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 2z0z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWAFPERFEG RHVRLEPLAL AHLPAFLRHY DPEVYRFLSR APVAPTEEAL DATA SEQUENCE RAHLEGLLGE PGRVNWAILF GKEVAGRISV IAPEPEHAKL ELGTMLFKPF DATA SEQUENCE WGSPANKEAK YLLLRHAFEV LRAERVQFKV DLRNERSQRA LEALGAVREG DATA SEQUENCE VLRKNRRLPD GAFRDDVVYS VLKEEWPGVK ARLEARLYGA SGNP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.250 55.300 -0.083 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 W N 1.825 123.124 121.300 -0.003 0.000 2.272 2 W HA 0.704 5.367 4.660 0.004 0.000 0.318 2 W C -0.274 176.217 176.519 -0.046 0.000 1.255 2 W CA -0.569 56.718 57.345 -0.097 0.000 1.200 2 W CB 1.352 30.671 29.460 -0.235 0.000 1.170 2 W HN 0.790 nan 8.180 nan 0.000 0.549 3 A N 5.141 128.049 122.820 0.147 0.000 2.273 3 A HA 0.640 4.963 4.320 0.005 0.000 0.320 3 A C -0.963 176.684 177.584 0.104 0.000 1.358 3 A CA -0.498 51.629 52.037 0.151 0.000 0.910 3 A CB -0.128 18.934 19.000 0.104 0.000 1.159 3 A HN 0.418 nan 8.150 nan 0.000 0.526 4 F N 3.013 123.096 119.950 0.221 0.000 2.370 4 F HA 0.504 5.034 4.527 0.005 0.000 0.319 4 F C -1.342 174.519 175.800 0.102 0.000 1.129 4 F CA -1.552 56.581 58.000 0.221 0.000 1.109 4 F CB 0.766 40.034 39.000 0.446 0.000 1.262 4 F HN 0.401 nan 8.300 nan 0.000 0.534 5 P HA 0.206 nan 4.420 nan 0.000 0.281 5 P C -0.469 176.946 177.300 0.193 0.000 1.249 5 P CA -0.340 62.728 63.100 -0.053 0.000 0.810 5 P CB 1.214 32.603 31.700 -0.518 0.000 1.008 6 E N 0.843 121.127 120.200 0.139 0.000 2.152 6 E HA -0.065 4.288 4.350 0.005 0.000 0.192 6 E C 0.355 177.162 176.600 0.345 0.000 0.983 6 E CA 0.907 57.443 56.400 0.227 0.000 0.818 6 E CB 0.137 29.900 29.700 0.105 0.000 0.758 6 E HN 0.411 nan 8.360 nan 0.000 0.467 7 R N -0.284 120.285 120.500 0.114 0.000 2.750 7 R HA 0.524 4.867 4.340 0.005 0.000 0.281 7 R C -1.151 175.061 176.300 -0.146 0.000 0.972 7 R CA -0.572 55.592 56.100 0.106 0.000 0.912 7 R CB 1.538 31.890 30.300 0.088 0.000 1.187 7 R HN -0.129 nan 8.270 nan 0.000 0.464 8 F N 0.115 120.062 119.950 -0.005 0.000 2.588 8 F HA 0.357 4.888 4.527 0.006 0.000 0.314 8 F C -0.223 175.579 175.800 0.003 0.000 1.069 8 F CA -0.785 57.184 58.000 -0.051 0.000 0.931 8 F CB 2.583 41.483 39.000 -0.168 0.000 1.260 8 F HN 0.410 nan 8.300 nan 0.000 0.465 9 E N 0.698 121.034 120.200 0.228 0.000 2.263 9 E HA 0.654 5.007 4.350 0.005 0.000 0.268 9 E C -0.685 176.014 176.600 0.166 0.000 0.884 9 E CA -0.436 56.059 56.400 0.158 0.000 0.766 9 E CB 1.718 31.479 29.700 0.102 0.000 1.196 9 E HN 0.749 nan 8.360 nan 0.000 0.416 10 G N 2.450 111.345 108.800 0.159 0.000 3.107 10 G HA2 0.277 4.240 3.960 0.005 0.000 0.232 10 G HA3 0.277 4.240 3.960 0.005 0.000 0.232 10 G C 0.105 175.069 174.900 0.107 0.000 1.339 10 G CA -0.595 44.611 45.100 0.176 0.000 1.033 10 G HN 0.514 nan 8.290 nan 0.000 0.567 11 R N -1.345 119.208 120.500 0.089 0.000 2.223 11 R HA 0.143 4.486 4.340 0.005 0.000 0.198 11 R C 1.701 177.901 176.300 -0.167 0.000 0.984 11 R CA 0.552 56.602 56.100 -0.084 0.000 1.018 11 R CB 0.078 30.282 30.300 -0.161 0.000 0.945 11 R HN 0.546 nan 8.270 nan 0.000 0.479 12 H N -0.692 118.502 119.070 0.207 0.000 2.481 12 H HA 0.143 4.702 4.556 0.006 0.000 0.291 12 H C 1.022 176.541 175.328 0.318 0.000 1.009 12 H CA 0.800 57.007 56.048 0.266 0.000 1.282 12 H CB 0.550 30.474 29.762 0.270 0.000 1.457 12 H HN -0.009 nan 8.280 nan 0.000 0.525 13 V N 0.138 120.261 119.914 0.349 0.000 3.155 13 V HA 0.661 4.784 4.120 0.005 0.000 0.313 13 V C -0.334 175.864 176.094 0.173 0.000 1.162 13 V CA -1.256 61.205 62.300 0.268 0.000 1.048 13 V CB 3.088 35.021 31.823 0.184 0.000 1.092 13 V HN 0.370 nan 8.190 nan 0.000 0.447 14 R N 1.361 121.948 120.500 0.144 0.000 2.795 14 R HA 0.853 5.196 4.340 0.005 0.000 0.275 14 R C -1.780 174.595 176.300 0.125 0.000 0.981 14 R CA -0.970 55.211 56.100 0.135 0.000 0.917 14 R CB 2.117 32.494 30.300 0.128 0.000 1.202 14 R HN 0.739 nan 8.270 nan 0.000 0.469 15 L N 1.319 122.637 121.223 0.158 0.000 2.362 15 L HA 0.569 4.912 4.340 0.005 0.000 0.271 15 L C -0.374 176.688 176.870 0.320 0.000 1.002 15 L CA -0.818 54.134 54.840 0.187 0.000 0.818 15 L CB 2.040 44.123 42.059 0.041 0.000 1.298 15 L HN 0.879 nan 8.230 nan 0.000 0.420 16 E N 1.795 122.223 120.200 0.381 0.000 2.413 16 E HA 0.528 4.882 4.350 0.005 0.000 0.277 16 E C -2.924 173.879 176.600 0.338 0.000 0.958 16 E CA -2.486 54.134 56.400 0.367 0.000 0.779 16 E CB 2.131 31.988 29.700 0.263 0.000 1.278 16 E HN 0.161 nan 8.360 nan 0.000 0.456 17 P HA -0.035 nan 4.420 nan 0.000 0.261 17 P C -0.562 176.789 177.300 0.085 0.000 1.183 17 P CA -0.275 62.798 63.100 -0.045 0.000 0.761 17 P CB 0.210 31.879 31.700 -0.052 0.000 0.785 18 L N 3.876 125.088 121.223 -0.018 0.000 2.453 18 L HA 0.424 4.767 4.340 0.005 0.000 0.272 18 L C 0.104 177.095 176.870 0.202 0.000 1.182 18 L CA 0.687 55.573 54.840 0.077 0.000 0.858 18 L CB -0.522 41.549 42.059 0.021 0.000 1.120 18 L HN 0.527 nan 8.230 nan 0.000 0.474 19 A N 4.236 127.336 122.820 0.468 0.000 2.588 19 A HA 0.465 4.788 4.320 0.005 0.000 0.290 19 A C 0.508 178.178 177.584 0.144 0.000 1.136 19 A CA -0.608 51.545 52.037 0.193 0.000 0.681 19 A CB 0.556 19.609 