1.368 111 I CB -1.656 36.133 38.000 -0.351 0.000 1.058 111 I HN 0.424 nan 8.210 nan 0.000 0.410 112 C N 0.874 120.112 119.300 -0.103 0.000 2.422 112 C HA -0.146 4.315 4.460 0.002 0.000 0.279 112 C C 2.098 177.063 174.990 -0.042 0.000 1.305 112 C CA 0.635 59.620 59.018 -0.055 0.000 1.757 112 C CB -0.991 26.727 27.740 -0.037 0.000 1.962 112 C HN 0.473 nan 8.230 nan 0.000 0.499 113 D N -0.301 120.070 120.400 -0.048 0.000 2.363 113 D HA 0.148 4.789 4.640 0.002 0.000 0.226 113 D C 1.754 178.036 176.300 -0.029 0.000 1.020 113 D CA 1.144 55.124 54.000 -0.034 0.000 0.892 113 D CB -0.348 40.432 40.800 -0.033 0.000 0.900 113 D HN 0.562 nan 8.370 nan 0.000 0.531 114 G N 1.252 110.032 108.800 -0.035 0.000 2.143 114 G HA2 -0.311 3.651 3.960 0.002 0.000 0.248 114 G HA3 -0.311 3.651 3.960 0.002 0.000 0.248 114 G C -0.022 174.866 174.900 -0.019 0.000 0.991 114 G CA -0.146 44.940 45.100 -0.024 0.000 0.689 114 G HN 0.366 nan 8.290 nan 0.000 0.522 115 E N 0.315 120.498 120.200 -0.028 0.000 2.344 115 E HA 0.495 4.846 4.350 0.002 0.000 0.270 115 E C 0.825 177.421 176.600 -0.007 0.000 1.021 115 E CA 0.305 56.695 56.400 -0.016 0.000 0.887 115 E CB 0.435 30.122 29.700 -0.022 0.000 0.997 115 E HN 0.785 nan 8.360 nan 0.000 0.429 116 R N 1.019 121.527 120.500 0.014 0.000 2.741 116 R HA 0.273 4.615 4.340 0.002 0.000 0.276 116 R C -1.655 174.674 176.300 0.050 0.000 1.028 116 R CA -0.998 55.123 56.100 0.034 0.000 0.865 116 R CB 0.688 31.008 30.300 0.033 0.000 1.268 116 R HN 0.292 nan 8.270 nan 0.000 0.475 117 D N 0.839 121.287 120.400 0.079 0.000 2.339 117 D HA 0.090 4.731 4.640 0.002 0.000 0.241 117 D C 0.450 176.788 176.300 0.063 0.000 1.183 117 D CA -0.246 53.809 54.000 0.092 0.000 0.859 117 D CB 1.281 42.180 40.800 0.164 0.000 1.067 117 D HN 0.482 nan 8.370 nan 0.000 0.484 118 E N 2.898 123.115 120.200 0.028 0.000 2.267 118 E HA -0.167 4.185 4.350 0.002 0.000 0.197 118 E C 0.865 177.440 176.600 -0.042 0.000 0.998 118 E CA 0.646 57.047 56.400 0.001 0.000 0.830 118 E CB 0.132 29.830 29.700 -0.004 0.000 0.751 118 E HN 0.522 nan 8.360 nan 0.000 0.491 119 N N 0.285 118.931 118.700 -0.089 0.000 2.457 119 N HA -0.072 4.669 4.740 0.002 0.000 0.180 119 N C 0.225 175.428 175.510 -0.511 0.000 1.050 119 N CA 0.675 53.549 53.050 -0.294 0.000 0.906 119 N CB 0.188 38.444 38.487 -0.386 0.000 0.968 119 N HN 0.293 nan 8.380 nan 0.000 0.445 120 H N -0.844 118.257 119.070 0.051 0.000 2.712 120 H HA 0.192 4.749 4.556 0.002 0.000 0.226 120 H C -1.718 173.655 175.328 0.075 0.000 1.422 120 H CA -1.039 55.051 56.048 0.070 0.000 1.270 120 H CB 1.379 31.187 29.762 0.076 0.000 1.891 120 H HN 0.115 nan 8.280 nan 0.000 0.518 121 P HA -0.087 nan 4.420 nan 0.000 0.226 121 P C 1.057 178.426 177.300 0.116 0.000 1.153 121 P CA 0.952 64.108 63.100 0.094 0.000 0.777 121 P CB 0.581 32.312 31.700 0.051 0.000 0.794 122 N N -0.716 118.079 118.700 0.158 0.000 2.235 122 N HA 0.133 4.874 4.740 0.002 0.000 0.209 122 N C 0.209 175.890 175.510 0.284 0.000 1.122 122 N CA -0.050 53.115 53.050 0.192 0.000 0.845 122 N CB -0.268 38.312 38.487 0.156 0.000 1.004 122 N HN 0.084 nan 8.380 nan 0.000 0.499 123 L N 0.550 121.909 121.223 0.228 0.000 2.358 123 L HA 0.458 4.799 4.340 0.002 0.000 0.268 123 L C 1.103 178.043 176.870 0.118 0.000 1.032 123 L CA -0.744 54.194 54.840 0.163 0.000 0.805 123 L CB 1.618 43.742 42.059 0.108 0.000 1.253 123 L HN 0.048 nan 8.230 nan 0.000 0.452 124 I N -2.893 117.730 120.570 0.089 0.000 3.833 124 I HA 