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 1p5x_1_A DATA FIRST_RESID 1 DATA SEQUENCE WSAEDKHKEG VNSHLWIVNR AIDIMSRNTT LVKQDRVAQL NEWRTELENG DATA SEQUENCE IYAANYENPY YDNSTFASHF YDPDNGKTYI PFAKQAKETG AKYFKLAGES DATA SEQUENCE YKNKDMKQAF FYLGLSLHYL GDVNQPMHAA NFTNLSYPQG FHSKYENFVD DATA SEQUENCE TIKDNYKVTD GNGYWNWKGT NPEEWIHGAA VVAKQDYSGI VNDNTKDWFV DATA SEQUENCE KAAVSQEYAD KWRAEVTPMT GKRLMDAQRV TAGYIQLWFD TYGDR 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.507 176.519 -0.020 0.000 1.175 1 W CA 0.000 57.171 57.345 -0.290 0.000 1.226 1 W CB 0.000 29.039 29.460 -0.701 0.000 1.126 2 S N 0.764 116.621 115.700 0.263 0.000 2.584 2 S HA 0.668 5.138 4.470 0.001 0.000 0.270 2 S C 0.095 174.933 174.600 0.397 0.000 1.346 2 S CA 0.312 58.678 58.200 0.276 0.000 1.018 2 S CB 1.402 64.708 63.200 0.178 0.000 0.899 2 S HN 1.422 nan 8.310 nan 0.000 0.542 3 A N 1.026 124.098 122.820 0.420 0.000 3.214 3 A HA 0.373 4.693 4.320 0.001 0.000 0.203 3 A C 0.930 178.840 177.584 0.543 0.000 0.960 3 A CA -0.557 51.768 52.037 0.481 0.000 1.113 3 A CB -0.053 19.258 19.000 0.518 0.000 1.280 3 A HN 0.674 nan 8.150 nan 0.000 0.573 4 E N 0.848 121.287 120.200 0.399 0.000 2.077 4 E HA -0.108 4.242 4.350 0.001 0.000 0.193 4 E C 0.135 176.897 176.600 0.270 0.000 0.989 4 E CA 1.066 57.679 56.400 0.355 0.000 0.800 4 E CB 0.226 30.060 29.700 0.224 0.000 0.746 4 E HN 0.703 nan 8.360 nan 0.000 0.452 5 D N -0.285 120.216 120.400 0.169 0.000 2.505 5 D HA 0.091 4.731 4.640 0.001 0.000 0.249 5 D C 0.662 176.871 176.300 -0.151 0.000 1.082 5 D CA -0.332 53.644 54.000 -0.039 0.000 0.839 5 D CB 1.949 42.738 40.800 -0.019 0.000 1.317 5 D HN -0.202 nan 8.370 nan 0.000 0.497 6 K N 1.874 121.908 120.400 -0.609 0.000 2.103 6 K HA -0.154 4.167 4.320 0.001 0.000 0.207 6 K C 0.895 177.167 176.600 -0.547 0.000 1.048 6 K CA 1.431 57.253 56.287 -0.775 0.000 0.930 6 K CB 0.168 31.906 32.500 -1.270 0.000 0.716 6 K HN 0.455 nan 8.250 nan 0.000 0.444 7 H N -0.849 118.166 119.070 -0.092 0.000 2.784 7 H HA 0.274 4.830 4.556 0.000 0.000 0.273 7 H C -0.521 174.804 175.328 -0.005 0.000 1.112 7 H CA -0.105 55.923 56.048 -0.034 0.000 1.162 7 H CB 0.627 30.360 29.762 -0.048 0.000 1.586 7 H HN 0.011 nan 8.280 nan 0.000 0.548 8 K N 1.210 121.656 120.400 0.077 0.000 2.292 8 K HA 0.213 4.533 4.320 0.001 0.000 0.257 8 K C 0.515 177.167 176.600 0.086 0.000 0.940 8 K CA -0.336 55.995 56.287 0.073 0.000 0.811 8 K CB 2.271 34.799 32.500 0.047 0.000 1.120 8 K HN 0.149 nan 8.250 nan 0.000 0.428 9 E N 1.462 121.724 120.200 0.102 0.000 2.208 9 E HA -0.120 4.231 4.350 0.001 0.000 0.193 9 E C 1.869 178.517 176.600 0.079 0.000 0.988 9 E CA 0.787 57.271 56.400 0.140 0.000 0.828 9 E CB 0.038 29.872 29.700 0.224 0.000 0.763 9 E HN 0.933 nan 8.360 nan 0.000 0.478 10 G N 1.725 110.554 108.800 0.048 0.000 2.556 10 G HA2 -0.292 3.668 3.960 0.001 0.000 0.220 10 G HA3 -0.292 3.668 3.960 0.001 0.000 0.220 10 G C 1.534 176.429 174.900 -0.008 0.000 1.156 10 G CA 1.676 46.778 45.100 0.004 0.000 0.766 10 G HN 0.322 nan 8.290 nan 0.000 0.583 11 V N -2.910 117.024 119.914 0.033 0.000 2.988 11 V HA 0.466 4.586 4.120 0.001 0.000 0.356 11 V C -0.194 175.961 176.094 0.102 0.000 1.380 11 V CA -0.552 61.780 62.300 0.053 0.000 1.184 11 V CB 0.300 32.167 31.823 0.073 0.000 1.204 11 V HN 0.185 nan 8.190 nan 0.000 0.530 12 N N 0.385 119.144 118.700 0.099 0.000 2.648 12 N HA 0.341 5.082 4.740 0.001 0.000 0.261 12 N C 0.616 176.201 175.510 0.124 0.000 1.138 12 N CA 0.245 53.393 53.050 0.162 0.000 0.804 12 N CB 1.972 40.571 38.487 0.187 0.000 1.237 12 N HN 0.153 nan 8.380 nan 0.000 0.532 13 S N 1.095 116.823 115.700 0.046 0.000 2.402 13 S HA -0.078 4.392 4.470 0.001 0.000 0.229 13 S C 1.474 176.020 174.600 -0.090 0.000 1.021 13 S CA 0.699 58.837 58.200 -0.103 0.000 0.974 13 S CB -0.170 62.883 63.200 -0.245 0.000 0.800 13 S HN 0.590 nan 8.310 nan 0.000 0.484 14 H N 0.494 119.580 119.070 0.026 0.000 2.321 14 H HA -0.035 4.522 4.556 0.001 0.000 0.300 14 H C 2.220 177.563 175.328 0.026 0.000 1.087 14 H CA 1.457 57.494 56.048 -0.019 0.000 1.319 14 H CB -0.569 29.176 29.762 -0.028 0.000 1.379 14 H HN 0.262 nan 8.280 nan 0.000 0.501 15 L N 0.173 121.525 121.223 0.214 0.000 2.056 15 L HA -0.130 4.210 4.340 0.001 0.000 0.207 15 L C 2.465 179.407 176.870 0.121 0.000 1.078 15 L CA 1.466 56.398 54.840 0.153 0.000 0.749 15 L CB -0.783 41.371 42.059 0.158 0.000 0.901 15 L HN 0.259 nan 8.230 nan 0.000 0.433 16 W N 0.335 121.602 121.300 -0.054 0.000 2.335 16 W HA -0.229 4.431 4.660 0.000 0.000 0.311 16 W C 2.316 178.758 176.519 -0.128 0.000 1.213 16 W CA 2.384 59.672 57.345 -0.095 0.000 1.274 16 W CB -0.179 29.199 29.460 -0.136 0.000 1.148 16 W HN 0.166 nan 8.180 nan 0.000 0.498 17 I N -0.260 120.357 120.570 0.078 0.000 2.163 17 I HA -0.357 3.813 4.170 0.001 0.000 0.243 17 I C 2.187 178.181 176.117 -0.204 0.000 1.085 17 I CA 1.582 62.802 61.300 -0.133 0.000 1.347 17 I CB -1.093 36.826 38.000 -0.135 0.000 1.044 17 I HN -0.164 nan 8.210 nan 0.000 0.408 18 V N 0.974 120.832 119.914 -0.093 0.000 2.343 18 V HA -0.291 3.830 4.120 0.001 0.000 0.247 18 V C 1.984 178.015 176.094 -0.104 0.000 1.051 18 V CA 2.229 64.495 62.300 -0.058 0.000 1.036 18 V CB -0.936 30.895 31.823 0.012 0.000 0.654 18 V HN 0.473 nan 8.190 nan 0.000 0.451 19 N N -0.314 118.294 118.700 -0.152 0.000 2.166 19 N HA -0.149 4.591 4.740 0.001 0.000 0.186 19 N C 1.981 177.325 175.510 -0.277 0.000 1.019 19 N CA 0.799 53.742 53.050 -0.178 0.000 0.856 19 N CB -0.080 38.302 38.487 -0.176 0.000 0.993 19 N HN 0.319 nan 8.380 nan 0.000 0.426 20 R N 0.842 121.054 120.500 -0.480 0.000 2.148 20 R HA 0.052 4.392 4.340 0.001 0.000 0.223 20 R C 2.008 178.125 176.300 -0.305 0.000 1.088 20 R CA 0.636 56.421 56.100 -0.525 0.000 0.985 20 R CB -0.634 29.107 30.300 -0.931 0.000 0.880 20 R HN 0.237 nan 8.270 nan 0.000 0.451 21 A N 1.083 123.764 122.820 -0.231 0.000 1.929 21 A HA -0.043 4.277 4.320 0.001 0.000 0.216 21 A C 2.252 179.816 177.584 -0.033 0.000 1.176 21 A CA 0.837 52.803 52.037 -0.120 0.000 0.628 21 A CB -0.369 18.591 19.000 -0.065 0.000 0.816 21 A HN 0.155 nan 8.150 nan 0.000 0.444 22 I N -0.070 120.479 120.570 -0.034 0.000 2.286 22 I HA -0.222 3.948 4.170 0.001 0.000 0.248 22 I C 1.684 177.797 176.117 -0.008 0.000 1.115 22 I CA 1.320 62.627 61.300 0.012 0.000 1.392 22 I CB -0.409 37.592 38.000 0.002 0.000 1.065 22 I HN 0.223 nan 8.210 nan 0.000 0.418 23 D N 1.010 121.371 120.400 -0.065 0.000 2.144 23 D HA -0.124 4.517 4.640 0.001 0.000 0.199 23 D C 2.244 178.527 176.300 -0.027 0.000 0.984 23 D CA 1.233 55.195 54.000 -0.064 0.000 0.834 23 D CB -0.137 40.592 40.800 -0.118 0.000 0.955 23 D HN 0.322 nan 8.370 nan 0.000 0.465 24 I N 0.316 120.870 120.570 -0.026 0.000 2.179 24 I HA -0.270 3.900 4.170 0.001 0.000 0.242 24 I C 2.419 178.626 176.117 0.151 0.000 1.088 24 I CA 0.885 62.201 61.300 0.027 0.000 1.357 24 I CB -0.190 37.792 38.000 -0.030 0.000 1.051 24 I HN -0.012 nan 8.210 nan 0.000 0.409 25 M N -0.197 119.512 119.600 0.182 0.000 2.117 25 M HA -0.193 4.287 4.480 0.001 0.000 0.262 25 M C 2.460 178.809 176.300 0.081 0.000 1.065 25 M CA 1.667 57.091 55.300 0.207 0.000 1.114 25 M CB -0.393 32.312 32.600 0.175 0.000 1.361 25 M HN 0.125 nan 8.290 nan 0.000 0.408 26 S N -0.093 115.632 115.700 0.042 0.000 2.402 26 S HA -0.040 4.430 4.470 0.001 0.000 0.229 26 S C 1.821 176.428 174.600 0.012 0.000 1.021 26 S CA 0.939 59.144 58.200 0.008 0.000 0.974 26 S CB -0.239 62.956 63.200 -0.008 0.000 0.800 26 S HN 0.425 nan 8.310 nan 0.000 0.484 27 R N 1.388 121.905 120.500 0.029 0.000 2.193 27 R HA 0.101 4.441 4.340 0.001 0.000 0.213 27 R C 0.745 177.073 176.300 0.046 0.000 1.055 27 R CA 0.202 56.320 56.100 0.029 0.000 0.995 27 R CB -0.236 30.081 30.300 0.027 0.000 0.893 27 R HN 0.287 nan 8.270 nan 0.000 0.459 28 N N 1.544 120.289 118.700 0.075 0.000 2.442 28 N HA -0.044 4.697 4.740 0.001 0.000 0.265 28 N C 0.224 175.730 175.510 -0.008 0.000 1.138 28 N CA 0.563 53.652 53.050 0.065 0.000 0.956 28 N CB 1.244 39.788 38.487 0.095 0.000 1.067 28 N HN 0.082 nan 8.380 nan 0.000 0.474 29 T N -1.048 113.501 114.554 -0.008 0.000 3.085 29 T HA 0.040 4.391 4.350 0.001 0.000 0.264 29 T C 1.302 175.980 174.700 -0.037 0.000 1.019 29 T CA 0.254 62.339 62.100 -0.025 0.000 0.910 29 T CB -0.101 68.761 68.868 -0.011 0.000 1.059 29 T HN 0.511 nan 8.240 nan 0.000 0.542 30 T N -1.351 113.174 114.554 -0.049 0.000 2.969 30 T HA 0.356 4.706 4.350 0.001 0.000 0.250 30 T C 1.225 175.863 174.700 -0.103 0.000 1.021 30 T CA -0.041 62.027 62.100 -0.054 0.000 1.003 30 T CB 0.165 69.021 68.868 -0.021 0.000 1.040 30 T