19.000 0.088 0.000 1.282 19 A HN 0.739 nan 8.150 nan 0.000 0.421 20 L N 0.334 121.578 121.223 0.036 0.000 2.187 20 L HA -0.200 4.143 4.340 0.005 0.000 0.213 20 L C 2.751 179.628 176.870 0.011 0.000 1.100 20 L CA 1.654 56.501 54.840 0.012 0.000 0.765 20 L CB -0.457 41.595 42.059 -0.012 0.000 0.904 20 L HN 0.893 nan 8.230 nan 0.000 0.437 21 A N -0.781 122.006 122.820 -0.055 0.000 2.125 21 A HA -0.211 4.112 4.320 0.005 0.000 0.219 21 A C 1.695 179.206 177.584 -0.121 0.000 1.156 21 A CA 1.359 53.324 52.037 -0.120 0.000 0.671 21 A CB -0.776 18.097 19.000 -0.211 0.000 0.794 21 A HN 0.524 nan 8.150 nan 0.000 0.459 22 H N -1.885 117.287 119.070 0.170 0.000 2.553 22 H HA 0.161 4.720 4.556 0.005 0.000 0.265 22 H C 1.666 177.240 175.328 0.409 0.000 0.964 22 H CA 0.320 56.544 56.048 0.293 0.000 1.156 22 H CB 0.191 30.185 29.762 0.387 0.000 1.411 22 H HN 0.389 nan 8.280 nan 0.000 0.558 23 L N 1.911 123.326 121.223 0.319 0.000 2.043 23 L HA -0.104 4.239 4.340 0.005 0.000 0.212 23 L C -0.929 176.137 176.870 0.326 0.000 1.075 23 L CA 1.830 56.831 54.840 0.267 0.000 0.752 23 L CB -0.853 41.255 42.059 0.080 0.000 0.891 23 L HN 0.110 nan 8.230 nan 0.000 0.432 24 P HA -0.199 nan 4.420 nan 0.000 0.216 24 P C 1.544 178.940 177.300 0.159 0.000 1.150 24 P CA 2.052 65.243 63.100 0.151 0.000 0.843 24 P CB -0.218 31.544 31.700 0.103 0.000 0.787 25 A N -1.595 121.379 122.820 0.256 0.000 1.933 25 A HA -0.170 4.153 4.320 0.005 0.000 0.218 25 A C 1.953 179.495 177.584 -0.070 0.000 1.175 25 A CA 1.376 53.511 52.037 0.163 0.000 0.628 25 A CB -1.771 17.418 19.000 0.314 0.000 0.814 25 A HN 0.117 nan 8.150 nan 0.000 0.444 26 F N 0.056 120.065 119.950 0.099 0.000 2.186 26 F HA -0.080 4.449 4.527 0.005 0.000 0.299 26 F C 2.042 177.866 175.800 0.039 0.000 1.090 26 F CA 1.091 59.164 58.000 0.123 0.000 1.307 26 F CB -0.266 38.959 39.000 0.375 0.000 1.019 26 F HN 0.100 nan 8.300 nan 0.000 0.489 27 L N -0.567 120.782 121.223 0.210 0.000 2.217 27 L HA -0.106 4.237 4.340 0.005 0.000 0.211 27 L C 2.268 179.117 176.870 -0.034 0.000 1.107 27 L CA 1.061 55.953 54.840 0.087 0.000 0.783 27 L CB -0.522 41.572 42.059 0.059 0.000 0.919 27 L HN 0.040 nan 8.230 nan 0.000 0.442 28 R N -1.057 119.339 120.500 -0.174 0.000 2.240 28 R HA 0.022 4.365 4.340 0.005 0.000 0.203 28 R C 0.220 176.122 176.300 -0.662 0.000 1.011 28 R CA 0.556 56.409 56.100 -0.411 0.000 1.007 28 R CB 0.152 30.129 30.300 -0.539 0.000 0.911 28 R HN 0.401 nan 8.270 nan 0.000 0.468 29 H N -0.903 118.039 119.070 -0.214 0.000 2.439 29 H HA 0.076 4.635 4.556 0.005 0.000 0.230 29 H C -1.414 173.864 175.328 -0.083 0.000 1.420 29 H CA -0.645 55.254 56.048 -0.248 0.000 1.305 29 H CB -0.162 29.262 29.762 -0.563 0.000 1.667 29 H HN 0.053 nan 8.280 nan 0.000 0.515 30 Y N 2.179 122.493 120.300 0.023 0.000 2.336 30 Y HA 0.317 4.870 4.550 0.005 0.000 0.335 30 Y C -0.399 175.563 175.900 0.103 0.000 1.046 30 Y CA -0.395 57.783 58.100 0.131 0.000 1.198 30 Y CB 0.753 39.263 38.460 0.083 0.000 1.182 30 Y HN 0.258 nan 8.280 nan 0.000 0.502 31 D N 8.610 128.556 120.400 -0.756 0.000 2.763 31 D HA 0.222 4.865 4.640 0.005 0.000 0.235 31 D C -2.290 173.623 176.300 -0.645 0.000 1.334 31 D CA -1.966 51.680 54.000 -0.591 0.000 0.950 31 D CB 2.525 43.130 40.800 -0.324 0.000 1.433 31 D HN 0.310 nan 8.370 nan 0.000 0.580 32 P HA -0.155 nan 4.420 nan 0.000 0.219 32 P C 1.064 178.300 177.300 -0.108 0.000 1.146 32 P CA 0.850 63.830 63.100 -0.199 0.000 0.808 32 P CB 0.572 32.241 31.700 -0.052 0.000 0.779 33 E N 0.080 120.178 120.200 -0.171 0.000 2.153 33 E HA -0.101 4.252 4.350 0.005 0.000 0.194 33 E C 1.827 178.395 176.600 -0.053 0.000 0.988 33 E CA 0.645 56.960 56.400 -0.141 0.000 0.811 33 E CB -0.240 29.353 29.700 -0.180 0.000 0.746 33 E HN -0.020 nan 8.360 nan 0.000 0.466 34 V N 0.226 120.073 119.914 -0.112 0.000 2.626 34 V HA -0.207 3.916 4.120 0.005 0.000 0.252 34 V C 1.125 177.089 176.094 -0.218 0.000 1.067 34 V CA 1.532 63.784 62.300 -0.081 0.000 1.081 34 V CB -0.391 31.267 31.823 -0.274 0.000 0.686 34 V HN 0.387 nan 8.190 nan 0.000 0.468 35 Y N -0.154 120.156 120.300 0.016 0.000 2.444 35 Y HA 0.147 4.700 4.550 0.004 0.000 0.249 35 Y C 2.329 178.202 175.900 -0.045 0.000 1.134 35 Y CA -0.044 58.064 58.100 0.012 0.000 1.261 35 Y CB -0.239 38.216 38.460 -0.009 0.000 1.143 35 Y HN 0.217 nan 8.280 nan 0.000 0.523 36 R N -0.225 120.241 120.500 -0.058 0.000 2.170 36 R HA -0.158 4.185 4.340 0.005 0.000 0.242 36 R C 0.275 176.366 176.300 -0.348 0.000 1.145 36 R CA 1.854 57.770 56.100 -0.307 0.000 0.984 36 R CB -0.817 29.110 30.300 -0.622 0.000 0.869 36 R HN 0.185 nan 8.270 nan 0.000 0.455 37 F N 1.033 121.058 119.950 0.126 0.000 2.647 37 F HA 0.432 4.963 4.527 0.006 0.000 0.300 37 F C 0.318 176.186 175.800 0.113 0.000 1.106 37 F CA -0.756 57.306 58.000 0.104 0.000 1.313 37 F CB 0.304 39.353 39.000 0.082 0.000 1.007 37 F HN -0.132 nan 8.300 nan 0.000 0.536 38 L N -0.184 121.195 121.223 0.259 0.000 2.358 38 L HA 0.476 4.819 4.340 0.005 0.000 0.268 38 L C 0.708 177.710 176.870 0.220 0.000 1.032 38 L CA -1.033 53.954 54.840 0.245 0.000 0.805 38 L CB 1.484 43.713 42.059 0.285 0.000 1.253 38 L HN 0.040 nan 8.230 nan 0.000 0.452 39 S N 0.361 116.186 