0.252 4.423 4.170 0.002 0.000 0.328 124 I C 1.415 177.612 176.117 0.134 0.000 1.554 124 I CA -0.323 61.031 61.300 0.090 0.000 1.116 124 I CB 0.261 38.301 38.000 0.066 0.000 1.182 124 I HN 0.605 nan 8.210 nan 0.000 0.459 125 R N 0.849 121.413 120.500 0.107 0.000 2.081 125 R HA -0.076 4.265 4.340 0.002 0.000 0.235 125 R C 2.345 178.726 176.300 0.135 0.000 1.131 125 R CA 1.601 57.773 56.100 0.119 0.000 0.960 125 R CB -0.257 30.104 30.300 0.101 0.000 0.856 125 R HN 0.417 nan 8.270 nan 0.000 0.436 126 V N 1.948 121.933 119.914 0.118 0.000 2.407 126 V HA -0.274 3.848 4.120 0.002 0.000 0.248 126 V C 0.988 177.152 176.094 0.116 0.000 1.055 126 V CA 2.156 64.523 62.300 0.111 0.000 1.049 126 V CB -0.333 31.545 31.823 0.092 0.000 0.662 126 V HN 0.385 nan 8.190 nan 0.000 0.455 127 N N 0.941 119.709 118.700 0.114 0.000 2.171 127 N HA -0.015 4.726 4.740 0.002 0.000 0.184 127 N C 1.911 177.585 175.510 0.274 0.000 1.021 127 N CA 1.479 54.593 53.050 0.107 0.000 0.854 127 N CB -0.559 37.892 38.487 -0.061 0.000 0.994 127 N HN 0.528 nan 8.380 nan 0.000 0.426 128 A N 0.424 123.457 122.820 0.355 0.000 1.902 128 A HA -0.129 4.192 4.320 0.002 0.000 0.217 128 A C 2.239 180.020 177.584 0.329 0.000 1.181 128 A CA 1.828 54.044 52.037 0.298 0.000 0.623 128 A CB -1.178 17.930 19.000 0.180 0.000 0.818 128 A HN 0.259 nan 8.150 nan 0.000 0.443 129 T N -0.245 114.460 114.554 0.252 0.000 2.684 129 T HA -0.177 4.174 4.350 0.002 0.000 0.267 129 T C 1.988 176.847 174.700 0.264 0.000 1.036 129 T CA 1.793 64.050 62.100 0.263 0.000 1.148 129 T CB -0.210 68.772 68.868 0.189 0.000 0.863 129 T HN 0.661 nan 8.240 nan 0.000 0.436 130 K N 1.125 121.637 120.400 0.186 0.000 2.026 130 K HA -0.055 4.267 4.320 0.002 0.000 0.208 130 K C 2.502 179.188 176.600 0.142 0.000 1.048 130 K CA 1.358 57.724 56.287 0.132 0.000 0.929 130 K CB -0.367 32.183 32.500 0.082 0.000 0.713 130 K HN 0.266 nan 8.250 nan 0.000 0.439 131 A N 0.325 123.234 122.820 0.149 0.000 1.933 131 A HA -0.194 4.127 4.320 0.002 0.000 0.218 131 A C 2.087 179.901 177.584 0.384 0.000 1.175 131 A CA 1.440 53.534 52.037 0.095 0.000 0.628 131 A CB -0.902 17.908 19.000 -0.317 0.000 0.814 131 A HN 0.610 nan 8.150 nan 0.000 0.444 132 Y N 0.794 121.345 120.300 0.419 0.000 2.200 132 Y HA -0.151 4.400 4.550 0.002 0.000 0.290 132 Y C 2.230 178.232 175.900 0.170 0.000 1.137 132 Y CA 2.057 60.392 58.100 0.392 0.000 1.163 132 Y CB -0.318 38.333 38.460 0.319 0.000 0.988 132 Y HN 0.487 nan 8.280 nan 0.000 0.518 133 E N -0.959 119.309 120.200 0.113 0.000 2.106 133 E HA -0.192 4.160 4.350 0.002 0.000 0.192 133 E C 2.056 178.613 176.600 -0.073 0.000 0.984 133 E CA 1.292 57.667 56.400 -0.042 0.000 0.806 133 E CB -0.108 29.621 29.700 0.048 0.000 0.750 133 E HN 0.417 nan 8.360 nan 0.000 0.458 134 M N -0.349 119.255 119.600 0.006 0.000 2.254 134 M HA 0.002 4.484 4.480 0.002 0.000 0.265 134 M C 2.078 178.381 176.300 0.006 0.000 1.066 134 M CA 0.952 56.249 55.300 -0.005 0.000 1.123 134 M CB -0.328 32.276 32.600 0.007 0.000 1.388 134 M HN 0.110 nan 8.290 nan 0.000 0.425 135 A N -1.441 121.407 122.820 0.048 0.000 2.013 135 A HA 0.297 4.618 4.320 0.002 0.000 0.204 135 A C 1.943 179.565 177.584 0.062 0.000 1.262 135 A CA 0.292 52.393 52.037 0.107 0.000 0.800 135 A CB 0.283 19.425 19.000 0.237 0.000 0.909 135 A HN 0.405 nan 8.150 nan 0.000 0.472 136 L N -1.996 119.130 121.223 -0.162 0.000 2.806 136 L HA 0.222 4.563 4.340 0.002 0.000 0.242 136 L C 2.087 178.461 176.870 -0.827 