HN 0.230 nan 8.240 nan 0.000 0.492 31 L N 0.810 121.921 121.223 -0.187 0.000 2.806 31 L HA 0.585 4.925 4.340 0.001 0.000 0.242 31 L C -0.200 176.489 176.870 -0.302 0.000 1.068 31 L CA 0.155 54.830 54.840 -0.275 0.000 0.923 31 L CB 0.964 42.744 42.059 -0.466 0.000 1.364 31 L HN 0.029 nan 8.230 nan 0.000 0.511 32 V N 2.873 122.594 119.914 -0.322 0.000 2.530 32 V HA 0.246 4.366 4.120 0.001 0.000 0.282 32 V C 0.045 176.042 176.094 -0.161 0.000 1.048 32 V CA -0.694 61.448 62.300 -0.263 0.000 0.997 32 V CB 0.770 32.449 31.823 -0.241 0.000 0.987 32 V HN 0.070 nan 8.190 nan 0.000 0.477 33 K N 4.780 125.090 120.400 -0.149 0.000 2.310 33 K HA 0.213 4.533 4.320 0.001 0.000 0.290 33 K C 1.012 177.536 176.600 -0.128 0.000 1.077 33 K CA -0.217 55.999 56.287 -0.118 0.000 0.922 33 K CB 1.156 33.591 32.500 -0.108 0.000 1.057 33 K HN 0.539 nan 8.250 nan 0.000 0.479 34 Q N 1.088 120.832 119.800 -0.093 0.000 2.368 34 Q HA -0.194 4.146 4.340 0.001 0.000 0.210 34 Q C 1.127 177.076 176.000 -0.084 0.000 0.982 34 Q CA 1.151 56.905 55.803 -0.081 0.000 0.884 34 Q CB -0.070 28.634 28.738 -0.056 0.000 0.933 34 Q HN 0.591 nan 8.270 nan 0.000 0.460 35 D N 0.584 120.933 120.400 -0.085 0.000 2.263 35 D HA -0.130 4.511 4.640 0.001 0.000 0.208 35 D C 1.635 177.872 176.300 -0.106 0.000 0.971 35 D CA 0.799 54.761 54.000 -0.063 0.000 0.867 35 D CB 0.216 40.995 40.800 -0.035 0.000 0.929 35 D HN 0.142 nan 8.370 nan 0.000 0.492 36 R N -0.484 119.869 120.500 -0.245 0.000 2.090 36 R HA -0.009 4.332 4.340 0.001 0.000 0.228 36 R C 2.319 178.474 176.300 -0.240 0.000 1.110 36 R CA 0.924 56.702 56.100 -0.538 0.000 0.973 36 R CB -0.173 29.592 30.300 -0.891 0.000 0.869 36 R HN 0.145 nan 8.270 nan 0.000 0.440 37 V N 1.032 120.872 119.914 -0.123 0.000 2.427 37 V HA -0.187 3.933 4.120 0.001 0.000 0.248 37 V C 2.383 178.467 176.094 -0.016 0.000 1.051 37 V CA 1.840 64.123 62.300 -0.029 0.000 1.048 37 V CB -0.528 31.279 31.823 -0.027 0.000 0.666 37 V HN 0.381 nan 8.190 nan 0.000 0.456 38 A N -0.799 122.002 122.820 -0.031 0.000 1.933 38 A HA -0.278 4.043 4.320 0.001 0.000 0.218 38 A C 2.180 179.755 177.584 -0.015 0.000 1.175 38 A CA 1.858 53.877 52.037 -0.030 0.000 0.628 38 A CB -0.403 18.581 19.000 -0.027 0.000 0.814 38 A HN 0.615 nan 8.150 nan 0.000 0.444 39 Q N -0.559 119.279 119.800 0.063 0.000 2.079 39 Q HA -0.036 4.304 4.340 0.001 0.000 0.200 39 Q C 2.072 178.082 176.000 0.016 0.000 0.974 39 Q CA 1.252 57.156 55.803 0.167 0.000 0.840 39 Q CB -0.285 28.732 28.738 0.466 0.000 0.898 39 Q HN 0.674 nan 8.270 nan 0.000 0.430 40 L N 0.491 121.770 121.223 0.095 0.000 2.042 40 L HA -0.241 4.100 4.340 0.001 0.000 0.210 40 L C 1.788 178.617 176.870 -0.067 0.000 1.076 40 L CA 1.379 56.243 54.840 0.040 0.000 0.749 40 L CB -0.388 41.782 42.059 0.185 0.000 0.893 40 L HN 0.300 nan 8.230 nan 0.000 0.432 41 N N -0.776 117.885 118.700 -0.065 0.000 2.331 41 N HA -0.203 4.537 4.740 0.001 0.000 0.180 41 N C 1.772 177.168 175.510 -0.191 0.000 1.019 41 N CA 0.636 53.627 53.050 -0.099 0.000 0.881 41 N CB 0.078 38.516 38.487 -0.082 0.000 0.972 41 N HN 0.346 nan 8.380 nan 0.000 0.435 42 E N -0.054 119.978 120.200 -0.279 0.000 2.150 42 E HA -0.142 4.209 4.350 0.001 0.000 0.193 42 E C 0.092 176.221 176.600 -0.784 0.000 0.985 42 E CA 0.888 56.964 56.400 -0.540 0.000 0.814 42 E CB 0.101 29.431 29.700 -0.617 0.000 0.752 42 E HN 0.435 nan 8.360 nan 0.000 0.466 43 W N 0.551 121.670 121.300 -0.302 0.000 2.764 43 W HA 0.370 5.030 4.660 0.001 0.000 0.427 43 W C 1.469 177.884 176.519 -0.174 0.000 0.896 43 W CA -0.837 56.345 57.345 -0.273 0.000 2.307 43 W CB 0.309 29.472 29.460 -0.495 0.000 1.192 43 W HN -0.007 nan 8.180 nan 0.000 0.731 44 R N 0.030 120.514 120.500 -0.027 0.000 2.105 44 R HA -0.145 4.195 4.340 0.001 0.000 0.239 44 R C 1.616 177.965 176.300 0.081 0.000 1.135 44 R CA 2.187 58.298 56.100 0.019 0.000 0.967 44 R CB -0.291 29.990 30.300 -0.032 0.000 0.861 44 R HN 0.040 nan 8.270 nan 0.000 0.442 45 T N 0.807 115.397 114.554 0.059 0.000 2.652 45 T HA -0.136 4.215 4.350 0.001 0.000 0.267 45 T C 1.409 176.237 174.700 0.214 0.000 1.039 45 T CA 1.846 64.009 62.100 0.105 0.000 1.153 45 T CB -0.199 68.695 68.868 0.044 0.000 0.863 45 T HN 0.364 nan 8.240 nan 0.000 0.428 46 E N 0.801 121.148 120.200 0.245 0.000 2.106 46 E HA -0.009 4.342 4.350 0.001 0.000 0.192 46 E C 1.978 178.746 176.600 0.280 0.000 0.984 46 E CA 0.350 56.930 56.400 0.299 0.000 0.806 46 E CB -0.514 29.391 29.700 0.341 0.000 0.750 46 E HN 0.265 nan 8.360 nan 0.000 0.458 47 L N 1.243 122.608 121.223 0.237 0.000 2.017 47 L HA -0.180 4.160 4.340 0.001 0.000 0.208 47 L C 1.762 178.694 176.870 0.102 0.000 1.073 47 L CA 1.886 56.821 54.840 0.159 0.000 0.745 47 L CB -0.267 41.890 42.059 0.164 0.000 0.894 47 L HN 0.084 nan 8.230 nan 0.000 0.432 48 E N -0.618 119.672 120.200 0.151 0.000 2.150 48 E HA -0.208 4.142 4.350 0.001 0.000 0.193 48 E C 1.946 178.624 176.600 0.130 0.000 0.985 48 E CA 1.343 57.834 56.400 0.150 0.000 0.814 48 E CB -0.315 29.537 29.700 0.253 0.000 0.752 48 E HN 0.671 nan 8.360 nan 0.000 0.466 49 N N 0.253 119.066 118.700 0.187 0.000 2.120 49 N HA -0.136 4.604 4.740 0.001 0.000 0.188 49 N C 2.057 177.661 175.510 0.157 0.000 1.024 49 N CA 0.801 53.993 53.050 0.238 0.000 0.852 49 N CB -0.156 38.547 38.487 0.359 0.000 1.003 49 N HN 0.134 nan 8.380 nan 0.000 0.424 50 G N 1.300 110.028 108.800 -0.119 0.000 2.402 50 G HA2 -0.170 3.791 3.960 0.001 0.000 0.216 50 G HA3 -0.170 3.791 3.960 0.001 0.000 0.216 50 G C 1.480 176.120 174.900 -0.434 0.000 1.162 50 G CA 0.358 45.004 45.100 -0.757 0.000 0.777 50 G HN 0.194 nan 8.290 nan 0.000 0.539 51 I N -0.827 119.647 120.570 -0.160 0.000 2.286 51 I HA -0.159 4.011 4.170 0.001 0.000 0.248 51 I C 2.434 178.585 176.117 0.057 0.000 1.115 51 I CA 1.108 62.389 61.300 -0.031 0.000 1.392 51 I CB -0.198 37.848 38.000 0.076 0.000 1.065 51 I HN 0.241 nan 8.210 nan 0.000 0.418 52 Y N 1.563 121.846 120.300 -0.028 0.000 2.206 52 Y HA -0.075 4.475 4.550 0.000 0.000 0.292 52 Y C 2.551 178.507 175.900 0.093 0.000 1.123 52 Y CA 1.094 59.233 58.100 0.065 0.000 1.142 52 Y CB -0.372 38.089 38.460 0.001 0.000 1.006 52 Y HN 0.066 nan 8.280 nan 0.000 0.518 53 A N 0.789 123.597 122.820 -0.020 0.000 2.032 53 A HA -0.183 4.137 4.320 0.001 0.000 0.221 53 A C 2.374 179.844 177.584 -0.190 0.000 1.165 53 A CA 1.780 53.784 52.037 -0.054 0.000 0.645 53 A CB -1.465 17.586 19.000 0.085 0.000 0.807 53 A HN 0.625 nan 8.150 nan 0.000 0.453 54 A N 0.059 122.601 122.820 -0.463 0.000 1.978 54 A HA -0.193 4.128 4.320 0.001 0.000 0.220 54 A C 1.669 179.138 177.584 -0.193 0.000 1.170 54 A CA 1.873 53.590 52.037 -0.532 0.000 0.636 54 A CB -0.443 17.712 19.000 -1.407 0.000 0.810 54 A HN 0.521 nan 8.150 nan 0.000 0.448 55 N N -2.276 116.268 118.700 -0.260 0.000 2.270 55 N HA 0.168 4.908 4.740 0.001 0.000 0.198 55 N C -0.139 174.937 175.510 -0.724 0.000 1.117 55 N CA 0.453 53.368 53.050 -0.226 0.000 0.845 55 N CB 0.202 38.582 38.487 -0.178 0.000 0.980 55 N HN 0.634 nan 8.380 nan 0.000 0.486 56 Y N -0.277 119.807 120.300 -0.360 0.000 2.610 56 Y HA 0.255 4.805 4.550 0.000 0.000 0.254 56 Y C 0.122 175.475 175.900 -0.912 0.000 1.110 56 Y CA -0.470 57.337 58.100 -0.488 0.000 1.238 56 Y CB 0.790 39.025 38.460 -0.374 0.000 1.322 56 Y HN -0.023 nan 8.280 nan 0.000 0.547 57 E N -0.811 118.839 120.200 -0.917 0.000 2.430 57 E HA 0.336 4.686 4.350 0.001 0.000 0.279 57 E C -1.564 174.711 176.600 -0.541 0.000 1.003 57 E CA -1.041 54.899 56.400 -0.767 0.000 0.801 57 E CB 1.185 30.777 29.700 -0.181 0.000 1.313 57 E HN 0.041 nan 8.360 nan 0.000 0.459 58 N N 1.163 119.713 118.700 -0.250 0.000 2.503 58 N HA 0.140 4.880 4.740 0.001 0.000 0.267 58 N C -1.608 173.629 175.510 -0.455 0.000 1.214 58 N CA -1.381 51.602 53.050 -0.110 0.000 0.959 58 N CB 0.908 39.412 38.487 0.028 0.000 1.142 58 N HN 0.447 nan 8.380 nan 0.000 0.455 59 P HA -0.024 nan 4.420 nan 0.000 0.255 59 P C 0.215 177.503 177.300 -0.019 0.000 1.248 59 P CA 0.690 63.683 63.100 -0.178 0.000 0.807 59 P CB 0.160 31.805 31.700 -0.092 0.000 1.150 60 Y N 0.632 121.054 120.300 0.202 0.000 2.193 60 Y HA -0.201 4.350 4.550 0.002 0.000 0.285 60 Y C 2.276 178.392 175.900 0.360 0.000 1.166 60 Y CA 1.103 59.359 58.100 0.260 0.000 1.181 60 Y CB -2.136 36.378 38.460 0.090 0.000 0.976 60 Y HN 0.117 nan 8.280 nan 0.000 0.520 61 Y N -0.272 120.053 120.300 0.043 0.000 2.571 61 Y HA 0.309 4.859 4.550 -0.000 0.000 0.275 61 Y C -0.386 175.310 175.900 -0.340 0.000 1.179 61 Y CA -1.785 56.096 58.100 -0.366 0.000 1.242 61 Y CB -1.444 36.490 38.460 -0.875 0.000 1.126 61 Y HN 0.148 nan 8.280 nan 0.000 0.524 