115.700 0.207 0.000 2.601 39 S HA 0.331 4.804 4.470 0.005 0.000 0.271 39 S C 0.361 175.083 174.600 0.204 0.000 1.305 39 S CA -0.684 57.618 58.200 0.170 0.000 1.022 39 S CB 1.089 64.370 63.200 0.135 0.000 0.940 39 S HN 0.662 nan 8.310 nan 0.000 0.525 40 R N -0.157 120.436 120.500 0.155 0.000 3.322 40 R HA -0.173 4.170 4.340 0.005 0.000 0.253 40 R C 0.439 176.879 176.300 0.233 0.000 0.987 40 R CA 0.551 56.749 56.100 0.164 0.000 0.666 40 R CB -2.515 27.873 30.300 0.148 0.000 1.072 40 R HN 0.954 nan 8.270 nan 0.000 0.447 41 A N 1.260 124.169 122.820 0.147 0.000 2.466 41 A HA 0.338 4.661 4.320 0.005 0.000 0.238 41 A C -1.650 175.889 177.584 -0.074 0.000 1.074 41 A CA -0.840 51.220 52.037 0.039 0.000 0.774 41 A CB 0.083 19.134 19.000 0.086 0.000 1.015 41 A HN 0.027 nan 8.150 nan 0.000 0.498 42 P HA 0.068 nan 4.420 nan 0.000 0.264 42 P C 0.964 178.189 177.300 -0.126 0.000 1.183 42 P CA 0.211 63.165 63.100 -0.244 0.000 0.763 42 P CB 0.484 31.918 31.700 -0.443 0.000 0.807 43 V N 0.686 120.546 119.914 -0.090 0.000 3.461 43 V HA 0.402 4.525 4.120 0.005 0.000 0.267 43 V C 0.557 176.609 176.094 -0.069 0.000 1.186 43 V CA 1.145 63.410 62.300 -0.057 0.000 1.154 43 V CB -1.091 30.707 31.823 -0.041 0.000 0.802 43 V HN 0.567 nan 8.190 nan 0.000 0.474 44 A N 0.525 123.267 122.820 -0.130 0.000 2.612 44 A HA 0.744 5.067 4.320 0.005 0.000 0.293 44 A C -3.041 174.342 177.584 -0.336 0.000 1.075 44 A CA -0.955 50.991 52.037 -0.151 0.000 0.680 44 A CB 0.995 19.925 19.000 -0.117 0.000 1.279 44 A HN 0.049 nan 8.150 nan 0.000 0.411 45 P HA 0.172 nan 4.420 nan 0.000 0.225 45 P C -0.100 176.949 177.300 -0.418 0.000 1.768 45 P CA 0.512 63.224 63.100 -0.645 0.000 0.943 45 P CB -0.615 30.964 31.700 -0.203 0.000 1.936 46 T N -3.929 110.401 114.554 -0.374 0.000 2.906 46 T HA 0.257 4.611 4.350 0.005 0.000 0.295 46 T C 1.024 175.614 174.700 -0.183 0.000 1.075 46 T CA -0.744 61.227 62.100 -0.215 0.000 1.005 46 T CB 2.363 71.143 68.868 -0.147 0.000 1.136 46 T HN 0.033 nan 8.240 nan 0.000 0.498 47 E N 0.367 120.500 120.200 -0.111 0.000 2.110 47 E HA -0.202 4.151 4.350 0.005 0.000 0.193 47 E C 1.467 178.025 176.600 -0.071 0.000 0.988 47 E CA 1.549 57.905 56.400 -0.073 0.000 0.804 47 E CB -0.049 29.625 29.700 -0.044 0.000 0.745 47 E HN 0.766 nan 8.360 nan 0.000 0.458 48 E N 0.349 120.505 120.200 -0.074 0.000 2.085 48 E HA -0.174 4.179 4.350 0.005 0.000 0.194 48 E C 1.836 178.394 176.600 -0.071 0.000 0.994 48 E CA 1.441 57.803 56.400 -0.063 0.000 0.801 48 E CB -0.244 29.422 29.700 -0.058 0.000 0.743 48 E HN 0.406 nan 8.360 nan 0.000 0.453 49 A N 0.173 122.932 122.820 -0.101 0.000 1.929 49 A HA -0.065 4.258 4.320 0.005 0.000 0.216 49 A C 2.140 179.665 177.584 -0.098 0.000 1.176 49 A CA 0.860 52.832 52.037 -0.108 0.000 0.628 49 A CB -0.463 18.440 19.000 -0.162 0.000 0.816 49 A HN 0.180 nan 8.150 nan 0.000 0.444 50 L N -1.076 120.077 121.223 -0.116 0.000 2.109 50 L HA -0.092 4.251 4.340 0.005 0.000 0.207 50 L C 2.735 179.584 176.870 -0.036 0.000 1.086 50 L CA 1.398 56.203 54.840 -0.057 0.000 0.760 50 L CB -0.350 41.700 42.059 -0.014 0.000 0.910 50 L HN 0.455 nan 8.230 nan 0.000 0.437 51 R N 0.405 120.874 120.500 -0.052 0.000 2.075 51 R HA -0.166 4.178 4.340 0.005 0.000 0.232 51 R C 2.324 178.587 176.300 -0.061 0.000 1.126 51 R CA 1.410 57.472 56.100 -0.063 0.000 0.963 51 R CB -0.230 30.041 30.300 -0.048 0.000 0.858 51 R HN 0.310 nan 8.270 nan 0.000 0.435 52 A N 0.210 123.006 122.820 -0.041 0.000 1.908 52 A HA -0.250 4.074 4.320 0.005 0.000 0.218 52 A C 1.978 179.549 177.584 -0.022 0.000 1.181 52 A CA 1.919 53.937 52.037 -0.032 0.000 0.627 52 A CB -0.925 18.062 19.000 -0.023 0.000 0.818 52 A HN 0.663 nan 8.150 nan 0.000 0.445 53 H N -0.631 118.387 119.070 -0.088 0.000 2.321 53 H HA -0.111 4.448 4.556 0.005 0.000 0.300 53 H C 1.792 177.072 175.328 -0.080 0.000 1.087 53 H CA 1.913 57.923 56.048 -0.064 0.000 1.319 53 H CB -0.300 29.421 29.762 -0.068 0.000 1.379 53 H HN 0.307 nan 8.280 nan 0.000 0.501 54 L N 0.997 122.083 121.223 -0.229 0.000 2.046 54 L HA -0.115 4.228 4.340 0.005 0.000 0.208 54 L C 1.991 178.725 176.870 -0.227 0.000 1.077 54 L CA 1.944 56.580 54.840 -0.341 0.000 0.747 54 L CB -0.729 41.081 42.059 -0.415 0.000 0.896 54 L HN 0.425 nan 8.230 nan 0.000 0.432 55 E N -0.656 119.450 120.200 -0.156 0.000 2.118 55 E HA -0.181 4.172 4.350 0.005 0.000 0.195 55 E C 2.067 178.599 176.600 -0.113 0.000 0.992 55 E CA 0.966 57.300 56.400 -0.110 0.000 0.804 55 E CB -0.503 29.151 29.700 -0.077 0.000 0.741 55 E HN 0.700 nan 8.360 nan 0.000 0.458 56 G N 1.162 109.880 108.800 -0.136 0.000 2.422 56 G HA2 -0.220 3.743 3.960 0.005 0.000 0.218 56 G HA3 -0.220 3.743 3.960 0.005 0.000 0.218 56 G C 1.570 176.388 174.900 -0.137 0.000 1.146 56 G CA 0.383 45.411 45.100 -0.120 0.000 0.769 56 G HN 0.079 nan 8.290 nan 0.000 0.547 57 L N -0.081 121.016 121.223 -0.210 0.000 2.017 57 L HA -0.013 4.330 4.340 0.005 0.000 0.208 57 L C 2.866 179.670 176.870 -0.110 0.000 1.073 57 L CA 0.748 55.492 54.840 -0.160 0.000 0.745 57 L CB -0.398 41.553 42.059 -0.179 0.000 0.894 57 L HN 0.180 nan 8.230 nan 0.000 0.432 58 L N -0.746 120.410 121.223 -0.110 0.000 2.217 58 L HA -0.061 4.282 4.340 