0.000 1.068 136 L CA 0.459 55.049 54.840 -0.417 0.000 0.923 136 L CB 0.081 41.848 42.059 -0.488 0.000 1.364 136 L HN 0.287 nan 8.230 nan 0.000 0.511 137 K N 1.534 121.325 120.400 -1.015 0.000 2.063 137 K HA -0.261 4.061 4.320 0.002 0.000 0.208 137 K C 2.048 178.352 176.600 -0.493 0.000 1.048 137 K CA 1.750 57.510 56.287 -0.879 0.000 0.928 137 K CB 0.049 32.151 32.500 -0.663 0.000 0.713 137 K HN 0.062 nan 8.250 nan 0.000 0.442 138 K N -0.257 119.810 120.400 -0.555 0.000 2.281 138 K HA -0.179 4.143 4.320 0.002 0.000 0.203 138 K C 0.580 176.729 176.600 -0.751 0.000 1.046 138 K CA 1.403 57.293 56.287 -0.661 0.000 0.938 138 K CB -0.002 31.986 32.500 -0.853 0.000 0.737 138 K HN 0.262 nan 8.250 nan 0.000 0.458 139 Y N -0.569 119.581 120.300 -0.250 0.000 2.507 139 Y HA 0.255 4.806 4.550 0.002 0.000 0.254 139 Y C -0.205 175.776 175.900 0.135 0.000 1.171 139 Y CA -0.334 57.690 58.100 -0.127 0.000 1.238 139 Y CB 0.338 38.638 38.460 -0.266 0.000 1.148 139 Y HN 0.023 nan 8.280 nan 0.000 0.525 140 H N -0.608 118.483 119.070 0.035 0.000 2.547 140 H HA 0.498 5.055 4.556 0.002 0.000 0.342 140 H C 0.512 175.883 175.328 0.072 0.000 1.048 140 H CA -0.964 55.113 56.048 0.048 0.000 1.204 140 H CB 1.629 31.381 29.762 -0.016 0.000 1.493 140 H HN 0.315 nan 8.280 nan 0.000 0.511 141 G N 1.043 109.968 108.800 0.209 0.000 2.653 141 G HA2 -0.129 3.832 3.960 0.002 0.000 0.265 141 G HA3 -0.129 3.832 3.960 0.002 0.000 0.265 141 G C 0.611 175.665 174.900 0.257 0.000 1.237 141 G CA -0.720 44.495 45.100 0.192 0.000 0.946 141 G HN 0.906 nan 8.290 nan 0.000 0.522 142 W N 0.377 121.707 121.300 0.050 0.000 2.519 142 W HA -0.068 4.593 4.660 0.003 0.000 0.266 142 W C 1.764 178.305 176.519 0.038 0.000 1.253 142 W CA 0.194 57.569 57.345 0.050 0.000 1.274 142 W CB 0.087 29.570 29.460 0.039 0.000 1.114 142 W HN 0.403 nan 8.180 nan 0.000 0.596 143 I N 0.587 121.142 120.570 -0.025 0.000 2.127 143 I HA -0.361 3.810 4.170 0.002 0.000 0.241 143 I C 2.303 178.312 176.117 -0.179 0.000 1.075 143 I CA 1.578 62.770 61.300 -0.178 0.000 1.334 143 I CB -1.000 36.947 38.000 -0.089 0.000 1.040 143 I HN -0.238 nan 8.210 nan 0.000 0.405 144 V N 0.271 120.131 119.914 -0.090 0.000 2.358 144 V HA -0.274 3.847 4.120 0.002 0.000 0.246 144 V C 2.385 178.481 176.094 0.004 0.000 1.047 144 V CA 1.660 63.898 62.300 -0.102 0.000 1.035 144 V CB -0.785 30.872 31.823 -0.278 0.000 0.658 144 V HN 0.468 nan 8.190 nan 0.000 0.452 145 Q N 0.024 119.880 119.800 0.094 0.000 2.152 145 Q HA -0.270 4.071 4.340 0.002 0.000 0.206 145 Q C 2.312 178.297 176.000 -0.025 0.000 0.985 145 Q CA 1.670 57.607 55.803 0.225 0.000 0.863 145 Q CB -0.278 28.757 28.738 0.495 0.000 0.904 145 Q HN 0.633 nan 8.270 nan 0.000 0.422 146 K N 0.408 120.583 120.400 -0.375 0.000 2.097 146 K HA -0.124 4.198 4.320 0.002 0.000 0.206 146 K C 2.042 178.470 176.600 -0.287 0.000 1.049 146 K CA 1.111 57.077 56.287 -0.535 0.000 0.933 146 K CB -0.148 31.884 32.500 -0.780 0.000 0.717 146 K HN 0.211 nan 8.250 nan 0.000 0.442 147 I N 0.231 120.684 120.570 -0.196 0.000 2.179 147 I HA -0.272 3.900 4.170 0.002 0.000 0.242 147 I C 1.972 177.942 176.117 -0.245 0.000 1.088 147 I CA 1.391 62.572 61.300 -0.197 0.000 1.357 147 I CB -0.268 37.640 38.000 -0.153 0.000 1.051 147 I HN 0.011 nan 8.210 nan 0.000 0.409 148 F N 0.922 120.695 119.950 -0.295 0.000 2.186 148 F HA -0.179 4.349 4.527 0.002 0.000 0.299 148 F C 2.692 178.227 175.800 -0.442 0.000 1.090 148 F CA 1.255 59.026 58.000 -0.380 