62 D N 2.084 122.540 120.400 0.092 0.000 2.802 62 D HA -0.325 4.316 4.640 0.001 0.000 0.229 62 D C -0.384 175.792 176.300 -0.206 0.000 1.203 62 D CA 1.241 55.232 54.000 -0.016 0.000 0.712 62 D CB -1.576 39.249 40.800 0.042 0.000 0.973 62 D HN 0.808 nan 8.370 nan 0.000 0.407 63 N N -0.565 117.988 118.700 -0.246 0.000 2.727 63 N HA -0.280 4.460 4.740 0.001 0.000 0.249 63 N C -0.087 175.079 175.510 -0.574 0.000 1.048 63 N CA 0.626 53.482 53.050 -0.324 0.000 0.714 63 N CB -0.692 37.714 38.487 -0.134 0.000 0.959 63 N HN 0.413 nan 8.380 nan 0.000 0.544 64 S N -3.570 111.365 115.700 -1.274 0.000 3.228 64 S HA -0.244 4.227 4.470 0.001 0.000 0.282 64 S C 1.414 175.859 174.600 -0.257 0.000 1.286 64 S CA 1.534 59.159 58.200 -0.959 0.000 1.066 64 S CB -1.674 61.243 63.200 -0.472 0.000 1.277 64 S HN 0.832 nan 8.310 nan 0.000 0.661 65 T N -2.511 111.921 114.554 -0.204 0.000 3.037 65 T HA 0.342 4.692 4.350 0.001 0.000 0.251 65 T C 0.773 175.704 174.700 0.386 0.000 1.079 65 T CA 0.633 62.801 62.100 0.114 0.000 1.067 65 T CB -0.443 68.430 68.868 0.008 0.000 0.948 65 T HN 0.496 nan 8.240 nan 0.000 0.496 66 F N 0.731 120.693 119.950 0.021 0.000 3.100 66 F HA -0.275 4.253 4.527 0.001 0.000 0.284 66 F C 1.749 177.827 175.800 0.463 0.000 0.875 66 F CA -0.071 57.991 58.000 0.104 0.000 1.039 66 F CB -2.037 36.958 39.000 -0.009 0.000 1.111 66 F HN 0.393 nan 8.300 nan 0.000 0.575 67 A N 0.044 123.127 122.820 0.438 0.000 1.940 67 A HA -0.217 4.104 4.320 0.001 0.000 0.219 67 A C 2.221 180.124 177.584 0.533 0.000 1.176 67 A CA 2.126 54.371 52.037 0.348 0.000 0.631 67 A CB -0.774 18.241 19.000 0.024 0.000 0.814 67 A HN 0.738 nan 8.150 nan 0.000 0.446 68 S N -1.101 114.940 115.700 0.568 0.000 2.555 68 S HA -0.079 4.391 4.470 0.001 0.000 0.230 68 S C 1.205 176.238 174.600 0.722 0.000 0.978 68 S CA 0.744 59.259 58.200 0.526 0.000 0.934 68 S CB -0.837 62.585 63.200 0.371 0.000 0.766 68 S HN 0.776 nan 8.310 nan 0.000 0.533 69 H N -0.384 119.132 119.070 0.743 0.000 2.539 69 H HA 0.324 4.880 4.556 0.000 0.000 0.269 69 H C -0.710 174.895 175.328 0.462 0.000 0.980 69 H CA -0.031 56.419 56.048 0.669 0.000 1.152 69 H CB 0.118 30.252 29.762 0.620 0.000 1.407 69 H HN 0.406 nan 8.280 nan 0.000 0.564 70 F N 0.380 120.683 119.950 0.588 0.000 2.561 70 F HA 0.354 4.882 4.527 0.000 0.000 0.321 70 F C -0.646 175.413 175.800 0.431 0.000 1.065 70 F CA -1.176 57.096 58.000 0.453 0.000 0.934 70 F CB 1.668 40.878 39.000 0.349 0.000 1.215 70 F HN -0.111 nan 8.300 nan 0.000 0.471 71 Y N 1.718 122.238 120.300 0.366 0.000 2.262 71 Y HA 0.222 4.772 4.550 0.000 0.000 0.317 71 Y C -1.730 174.269 175.900 0.166 0.000 1.230 71 Y CA -1.242 57.000 58.100 0.238 0.000 1.166 71 Y CB 0.859 39.440 38.460 0.202 0.000 1.254 71 Y HN 0.601 nan 8.280 nan 0.000 0.405 72 D N 8.862 129.017 120.400 -0.408 0.000 2.347 72 D HA 0.286 4.926 4.640 0.001 0.000 0.235 72 D C -1.822 174.062 176.300 -0.693 0.000 1.149 72 D CA -2.237 51.535 54.000 -0.380 0.000 0.850 72 D CB 2.191 42.869 40.800 -0.203 0.000 1.061 72 D HN 0.381 nan 8.370 nan 0.000 0.487 73 P HA -0.115 nan 4.420 nan 0.000 0.220 73 P C 0.585 177.832 177.300 -0.089 0.000 1.148 73 P CA 0.732 63.630 63.100 -0.337 0.000 0.803 73 P CB 0.660 32.173 31.700 -0.312 0.000 0.782 74 D N 0.212 120.538 120.400 -0.123 0.000 2.183 74 D HA -0.087 4.553 4.640 0.001 0.000 0.203 74 D C 1.280 177.551 176.300 -0.048 0.000 0.969 74 D CA 1.192 55.160 54.000 -0.054 0.000 0.842 74 D CB -0.206 40.555 40.800 -0.065 0.000 0.957 74 D HN 0.412 nan 8.370 nan 0.000 0.484 75 N N -1.453 117.190 118.700 -0.096 0.000 2.166 75 N HA 0.120 4.860 4.740 0.001 0.000 0.213 75 N C 1.242 176.713 175.510 -0.066 0.000 1.222 75 N CA 0.619 53.627 53.050 -0.069 0.000 0.900 75 N CB 0.307 38.749 38.487 -0.076 0.000 1.055 75 N HN 0.015 nan 8.380 nan 0.000 0.515 76 G N 0.244 108.954 108.800 -0.149 0.000 2.198 76 G HA2 -0.318 3.643 3.960 0.001 0.000 0.260 76 G HA3 -0.318 3.643 3.960 0.001 0.000 0.260 76 G C -0.476 174.429 174.900 0.009 0.000 1.025 76 G CA 0.643 45.703 45.100 -0.068 0.000 0.769 76 G HN 0.516 nan 8.290 nan 0.000 0.507 77 K N -0.832 119.511 120.400 -0.095 0.000 2.350 77 K HA 0.712 5.033 4.320 0.001 0.000 0.241 77 K C 0.340 176.963 176.600 0.037 0.000 0.994 77 K CA -0.373 55.908 56.287 -0.009 0.000 0.839 77 K CB 1.911 34.371 32.500 -0.066 0.000 1.244 77 K HN 0.110 nan 8.250 nan 0.000 0.443 78 T N -0.794 113.811 114.554 0.085 0.000 2.888 78 T HA 0.135 4.485 4.350 0.001 0.000 0.283 78 T C 0.857 175.584 174.700 0.044 0.000 1.013 78 T CA -0.268 61.929 62.100 0.162 0.000 0.938 78 T CB 0.179 69.167 68.868 0.201 0.000 1.298 78 T HN 0.608 nan 8.240 nan 0.000 0.580 79 Y N 0.146 120.368 120.300 -0.130 0.000 2.561 79 Y HA 0.498 5.049 4.550 0.001 0.000 0.291 79 Y C 0.273 176.070 175.900 -0.173 0.000 1.141 79 Y CA -0.136 57.837 58.100 -0.211 0.000 1.303 79 Y CB -0.442 37.779 38.460 -0.397 0.000 1.015 79 Y HN 0.254 nan 8.280 nan 0.000 0.547 80 I N 3.218 123.427 120.570 -0.601 0.000 2.362 80 I HA 0.350 4.520 4.170 0.001 0.000 0.289 80 I C -2.409 173.539 176.117 -0.281 0.000 0.994 80 I CA -2.521 58.489 61.300 -0.484 0.000 1.158 80 I CB 1.491 39.147 38.000 -0.573 0.000 1.315 80 I HN -0.141 nan 8.210 nan 0.000 0.451 81 P HA 0.019 nan 4.420 nan 0.000 0.264 81 P C -0.264 176.862 177.300 -0.290 0.000 1.183 81 P CA 0.325 63.165 63.100 -0.434 0.000 0.763 81 P CB 0.045 31.482 31.700 -0.439 0.000 0.807 82 F N -1.122 118.803 119.950 -0.043 0.000 2.935 82 F HA -0.289 4.239 4.527 0.001 0.000 0.317 82 F C 1.061 176.843 175.800 -0.029 0.000 0.699 82 F CA 0.807 58.789 58.000 -0.029 0.000 1.127 82 F CB -2.395 36.587 39.000 -0.031 0.000 1.491 82 F HN 0.343 nan 8.300 nan 0.000 0.337 83 A N 0.031 122.883 122.820 0.054 0.000 2.287 83 A HA 0.601 4.922 4.320 0.001 0.000 0.273 83 A C 0.731 178.353 177.584 0.064 0.000 1.091 83 A CA -0.612 51.447 52.037 0.036 0.000 0.817 83 A CB 0.581 19.552 19.000 -0.048 0.000 1.069 83 A HN 0.065 nan 8.150 nan 0.000 0.492 84 K N 0.713 121.158 120.400 0.076 0.000 2.326 84 K HA 0.262 4.583 4.320 0.001 0.000 0.275 84 K C -0.074 176.608 176.600 0.137 0.000 1.018 84 K CA 0.050 56.390 56.287 0.088 0.000 0.962 84 K CB 0.964 33.504 32.500 0.067 0.000 0.953 84 K HN 0.797 nan 8.250 nan 0.000 0.475 85 Q N -0.048 119.843 119.800 0.151 0.000 2.306 85 Q HA 0.581 4.921 4.340 0.001 0.000 0.269 85 Q C 0.694 176.795 176.000 0.167 0.000 1.053 85 Q CA -0.620 55.333 55.803 0.248 0.000 0.879 85 Q CB 0.593 29.555 28.738 0.373 0.000 1.344 85 Q HN 0.436 nan 8.270 nan 0.000 0.464 86 A N 0.317 123.291 122.820 0.257 0.000 2.019 86 A HA -0.213 4.108 4.320 0.001 0.000 0.219 86 A C 1.906 179.456 177.584 -0.057 0.000 1.164 86 A CA 1.906 54.030 52.037 0.146 0.000 0.644 86 A CB -0.561 18.642 19.000 0.338 0.000 0.805 86 A HN 0.778 nan 8.150 nan 0.000 0.449 87 K N 0.357 120.612 120.400 -0.241 0.000 2.001 87 K HA -0.202 4.118 4.320 0.001 0.000 0.208 87 K C 2.104 178.603 176.600 -0.168 0.000 1.048 87 K CA 1.642 57.716 56.287 -0.356 0.000 0.932 87 K CB -0.261 31.780 32.500 -0.766 0.000 0.715 87 K HN 0.719 nan 8.250 nan 0.000 0.437 88 E N -0.573 119.554 120.200 -0.122 0.000 2.150 88 E HA -0.135 4.215 4.350 0.001 0.000 0.193 88 E C 1.560 178.072 176.600 -0.147 0.000 0.985 88 E CA 1.541 57.885 56.400 -0.094 0.000 0.814 88 E CB -0.258 29.413 29.700 -0.048 0.000 0.752 88 E HN 0.185 nan 8.360 nan 0.000 0.466 89 T N 0.724 115.157 114.554 -0.201 0.000 2.770 89 T HA -0.025 4.326 4.350 0.001 0.000 0.263 89 T C 1.915 176.412 174.700 -0.338 0.000 1.039 89 T CA 1.227 63.116 62.100 -0.352 0.000 1.142 89 T CB -0.465 68.087 68.868 -0.526 0.000 0.868 89 T HN 0.469 nan 8.240 nan 0.000 0.435 90 G N 1.054 109.721 108.800 -0.221 0.000 2.422 90 G HA2 -0.012 3.949 3.960 0.001 0.000 0.218 90 G HA3 -0.012 3.949 3.960 0.001 0.000 0.218 90 G C 1.785 176.788 174.900 0.171 0.000 1.146 90 G CA 0.841 45.999 45.100 0.097 0.000 0.769 90 G HN 0.565 nan 8.290 nan 0.000 0.547 91 A N 0.688 123.540 122.820 0.053 0.000 1.930 91 A HA 0.051 4.372 4.320 0.001 0.000 0.217 91 A C 2.178 179.789 177.584 0.045 0.000 1.175 91 A CA 1.998 54.075 52.037 0.067 0.000 0.627 91 A CB -0.373 18.621 19.000 -0.010 0.000 0.815 91 A HN 0.409 nan 8.150 nan 0.000 0.443 92 K N -1.416 118.908 120.400 -0.127 0.000 2.032 92 K HA -0.205 4.115 4.320 0.001 0.000 0.209 92 K C 1.640 178.050 176.600 -0.317 0.000 1.048 92 K CA 1.921 58.034 56.287 -0.290 0.000 0.927 92 K CB -0.365 31.811 32.500 -0.540 0.000 0.712 92 K HN 0.483 nan 8.250 nan 0.000 0.441 93 Y N -0.489 119.811 120.300 0.001 0.000 2.457 93 Y HA -0.056 4.494 4.550 -0.000 0.000 0.292 93 Y C 1.907 177.827 175.900 0.034 0.000 