0.005 0.000 0.211 58 L C 2.397 179.220 176.870 -0.078 0.000 1.107 58 L CA 1.062 55.848 54.840 -0.091 0.000 0.783 58 L CB -0.843 41.169 42.059 -0.079 0.000 0.919 58 L HN 0.311 nan 8.230 nan 0.000 0.442 59 G N -0.906 107.850 108.800 -0.072 0.000 2.838 59 G HA2 -0.086 3.878 3.960 0.005 0.000 0.210 59 G HA3 -0.086 3.878 3.960 0.005 0.000 0.210 59 G C 0.571 175.443 174.900 -0.046 0.000 1.153 59 G CA -0.347 44.720 45.100 -0.055 0.000 0.778 59 G HN 0.307 nan 8.290 nan 0.000 0.539 60 E N 1.628 121.799 120.200 -0.048 0.000 2.480 60 E HA 0.115 4.468 4.350 0.005 0.000 0.258 60 E C -2.165 174.416 176.600 -0.031 0.000 0.984 60 E CA -1.610 54.770 56.400 -0.034 0.000 0.930 60 E CB 0.622 30.305 29.700 -0.030 0.000 0.936 60 E HN 0.015 nan 8.360 nan 0.000 0.466 61 P HA -0.007 nan 4.420 nan 0.000 0.261 61 P C 0.402 177.691 177.300 -0.018 0.000 1.183 61 P CA 1.224 64.312 63.100 -0.020 0.000 0.761 61 P CB 0.609 32.301 31.700 -0.014 0.000 0.785 62 G N 2.612 111.401 108.800 -0.019 0.000 2.284 62 G HA2 -0.339 3.624 3.960 0.005 0.000 0.261 62 G HA3 -0.339 3.624 3.960 0.005 0.000 0.261 62 G C 0.538 175.428 174.900 -0.018 0.000 0.997 62 G CA 0.031 45.125 45.100 -0.010 0.000 0.621 62 G HN 0.681 nan 8.290 nan 0.000 0.534 63 R N 0.354 120.831 120.500 -0.038 0.000 2.489 63 R HA 0.439 4.782 4.340 0.005 0.000 0.287 63 R C -0.321 175.901 176.300 -0.129 0.000 1.053 63 R CA 0.155 56.217 56.100 -0.063 0.000 1.036 63 R CB 0.487 30.754 30.300 -0.055 0.000 0.966 63 R HN 0.135 nan 8.270 nan 0.000 0.432 64 V N 5.785 125.580 119.914 -0.199 0.000 2.407 64 V HA 0.336 4.459 4.120 0.005 0.000 0.291 64 V C -0.504 175.284 176.094 -0.510 0.000 1.018 64 V CA -0.897 61.146 62.300 -0.429 0.000 0.842 64 V CB 1.540 33.014 31.823 -0.582 0.000 0.996 64 V HN 0.845 nan 8.190 nan 0.000 0.426 65 N N 3.748 122.128 118.700 -0.533 0.000 2.272 65 N HA 0.527 5.271 4.740 0.005 0.000 0.305 65 N C -1.470 173.791 175.510 -0.415 0.000 1.103 65 N CA -0.580 52.293 53.050 -0.295 0.000 0.791 65 N CB 2.735 41.151 38.487 -0.118 0.000 1.356 65 N HN 0.553 nan 8.380 nan 0.000 0.486 66 W N 0.285 121.550 121.300 -0.057 0.000 2.819 66 W HA 0.520 5.183 4.660 0.004 0.000 0.337 66 W C -0.324 176.138 176.519 -0.096 0.000 1.077 66 W CA -0.798 56.520 57.345 -0.045 0.000 1.226 66 W CB 1.956 31.401 29.460 -0.025 0.000 1.419 66 W HN 0.404 nan 8.180 nan 0.000 0.502 67 A N 3.256 126.099 122.820 0.039 0.000 2.354 67 A HA 0.654 4.977 4.320 0.005 0.000 0.269 67 A C -0.551 177.009 177.584 -0.040 0.000 1.109 67 A CA -0.350 51.588 52.037 -0.165 0.000 0.800 67 A CB 0.498 19.082 19.000 -0.693 0.000 1.045 67 A HN 0.568 nan 8.150 nan 0.000 0.489 68 I N 2.405 122.914 120.570 -0.102 0.000 2.321 68 I HA 0.254 4.427 4.170 0.005 0.000 0.291 68 I C -0.648 175.423 176.117 -0.077 0.000 0.998 68 I CA -0.041 61.208 61.300 -0.085 0.000 1.227 68 I CB 1.105 39.005 38.000 -0.166 0.000 1.368 68 I HN 0.453 nan 8.210 nan 0.000 0.466 69 L N 6.554 127.790 121.223 0.022 0.000 2.287 69 L HA 0.414 4.758 4.340 0.005 0.000 0.287 69 L C -0.829 176.138 176.870 0.162 0.000 1.022 69 L CA -0.479 54.405 54.840 0.073 0.000 0.814 69 L CB 1.416 43.542 42.059 0.111 0.000 1.217 69 L HN 0.476 nan 8.230 nan 0.000 0.420 70 F N 3.635 123.554 119.950 -0.052 0.000 2.363 70 F HA 0.643 5.174 4.527 0.006 0.000 0.366 70 F C 0.705 176.559 175.800 0.089 0.000 1.083 70 F CA -0.002 58.011 58.000 0.020 0.000 1.176 70 F CB 0.372 39.370 39.000 -0.004 0.000 1.432 70 F HN 0.699 nan 8.300 nan 0.000 0.482 71 G N 5.075 113.837 108.800 -0.063 0.000 2.554 71 G HA2 -0.292 3.671 3.960 0.005 0.000 0.253 71 G HA3 -0.292 3.671 3.960 0.005 0.000 0.253 71 G C 0.456 175.367 174.900 0.018 0.000 1.172 71 G CA 0.030 45.072 45.100 -0.097 0.000 0.950 71 G HN 0.499 nan 8.290 nan 0.000 0.557 72 K N 1.841 122.266 120.400 0.041 0.000 2.570 72 K HA 0.330 4.653 4.320 0.005 0.000 0.210 72 K C 0.022 176.698 176.600 0.126 0.000 1.048 72 K CA 0.209 56.543 56.287 0.078 0.000 1.167 72 K CB 0.475 33.014 32.500 0.064 0.000 0.892 72 K HN 0.533 nan 8.250 nan 0.000 0.480 73 E N 0.481 120.773 120.200 0.153 0.000 2.317 73 E HA 0.262 4.615 4.350 0.005 0.000 0.270 73 E C -1.033 175.639 176.600 0.121 0.000 0.885 73 E CA -0.909 55.613 56.400 0.203 0.000 0.760 73 E CB 2.803 32.713 29.700 0.349 0.000 1.227 73 E HN -0.176 nan 8.360 nan 0.000 0.434 74 V N 2.305 122.304 119.914 0.142 0.000 2.408 74 V HA 0.154 4.277 4.120 0.005 0.000 0.267 74 V C 0.760 176.760 176.094 -0.156 0.000 1.047 74 V CA 0.343 62.687 62.300 0.073 0.000 0.937 74 V CB 0.788 32.760 31.823 0.249 0.000 0.999 74 V HN 0.935 nan 8.190 nan 0.000 0.472 75 A N 3.891 126.387 122.820 -0.540 0.000 2.081 75 A HA 0.626 4.949 4.320 0.005 0.000 0.214 75 A C 1.200 178.238 177.584 -0.910 0.000 1.158 75 A CA 1.055 52.367 52.037 -1.208 0.000 0.724 75 A CB -0.009 18.332 19.000 -1.099 0.000 0.826 75 A HN 1.298 nan 8.150 nan 0.000 0.463 76 G N -1.051 107.258 108.800 -0.819 0.000 2.441 76 G HA2 0.450 4.413 3.960 0.005 0.000 0.222 76 G HA3 0.450 4.413 3.960 0.005 0.000 0.222 76 G C -1.364 173.240 174.900 -0.492 0.000 1.254 76 G CA -0.227 44.244 45.100 -1.048 0.000 0.959 76 G HN 1.001 nan 8.290 nan 0.000 0.474 77 R N -1.076 119.243 120.500 -0.301 0.000 2.764 77 R HA 