0.000 1.307 148 F CB -0.715 37.976 39.000 -0.514 0.000 1.019 148 F HN 0.069 nan 8.300 nan 0.000 0.489 149 Q N -0.144 119.492 119.800 -0.274 0.000 2.135 149 Q HA -0.197 4.144 4.340 0.002 0.000 0.204 149 Q C 2.531 178.200 176.000 -0.551 0.000 0.981 149 Q CA 1.400 56.914 55.803 -0.483 0.000 0.856 149 Q CB -0.513 27.967 28.738 -0.431 0.000 0.902 149 Q HN 0.443 nan 8.270 nan 0.000 0.425 150 A N 1.181 123.791 122.820 -0.350 0.000 1.940 150 A HA -0.165 4.156 4.320 0.002 0.000 0.219 150 A C 2.292 179.691 177.584 -0.309 0.000 1.176 150 A CA 1.705 53.581 52.037 -0.267 0.000 0.631 150 A CB -0.695 18.161 19.000 -0.241 0.000 0.814 150 A HN 0.412 nan 8.150 nan 0.000 0.446 151 A N -0.615 121.984 122.820 -0.367 0.000 1.930 151 A HA 0.047 4.369 4.320 0.002 0.000 0.217 151 A C 2.099 179.629 177.584 -0.090 0.000 1.175 151 A CA 1.573 53.394 52.037 -0.361 0.000 0.627 151 A CB -0.592 18.226 19.000 -0.303 0.000 0.815 151 A HN 0.702 nan 8.150 nan 0.000 0.443 152 L N -1.106 120.013 121.223 -0.173 0.000 1.990 152 L HA -0.198 4.143 4.340 0.002 0.000 0.213 152 L C 2.276 179.151 176.870 0.009 0.000 1.072 152 L CA 2.145 56.918 54.840 -0.112 0.000 0.755 152 L CB -0.925 40.958 42.059 -0.294 0.000 0.889 152 L HN 0.463 nan 8.230 nan 0.000 0.432 153 Y N -0.145 120.133 120.300 -0.037 0.000 2.352 153 Y HA 0.051 4.602 4.550 0.002 0.000 0.292 153 Y C 2.477 178.341 175.900 -0.060 0.000 1.136 153 Y CA 0.517 58.587 58.100 -0.051 0.000 1.227 153 Y CB -1.333 37.093 38.460 -0.057 0.000 0.991 153 Y HN 0.334 nan 8.280 nan 0.000 0.545 154 A N -0.041 122.817 122.820 0.063 0.000 2.251 154 A HA 0.458 4.780 4.320 0.002 0.000 0.209 154 A C 1.424 179.139 177.584 0.218 0.000 1.187 154 A CA 0.297 52.352 52.037 0.030 0.000 0.823 154 A CB -0.992 17.910 19.000 -0.164 0.000 0.846 154 A HN 0.194 nan 8.150 nan 0.000 0.486 155 A N 1.651 124.610 122.820 0.232 0.000 2.561 155 A HA 0.452 4.773 4.320 0.002 0.000 0.234 155 A C -1.888 175.742 177.584 0.076 0.000 1.055 155 A CA -0.690 51.477 52.037 0.218 0.000 0.756 155 A CB -0.309 18.742 19.000 0.086 0.000 0.986 155 A HN 0.346 nan 8.150 nan 0.000 0.505 156 P HA 0.140 nan 4.420 nan 0.000 0.272 156 P C -0.678 176.635 177.300 0.022 0.000 1.230 156 P CA -0.027 63.103 63.100 0.049 0.000 0.788 156 P CB 0.160 31.940 31.700 0.134 0.000 0.949 157 Y N 0.316 120.687 120.300 0.117 0.000 2.788 157 Y HA -0.089 4.463 4.550 0.002 0.000 0.341 157 Y C 2.283 178.268 175.900 0.141 0.000 1.258 157 Y CA 0.648 58.814 58.100 0.110 0.000 1.503 157 Y CB 0.012 38.527 38.460 0.093 0.000 1.325 157 Y HN 0.463 nan 8.280 nan 0.000 0.614 158 K N 0.875 121.457 120.400 0.303 0.000 2.032 158 K HA -0.222 4.099 4.320 0.002 0.000 0.209 158 K C 2.130 178.874 176.600 0.240 0.000 1.048 158 K CA 1.792 58.226 56.287 0.246 0.000 0.927 158 K CB -0.174 32.426 32.500 0.167 0.000 0.712 158 K HN 0.829 nan 8.250 nan 0.000 0.441 159 S N 0.797 116.608 115.700 0.185 0.000 2.370 159 S HA -0.187 4.284 4.470 0.002 0.000 0.226 159 S C 1.518 176.191 174.600 0.120 0.000 1.033 159 S CA 1.614 59.883 58.200 0.115 0.000 1.011 159 S CB -0.461 62.772 63.200 0.056 0.000 0.852 159 S HN 0.320 nan 8.310 nan 0.000 0.457 160 D N 0.609 121.117 120.400 0.181 0.000 2.149 160 D HA 0.033 4.675 4.640 0.002 0.000 0.201 160 D C 1.532 177.924 176.300 0.154 0.000 0.972 160 D CA 0.749 54.844 54.000 0.159 0.000 0.835 160 D CB -0.503 40.429 40.800 0.219 0.000 0.966 160 D HN 0.473 nan 8.370 nan 0.000 0.476 161 F N 1.519 121.512 119.950 0.072 0.000 2.102 