1.125 93 Y CA 0.493 58.568 58.100 -0.040 0.000 1.254 93 Y CB -0.414 38.067 38.460 0.036 0.000 1.012 93 Y HN 0.125 nan 8.280 nan 0.000 0.555 94 F N 1.134 121.145 119.950 0.101 0.000 2.113 94 F HA -0.170 4.357 4.527 0.000 0.000 0.297 94 F C 2.003 177.869 175.800 0.110 0.000 1.103 94 F CA 1.704 59.764 58.000 0.101 0.000 1.248 94 F CB -0.147 38.924 39.000 0.118 0.000 0.999 94 F HN -0.159 nan 8.300 nan 0.000 0.475 95 K N 0.157 120.742 120.400 0.309 0.000 2.103 95 K HA -0.086 4.234 4.320 0.001 0.000 0.204 95 K C 2.126 178.669 176.600 -0.094 0.000 1.052 95 K CA 1.440 57.813 56.287 0.143 0.000 0.945 95 K CB -0.374 32.221 32.500 0.158 0.000 0.722 95 K HN 0.334 nan 8.250 nan 0.000 0.443 96 L N 0.719 121.871 121.223 -0.119 0.000 2.083 96 L HA -0.187 4.154 4.340 0.001 0.000 0.209 96 L C 2.570 179.382 176.870 -0.097 0.000 1.083 96 L CA 0.999 55.719 54.840 -0.199 0.000 0.752 96 L CB -0.502 41.260 42.059 -0.495 0.000 0.899 96 L HN 0.217 nan 8.230 nan 0.000 0.433 97 A N 0.117 122.912 122.820 -0.041 0.000 1.877 97 A HA -0.135 4.185 4.320 0.001 0.000 0.216 97 A C 2.385 179.935 177.584 -0.057 0.000 1.186 97 A CA 1.739 53.797 52.037 0.034 0.000 0.620 97 A CB -1.247 17.671 19.000 -0.137 0.000 0.822 97 A HN 0.439 nan 8.150 nan 0.000 0.443 98 G N -0.372 108.112 108.800 -0.525 0.000 2.418 98 G HA2 -0.205 3.755 3.960 0.001 0.000 0.217 98 G HA3 -0.205 3.755 3.960 0.001 0.000 0.217 98 G C 1.404 175.835 174.900 -0.782 0.000 1.158 98 G CA 0.972 45.110 45.100 -1.604 0.000 0.771 98 G HN 0.670 nan 8.290 nan 0.000 0.545 99 E N 0.605 120.539 120.200 -0.444 0.000 2.077 99 E HA -0.097 4.253 4.350 0.001 0.000 0.193 99 E C 2.870 179.420 176.600 -0.084 0.000 0.989 99 E CA 1.210 57.512 56.400 -0.163 0.000 0.800 99 E CB -0.144 29.505 29.700 -0.085 0.000 0.746 99 E HN 0.362 nan 8.360 nan 0.000 0.452 100 S N 0.346 116.020 115.700 -0.043 0.000 2.368 100 S HA -0.168 4.303 4.470 0.001 0.000 0.224 100 S C 1.736 176.327 174.600 -0.014 0.000 1.029 100 S CA 0.883 59.089 58.200 0.009 0.000 0.988 100 S CB -0.350 62.900 63.200 0.082 0.000 0.838 100 S HN 0.334 nan 8.310 nan 0.000 0.462 101 Y N 2.478 122.675 120.300 -0.171 0.000 2.165 101 Y HA -0.142 4.408 4.550 0.000 0.000 0.286 101 Y C 2.019 177.837 175.900 -0.136 0.000 1.155 101 Y CA 1.540 59.531 58.100 -0.183 0.000 1.164 101 Y CB -0.208 38.049 38.460 -0.338 0.000 0.978 101 Y HN 0.120 nan 8.280 nan 0.000 0.513 102 K N -0.354 120.001 120.400 -0.074 0.000 2.211 102 K HA -0.115 4.205 4.320 0.001 0.000 0.203 102 K C 0.969 177.508 176.600 -0.103 0.000 1.050 102 K CA 1.104 57.339 56.287 -0.087 0.000 0.945 102 K CB -0.129 32.370 32.500 -0.001 0.000 0.732 102 K HN 0.321 nan 8.250 nan 0.000 0.451 103 N N 0.907 119.555 118.700 -0.086 0.000 2.314 103 N HA 0.007 4.747 4.740 0.001 0.000 0.200 103 N C -0.394 175.065 175.510 -0.086 0.000 1.135 103 N CA 0.280 53.290 53.050 -0.066 0.000 0.835 103 N CB 0.705 39.170 38.487 -0.036 0.000 0.989 103 N HN -0.060 nan 8.380 nan 0.000 0.478 104 K N -0.018 120.295 120.400 -0.146 0.000 3.274 104 K HA -0.175 4.146 4.320 0.001 0.000 0.300 104 K C -0.503 176.022 176.600 -0.124 0.000 1.230 104 K CA 0.559 56.754 56.287 -0.155 0.000 0.884 104 K CB -1.476 30.964 32.500 -0.100 0.000 1.242 104 K HN 0.182 nan 8.250 nan 0.000 0.467 105 D N 0.618 120.954 120.400 -0.107 0.000 2.522 105 D HA 0.093 4.733 4.640 0.001 0.000 0.218 105 D C 1.110 177.313 176.300 -0.163 0.000 1.149 105 D CA -0.170 53.767 54.000 -0.105 0.000 0.981 105 D CB 0.328 41.097 40.800 -0.052 0.000 1.041 105 D HN -0.006 nan 8.370 nan 0.000 0.518 106 M N 1.955 121.363 119.600 -0.320 0.000 2.159 106 M HA -0.133 4.348 4.480 0.001 0.000 0.263 106 M C 1.749 177.763 176.300 -0.476 0.000 1.063 106 M CA 1.184 56.156 55.300 -0.547 0.000 1.110 106 M CB -0.561 31.193 32.600 -1.410 0.000 1.374 106 M HN 0.288 nan 8.290 nan 0.000 0.411 107 K N -0.067 120.083 120.400 -0.417 0.000 2.026 107 K HA -0.218 4.102 4.320 0.001 0.000 0.208 107 K C 2.156 178.734 176.600 -0.037 0.000 1.048 107 K CA 1.520 57.741 56.287 -0.110 0.000 0.929 107 K CB -0.205 32.279 32.500 -0.027 0.000 0.713 107 K HN 0.236 nan 8.250 nan 0.000 0.439 108 Q N 0.680 120.429 119.800 -0.085 0.000 2.079 108 Q HA -0.099 4.242 4.340 0.001 0.000 0.200 108 Q C 1.883 177.866 176.000 -0.027 0.000 0.974 108 Q CA 1.708 57.452 55.803 -0.099 0.000 0.840 108 Q CB -0.176 28.541 28.738 -0.035 0.000 0.898 108 Q HN 0.316 nan 8.270 nan 0.000 0.430 109 A N -0.361 122.447 122.820 -0.020 0.000 1.865 109 A HA -0.176 4.145 4.320 0.001 0.000 0.217 109 A C 1.823 179.228 177.584 -0.298 0.000 1.191 109 A CA 1.662 53.648 52.037 -0.085 0.000 0.623 109 A CB -1.025 17.912 19.000 -0.105 0.000 0.826 109 A HN 0.502 nan 8.150 nan 0.000 0.444 110 F N -1.763 118.140 119.950 -0.079 0.000 2.407 110 F HA 0.025 4.552 4.527 0.000 0.000 0.299 110 F C 1.869 177.620 175.800 -0.082 0.000 1.097 110 F CA 0.846 58.773 58.000 -0.121 0.000 1.422 110 F CB -0.459 38.544 39.000 0.004 0.000 1.067 110 F HN 0.365 nan 8.300 nan 0.000 0.539 111 F N -0.339 119.575 119.950 -0.060 0.000 2.084 111 F HA -0.233 4.294 4.527 0.001 0.000 0.296 111 F C 2.113 177.798 175.800 -0.192 0.000 1.111 111 F CA 1.592 59.500 58.000 -0.153 0.000 1.224 111 F CB -0.858 37.970 39.000 -0.288 0.000 0.991 111 F HN -0.108 nan 8.300 nan 0.000 0.471 112 Y N 0.069 120.300 120.300 -0.115 0.000 2.274 112 Y HA -0.161 4.389 4.550 -0.000 0.000 0.290 112 Y C 2.246 177.964 175.900 -0.304 0.000 1.145 112 Y CA 1.228 59.196 58.100 -0.221 0.000 1.203 112 Y CB -1.153 37.327 38.460 0.033 0.000 0.984 112 Y HN 0.207 nan 8.280 nan 0.000 0.533 113 L N -0.163 120.899 121.223 -0.267 0.000 2.093 113 L HA -0.018 4.322 4.340 0.001 0.000 0.208 113 L C 2.411 179.119 176.870 -0.270 0.000 1.085 113 L CA 2.097 56.647 54.840 -0.484 0.000 0.755 113 L CB -1.185 40.294 42.059 -0.968 0.000 0.904 113 L HN 0.164 nan 8.230 nan 0.000 0.435 114 G N -0.405 108.246 108.800 -0.249 0.000 2.440 114 G HA2 -0.247 3.714 3.960 0.001 0.000 0.218 114 G HA3 -0.247 3.714 3.960 0.001 0.000 0.218 114 G C 1.617 176.372 174.900 -0.242 0.000 1.154 114 G CA 1.138 46.118 45.100 -0.199 0.000 0.767 114 G HN 0.432 nan 8.290 nan 0.000 0.552 115 L N 0.371 121.349 121.223 -0.408 0.000 2.017 115 L HA -0.078 4.262 4.340 0.001 0.000 0.208 115 L C 3.123 179.989 176.870 -0.006 0.000 1.073 115 L CA 1.336 55.921 54.840 -0.424 0.000 0.745 115 L CB -0.464 41.129 42.059 -0.777 0.000 0.894 115 L HN 0.338 nan 8.230 nan 0.000 0.432 116 S N 0.030 115.811 115.700 0.136 0.000 2.370 116 S HA -0.159 4.312 4.470 0.001 0.000 0.226 116 S C 1.987 176.769 174.600 0.303 0.000 1.033 116 S CA 1.248 59.668 58.200 0.365 0.000 1.011 116 S CB -0.235 63.193 63.200 0.380 0.000 0.852 116 S HN 0.293 nan 8.310 nan 0.000 0.457 117 L N 0.246 121.571 121.223 0.171 0.000 2.131 117 L HA -0.099 4.241 4.340 0.001 0.000 0.210 117 L C 2.446 179.357 176.870 0.068 0.000 1.092 117 L CA 1.763 56.676 54.840 0.121 0.000 0.759 117 L CB -0.720 41.386 42.059 0.078 0.000 0.903 117 L HN 0.507 nan 8.230 nan 0.000 0.435 118 H N -0.713 118.283 119.070 -0.123 0.000 2.293 118 H HA -0.230 4.327 4.556 0.001 0.000 0.300 118 H C 2.203 177.373 175.328 -0.263 0.000 1.082 118 H CA 2.115 57.973 56.048 -0.318 0.000 1.308 118 H CB -0.080 29.291 29.762 -0.650 0.000 1.375 118 H HN 0.170 nan 8.280 nan 0.000 0.495 119 Y N -0.302 120.082 120.300 0.140 0.000 2.181 119 Y HA -0.186 4.364 4.550 0.000 0.000 0.288 119 Y C 2.496 178.431 175.900 0.059 0.000 1.146 119 Y CA 1.153 59.311 58.100 0.098 0.000 1.164 119 Y CB -0.598 37.914 38.460 0.085 0.000 0.982 119 Y HN 0.292 nan 8.280 nan 0.000 0.515 120 L N 0.055 121.356 121.223 0.131 0.000 2.046 120 L HA -0.059 4.281 4.340 0.001 0.000 0.208 120 L C 2.360 179.268 176.870 0.064 0.000 1.077 120 L CA 2.210 57.040 54.840 -0.017 0.000 0.747 120 L CB -1.193 40.665 42.059 -0.335 0.000 0.896 120 L HN 0.177 nan 8.230 nan 0.000 0.432 121 G N -1.112 107.749 108.800 0.103 0.000 2.421 121 G HA2 -0.281 3.680 3.960 0.001 0.000 0.216 121 G HA3 -0.281 3.680 3.960 0.001 0.000 0.216 121 G C 1.326 176.419 174.900 0.321 0.000 1.171 121 G CA 0.809 46.032 45.100 0.206 0.000 0.775 121 G HN 0.415 nan 8.290 nan 0.000 0.543 122 D N 0.332 120.847 120.400 0.192 0.000 2.123 122 D HA -0.138 4.502 4.640 0.001 0.000 0.196 122 D C 2.909 179.142 176.300 -0.111 0.000 0.992 122 D CA 1.623 55.552 54.000 -0.118 0.000 0.833 122 D CB -0.415 40.316 40.800 -0.114 0.000 0.954 122 D HN 0.331 nan 8.370 nan 0.000 0.455 123 V N -1.129 118.840 119.914 0.092 0.000 3.241 123 V HA -0.092 4.029 4.120 0.001 0.000 0.269 123 V C 1.241 177.416 176.094 0.135 0.000 1.151 123 V CA 1.286 63.672 62.300 0.144 0.000 1.158 123 V CB -0.895 31.054 31.823 0.210 0.000 0.764 123 V HN -0.035 nan 8.190 nan 0.000 0.508 124 N N -0.095 118.712 118.700 0.177 0.000 2.467 124 N HA 0.019 4.759 4.740 0.001 0.000 0.184 124 N C 0.931 176.593 175.510 0.253 0.000 1.106 124 N CA 0.183 53.388 53.050 0.258 0.000 0.892 124 N CB -0.015 38.675 38.487 0.338 0.000 0.969 124 N HN 0.439 nan 8.380 nan 0.000 0.454 125 Q N 0.907 120.647 119.800 -0.099 0.000 2.349 125 Q HA 0.156 4.496 4.340 0.001 0.000 0.254 125 Q C -1.889 173.995 176.000 -0.194 0.000 0.980 125 Q CA -1.971 53.481 55.803 -0.585 0.000 0.924 125 Q CB 1.276 29.215 28.738 -1.331 0.000 1.209 125 Q HN 0.122 nan 8.270 nan 0.000 0.445 126 P HA -0.220 nan 4.420 nan 0.000 0.218 126 P C 1.075 178.419 177.300 0.073 0.000 1.154 126 P CA 1.823 64.941 63.100 0.030 0.000 0.872 126 P CB 0.129 31.852 31.700 0.037 0.000 0.790 127 M N -2.524 117.064 119.600 -0.021 0.000 2.159 127 M HA -0.179 4.301 4.480 0.001 0.000 0.263 127 M C 2.150 178.535 176.300 0.141 0.000 1.063 127 M CA 1.552 56.897 55.300 0.075 0.000 1.110 127 M CB -0.872 31.625 32.600 -0.172 0.000 1.374 127 M HN 0.132 nan 8.290 nan 0.000 0.411 128 H N -0.728 118.287 119.070 -0.093 0.000 2.495 128 H HA 0.079 4.635 4.556 0.000 0.000 0.287 128 H C 1.808 177.173 175.328 0.060 0.000 1.033 128 H CA 1.217 57.156 56.048 -0.182 0.000 1.307 128 H CB 0.261 29.768 29.762 -0.424 0.000 1.401 128 H HN 0.388 nan 8.280 nan 0.000 0.555 129 A N 0.278 123.176 122.820 0.130 0.000 2.275 129 A HA 0.362 4.683 4.320 0.001 0.000 0.212 129 A C 1.900 179.463 177.584 -0.034 0.000 1.201 129 A CA 0.704 52.788 52.037 0.079 0.000 0.843 129 A CB 0.148 19.183 19.000 0.057 0.000 0.873 129 A HN 0.330 nan 8.150 nan 0.000 0.492 130 A N -0.928 121.851 122.820 -0.070 0.000 2.545 130 A HA 0.401 4.722 4.320 0.001 0.000 0.263 130 A C 0.467 178.008 177.584 -0.071 0.000 1.202 130 A CA 0.178 52.056 52.037 -0.264 0.000 0.959 130 A CB -0.542 17.907 19.000 -0.919 0.000 1.124 130 A HN 0.485 nan 8.150 nan 0.000 0.543 131 N N -1.251 117.537 118.700 0.147 0.000 2.740 131 N HA -0.210 4.531 4.740 0.001 0.000 0.248 131 N C -0.629 174.917 175.510 0.060 0.000 1.062 131 N CA 0.602 53.738 53.050 0.143 0.000 0.704 131 N CB -1.303 37.217 38.487 0.055 0.000 0.968 131 N HN 0.559 nan 8.380 nan 0.000 0.547 132 F N 1.823 121.806 119.950 0.055 0.000 2.308 132 F HA 0.349 4.877 4.527 0.001 0.000 0.370 132 F C 1.000 176.888 175.800 0.146 0.000 1.100 132 F CA -0.326 57.712 58.000 0.064 0.000 1.108 132 F CB 0.447 39.550 39.000 0.171 0.000 1.293 132 F HN 0.065 nan 8.300 nan 0.000 0.478 133 T N 0.994 115.274 114.554 -0.456 0.000 2.880 133 T HA 0.183 4.533 4.350 0.001 0.000 0.279 133 T C 1.079 175.460 174.700 -0.531 0.000 0.990 133 T CA -0.667 61.113 62.100 -0.534 0.000 0.938 133 T CB 0.956 69.242 68.868 -0.970 0.000 1.206 133 T HN 0.668 nan 8.240 nan 0.000 0.573 134 N N -0.710 117.676 118.700 -0.524 0.000 2.571 134 N HA 0.045 4.786 4.740 0.001 0.000 0.189 134 N C 1.198 176.549 175.510 -0.265 0.000 1.154 134 N CA 0.173 53.033 53.050 -0.317 0.000 0.907 134 N CB -0.150 38.165 38.487 -0.286 0.000 0.977 134 N HN 0.533 nan 8.380 nan 0.000 0.449 135 L N -0.334 120.686 121.223 -0.337 0.000 2.664 135 L HA 0.202 4.542 4.340 0.001 0.000 0.233 135 L C 0.416 177.133 176.870 -0.256 0.000 1.113 135 L CA -0.132 54.568 54.840 -0.233 0.000 0.896 135 L CB 0.472 42.415 42.059 -0.193 0.000 1.163 135 L HN -0.060 nan 8.230 nan 0.000 0.497 136 S N -0.613 114.810 115.700 -0.463 0.000 2.592 136 S HA 0.142 4.612 4.470 0.001 0.000 0.271 136 S C -0.525 173.891 174.600 -0.307 0.000 1.326 136 S CA -0.281 57.622 58.200 -0.494 0.000 1.024 136 S CB 0.650 63.235 63.200 -1.024 0.000 0.921 136 S HN 0.071 nan 8.310 nan 0.000 0.527 137 Y N 3.518 123.723 120.300 -0.160 0.000 2.465 137 Y HA 0.290 4.840 4.550 0.000 0.000 0.331 137 Y C -2.445 173.551 175.900 0.161 0.000 1.102 137 Y CA -2.049 56.048 58.100 -0.006 0.000 1.358 137 Y CB 0.227 38.691 38.460 0.005 0.000 1.213 137 Y HN 0.373 nan 8.280 nan 0.000 0.525 138 P HA 0.116 nan 4.420 nan 0.000 0.282 138 P C -1.545 175.692 177.300 -0.105 0.000 1.262 138 P CA -0.526 62.216 63.100 -0.596 0.000 0.773 138 P CB 0.683 32.096 31.700 -0.478 0.000 0.879 139 Q N 2.347 122.137 119.800 -0.017 0.000 2.330 139 Q HA 0.365 4.706 4.340 0.001 0.000 0.279 139 Q C 1.116 177.189 176.000 0.123 0.000 1.024 139 Q CA 0.538 56.350 55.803 0.014 0.000 0.900 139 Q CB -0.307 28.446 28.738 0.026 0.000 1.221 139 Q HN 0.752 nan 8.270 nan 0.000 0.396 140 G N 1.751 110.598 108.800 0.078 0.000 2.234 140 G HA2 -0.351 3.610 3.960 0.001 0.000 0.235 140 G HA3 -0.351 3.610 3.960 0.001 0.000 0.235 140 G C 0.325 175.289 174.900 0.108 0.000 0.997 140 G CA 0.110 45.307 45.100 0.163 0.000 0.623 140 G HN 0.635 nan 8.290 nan 0.000 0.514 141 F N 1.411 121.128 119.950 -0.388 0.000 2.171 141 F HA 0.065 4.592 4.527 0.000 0.000 0.300 141 F C 2.128 177.746 175.800 -0.303 0.000 1.090 141 F CA 2.173 59.583 58.000 -0.983 0.000 1.293 141 F CB -0.643 37.707 39.000 -1.084 0.000 1.013 141 F HN 0.477 nan 8.300 nan 0.000 0.486 142 H N -0.615 118.350 119.070 -0.176 0.000 2.290 142 H HA -0.174 4.383 4.556 0.001 0.000 0.298 142 H C 2.558 177.831 175.328 -0.092 0.000 1.087 142 H CA 2.173 58.147 56.048 -0.125 0.000 1.291 142 H CB -0.110 29.638 29.762 -0.023 0.000 1.369 142 H HN 0.331 nan 8.280 nan 0.000 0.492 143 S N 0.034 115.833 115.700 0.166 0.000 2.383 143 S HA -0.121 4.349 4.470 0.001 0.000 0.227 143 S C 1.955 176.638 174.600 0.138 0.000 1.026 143 S CA 1.114 59.397 58.200 0.139 0.000 0.981 143 S CB -0.111 63.135 63.200 0.076 0.000 0.818 143 S HN 0.422 nan 8.310 nan 0.000 0.472 144 K N -0.157 120.322 120.400 0.132 0.000 2.148 144 K HA -0.038 4.283 4.320 0.001 0.000 0.204 144 K C 2.023 178.805 176.600 0.302 0.000 1.050 144 K CA 1.303 57.744 56.287 0.257 0.000 0.942 144 K CB -0.355 32.392 32.500 0.412 0.000 0.724 144 K HN 0.529 nan 8.250 nan 0.000 0.446 145 Y N 2.467 122.706 120.300 -0.102 0.000 2.114 145 Y HA -0.188 4.363 4.550 0.000 0.000 0.284 145 Y C 1.731 177.714 175.900 0.137 0.000 1.143 145 Y CA 1.572 59.645 58.100 -0.045 0.000 1.135 145 Y CB -0.110 37.983 38.460 -0.613 0.000 0.980 145 Y HN 0.045 nan 8.280 nan 0.000 0.499 146 E N -0.011 120.143 120.200 -0.076 0.000 2.204 146 E HA -0.211 4.140 4.350 0.001 0.000 0.195 146 E C 1.874 178.465 176.600 -0.015 0.000 0.990 146 E CA 1.230 57.575 56.400 -0.091 0.000 0.821 146 E CB -0.304 29.442 29.700 0.076 0.000 0.750 146 E HN 0.681 nan 8.360 nan 0.000 0.477 147 N N 0.060 118.811 118.700 0.084 0.000 2.142 147 N HA -0.141 4.600 4.740 0.001 0.000 0.186 147 N C 1.723 177.292 175.510 0.099 0.000 1.023 147 N CA 0.621 53.738 53.050 0.111 0.000 0.852 147 N CB -0.141 38.453 38.487 0.177 0.000 0.998 147 N HN 0.063 nan 8.380 nan 0.000 0.424 148 F N 2.095 122.053 119.950 0.014 0.000 2.134 148 F HA -0.115 4.412 4.527 0.000 0.000 0.299 148 F C 1.983 177.708 175.800 -0.126 0.000 1.097 148 F CA 0.813 58.799 58.000 -0.023 0.000 1.264 148 F CB -0.552 38.480 39.000 0.054 0.000 1.001 148 F HN -0.234 nan 8.300 nan 0.000 0.479 149 V N 0.775 120.426 119.914 -0.439 0.000 2.324 149 V HA -0.349 3.772 4.120 0.001 0.000 0.250 149 V C 2.171 177.964 176.094 -0.502 0.000 1.060 149 V CA 2.323 64.290 62.300 -0.554 0.000 1.042 149 V CB -0.779 30.824 31.823 -0.368 0.000 0.650 149 V HN 0.324 nan 8.190 nan 0.000 0.450 150 D N 0.165 120.359 120.400 -0.342 0.000 2.218 150 D HA -0.134 4.506 4.640 0.001 0.000 0.204 150 D C 2.322 178.429 176.300 -0.321 0.000 0.976 150 D CA 1.941 55.757 54.000 -0.307 0.000 0.853 150 D CB -0.146 40.561 40.800 -0.155 0.000 0.939 150 D HN 0.678 nan 8.370 nan 0.000 0.481 151 T N -1.225 113.128 114.554 -0.335 0.000 3.055 151 T HA -0.034 4.317 4.350 0.001 0.000 0.265 151 T C 1.984 176.485 174.700 -0.332 0.000 1.111 151 T CA 0.450 62.385 62.100 -0.275 0.000 1.118 151 T CB -0.240 68.520 68.868 -0.181 0.000 0.909 151 T HN 0.396 nan 8.240 nan 0.000 0.501 152 I N -1.876 118.413 120.570 -0.468 0.000 4.327 152 I HA 0.383 4.554 4.170 0.001 0.000 0.331 152 I C 1.999 177.948 176.117 -0.280 0.000 1.348 152 I CA -0.595 60.502 61.300 -0.339 0.000 1.152 152 I CB 0.055 37.861 38.000 -0.324 0.000 1.151 152 I HN 0.033 nan 8.210 nan 0.000 0.410 153 K N 1.168 121.286 120.400 -0.470 0.000 2.113 153 K HA -0.215 4.105 4.320 0.001 0.000 0.208 153 K C 1.056 177.298 176.600 -0.597 0.000 1.047 153 K CA 2.126 57.994 56.287 -0.698 0.000 0.928 153 K CB -0.663 31.025 32.500 -1.353 0.000 0.716 153 K HN 0.266 nan 8.250 nan 0.000 0.446 154 D N 1.048 121.192 120.400 -0.427 0.000 2.311 154 D HA -0.090 4.550 4.640 0.001 0.000 0.212 154 D C 1.052 177.283 176.300 -0.116 0.000 0.972 154 D