0.866 5.209 4.340 0.005 0.000 0.270 77 R C -1.258 175.021 176.300 -0.036 0.000 1.014 77 R CA -0.817 55.233 56.100 -0.083 0.000 0.904 77 R CB 1.418 31.761 30.300 0.071 0.000 1.236 77 R HN 1.201 nan 8.270 nan 0.000 0.466 78 I N 0.363 120.961 120.570 0.047 0.000 2.608 78 I HA 0.678 4.851 4.170 0.005 0.000 0.295 78 I C -1.306 174.909 176.117 0.162 0.000 1.049 78 I CA -0.509 60.822 61.300 0.052 0.000 1.063 78 I CB 2.501 40.480 38.000 -0.035 0.000 1.248 78 I HN 0.818 nan 8.210 nan 0.000 0.424 79 S N 5.352 121.118 115.700 0.110 0.000 2.538 79 S HA 0.516 4.989 4.470 0.005 0.000 0.288 79 S C -0.975 173.667 174.600 0.070 0.000 1.108 79 S CA -0.571 57.693 58.200 0.106 0.000 0.971 79 S CB 2.060 65.291 63.200 0.051 0.000 1.041 79 S HN 0.394 nan 8.310 nan 0.000 0.483 80 V N 4.033 123.986 119.914 0.065 0.000 2.383 80 V HA 0.461 4.584 4.120 0.005 0.000 0.275 80 V C -0.441 175.652 176.094 -0.003 0.000 1.036 80 V CA -0.293 62.011 62.300 0.006 0.000 0.889 80 V CB 0.712 32.483 31.823 -0.086 0.000 0.985 80 V HN 0.745 nan 8.190 nan 0.000 0.459 81 I N 3.832 124.408 120.570 0.010 0.000 2.474 81 I HA 0.573 4.747 4.170 0.005 0.000 0.294 81 I C 0.765 176.899 176.117 0.028 0.000 1.005 81 I CA -0.879 60.428 61.300 0.012 0.000 1.113 81 I CB 1.747 39.754 38.000 0.011 0.000 1.289 81 I HN 0.760 nan 8.210 nan 0.000 0.436 82 A N 5.609 128.443 122.820 0.024 0.000 2.560 82 A HA -0.123 4.200 4.320 0.005 0.000 0.299 82 A C -2.281 175.326 177.584 0.038 0.000 1.484 82 A CA -0.307 51.743 52.037 0.022 0.000 0.749 82 A CB -1.919 17.090 19.000 0.015 0.000 1.072 82 A HN 0.472 nan 8.150 nan 0.000 0.426 83 P HA 0.321 nan 4.420 nan 0.000 0.271 83 P C -0.314 176.912 177.300 -0.123 0.000 1.216 83 P CA 0.378 63.539 63.100 0.101 0.000 0.771 83 P CB 0.751 32.638 31.700 0.311 0.000 0.864 84 E N 4.651 124.704 120.200 -0.245 0.000 2.675 84 E HA 0.159 4.512 4.350 0.005 0.000 0.236 84 E C -1.746 174.535 176.600 -0.533 0.000 1.059 84 E CA -1.822 54.408 56.400 -0.283 0.000 0.775 84 E CB 1.457 31.142 29.700 -0.025 0.000 1.356 84 E HN 0.368 nan 8.360 nan 0.000 0.403 85 P HA -0.211 nan 4.420 nan 0.000 0.219 85 P C 0.879 177.944 177.300 -0.392 0.000 1.146 85 P CA 1.132 63.612 63.100 -1.033 0.000 0.808 85 P CB 0.473 31.416 31.700 -1.261 0.000 0.779 86 E N -0.609 119.373 120.200 -0.362 0.000 2.153 86 E HA -0.175 4.178 4.350 0.005 0.000 0.194 86 E C 1.387 177.729 176.600 -0.431 0.000 0.988 86 E CA 1.130 57.306 56.400 -0.374 0.000 0.811 86 E CB -0.648 28.773 29.700 -0.465 0.000 0.746 86 E HN 0.575 nan 8.360 nan 0.000 0.466 87 H N -0.660 118.367 119.070 -0.071 0.000 2.592 87 H HA 0.415 4.975 4.556 0.006 0.000 0.279 87 H C 0.415 175.772 175.328 0.049 0.000 1.089 87 H CA 0.289 56.331 56.048 -0.009 0.000 1.150 87 H CB 0.560 30.314 29.762 -0.012 0.000 1.575 87 H HN 0.050 nan 8.280 nan 0.000 0.547 88 A N 1.993 124.900 122.820 0.146 0.000 2.640 88 A HA -0.264 4.059 4.320 0.005 0.000 0.300 88 A C 0.558 178.346 177.584 0.339 0.000 1.499 88 A CA 1.518 53.746 52.037 0.318 0.000 0.759 88 A CB -2.011 17.133 19.000 0.239 0.000 1.048 88 A HN 0.695 nan 8.150 nan 0.000 0.450 89 K N -1.370 119.222 120.400 0.319 0.000 2.533 89 K HA 0.906 5.229 4.320 0.005 0.000 0.272 89 K C -0.631 176.120 176.600 0.252 0.000 0.985 89 K CA -0.638 55.796 56.287 0.244 0.000 0.876 89 K CB 1.585 34.169 32.500 0.140 0.000 1.452 89 K HN 1.215 nan 8.250 nan 0.000 0.439 90 L N -2.889 118.423 121.223 0.149 0.000 2.892 90 L HA 0.593 4.936 4.340 0.005 0.000 0.269 90 L C -1.444 175.412 176.870 -0.023 0.000 1.058 90 L CA -0.823 54.089 54.840 0.120 0.000 0.923 90 L CB 1.741 43.954 42.059 0.256 0.000 1.518 90 L HN 0.897 nan 8.230 nan 0.000 0.402 91 E N 0.427 120.601 120.200 -0.042 0.000 2.227 91 E HA 0.743 5.096 4.350 0.005 0.000 0.268 91 E C -1.955 174.548 176.600 -0.162 0.000 0.907 91 E CA -0.854 55.469 56.400 -0.129 0.000 0.786 91 E CB 2.307 31.976 29.700 -0.052 0.000 1.191 91 E HN 0.707 nan 8.360 nan 0.000 0.411 92 L N 2.557 123.598 121.223 -0.303 0.000 2.381 92 L HA 0.828 5.171 4.340 0.005 0.000 0.268 92 L C -0.830 176.028 176.870 -0.021 0.000 0.997 92 L CA -0.174 54.547 54.840 -0.199 0.000 0.818 92 L CB 2.113 43.981 42.059 -0.318 0.000 1.310 92 L HN 0.611 nan 8.230 nan 0.000 0.416 93 G N 1.023 109.856 108.800 0.054 0.000 2.759 93 G HA2 0.597 4.560 3.960 0.005 0.000 0.297 93 G HA3 0.597 4.560 3.960 0.005 0.000 0.297 93 G C -1.292 173.646 174.900 0.064 0.000 1.434 93 G CA 0.024 45.187 45.100 0.105 0.000 0.980 93 G HN 0.731 nan 8.290 nan 0.000 0.531 94 T N -0.987 113.589 114.554 0.036 0.000 2.916 94 T HA 0.823 5.176 4.350 0.005 0.000 0.292 94 T C -0.359 174.313 174.700 -0.046 0.000 1.064 94 T CA -0.872 61.215 62.100 -0.022 0.000 1.011 94 T CB 2.256 71.078 68.868 -0.077 0.000 1.152 94 T HN 0.754 nan 8.240 nan 0.000 0.510 95 M N 2.868 122.415 119.600 -0.089 0.000 2.271 95 M HA 0.471 4.954 4.480 0.005 0.000 0.285 95 M C -2.292 173.852 176.300 -0.259 0.000 1.059 95 M CA -0.951 54.274 55.300 -0.124 0.000 0.940 95 M CB 1.571 34.134 32.600 -0.061 0.000 1.636 95 M HN 0.510 nan 8.290 nan 0.000 0.460 96 L N 4.606 125.716 121.223 -0.187 0.000 2.346 96 L HA 0.594 4.938 4.340 0.005 0.000 0.274 96 L C -0.667 176.247 176.870 0.074 0.000 1.007 96 