161 F HA -0.104 4.424 4.527 0.002 0.000 0.298 161 F C 2.066 177.881 175.800 0.024 0.000 1.105 161 F CA 1.131 59.156 58.000 0.041 0.000 1.239 161 F CB -0.311 38.725 39.000 0.059 0.000 0.991 161 F HN -0.129 nan 8.300 nan 0.000 0.474 162 L N -0.115 121.074 121.223 -0.056 0.000 2.141 162 L HA -0.183 4.158 4.340 0.002 0.000 0.209 162 L C 2.393 179.171 176.870 -0.153 0.000 1.094 162 L CA 1.218 55.959 54.840 -0.165 0.000 0.763 162 L CB -0.667 41.382 42.059 -0.017 0.000 0.908 162 L HN 0.102 nan 8.230 nan 0.000 0.437 163 K N 0.353 120.707 120.400 -0.077 0.000 2.026 163 K HA -0.155 4.166 4.320 0.002 0.000 0.208 163 K C 2.259 178.805 176.600 -0.090 0.000 1.048 163 K CA 1.455 57.706 56.287 -0.060 0.000 0.929 163 K CB -0.277 32.214 32.500 -0.014 0.000 0.713 163 K HN 0.262 nan 8.250 nan 0.000 0.439 164 A N 1.216 123.965 122.820 -0.119 0.000 1.978 164 A HA -0.140 4.181 4.320 0.002 0.000 0.220 164 A C 2.043 179.546 177.584 -0.136 0.000 1.170 164 A CA 1.324 53.289 52.037 -0.119 0.000 0.636 164 A CB -0.564 18.373 19.000 -0.105 0.000 0.810 164 A HN 0.183 nan 8.150 nan 0.000 0.448 165 L N -0.570 120.498 121.223 -0.258 0.000 2.240 165 L HA -0.035 4.306 4.340 0.002 0.000 0.211 165 L C 1.773 178.604 176.870 -0.066 0.000 1.106 165 L CA 0.996 55.738 54.840 -0.163 0.000 0.793 165 L CB -0.114 41.714 42.059 -0.384 0.000 0.927 165 L HN 0.251 nan 8.230 nan 0.000 0.446 166 S N -0.682 114.963 115.700 -0.093 0.000 2.671 166 S HA 0.043 4.514 4.470 0.002 0.000 0.220 166 S C 1.409 175.981 174.600 -0.047 0.000 0.951 166 S CA -0.035 58.128 58.200 -0.062 0.000 0.932 166 S CB -0.038 63.125 63.200 -0.062 0.000 0.777 166 S HN 0.278 nan 8.310 nan 0.000 0.508 167 K N 1.519 121.891 120.400 -0.047 0.000 2.520 167 K HA -0.063 4.258 4.320 0.002 0.000 0.197 167 K C 2.122 178.694 176.600 -0.047 0.000 1.043 167 K CA 0.589 56.847 56.287 -0.049 0.000 0.944 167 K CB -0.352 32.112 32.500 -0.061 0.000 0.770 167 K HN 0.476 nan 8.250 nan 0.000 0.480 168 G N 0.960 109.734 108.800 -0.043 0.000 2.806 168 G HA2 -0.230 3.732 3.960 0.002 0.000 0.214 168 G HA3 -0.230 3.732 3.960 0.002 0.000 0.214 168 G C 0.138 175.014 174.900 -0.039 0.000 1.331 168 G CA 0.659 45.732 45.100 -0.045 0.000 0.807 168 G HN 0.412 nan 8.290 nan 0.000 0.644 169 Q N -2.953 116.825 119.800 -0.036 0.000 2.864 169 Q HA -0.049 4.293 4.340 0.002 0.000 0.241 169 Q C -1.035 174.948 176.000 -0.027 0.000 0.920 169 Q CA -0.245 55.539 55.803 -0.031 0.000 0.932 169 Q CB -0.402 28.318 28.738 -0.029 0.000 1.847 169 Q HN 0.658 nan 8.270 nan 0.000 0.603 170 N N -1.858 116.828 118.700 -0.024 0.000 2.771 170 N HA -0.141 4.600 4.740 0.002 0.000 0.249 170 N C -1.351 174.147 175.510 -0.021 0.000 1.069 170 N CA 0.969 54.007 53.050 -0.020 0.000 0.688 170 N CB -1.468 37.008 38.487 -0.018 0.000 0.928 170 N HN 0.256 nan 8.380 nan 0.000 0.551 171 V N 0.532 120.432 119.914 -0.023 0.000 2.686 171 V HA 0.425 4.546 4.120 0.002 0.000 0.306 171 V C 0.812 176.892 176.094 -0.023 0.000 1.065 171 V CA -0.509 61.777 62.300 -0.024 0.000 0.894 171 V CB 2.200 34.005 31.823 -0.030 0.000 1.004 171 V HN 0.473 nan 8.190 nan 0.000 0.424 172 T N 0.782 115.325 114.554 -0.020 0.000 2.766 172 T HA 0.238 4.589 4.350 0.002 0.000 0.295 172 T C 1.017 175.705 174.700 -0.020 0.000 1.024 172 T CA -0.180 61.909 62.100 -0.017 0.000 1.018 172 T CB 0.994 69.854 68.868 -0.014 0.000 1.002 172 T HN 0.701 nan 8.240 nan 0.000 0.532 173 E N 0.417 120.608 120.200 -0.016 0.000 2.110 173 E HA -0.163 4.188 4.350 