CA 0.644 54.595 54.000 -0.082 0.000 0.887 154 D CB -0.135 40.634 40.800 -0.052 0.000 0.915 154 D HN 0.350 nan 8.370 nan 0.000 0.497 155 N N -0.124 118.358 118.700 -0.364 0.000 2.461 155 N HA -0.084 4.656 4.740 0.001 0.000 0.188 155 N C 0.005 174.966 175.510 -0.915 0.000 1.134 155 N CA 0.331 52.991 53.050 -0.650 0.000 0.878 155 N CB 0.234 38.194 38.487 -0.879 0.000 0.972 155 N HN 0.343 nan 8.380 nan 0.000 0.456 156 Y N 0.619 120.938 120.300 0.032 0.000 2.634 156 Y HA 0.340 4.890 4.550 0.000 0.000 0.292 156 Y C 0.010 176.027 175.900 0.196 0.000 0.996 156 Y CA -0.687 57.458 58.100 0.075 0.000 1.165 156 Y CB 0.050 38.521 38.460 0.018 0.000 1.194 156 Y HN -0.324 nan 8.280 nan 0.000 0.585 157 K N 0.757 121.294 120.400 0.228 0.000 2.270 157 K HA 0.380 4.700 4.320 0.001 0.000 0.276 157 K C -0.249 176.364 176.600 0.022 0.000 1.023 157 K CA -0.504 55.861 56.287 0.131 0.000 0.955 157 K CB 1.484 34.020 32.500 0.060 0.000 0.975 157 K HN -0.045 nan 8.250 nan 0.000 0.471 158 V N 2.880 122.759 119.914 -0.059 0.000 2.488 158 V HA 0.024 4.144 4.120 0.001 0.000 0.277 158 V C 1.076 177.125 176.094 -0.076 0.000 1.046 158 V CA -0.014 62.243 62.300 -0.072 0.000 0.986 158 V CB 1.024 32.768 31.823 -0.131 0.000 0.989 158 V HN 0.994 nan 8.190 nan 0.000 0.475 159 T N -0.555 113.970 114.554 -0.048 0.000 3.215 159 T HA 0.292 4.642 4.350 0.001 0.000 0.271 159 T C -0.067 174.617 174.700 -0.027 0.000 1.012 159 T CA -0.397 61.679 62.100 -0.040 0.000 0.899 159 T CB -0.419 68.432 68.868 -0.027 0.000 1.089 159 T HN 0.777 nan 8.240 nan 0.000 0.552 160 D N -0.618 119.764 120.400 -0.031 0.000 2.553 160 D HA 0.550 5.190 4.640 0.001 0.000 0.249 160 D C 0.847 177.151 176.300 0.007 0.000 1.062 160 D CA -0.943 53.052 54.000 -0.007 0.000 1.085 160 D CB 0.528 41.326 40.800 -0.004 0.000 1.350 160 D HN -0.023 nan 8.370 nan 0.000 0.575 161 G N -1.071 107.763 108.800 0.056 0.000 3.609 161 G HA2 0.111 4.071 3.960 0.001 0.000 0.280 161 G HA3 0.111 4.071 3.960 0.001 0.000 0.280 161 G C -0.518 174.518 174.900 0.226 0.000 1.155 161 G CA -0.592 44.589 45.100 0.135 0.000 0.876 161 G HN 0.431 nan 8.290 nan 0.000 0.535 162 N N 0.956 119.692 118.700 0.061 0.000 2.767 162 N HA 0.438 5.179 4.740 0.001 0.000 0.238 162 N C 0.737 175.986 175.510 -0.436 0.000 1.083 162 N CA -0.321 52.712 53.050 -0.029 0.000 0.964 162 N CB 1.462 39.935 38.487 -0.023 0.000 1.252 162 N HN 0.200 nan 8.380 nan 0.000 0.512 163 G N 0.297 108.524 108.800 -0.955 0.000 2.528 163 G HA2 0.142 4.103 3.960 0.001 0.000 0.289 163 G HA3 0.142 4.103 3.960 0.001 0.000 0.289 163 G C -0.652 173.391 174.900 -1.430 0.000 1.192 163 G CA -0.360 43.870 45.100 -1.450 0.000 0.921 163 G HN 0.426 nan 8.290 nan 0.000 0.512 164 Y N 0.495 120.315 120.300 -0.800 0.000 2.623 164 Y HA 0.210 4.761 4.550 0.000 0.000 0.341 164 Y C 0.190 176.035 175.900 -0.092 0.000 1.292 164 Y CA -1.608 56.214 58.100 -0.463 0.000 1.840 164 Y CB -0.790 37.286 38.460 -0.640 0.000 1.865 164 Y HN 0.360 nan 8.280 nan 0.000 0.440 165 W N 1.931 123.455 121.300 0.375 0.000 2.264 165 W HA 0.126 4.786 4.660 0.000 0.000 0.331 165 W C 0.841 177.613 176.519 0.421 0.000 1.364 165 W CA -0.465 57.112 57.345 0.387 0.000 1.253 165 W CB 0.085 29.695 29.460 0.250 0.000 1.215 165 W HN 0.566 nan 8.180 nan 0.000 0.561 166 N N 1.125 120.289 118.700 0.773 0.000 2.721 166 N HA -0.302 4.438 4.740 0.001 0.000 0.249 166 N C 0.633 176.351 175.510 0.347 0.000 1.072 166 N CA 0.502 53.906 53.050 0.590 0.000 0.710 166 N CB -1.052 37.669 38.487 0.389 0.000 0.993 166 N HN 0.683 nan 8.380 nan 0.000 0.547 167 W N 0.814 122.048 121.300 -0.110 0.000 2.318 167 W HA -0.067 4.594 4.660 0.000 0.000 0.313 167 W C 1.004 177.164 176.519 -0.598 0.000 1.221 167 W CA 1.626 58.664 57.345 -0.512 0.000 1.266 167 W CB 0.202 29.149 29.460 -0.854 0.000 1.150 167 W HN 0.028 nan 8.180 nan 0.000 0.496 168 K N -1.561 118.325 120.400 -0.856 0.000 2.246 168 K HA 0.458 4.778 4.320 0.001 0.000 0.239 168 K C 0.682 177.257 176.600 -0.042 0.000 1.089 168 K CA -0.100 55.807 56.287 -0.634 0.000 0.892 168 K CB -0.236 31.717 32.500 -0.912 0.000 1.334 168 K HN -0.038 nan 8.250 nan 0.000 0.507 169 G N -0.041 108.786 108.800 0.045 0.000 2.335 169 G HA2 -0.054 3.907 3.960 0.001 0.000 0.285 169 G HA3 -0.054 3.907 3.960 0.001 0.000 0.285 169 G C 0.778 175.890 174.900 0.354 0.000 1.448 169 G CA 0.856 46.056 45.100 0.168 0.000 1.070 169 G HN 0.549 nan 8.290 nan 0.000 0.564 170 T N -2.872 111.805 114.554 0.205 0.000 3.060 170 T HA 0.091 4.441 4.350 0.001 0.000 0.249 170 T C 0.826 175.566 174.700 0.067 0.000 1.079 170 T CA 0.188 62.377 62.100 0.148 0.000 1.013 170 T CB -0.220 68.688 68.868 0.068 0.000 0.975 170 T HN 0.449 nan 8.240 nan 0.000 0.518 171 N N 3.002 121.760 118.700 0.097 0.000 2.411 171 N HA 0.153 4.893 4.740 0.001 0.000 0.259 171 N C -1.412 174.120 175.510 0.037 0.000 1.103 171 N CA -1.993 51.075 53.050 0.030 0.000 0.954 171 N CB 1.421 39.933 38.487 0.042 0.000 1.085 171 N HN -0.014 nan 8.380 nan 0.000 0.485 172 P HA -0.202 nan 4.420 nan 0.000 0.217 172 P C 0.388 177.742 177.300 0.089 0.000 1.148 172 P CA 1.385 64.300 63.100 -0.308 0.000 0.828 172 P CB 0.269 31.403 31.700 -0.943 0.000 0.783 173 E N 0.288 120.511 120.200 0.039 0.000 2.118 173 E HA -0.203 4.148 4.350 0.001 0.000 0.195 173 E C 2.085 178.762 176.600 0.127 0.000 0.992 173 E CA 1.073 57.503 56.400 0.051 0.000 0.804 173 E CB -0.293 29.406 29.700 -0.002 0.000 0.741 173 E HN 0.472 nan 8.360 nan 0.000 0.458 174 E N -0.359 119.945 120.200 0.174 0.000 2.110 174 E HA -0.183 4.168 4.350 0.001 0.000 0.193 174 E C 1.700 178.428 176.600 0.213 0.000 0.988 174 E CA 0.901 57.393 56.400 0.152 0.000 0.804 174 E CB -0.071 29.686 29.700 0.094 0.000 0.745 174 E HN 0.360 nan 8.360 nan 0.000 0.458 175 W N 0.748 122.132 121.300 0.139 0.000 2.407 175 W HA -0.021 4.639 4.660 0.001 0.000 0.305 175 W C 2.046 178.706 176.519 0.234 0.000 1.196 175 W CA 0.464 57.976 57.345 0.278 0.000 1.311 175 W CB -0.474 29.228 29.460 0.404 0.000 1.135 175 W HN 0.013 nan 8.180 nan 0.000 0.514 176 I N -0.797 119.985 120.570 0.353 0.000 2.179 176 I HA -0.348 3.823 4.170 0.001 0.000 0.242 176 I C 2.423 178.643 176.117 0.171 0.000 1.088 176 I CA 2.031 63.435 61.300 0.174 0.000 1.357 176 I CB -0.829 37.194 38.000 0.039 0.000 1.051 176 I HN 0.039 nan 8.210 nan 0.000 0.409 177 H N 0.946 120.058 119.070 0.070 0.000 2.321 177 H HA -0.109 4.447 4.556 0.000 0.000 0.300 177 H C 2.234 177.663 175.328 0.169 0.000 1.087 177 H CA 1.943 58.089 56.048 0.163 0.000 1.319 177 H CB -0.484 29.350 29.762 0.120 0.000 1.379 177 H HN 0.237 nan 8.280 nan 0.000 0.501 178 G N -0.046 108.834 108.800 0.133 0.000 2.440 178 G HA2 -0.303 3.657 3.960 0.001 0.000 0.218 178 G HA3 -0.303 3.657 3.960 0.001 0.000 0.218 178 G C 1.894 176.914 174.900 0.200 0.000 1.154 178 G CA 0.998 46.072 45.100 -0.043 0.000 0.767 178 G HN 0.626 nan 8.290 nan 0.000 0.552 179 A N 1.148 124.208 122.820 0.400 0.000 1.902 179 A HA 0.284 4.604 4.320 0.001 0.000 0.217 179 A C 2.835 180.550 177.584 0.219 0.000 1.181 179 A CA 2.242 54.510 52.037 0.384 0.000 0.623 179 A CB -0.815 18.366 19.000 0.301 0.000 0.818 179 A HN 0.815 nan 8.150 nan 0.000 0.443 180 A N -0.490 122.432 122.820 0.169 0.000 1.902 180 A HA -0.019 4.301 4.320 0.001 0.000 0.217 180 A C 2.223 179.826 177.584 0.031 0.000 1.181 180 A CA 1.813 53.929 52.037 0.133 0.000 0.623 180 A CB -0.973 18.181 19.000 0.256 0.000 0.818 180 A HN 0.400 nan 8.150 nan 0.000 0.443 181 V N -0.331 119.549 119.914 -0.057 0.000 2.287 181 V HA -0.252 3.868 4.120 0.001 0.000 0.248 181 V C 2.567 178.669 176.094 0.013 0.000 1.053 181 V CA 2.116 64.369 62.300 -0.078 0.000 1.027 181 V CB -0.811 30.937 31.823 -0.125 0.000 0.646 181 V HN 0.389 nan 8.190 nan 0.000 0.447 182 V N 0.141 120.102 119.914 0.078 0.000 2.358 182 V HA -0.204 3.917 4.120 0.001 0.000 0.246 182 V C 2.670 178.821 176.094 0.097 0.000 1.047 182 V CA 1.851 64.216 62.300 0.107 0.000 1.035 182 V CB -1.103 30.831 31.823 0.184 0.000 0.658 182 V HN 0.550 nan 8.190 nan 0.000 0.452 183 A N -0.059 122.824 122.820 0.106 0.000 1.877 183 A HA -0.263 4.058 4.320 0.001 0.000 0.216 183 A C 2.337 179.970 177.584 0.080 0.000 1.186 183 A CA 2.169 54.267 52.037 0.102 0.000 0.620 183 A CB -0.510 18.557 19.000 0.111 0.000 0.822 183 A HN 0.499 nan 8.150 nan 0.000 0.443 184 K N -0.539 119.889 120.400 0.048 0.000 2.209 184 K HA -0.189 4.132 4.320 0.001 0.000 0.204 184 K C 2.179 178.814 176.600 0.058 0.000 1.048 184 K CA 1.517 57.815 56.287 0.018 0.000 0.940 184 K CB -0.166 32.303 32.500 -0.051 0.000 0.729 184 K HN 0.639 nan 8.250 nan 0.000 0.451 185 Q N 0.174 120.005 119.800 