L CA -0.388 54.345 54.840 -0.178 0.000 0.818 96 L CB 1.710 43.745 42.059 -0.040 0.000 1.284 96 L HN 0.634 nan 8.230 nan 0.000 0.424 97 F N 1.511 121.550 119.950 0.149 0.000 2.496 97 F HA 0.110 4.640 4.527 0.005 0.000 0.344 97 F C 1.556 177.394 175.800 0.062 0.000 1.155 97 F CA -0.313 57.743 58.000 0.095 0.000 1.302 97 F CB 0.169 39.212 39.000 0.071 0.000 1.159 97 F HN 0.458 nan 8.300 nan 0.000 0.595 98 K N 2.827 123.157 120.400 -0.118 0.000 2.059 98 K HA -0.176 4.147 4.320 0.005 0.000 0.212 98 K C -0.910 175.465 176.600 -0.374 0.000 1.050 98 K CA 1.919 57.822 56.287 -0.640 0.000 0.927 98 K CB -1.518 30.643 32.500 -0.565 0.000 0.714 98 K HN 0.346 nan 8.250 nan 0.000 0.447 99 P HA -0.092 nan 4.420 nan 0.000 0.223 99 P C 0.455 177.421 177.300 -0.556 0.000 1.144 99 P CA 1.122 63.937 63.100 -0.474 0.000 0.783 99 P CB -0.044 31.251 31.700 -0.675 0.000 0.771 100 F N -4.113 115.852 119.950 0.025 0.000 2.727 100 F HA 0.189 4.719 4.527 0.005 0.000 0.302 100 F C 0.859 176.712 175.800 0.087 0.000 1.097 100 F CA -0.764 57.241 58.000 0.008 0.000 1.330 100 F CB -0.667 38.294 39.000 -0.065 0.000 1.084 100 F HN -0.196 nan 8.300 nan 0.000 0.578 101 W N 1.296 122.572 121.300 -0.041 0.000 2.223 101 W HA 0.400 5.063 4.660 0.004 0.000 0.334 101 W C 1.420 177.885 176.519 -0.091 0.000 1.334 101 W CA 0.597 57.900 57.345 -0.070 0.000 1.246 101 W CB -0.171 29.252 29.460 -0.062 0.000 1.184 101 W HN 0.310 nan 8.180 nan 0.000 0.563 102 G N 1.340 110.171 108.800 0.053 0.000 2.217 102 G HA2 -0.302 3.661 3.960 0.005 0.000 0.246 102 G HA3 -0.302 3.661 3.960 0.005 0.000 0.246 102 G C 0.509 175.369 174.900 -0.067 0.000 0.990 102 G CA 0.283 45.376 45.100 -0.012 0.000 0.627 102 G HN 0.848 nan 8.290 nan 0.000 0.522 103 S N 0.212 115.855 115.700 -0.095 0.000 2.661 103 S HA 0.669 5.142 4.470 0.005 0.000 0.265 103 S C -1.029 173.402 174.600 -0.282 0.000 1.225 103 S CA -0.328 57.759 58.200 -0.188 0.000 0.986 103 S CB 1.827 64.834 63.200 -0.322 0.000 1.008 103 S HN -0.008 nan 8.310 nan 0.000 0.565 104 P HA 0.274 nan 4.420 nan 0.000 0.241 104 P C 1.236 178.311 177.300 -0.375 0.000 1.191 104 P CA 0.661 63.498 63.100 -0.438 0.000 0.771 104 P CB -0.241 30.994 31.700 -0.776 0.000 0.929 105 A N 0.751 123.301 122.820 -0.451 0.000 1.892 105 A HA -0.291 4.032 4.320 0.005 0.000 0.218 105 A C 2.352 179.793 177.584 -0.237 0.000 1.188 105 A CA 2.203 54.023 52.037 -0.362 0.000 0.631 105 A CB -1.546 17.148 19.000 -0.511 0.000 0.822 105 A HN 0.155 nan 8.150 nan 0.000 0.447 106 N N -0.224 118.332 118.700 -0.240 0.000 2.058 106 N HA -0.136 4.607 4.740 0.005 0.000 0.191 106 N C 1.675 177.088 175.510 -0.162 0.000 1.037 106 N CA 1.883 54.809 53.050 -0.206 0.000 0.848 106 N CB -0.317 38.025 38.487 -0.241 0.000 1.021 106 N HN 0.555 nan 8.380 nan 0.000 0.422 107 K N 0.347 120.644 120.400 -0.172 0.000 2.057 107 K HA -0.139 4.184 4.320 0.005 0.000 0.207 107 K C 1.952 178.522 176.600 -0.051 0.000 1.049 107 K CA 1.215 57.427 56.287 -0.125 0.000 0.931 107 K CB -0.148 32.249 32.500 -0.172 0.000 0.714 107 K HN 0.358 nan 8.250 nan 0.000 0.440 108 E N 0.436 120.593 120.200 -0.073 0.000 2.152 108 E HA -0.137 4.216 4.350 0.005 0.000 0.192 108 E C 1.892 178.526 176.600 0.057 0.000 0.983 108 E CA 0.749 57.173 56.400 0.040 0.000 0.818 108 E CB 0.040 29.792 29.700 0.087 0.000 0.758 108 E HN 0.310 nan 8.360 nan 0.000 0.467 109 A N 1.498 124.290 122.820 -0.046 0.000 1.883 109 A HA -0.226 4.097 4.320 0.005 0.000 0.217 109 A C 2.023 179.524 177.584 -0.138 0.000 1.186 109 A CA 1.687 53.650 52.037 -0.125 0.000 0.624 109 A CB -0.356 18.557 19.000 -0.145 0.000 0.822 109 A HN 0.124 nan 8.150 nan 0.000 0.444 110 K N -1.822 118.546 120.400 -0.054 0.000 2.057 110 K HA -0.162 4.161 4.320 0.005 0.000 0.207 110 K C 1.988 178.619 176.600 0.052 0.000 1.049 110 K CA 1.628 57.913 56.287 -0.002 0.000 0.931 110 K CB -0.419 32.117 32.500 0.059 0.000 0.714 110 K HN 0.616 nan 8.250 nan 0.000 0.440 111 Y N 2.103 122.417 120.300 0.025 0.000 2.114 111 Y HA -0.267 4.286 4.550 0.005 0.000 0.282 111 Y C 1.869 177.806 175.900 0.062 0.000 1.165 111 Y CA 1.518 59.711 58.100 0.155 0.000 1.148 111 Y CB -0.342 38.221 38.460 0.172 0.000 0.972 111 Y HN -0.063 nan 8.280 nan 0.000 0.504 112 L N -0.799 120.430 121.223 0.009 0.000 2.042 112 L HA -0.262 4.081 4.340 0.005 0.000 0.210 112 L C 2.436 178.964 176.870 -0.570 0.000 1.076 112 L CA 0.857 55.537 54.840 -0.266 0.000 0.749 112 L CB -0.656 41.170 42.059 -0.387 0.000 0.893 112 L HN 0.314 nan 8.230 nan 0.000 0.432 113 L N -0.513 120.341 121.223 -0.614 0.000 2.072 113 L HA -0.135 4.208 4.340 0.005 0.000 0.205 113 L C 2.462 179.088 176.870 -0.408 0.000 1.079 113 L CA 1.631 56.118 54.840 -0.589 0.000 0.752 113 L CB -0.778 40.956 42.059 -0.542 0.000 0.906 113 L HN 0.284 nan 8.230 nan 0.000 0.436 114 L N -0.690 120.288 121.223 -0.407 0.000 2.017 114 L HA -0.249 4.094 4.340 0.005 0.000 0.208 114 L C 2.774 179.084 176.870 -0.934 0.000 1.073 114 L CA 1.253 55.730 54.840 -0.603 0.000 0.745 114 L CB -0.514 41.326 42.059 -0.366 0.000 0.894 114 L HN 0.261 nan 8.230 nan 0.000 0.432 115 R N -0.734 119.301 120.500 -0.774 0.000 2.091 115 R HA -0.247 4.096 4.340 0.005 0.000 0.238 115 R C 2.404 178.510 