0.002 0.000 0.193 173 E C 2.204 178.794 176.600 -0.017 0.000 0.988 173 E CA 1.381 57.772 56.400 -0.016 0.000 0.804 173 E CB -0.060 29.637 29.700 -0.005 0.000 0.745 173 E HN 0.770 nan 8.360 nan 0.000 0.458 174 E N 0.837 121.029 120.200 -0.013 0.000 2.070 174 E HA -0.241 4.110 4.350 0.002 0.000 0.197 174 E C 2.032 178.623 176.600 -0.015 0.000 1.004 174 E CA 1.257 57.650 56.400 -0.012 0.000 0.805 174 E CB -0.092 29.602 29.700 -0.010 0.000 0.744 174 E HN 0.310 nan 8.360 nan 0.000 0.451 175 E N 0.134 120.324 120.200 -0.017 0.000 2.106 175 E HA -0.180 4.171 4.350 0.002 0.000 0.192 175 E C 2.222 178.807 176.600 -0.025 0.000 0.984 175 E CA 0.896 57.285 56.400 -0.019 0.000 0.806 175 E CB -0.215 29.473 29.700 -0.019 0.000 0.750 175 E HN 0.259 nan 8.360 nan 0.000 0.458 176 C N 0.795 120.075 119.300 -0.033 0.000 2.413 176 C HA -0.141 4.320 4.460 0.002 0.000 0.277 176 C C 2.499 177.462 174.990 -0.045 0.000 1.228 176 C CA 0.768 59.757 59.018 -0.048 0.000 1.731 176 C CB -0.992 26.710 27.740 -0.062 0.000 2.042 176 C HN 0.381 nan 8.230 nan 0.000 0.468 177 L N 0.418 121.622 121.223 -0.033 0.000 2.083 177 L HA -0.134 4.207 4.340 0.002 0.000 0.209 177 L C 2.725 179.586 176.870 -0.014 0.000 1.083 177 L CA 1.849 56.674 54.840 -0.025 0.000 0.752 177 L CB -0.837 41.210 42.059 -0.020 0.000 0.899 177 L HN 0.483 nan 8.230 nan 0.000 0.433 178 E N 0.305 120.498 120.200 -0.012 0.000 2.077 178 E HA -0.234 4.118 4.350 0.002 0.000 0.193 178 E C 2.183 178.786 176.600 0.005 0.000 0.989 178 E CA 1.173 57.571 56.400 -0.003 0.000 0.800 178 E CB 0.009 29.707 29.700 -0.005 0.000 0.746 178 E HN 0.446 nan 8.360 nan 0.000 0.452 179 K N 0.407 120.805 120.400 -0.003 0.000 2.057 179 K HA -0.117 4.204 4.320 0.002 0.000 0.207 179 K C 2.189 178.808 176.600 0.031 0.000 1.049 179 K CA 1.108 57.398 56.287 0.004 0.000 0.931 179 K CB -0.080 32.407 32.500 -0.022 0.000 0.714 179 K HN -0.014 nan 8.250 nan 0.000 0.440 180 V N 1.556 121.474 119.914 0.006 0.000 2.343 180 V HA -0.237 3.884 4.120 0.002 0.000 0.247 180 V C 2.203 178.363 176.094 0.109 0.000 1.051 180 V CA 1.632 63.957 62.300 0.041 0.000 1.036 180 V CB -0.497 31.316 31.823 -0.018 0.000 0.654 180 V HN 0.284 nan 8.190 nan 0.000 0.451 181 R N -0.541 119.992 120.500 0.055 0.000 2.105 181 R HA -0.171 4.171 4.340 0.002 0.000 0.239 181 R C 2.230 178.563 176.300 0.055 0.000 1.135 181 R CA 1.507 57.635 56.100 0.046 0.000 0.967 181 R CB -0.556 29.756 30.300 0.020 0.000 0.861 181 R HN 0.369 nan 8.270 nan 0.000 0.442 182 L N 0.405 121.666 121.223 0.064 0.000 2.027 182 L HA -0.137 4.204 4.340 0.002 0.000 0.206 182 L C 2.056 178.976 176.870 0.084 0.000 1.074 182 L CA 1.543 56.420 54.840 0.061 0.000 0.745 182 L CB -0.671 41.423 42.059 0.059 0.000 0.898 182 L HN 0.060 nan 8.230 nan 0.000 0.433 183 F N -0.280 119.665 119.950 -0.009 0.000 2.154 183 F HA -0.250 4.279 4.527 0.002 0.000 0.301 183 F C 1.991 177.823 175.800 0.052 0.000 1.087 183 F CA 1.747 59.742 58.000 -0.008 0.000 1.274 183 F CB -0.361 38.590 39.000 -0.082 0.000 1.009 183 F HN 0.084 nan 8.300 nan 0.000 0.485 184 L N -0.659 120.530 121.223 -0.057 0.000 2.275 184 L HA -0.179 4.163 4.340 0.002 0.000 0.215 184 L C 2.249 179.074 176.870 -0.074 0.000 1.119 184 L CA 0.476 55.276 54.840 -0.068 0.000 0.790 184 L CB -0.559 41.539 42.059 0.065 0.000 0.919 184 L HN 0.075 nan 8.230 nan 0.000 0.443 185 V N 0.031 119.909 119.914 -0.060 0.000 2.223 185 V HA -0.295 3.827 4.120 0.002 0.000 0.244 185 V C 2.071 178.135 176.094 -0.051 0.000 1.045 185 V CA 2.120 64.396 62.300 -0.040 0.000 1.000 185 V CB -0.605 31.208 31.823 -0.017 0.000 0.635 185 V HN 0.499 nan 8.190 nan 0.000 0.445 186 N N -1.099 117.566 118.700 -0.058 0.000 2.331 186 N HA -0.121 4.620 4.740 0.002 0.000 0.180 186 N C 1.660 177.153 175.510 -0.029 0.000 1.019 186 N CA 1.089 54.122 53.050 -0.028 0.000 0.881 186 N CB -0.456 38.032 38.487 0.002 0.000 0.972 186 N HN 0.626 nan 8.380 nan 0.000 0.435 187 Y N 2.024 122.142 120.300 -0.302 0.000 2.145 187 Y HA -0.165 4.386 4.550 0.002 0.000 0.286 187 Y C 2.239 178.057 175.900 -0.135 0.000 1.145 187 Y CA 1.554 59.462 58.100 -0.319 0.000 1.148 187 Y CB -0.692 37.279 38.460 -0.815 0.000 0.981 187 Y HN -0.025 nan 8.280 nan 0.000 0.507 188 T N 0.726 115.182 114.554 -0.164 0.000 2.708 188 T HA -0.207 4.144 4.350 0.002 0.000 0.266 188 T C 2.135 176.748 174.700 -0.145 0.000 1.037 188 T CA 1.634 63.625 62.100 -0.182 0.000 1.146 188 T CB -0.870 67.945 68.868 -0.088 0.000 0.865 188 T HN 0.475 nan 8.240 nan 0.000 0.435 189 A N 1.264 124.032 122.820 -0.087 0.000 1.908 189 A HA -0.154 4.167 4.320 0.002 0.000 0.218 189 A C 2.561 180.116 177.584 -0.047 0.000 1.181 189 A CA 2.208 54.212 52.037 -0.054 0.000 0.627 189 A CB -1.275 17.707 19.000 -0.029 0.000 0.818 189 A HN 0.488 nan 8.150 nan 0.000 0.445 190 T N 0.381 114.908 114.554 -0.045 0.000 2.737 190 T HA -0.089 4.262 4.350 0.002 0.000 0.265 190 T C 1.779 176.463 174.700 -0.028 0.000 1.038 190 T CA 1.438 63.534 62.100 -0.008 0.000 1.144 190 T CB -0.271 68.645 68.868 0.080 0.000 0.866 190 T HN 0.301 nan 8.240 nan 0.000 0.434 191 I N 2.017 122.526 120.570 -0.102 0.000 2.252 191 I HA -0.098 4.073 4.170 0.002 0.000 0.245 191 I C 2.090 178.224 176.117 0.028 0.000 1.102 191 I CA 1.128 62.398 61.300 -0.050 0.000 1.385 191 I CB -1.314 36.565 38.000 -0.201 0.000 1.064 191 I HN 0.165 nan 8.210 nan 0.000 0.414 192 D N 0.772 121.136 120.400 -0.060 0.000 2.123 192 D HA -0.128 4.513 4.640 0.002 0.000 0.196 192 D C 2.473 178.799 176.300 0.043 0.000 0.992 192 D CA 0.957 54.935 54.000 -0.037 0.000 0.833 192 D CB -0.206 40.552 40.800 -0.070 0.000 0.954 192 D HN 0.124 nan 8.370 nan 0.000 0.455 193 V N 0.951 120.880 119.914 0.024 0.000 2.358 193 V HA -0.199 3.922 4.120 0.002 0.000 0.246 193 V C 2.460 178.590 176.094 0.060 0.000 1.047 193 V CA 1.018 63.336 62.300 0.030 0.000 1.035 193 V CB -0.302 31.523 31.823 0.004 0.000 0.658 193 V HN 0.195 nan 8.190 nan 0.000 0.452 194 I N -1.352 119.256 120.570 0.063 0.000 2.179 194 I HA -0.284 3.888 4.170 0.002 0.000 0.242 194 I C 2.407 178.623 176.117 0.166 0.000 1.088 194 I CA 1.857 63.210 61.300 0.088 0.000 1.357 194 I CB -0.495 37.513 38.000 0.013 0.000 1.051 194 I HN 0.251 nan 8.210 nan 0.000 0.409 195 Y N 0.992 121.291 120.300 -0.001 0.000 2.128 195 Y HA -0.317 4.234 4.550 0.002 0.000 0.284 195 Y C 2.692 178.624 175.900 0.052 0.000 1.154 195 Y CA 2.043 60.142 58.100 -0.002 0.000 1.149 195 Y CB -0.524 37.905 38.460 -0.051 0.000 0.976 195 Y HN 0.239 nan 8.280 nan 0.000 0.505 196 E N -0.036 120.274 120.200 0.184 0.000 2.077 196 E HA -0.288 4.063 4.350 0.002 0.000 0.193 196 E C 2.330 178.981 176.600 0.085 0.000 0.989 196 E CA 1.486 57.951 56.400 0.107 0.000 0.800 196 E CB -0.270 29.470 29.700 0.068 0.000 0.746 196 E HN 0.506 nan 8.360 nan 0.000 0.452 197 M N -0.413 119.238 119.600 0.085 0.000 2.086 197 M HA -0.215 4.267 4.480 0.002 0.000 0.261 197 M C 1.775 178.075 176.300 -0.001 0.000 1.067 197 M CA 1.592 56.912 