0.051 0.000 2.124 185 Q HA -0.137 4.204 4.340 0.001 0.000 0.202 185 Q C 0.893 176.934 176.000 0.068 0.000 0.977 185 Q CA 1.387 57.221 55.803 0.053 0.000 0.850 185 Q CB 0.174 28.937 28.738 0.042 0.000 0.901 185 Q HN 0.351 nan 8.270 nan 0.000 0.429 186 D N -0.654 119.791 120.400 0.075 0.000 2.349 186 D HA -0.086 4.554 4.640 0.001 0.000 0.224 186 D C 1.067 177.397 176.300 0.050 0.000 1.029 186 D CA 0.163 54.197 54.000 0.057 0.000 0.879 186 D CB -0.013 40.823 40.800 0.059 0.000 0.906 186 D HN 0.263 nan 8.370 nan 0.000 0.528 187 Y N 2.638 122.900 120.300 -0.064 0.000 2.097 187 Y HA -0.323 4.227 4.550 0.001 0.000 0.282 187 Y C 2.429 178.247 175.900 -0.135 0.000 1.152 187 Y CA 2.125 60.155 58.100 -0.116 0.000 1.136 187 Y CB -0.460 37.939 38.460 -0.101 0.000 0.975 187 Y HN 0.010 nan 8.280 nan 0.000 0.498 188 S N -0.819 114.801 115.700 -0.133 0.000 2.440 188 S HA -0.130 4.340 4.470 0.001 0.000 0.238 188 S C 2.173 176.640 174.600 -0.220 0.000 1.010 188 S CA 0.959 59.022 58.200 -0.228 0.000 0.972 188 S CB -1.349 61.809 63.200 -0.070 0.000 0.774 188 S HN 0.563 nan 8.310 nan 0.000 0.501 189 G N 0.510 109.221 108.800 -0.148 0.000 2.679 189 G HA2 0.252 4.212 3.960 0.001 0.000 0.212 189 G HA3 0.252 4.212 3.960 0.001 0.000 0.212 189 G C 1.140 175.965 174.900 -0.126 0.000 1.137 189 G CA 0.628 45.671 45.100 -0.096 0.000 0.787 189 G HN 0.625 nan 8.290 nan 0.000 0.534 190 I N -0.971 119.438 120.570 -0.268 0.000 3.873 190 I HA 0.146 4.316 4.170 0.001 0.000 0.284 190 I C -0.230 175.658 176.117 -0.381 0.000 1.186 190 I CA 0.268 61.384 61.300 -0.307 0.000 1.362 190 I CB 1.049 38.758 38.000 -0.485 0.000 1.432 190 I HN -0.218 nan 8.210 nan 0.000 0.454 191 V N 4.923 124.431 119.914 -0.676 0.000 2.313 191 V HA 0.400 4.520 4.120 0.001 0.000 0.278 191 V C -0.646 175.090 176.094 -0.596 0.000 1.017 191 V CA -0.462 61.396 62.300 -0.736 0.000 0.823 191 V CB 0.426 31.520 31.823 -1.214 0.000 1.010 191 V HN 0.437 nan 8.190 nan 0.000 0.443 192 N N 1.938 120.381 118.700 -0.427 0.000 3.039 192 N HA 0.296 5.036 4.740 0.001 0.000 0.257 192 N C -0.209 175.105 175.510 -0.327 0.000 1.497 192 N CA -0.770 52.089 53.050 -0.319 0.000 0.861 192 N CB 1.733 40.061 38.487 -0.266 0.000 1.479 192 N HN 0.188 nan 8.380 nan 0.000 0.547 193 D N 0.263 120.502 120.400 -0.267 0.000 2.182 193 D HA -0.116 4.525 4.640 0.001 0.000 0.201 193 D C 1.123 177.157 176.300 -0.444 0.000 0.986 193 D CA 1.346 55.180 54.000 -0.276 0.000 0.847 193 D CB -0.123 40.561 40.800 -0.194 0.000 0.942 193 D HN 0.490 nan 8.370 nan 0.000 0.467 194 N N 0.027 118.383 118.700 -0.574 0.000 2.051 194 N HA -0.137 4.603 4.740 0.001 0.000 0.192 194 N C 2.047 176.811 175.510 -1.242 0.000 1.049 194 N CA 1.925 54.314 53.050 -1.101 0.000 0.845 194 N CB -0.069 37.745 38.487 -1.122 0.000 1.031 194 N HN 0.188 nan 8.380 nan 0.000 0.425 195 T N -0.186 113.936 114.554 -0.721 0.000 2.759 195 T HA -0.116 4.234 4.350 0.001 0.000 0.269 195 T C 1.606 175.953 174.700 -0.589 0.000 1.042 195 T CA 1.086 62.949 62.100 -0.394 0.000 1.140 195 T CB -0.232 68.487 68.868 -0.248 0.000 0.864 195 T HN 0.149 nan 8.240 nan 0.000 0.455 196 K N 1.007 121.028 120.400 -0.632 0.000 2.026 196 K HA -0.097 4.223 4.320 0.001 0.000 0.208 196 K C 2.311 178.668 176.600 -0.404 0.000 1.048 196 K CA 1.739 57.672 56.287 -0.589 0.000 0.929 196 K CB -0.386 31.857 32.500 -0.428 0.000 0.713 196 K HN 0.417 nan 8.250 nan 0.000 0.439 197 D N 0.053 120.208 120.400 -0.408 0.000 2.104 197 D HA -0.193 4.447 4.640 0.001 0.000 0.194 197 D C 1.618 177.801 176.300 -0.194 0.000 0.994 197 D CA 1.226 55.034 54.000 -0.321 0.000 0.830 197 D CB 0.060 40.614 40.800 -0.411 0.000 0.959 197 D HN 0.223 nan 8.370 nan 0.000 0.452 198 W N 0.003 121.223 121.300 -0.133 0.000 2.388 198 W HA -0.040 4.620 4.660 0.000 0.000 0.294 198 W C 2.155 178.688 176.519 0.022 0.000 1.212 198 W CA -0.024 57.304 57.345 -0.028 0.000 1.271 198 W CB -1.625 27.976 29.460 0.236 0.000 1.126 198 W HN 0.058 nan 8.180 nan 0.000 0.535 199 F N 0.935 120.826 119.950 -0.098 0.000 2.171 199 F HA -0.190 4.337 4.527 0.000 0.000 0.300 199 F C 2.061 177.760 175.800 -0.168 0.000 1.090 199 F CA 1.500 59.295 58.000 -0.340 0.000 1.293 199 F CB -0.664 37.794 39.000 -0.905 0.000 1.013 199 F HN -0.323 nan 8.300 nan 0.000 0.486 200 V N 0.640 120.392 119.914 -0.269 0.000 2.307 200 V HA -0.275 3.845 4.120 0.001 0.000 0.245 200 V C 2.227 178.183 176.094 -0.230 0.000 1.045 200 V CA 2.195 64.322 62.300 -0.290 0.000 1.024 200 V CB -0.668 31.049 31.823 -0.177 0.000 0.651 200 V HN 0.243 nan 8.190 nan 0.000 0.449 201 K N 0.488 120.771 120.400 -0.196 0.000 2.439 201 K HA 0.061 4.382 4.320 0.001 0.000 0.197 201 K C 2.072 178.667 176.600 -0.009 0.000 1.041 201 K CA 0.986 57.151 56.287 -0.203 0.000 0.970 201 K CB -0.255 31.869 32.500 -0.627 0.000 0.773 201 K HN 0.464 nan 8.250 nan 0.000 0.479 202 A N 1.442 124.286 122.820 0.039 0.000 2.121 202 A HA -0.014 4.306 4.320 0.001 0.000 0.218 202 A C 2.294 179.897 177.584 0.032 0.000 1.154 202 A CA 1.357 53.485 52.037 0.152 0.000 0.679 202 A CB -0.403 18.772 19.000 0.291 0.000 0.795 202 A HN 0.298 nan 8.150 nan 0.000 0.458 203 A N -0.214 122.554 122.820 -0.086 0.000 2.019 203 A HA 0.045 4.366 4.320 0.001 0.000 0.219 203 A C 2.076 179.652 177.584 -0.013 0.000 1.164 203 A CA 2.129 54.117 52.037 -0.081 0.000 0.644 203 A CB -0.612 18.310 19.000 -0.129 0.000 0.805 203 A HN 1.183 nan 8.150 nan 0.000 0.449 204 V N -4.896 115.027 119.914 0.015 0.000 3.484 204 V HA 0.355 4.476 4.120 0.001 0.000 0.252 204 V C 0.799 176.934 176.094 0.068 0.000 1.282 204 V CA 0.722 63.043 62.300 0.036 0.000 1.104 204 V CB 0.057 31.898 31.823 0.030 0.000 0.868 204 V HN 0.318 nan 8.190 nan 0.000 0.457 205 S N 2.198 117.972 115.700 0.124 0.000 2.669 205 S HA 0.297 4.767 4.470 0.001 0.000 0.315 205 S C 1.129 175.791 174.600 0.104 0.000 1.106 205 S CA -0.290 57.992 58.200 0.138 0.000 1.107 205 S CB 1.362 64.728 63.200 0.277 0.000 0.990 205 S HN 0.568 nan 8.310 nan 0.000 0.471 206 Q N 3.605 123.426 119.800 0.034 0.000 2.248 206 Q HA -0.209 4.131 4.340 0.001 0.000 0.208 206 Q C 1.340 177.309 176.000 -0.051 0.000 0.984 206 Q CA 1.530 57.336 55.803 0.005 0.000 0.875 206 Q CB -0.513 28.216 28.738 -0.015 0.000 0.910 206 Q HN 0.881 nan 8.270 nan 0.000 0.433 207 E N 0.060 120.193 120.200 -0.112 0.000 2.118 207 E HA -0.186 4.165 4.350 0.001 0.000 0.195 207 E C 1.160 177.568 176.600 -0.321 0.000 0.992 207 E CA 1.087 57.334 56.400 -0.254 0.000 0.804 207 E CB -0.067 29.413 29.700 -0.366 0.000 0.741 207 E HN 0.511 nan 8.360 nan 0.000 0.458 208 Y N -0.243 120.014 120.300 -0.072 0.000 2.457 208 Y HA 0.060 4.611 4.550 0.001 0.000 0.292 208 Y C 2.191 178.123 175.900 0.052 0.000 1.125 208 Y CA 0.748 58.823 58.100 -0.042 0.000 1.254 208 Y CB -0.284 38.218 38.460 0.071 0.000 1.012 208 Y HN 0.122 nan 8.280 nan 0.000 0.555 209 A N -0.078 122.823 122.820 0.136 0.000 1.930 209 A HA -0.145 4.175 4.320 0.001 0.000 0.217 209 A C 1.872 179.215 177.584 -0.401 0.000 1.175 209 A CA 1.864 53.909 52.037 0.013 0.000 0.627 209 A CB -0.456 18.566 19.000 0.037 0.000 0.815 209 A HN 0.303 nan 8.150 nan 0.000 0.443 210 D N -0.163 120.067 120.400 -0.284 0.000 2.149 210 D HA -0.087 4.553 4.640 0.001 0.000 0.201 210 D C 1.848 177.935 176.300 -0.356 0.000 0.972 210 D CA 1.070 54.869 54.000 -0.336 0.000 0.835 210 D CB -0.210 40.449 40.800 -0.235 0.000 0.966 210 D HN 0.461 nan 8.370 nan 0.000 0.476 211 K N 0.751 120.961 120.400 -0.316 0.000 2.026 211 K HA -0.105 4.216 4.320 0.001 0.000 0.208 211 K C 2.345 178.872 176.600 -0.120 0.000 1.048 211 K CA 1.138 57.192 56.287 -0.388 0.000 0.929 211 K CB -0.244 31.804 32.500 -0.754 0.000 0.713 211 K HN 0.396 nan 8.250 nan 0.000 0.439 212 W N 1.261 122.628 121.300 0.111 0.000 2.436 212 W HA -0.051 4.609 4.660 0.001 0.000 0.284 212 W C 1.317 177.901 176.519 0.109 0.000 1.225 212 W CA 0.202 57.739 57.345 0.322 0.000 1.271 212 W CB -0.569 29.128 29.460 0.395 0.000 1.114 212 W HN -0.052 nan 8.180 nan 0.000 0.559 213 R N 1.144 121.128 120.500 -0.859 0.000 2.073 213 R HA -0.111 4.229 4.340 0.001 0.000 0.234 213 R C 2.785 178.851 176.300 -0.390 0.000 1.134 213 R CA 2.186 57.558 56.100 -1.213 0.000 0.952 213 R CB -0.769 28.552 30.300 -1.630 0.000 0.850 213 R HN 0.233 nan 8.270 nan 0.000 0.433 214 A N 0.855 123.546 122.820 -0.214 0.000 1.930 214 A HA -0.193 4.127 4.320 0.001 0.000 0.217 214 A C 2.001 179.632 177.584 0.079 0.000 1.175 214 A CA 1.510 53.529 52.037 -0.029 0.000 0.627 214 A CB -0.320 18.638 19.000 -0.069 0.000 0.815 214 A HN 0.260 nan 8.150 nan 0.000 0.443 215 E N 0.216 120.498 120.200 0.137 0.000 2.110 215 E HA -0.146 