176.300 -0.325 0.000 1.136 115 R CA 1.914 57.703 56.100 -0.520 0.000 0.959 115 R CB -0.273 29.881 30.300 -0.244 0.000 0.856 115 R HN 0.378 nan 8.270 nan 0.000 0.437 116 H N -0.214 118.675 119.070 -0.303 0.000 2.326 116 H HA 0.035 4.594 4.556 0.005 0.000 0.301 116 H C 1.785 176.906 175.328 -0.345 0.000 1.081 116 H CA 2.015 57.956 56.048 -0.178 0.000 1.334 116 H CB -0.153 29.650 29.762 0.068 0.000 1.385 116 H HN 0.354 nan 8.280 nan 0.000 0.504 117 A N 0.037 122.605 122.820 -0.419 0.000 1.865 117 A HA -0.155 4.168 4.320 0.005 0.000 0.217 117 A C 2.128 179.286 177.584 -0.709 0.000 1.191 117 A CA 1.795 53.435 52.037 -0.662 0.000 0.623 117 A CB -1.057 17.500 19.000 -0.738 0.000 0.826 117 A HN 0.446 nan 8.150 nan 0.000 0.444 118 F N -0.117 119.497 119.950 -0.560 0.000 2.128 118 F HA -0.002 4.527 4.527 0.004 0.000 0.295 118 F C 2.519 178.114 175.800 -0.341 0.000 1.100 118 F CA 1.550 59.264 58.000 -0.478 0.000 1.260 118 F CB -0.566 37.993 39.000 -0.735 0.000 1.009 118 F HN 0.291 nan 8.300 nan 0.000 0.476 119 E N -0.509 119.599 120.200 -0.153 0.000 2.170 119 E HA -0.042 4.311 4.350 0.005 0.000 0.191 119 E C 2.117 178.611 176.600 -0.176 0.000 0.981 119 E CA 0.920 57.274 56.400 -0.077 0.000 0.830 119 E CB 0.053 29.765 29.700 0.020 0.000 0.775 119 E HN 0.195 nan 8.360 nan 0.000 0.470 120 V N 0.634 120.331 119.914 -0.363 0.000 2.690 120 V HA -0.032 4.091 4.120 0.005 0.000 0.240 120 V C 1.864 177.665 176.094 -0.489 0.000 1.078 120 V CA 0.684 62.717 62.300 -0.444 0.000 1.102 120 V CB 0.013 31.407 31.823 -0.714 0.000 0.800 120 V HN 0.178 nan 8.190 nan 0.000 0.479 121 L N -0.419 120.391 121.223 -0.689 0.000 2.591 121 L HA 0.237 4.580 4.340 0.005 0.000 0.228 121 L C 0.913 177.488 176.870 -0.492 0.000 1.133 121 L CA 0.192 54.567 54.840 -0.775 0.000 0.880 121 L CB -0.277 40.912 42.059 -1.449 0.000 1.033 121 L HN 0.315 nan 8.230 nan 0.000 0.450 122 R N -0.051 120.258 120.500 -0.318 0.000 3.416 122 R HA -0.166 4.178 4.340 0.005 0.000 0.263 122 R C 0.389 176.660 176.300 -0.047 0.000 1.053 122 R CA 0.297 56.327 56.100 -0.116 0.000 0.705 122 R CB -1.955 28.320 30.300 -0.041 0.000 1.124 122 R HN 0.375 nan 8.270 nan 0.000 0.444 123 A N 0.781 123.497 122.820 -0.175 0.000 2.445 123 A HA 0.176 4.499 4.320 0.005 0.000 0.242 123 A C 1.224 178.901 177.584 0.155 0.000 1.075 123 A CA 0.306 52.319 52.037 -0.040 0.000 0.777 123 A CB 0.567 19.381 19.000 -0.310 0.000 1.013 123 A HN 0.406 nan 8.150 nan 0.000 0.493 124 E N 0.570 120.891 120.200 0.202 0.000 2.307 124 E HA 0.056 4.409 4.350 0.005 0.000 0.195 124 E C 0.689 177.466 176.600 0.296 0.000 0.975 124 E CA 0.719 57.261 56.400 0.236 0.000 0.878 124 E CB 0.191 29.992 29.700 0.168 0.000 0.845 124 E HN 0.606 nan 8.360 nan 0.000 0.488 125 R N 0.012 120.652 120.500 0.232 0.000 2.574 125 R HA 0.510 4.853 4.340 0.005 0.000 0.288 125 R C -1.812 174.539 176.300 0.085 0.000 1.004 125 R CA -0.622 55.601 56.100 0.204 0.000 0.895 125 R CB 1.755 32.139 30.300 0.139 0.000 1.191 125 R HN -0.034 nan 8.270 nan 0.000 0.444 126 V N 4.833 124.794 119.914 0.079 0.000 2.407 126 V HA 0.286 4.409 4.120 0.005 0.000 0.291 126 V C -0.308 175.689 176.094 -0.161 0.000 1.018 126 V CA -0.627 61.582 62.300 -0.150 0.000 0.842 126 V CB 1.542 33.175 31.823 -0.317 0.000 0.996 126 V HN 0.772 nan 8.190 nan 0.000 0.426 127 Q N 3.874 123.534 119.800 -0.234 0.000 2.226 127 Q HA 0.685 5.028 4.340 0.005 0.000 0.256 127 Q C -1.891 173.860 176.000 -0.415 0.000 0.962 127 Q CA -0.464 55.245 55.803 -0.156 0.000 0.887 127 Q CB 1.779 30.499 28.738 -0.029 0.000 1.282 127 Q HN 0.560 nan 8.270 nan 0.000 0.449 128 F N 1.331 121.355 119.950 0.123 0.000 2.540 128 F HA 0.493 5.023 4.527 0.005 0.000 0.317 128 F C -0.369 175.520 175.800 0.148 0.000 1.104 128 F CA -0.777 57.287 58.000 0.106 0.000 0.913 128 F CB 2.211 41.256 39.000 0.076 0.000 1.170 128 F HN 0.441 nan 8.300 nan 0.000 0.450 129 K N 3.002 123.568 120.400 0.276 0.000 2.541 129 K HA 0.774 5.097 4.320 0.005 0.000 0.250 129 K C -1.813 174.896 176.600 0.182 0.000 0.950 129 K CA -0.642 55.771 56.287 0.210 0.000 0.805 129 K CB 1.789 34.368 32.500 0.132 0.000 1.166 129 K HN 0.541 nan 8.250 nan 0.000 0.430 130 V N -0.434 119.584 119.914 0.174 0.000 3.007 130 V HA 0.493 4.616 4.120 0.005 0.000 0.311 130 V C -0.554 175.583 176.094 0.072 0.000 1.120 130 V CA -1.109 61.258 62.300 0.112 0.000 0.980 130 V CB 1.743 33.606 31.823 0.068 0.000 1.033 130 V HN 0.827 nan 8.190 nan 0.000 0.429 131 D N 1.250 121.671 120.400 0.035 0.000 2.455 131 D HA 0.030 4.674 4.640 0.005 0.000 0.241 131 D C 0.861 177.108 176.300 -0.087 0.000 1.138 131 D CA 0.065 54.068 54.000 0.004 0.000 0.877 131 D CB 1.624 42.449 40.800 0.042 0.000 1.187 131 D HN 0.743 nan 8.370 nan 0.000 0.451 132 L N 4.912 126.112 121.223 -0.039 0.000 2.265 132 L HA -0.111 4.232 4.340 0.005 0.000 0.215 132 L C 2.110 178.905 176.870 -0.126 0.000 1.117 132 L CA 1.558 56.367 54.840 -0.051 0.000 0.782 132 L CB -0.128 41.924 42.059 -0.011 0.000 0.914 132 L HN 0.404 nan 8.230 nan 0.000 0.441 133 R N -0.849 119.532 120.500 -0.199 0.000 2.275 133 R HA 0.024 4.367 4.340 0.005 0.000 0.199 133 R C 0.555 176.398 176.300 -0.762 0.000 0.989 133 R CA 0.224 56.151 56.100 -0.289 