55.300 0.035 0.000 1.116 197 M CB -0.201 32.408 32.600 0.016 0.000 1.348 197 M HN 0.182 nan 8.290 nan 0.000 0.407 198 Y N 0.580 120.849 120.300 -0.051 0.000 2.165 198 Y HA -0.225 4.326 4.550 0.002 0.000 0.286 198 Y C 2.584 178.456 175.900 -0.047 0.000 1.155 198 Y CA 2.282 60.332 58.100 -0.084 0.000 1.164 198 Y CB -0.987 37.340 38.460 -0.222 0.000 0.978 198 Y HN 0.310 nan 8.280 nan 0.000 0.513 199 T N -0.481 114.131 114.554 0.097 0.000 2.737 199 T HA -0.189 4.163 4.350 0.002 0.000 0.265 199 T C 2.015 176.742 174.700 0.044 0.000 1.038 199 T CA 1.483 63.620 62.100 0.062 0.000 1.144 199 T CB -0.231 68.678 68.868 0.067 0.000 0.866 199 T HN 0.264 nan 8.240 nan 0.000 0.434 200 R N 0.548 121.071 120.500 0.038 0.000 2.081 200 R HA -0.002 4.340 4.340 0.002 0.000 0.235 200 R C 1.972 178.292 176.300 0.033 0.000 1.131 200 R CA 1.319 57.437 56.100 0.029 0.000 0.960 200 R CB -0.151 30.161 30.300 0.020 0.000 0.856 200 R HN 0.262 nan 8.270 nan 0.000 0.436 201 M N 1.062 120.681 119.600 0.033 0.000 2.561 201 M HA 0.038 4.519 4.480 0.002 0.000 0.238 201 M C -0.147 176.257 176.300 0.174 0.000 1.131 201 M CA 0.442 55.793 55.300 0.086 0.000 1.046 201 M CB -0.230 32.416 32.600 0.077 0.000 1.532 201 M HN 0.226 nan 8.290 nan 0.000 0.497 202 N N 0.444 119.201 118.700 0.095 0.000 2.758 202 N HA -0.170 4.571 4.740 0.002 0.000 0.248 202 N C 0.467 175.995 175.510 0.030 0.000 1.076 202 N CA 0.838 53.939 53.050 0.084 0.000 0.696 202 N CB -1.222 37.333 38.487 0.115 0.000 0.979 202 N HN 0.494 nan 8.380 nan 0.000 0.550 203 A N -0.571 122.209 122.820 -0.067 0.000 2.303 203 A HA 0.115 4.436 4.320 0.002 0.000 0.217 203 A C 0.754 178.264 177.584 -0.123 0.000 1.205 203 A CA 0.188 52.020 52.037 -0.341 0.000 0.875 203 A CB 0.374 19.063 19.000 -0.519 0.000 0.910 203 A HN 0.289 nan 8.150 nan 0.000 0.501 204 E N 0.444 120.633 120.200 -0.019 0.000 2.259 204 E HA 0.546 4.898 4.350 0.002 0.000 0.281 204 E C -0.761 175.782 176.600 -0.096 0.000 1.027 204 E CA -0.046 56.320 56.400 -0.057 0.000 0.838 204 E CB 0.415 30.080 29.700 -0.059 0.000 1.066 204 E HN 0.366 nan 8.360 nan 0.000 0.401 205 L N 4.027 125.161 121.223 -0.147 0.000 2.322 205 L HA 0.494 4.836 4.340 0.002 0.000 0.269 205 L C 0.745 177.571 176.870 -0.074 0.000 1.012 205 L CA -0.881 53.934 54.840 -0.042 0.000 0.815 205 L CB 1.586 43.710 42.059 0.109 0.000 1.295 205 L HN 0.571 nan 8.230 nan 0.000 0.438 206 N N -0.052 118.688 118.700 0.067 0.000 2.171 206 N HA 0.039 4.780 4.740 0.002 0.000 0.212 206 N C -0.426 175.170 175.510 0.144 0.000 1.184 206 N CA -0.088 53.031 53.050 0.115 0.000 0.888 206 N CB 0.535 39.072 38.487 0.084 0.000 1.038 206 N HN 0.521 nan 8.380 nan 0.000 0.517 207 Y N 1.258 121.627 120.300 0.115 0.000 2.578 207 Y HA 0.180 4.731 4.550 0.002 0.000 0.339 207 Y C 0.243 176.306 175.900 0.271 0.000 1.231 207 Y CA -0.401 57.791 58.100 0.154 0.000 1.461 207 Y CB 0.482 39.025 38.460 0.138 0.000 1.323 207 Y HN -0.305 nan 8.280 nan 0.000 0.590 208 K N 3.704 124.285 120.400 0.302 0.000 2.118 208 K HA 0.550 4.871 4.320 0.002 0.000 0.267 208 K C -0.389 176.416 176.600 0.341 0.000 0.991 208 K CA -0.861 55.587 56.287 0.269 0.000 0.916 208 K CB 1.930 34.538 32.500 0.180 0.000 1.041 208 K HN 0.724 nan 8.250 nan 0.000 0.455 209 V N 0.000 120.090 119.914 0.294 0.000 2.409 209 V HA 0.000 4.121 4.120 0.002 0.000 0.244 209 V CA 0.000 62.388 62.300 0.146 0.000 1.235 209 V CB 0.000 31.789 31.823 -0.057 0.000 1.184 209 V HN 0.000 nan 8.190 nan 0.000 0.556