4.204 4.350 0.001 0.000 0.193 215 E C 1.666 178.405 176.600 0.232 0.000 0.988 215 E CA 1.826 58.371 56.400 0.243 0.000 0.804 215 E CB -0.313 29.668 29.700 0.469 0.000 0.745 215 E HN 0.575 nan 8.360 nan 0.000 0.458 216 V N -2.579 117.508 119.914 0.289 0.000 3.649 216 V HA 0.140 4.260 4.120 0.001 0.000 0.275 216 V C 1.674 177.944 176.094 0.294 0.000 1.281 216 V CA 0.967 63.448 62.300 0.302 0.000 1.143 216 V CB -0.109 31.989 31.823 0.457 0.000 0.892 216 V HN 0.071 nan 8.190 nan 0.000 0.441 217 T N 1.679 116.387 114.554 0.257 0.000 2.737 217 T HA -0.007 4.344 4.350 0.001 0.000 0.265 217 T C -0.033 174.675 174.700 0.013 0.000 1.038 217 T CA 2.276 64.489 62.100 0.188 0.000 1.144 217 T CB -1.044 67.960 68.868 0.227 0.000 0.866 217 T HN 0.487 nan 8.240 nan 0.000 0.434 218 P HA -0.090 nan 4.420 nan 0.000 0.213 218 P C 1.657 178.932 177.300 -0.042 0.000 1.170 218 P CA 1.009 64.108 63.100 -0.002 0.000 0.902 218 P CB -0.093 31.634 31.700 0.045 0.000 0.789 219 M N -1.119 118.488 119.600 0.011 0.000 2.213 219 M HA -0.108 4.372 4.480 0.001 0.000 0.263 219 M C 1.736 178.045 176.300 0.016 0.000 1.062 219 M CA 1.947 57.257 55.300 0.017 0.000 1.105 219 M CB -1.556 31.062 32.600 0.030 0.000 1.385 219 M HN -0.175 nan 8.290 nan 0.000 0.417 220 T N -0.226 114.344 114.554 0.028 0.000 2.746 220 T HA -0.063 4.287 4.350 0.001 0.000 0.267 220 T C 1.717 176.291 174.700 -0.211 0.000 1.039 220 T CA 1.544 63.669 62.100 0.042 0.000 1.142 220 T CB -1.004 67.920 68.868 0.094 0.000 0.866 220 T HN 0.641 nan 8.240 nan 0.000 0.444 221 G N 1.665 110.142 108.800 -0.539 0.000 2.418 221 G HA2 -0.236 3.724 3.960 0.001 0.000 0.217 221 G HA3 -0.236 3.724 3.960 0.001 0.000 0.217 221 G C 1.590 176.334 174.900 -0.260 0.000 1.158 221 G CA 0.765 45.338 45.100 -0.878 0.000 0.771 221 G HN 0.339 nan 8.290 nan 0.000 0.545 222 K N 0.492 120.814 120.400 -0.130 0.000 2.057 222 K HA -0.063 4.257 4.320 0.001 0.000 0.207 222 K C 2.638 179.247 176.600 0.015 0.000 1.049 222 K CA 0.628 56.903 56.287 -0.019 0.000 0.931 222 K CB -0.227 32.279 32.500 0.009 0.000 0.714 222 K HN 0.096 nan 8.250 nan 0.000 0.440 223 R N 0.681 121.206 120.500 0.040 0.000 2.081 223 R HA -0.060 4.280 4.340 0.001 0.000 0.235 223 R C 2.517 178.859 176.300 0.069 0.000 1.131 223 R CA 0.925 57.093 56.100 0.114 0.000 0.960 223 R CB -0.770 29.673 30.300 0.240 0.000 0.856 223 R HN 0.275 nan 8.270 nan 0.000 0.436 224 L N 0.171 121.386 121.223 -0.014 0.000 2.083 224 L HA -0.149 4.191 4.340 0.001 0.000 0.209 224 L C 2.635 179.511 176.870 0.009 0.000 1.083 224 L CA 1.264 56.060 54.840 -0.073 0.000 0.752 224 L CB -0.359 41.644 42.059 -0.092 0.000 0.899 224 L HN 0.168 nan 8.230 nan 0.000 0.433 225 M N -0.761 118.852 119.600 0.022 0.000 2.132 225 M HA -0.199 4.282 4.480 0.001 0.000 0.263 225 M C 1.792 178.041 176.300 -0.085 0.000 1.065 225 M CA 1.492 56.787 55.300 -0.008 0.000 1.122 225 M CB -0.409 32.202 32.600 0.018 0.000 1.365 225 M HN 0.174 nan 8.290 nan 0.000 0.411 226 D N 0.591 120.967 120.400 -0.040 0.000 2.117 226 D HA -0.085 4.555 4.640 0.001 0.000 0.197 226 D C 1.998 178.242 176.300 -0.093 0.000 0.987 226 D CA 1.584 55.560 54.000 -0.041 0.000 0.829 226 D CB -0.164 40.672 40.800 0.060 0.000 0.961 226 D HN 0.320 nan 8.370 nan 0.000 0.460 227 A N 0.741 123.532 122.820 -0.049 0.000 1.940 227 A HA -0.246 4.074 4.320 0.001 0.000 0.219 227 A C 2.132 179.644 177.584 -0.121 0.000 1.176 227 A CA 1.522 53.526 52.037 -0.055 0.000 0.631 227 A CB -0.567 18.402 19.000 -0.051 0.000 0.814 227 A HN 0.242 nan 8.150 nan 0.000 0.446 228 Q N -0.748 118.955 119.800 -0.163 0.000 2.046 228 Q HA -0.135 4.205 4.340 0.001 0.000 0.200 228 Q C 2.397 178.235 176.000 -0.270 0.000 0.975 228 Q CA 1.547 57.221 55.803 -0.215 0.000 0.836 228 Q CB -0.176 28.416 28.738 -0.243 0.000 0.896 228 Q HN 0.626 nan 8.270 nan 0.000 0.428 229 R N -0.074 120.183 120.500 -0.404 0.000 2.081 229 R HA -0.107 4.233 4.340 0.001 0.000 0.235 229 R C 2.420 178.397 176.300 -0.539 0.000 1.131 229 R CA 1.325 57.013 56.100 -0.686 0.000 0.960 229 R CB -0.603 28.919 30.300 -1.296 0.000 0.856 229 R HN 0.167 nan 8.270 nan 0.000 0.436 230 V N 0.779 120.500 119.914 -0.321 0.000 2.427 230 V HA -0.198 3.922 4.120 0.001 0.000 0.248 230 V C 1.732 177.904 176.094 0.130 0.000 1.051 230 V CA 2.219 64.474 62.300 -0.075 0.000 1.048 230 V CB -0.236 31.495 31.823 -0.153 0.000 0.666 230 V HN 0.341 nan 8.190 nan 0.000 0.456 231 T N 0.661 115.229 114.554 0.024 0.000 2.821 231 T HA -0.069 4.281 4.350 0.001 0.000 0.267 231 T C 2.021 176.813 174.700 0.154 0.000 1.046 231 T CA 1.563 63.718 62.100 0.091 0.000 1.139 231 T CB -0.519 68.357 68.868 0.012 0.000 0.871 231 T HN 0.683 nan 8.240 nan 0.000 0.454 232 A N 1.499 124.345 122.820 0.044 0.000 1.877 232 A HA 0.091 4.411 4.320 0.001 0.000 0.216 232 A C 2.647 180.395 177.584 0.274 0.000 1.186 232 A CA 1.896 53.997 52.037 0.106 0.000 0.620 232 A CB -1.413 17.530 19.000 -0.095 0.000 0.822 232 A HN 0.505 nan 8.150 nan 0.000 0.443 233 G N -1.946 106.973 108.800 0.199 0.000 2.440 233 G HA2 -0.284 3.676 3.960 0.001 0.000 0.218 233 G HA3 -0.284 3.676 3.960 0.001 0.000 0.218 233 G C 1.556 176.653 174.900 0.329 0.000 1.154 233 G CA 1.295 46.706 45.100 0.518 0.000 0.767 233 G HN 0.549 nan 8.290 nan 0.000 0.552 234 Y N 1.192 121.499 120.300 0.012 0.000 2.181 234 Y HA -0.052 4.498 4.550 0.000 0.000 0.288 234 Y C 2.637 178.562 175.900 0.042 0.000 1.146 234 Y CA 1.272 59.197 58.100 -0.292 0.000 1.164 234 Y CB -0.143 38.305 38.460 -0.020 0.000 0.982 234 Y HN 0.183 nan 8.280 nan 0.000 0.515 235 I N -0.270 120.472 120.570 0.287 0.000 2.226 235 I HA -0.325 3.846 4.170 0.001 0.000 0.245 235 I C 2.428 178.783 176.117 0.397 0.000 1.100 235 I CA 1.721 63.191 61.300 0.284 0.000 1.374 235 I CB -0.476 37.717 38.000 0.322 0.000 1.057 235 I HN 0.228 nan 8.210 nan 0.000 0.413 236 Q N 1.269 121.317 119.800 0.413 0.000 2.096 236 Q HA -0.247 4.093 4.340 0.001 0.000 0.204 236 Q C 2.096 178.274 176.000 0.296 0.000 0.982 236 Q CA 1.839 57.882 55.803 0.400 0.000 0.850 236 Q CB -0.437 28.590 28.738 0.482 0.000 0.901 236 Q HN 0.449 nan 8.270 nan 0.000 0.422 237 L N -0.646 120.687 121.223 0.185 0.000 2.042 237 L HA -0.098 4.243 4.340 0.001 0.000 0.210 237 L C 1.953 178.895 176.870 0.120 0.000 1.076 237 L CA 2.094 56.983 54.840 0.082 0.000 0.749 237 L CB -0.850 41.076 42.059 -0.221 0.000 0.893 237 L HN 0.527 nan 8.230 nan 0.000 0.432 238 W N -0.292 120.958 121.300 -0.083 0.000 2.333 238 W HA -0.281 4.379 4.660 0.000 0.000 0.316 238 W C 2.257 178.603 176.519 -0.289 0.000 1.215 238 W CA 2.136 59.279 57.345 -0.336 0.000 1.278 238 W CB -0.584 28.451 29.460 -0.708 0.000 1.154 238 W HN 0.188 nan 8.180 nan 0.000 0.486 239 F N 0.882 120.821 119.950 -0.019 0.000 2.134 239 F HA -0.205 4.322 4.527 0.001 0.000 0.299 239 F C 2.251 177.948 175.800 -0.172 0.000 1.097 239 F CA 2.074 59.972 58.000 -0.169 0.000 1.264 239 F CB -0.995 38.025 39.000 0.033 0.000 1.001 239 F HN -0.205 nan 8.300 nan 0.000 0.479 240 D N -0.863 119.589 120.400 0.087 0.000 2.218 240 D HA -0.111 4.530 4.640 0.001 0.000 0.204 240 D C 2.203 178.435 176.300 -0.114 0.000 0.976 240 D CA 1.475 55.484 54.000 0.015 0.000 0.853 240 D CB -0.415 40.417 40.800 0.052 0.000 0.939 240 D HN 0.220 nan 8.370 nan 0.000 0.481 241 T N -0.877 113.517 114.554 -0.266 0.000 2.894 241 T HA -0.053 4.297 4.350 0.001 0.000 0.258 241 T C 1.193 175.443 174.700 -0.749 0.000 1.043 241 T CA 0.676 62.458 62.100 -0.530 0.000 1.141 241 T CB -0.056 68.379 68.868 -0.720 0.000 0.873 241 T HN 0.178 nan 8.240 nan 0.000 0.449 242 Y N 0.306 120.324 120.300 -0.469 0.000 2.444 242 Y HA 0.439 4.989 4.550 0.001 0.000 0.249 242 Y C 2.202 177.998 175.900 -0.173 0.000 1.134 242 Y CA -0.883 56.955 58.100 -0.438 0.000 1.261 242 Y CB 0.033 37.981 38.460 -0.854 0.000 1.143 242 Y HN 0.203 nan 8.280 nan 0.000 0.523 243 G N -0.247 108.542 108.800 -0.019 0.000 3.155 243 G HA2 -0.005 3.955 3.960 0.001 0.000 0.213 243 G HA3 -0.005 3.955 3.960 0.001 0.000 0.213 243 G C -0.431 174.553 174.900 0.139 0.000 1.196 243 G CA 0.232 45.466 45.100 0.223 0.000 0.846 243 G HN 0.315 nan 8.290 nan 0.000 0.516 244 D N -0.692 119.746 120.400 0.063 0.000 3.335 244 D HA -0.110 4.531 4.640 0.001 0.000 0.254 244 D C 0.480 176.785 176.300 0.008 0.000 1.055 244 D CA 1.440 55.457 54.000 0.028 0.000 0.971 244 D CB -0.972 39.851 40.800 0.038 0.000 0.990 244 D HN 0.933 nan 8.370 nan 0.000 0.423 245 R N 0.000 120.488 120.500 -0.020 0.000 2.786 245 R HA 0.000 4.340 4.340 0.001 0.000 0.208 245 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 245 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535