0.000 1.016 133 R CB -0.316 29.951 30.300 -0.056 0.000 0.918 133 R HN 0.255 nan 8.270 nan 0.000 0.473 134 N N 2.002 120.112 118.700 -0.983 0.000 2.895 134 N HA -0.040 4.703 4.740 0.005 0.000 0.277 134 N C 0.436 175.700 175.510 -0.410 0.000 1.185 134 N CA 0.197 52.612 53.050 -1.057 0.000 1.106 134 N CB 0.406 38.444 38.487 -0.748 0.000 1.422 134 N HN 0.099 nan 8.380 nan 0.000 0.521 135 E N 1.260 121.289 120.200 -0.285 0.000 2.110 135 E HA -0.204 4.149 4.350 0.005 0.000 0.193 135 E C 1.514 178.041 176.600 -0.122 0.000 0.988 135 E CA 0.620 56.936 56.400 -0.140 0.000 0.804 135 E CB 0.125 29.779 29.700 -0.076 0.000 0.745 135 E HN 0.598 nan 8.360 nan 0.000 0.458 136 R N 0.864 121.295 120.500 -0.115 0.000 2.080 136 R HA -0.110 4.234 4.340 0.005 0.000 0.236 136 R C 2.435 178.617 176.300 -0.196 0.000 1.137 136 R CA 1.790 57.812 56.100 -0.130 0.000 0.943 136 R CB -0.078 30.149 30.300 -0.123 0.000 0.846 136 R HN 0.001 nan 8.270 nan 0.000 0.431 137 S N 0.782 116.353 115.700 -0.214 0.000 2.382 137 S HA -0.175 4.299 4.470 0.005 0.000 0.228 137 S C 1.838 176.274 174.600 -0.272 0.000 1.027 137 S CA 1.348 59.401 58.200 -0.245 0.000 0.991 137 S CB -0.158 62.927 63.200 -0.192 0.000 0.823 137 S HN 0.444 nan 8.310 nan 0.000 0.469 138 Q N 0.499 120.178 119.800 -0.202 0.000 2.124 138 Q HA -0.033 4.310 4.340 0.005 0.000 0.202 138 Q C 2.412 178.294 176.000 -0.198 0.000 0.977 138 Q CA 1.010 56.708 55.803 -0.175 0.000 0.850 138 Q CB -0.119 28.620 28.738 0.002 0.000 0.901 138 Q HN 0.447 nan 8.270 nan 0.000 0.429 139 R N 0.012 120.417 120.500 -0.160 0.000 2.075 139 R HA -0.052 4.291 4.340 0.005 0.000 0.232 139 R C 2.271 178.455 176.300 -0.193 0.000 1.126 139 R CA 1.060 57.076 56.100 -0.140 0.000 0.963 139 R CB -0.299 29.935 30.300 -0.109 0.000 0.858 139 R HN 0.187 nan 8.270 nan 0.000 0.435 140 A N 1.256 123.930 122.820 -0.244 0.000 1.933 140 A HA -0.110 4.213 4.320 0.005 0.000 0.218 140 A C 2.159 179.537 177.584 -0.343 0.000 1.175 140 A CA 1.103 52.976 52.037 -0.273 0.000 0.628 140 A CB -0.448 18.373 19.000 -0.298 0.000 0.814 140 A HN 0.166 nan 8.150 nan 0.000 0.444 141 L N -0.772 120.163 121.223 -0.479 0.000 2.141 141 L HA -0.171 4.172 4.340 0.005 0.000 0.209 141 L C 2.517 179.126 176.870 -0.435 0.000 1.094 141 L CA 1.424 55.870 54.840 -0.656 0.000 0.763 141 L CB -0.495 40.859 42.059 -1.174 0.000 0.908 141 L HN 0.472 nan 8.230 nan 0.000 0.437 142 E N 0.229 120.250 120.200 -0.299 0.000 2.106 142 E HA -0.166 4.187 4.350 0.005 0.000 0.192 142 E C 2.335 178.873 176.600 -0.103 0.000 0.984 142 E CA 1.029 57.363 56.400 -0.109 0.000 0.806 142 E CB -0.177 29.502 29.700 -0.035 0.000 0.750 142 E HN 0.479 nan 8.360 nan 0.000 0.458 143 A N 1.445 124.184 122.820 -0.135 0.000 1.933 143 A HA -0.159 4.164 4.320 0.005 0.000 0.218 143 A C 2.201 179.717 177.584 -0.112 0.000 1.175 143 A CA 1.029 52.998 52.037 -0.113 0.000 0.628 143 A CB -0.527 18.398 19.000 -0.126 0.000 0.814 143 A HN 0.251 nan 8.150 nan 0.000 0.444 144 L N -0.969 120.163 121.223 -0.152 0.000 2.191 144 L HA 0.109 4.452 4.340 0.005 0.000 0.212 144 L C 1.591 178.423 176.870 -0.063 0.000 1.103 144 L CA 2.194 56.960 54.840 -0.123 0.000 0.769 144 L CB -0.274 41.660 42.059 -0.208 0.000 0.908 144 L HN 0.801 nan 8.230 nan 0.000 0.438 145 G N -2.094 106.670 108.800 -0.060 0.000 2.163 145 G HA2 -0.144 3.819 3.960 0.005 0.000 0.213 145 G HA3 -0.144 3.819 3.960 0.005 0.000 0.213 145 G C 0.460 175.387 174.900 0.045 0.000 0.991 145 G CA 0.111 45.207 45.100 -0.006 0.000 0.653 145 G HN 0.856 nan 8.290 nan 0.000 0.518 146 A N -0.098 122.740 122.820 0.031 0.000 2.445 146 A HA 0.631 4.954 4.320 0.005 0.000 0.242 146 A C 0.706 178.441 177.584 0.250 0.000 1.075 146 A CA 0.437 52.565 52.037 0.152 0.000 0.777 146 A CB 0.801 19.836 19.000 0.058 0.000 1.013 146 A HN 1.156 nan 8.150 nan 0.000 0.493 147 V N 3.369 123.441 119.914 0.263 0.000 2.432 147 V HA 0.223 4.346 4.120 0.005 0.000 0.275 147 V C 0.968 177.156 176.094 0.156 0.000 1.043 147 V CA -0.358 62.056 62.300 0.190 0.000 0.925 147 V CB 1.054 32.946 31.823 0.115 0.000 0.985 147 V HN 0.900 nan 8.190 nan 0.000 0.466 148 R N 3.690 124.191 120.500 0.001 0.000 2.291 148 R HA 0.152 4.495 4.340 0.005 0.000 0.333 148 R C 0.815 176.974 176.300 -0.235 0.000 1.082 148 R CA -0.019 55.822 56.100 -0.432 0.000 0.948 148 R CB 0.392 30.462 30.300 -0.382 0.000 1.009 148 R HN 0.801 nan 8.270 nan 0.000 0.460 149 E N 2.293 122.363 120.200 -0.217 0.000 2.190 149 E HA 0.112 4.465 4.350 0.005 0.000 0.191 149 E C 0.627 177.161 176.600 -0.109 0.000 0.978 149 E CA 0.554 56.891 56.400 -0.104 0.000 0.839 149 E CB 0.479 30.152 29.700 -0.045 0.000 0.787 149 E HN 0.862 nan 8.360 nan 0.000 0.473 150 G N -0.265 108.442 108.800 -0.154 0.000 2.324 150 G HA2 0.200 4.163 3.960 0.005 0.000 0.293 150 G HA3 0.200 4.163 3.960 0.005 0.000 0.293 150 G C -1.755 173.083 174.900 -0.103 0.000 1.297 150 G CA -0.916 44.118 45.100 -0.109 0.000 0.853 150 G HN -0.043 nan 8.290 nan 0.000 0.535 151 V N 0.844 120.720 119.914 -0.064 0.000 2.409 151 V HA 0.483 4.606 4.120 0.005 0.000 0.291 151 V C 0.208 176.289 176.094 -0.021 0.000 1.020 151 V CA -0.558 61.717 62.300 -0.042 0.000 0.848 151 V CB 1.317 33.120 31.823 -0.034 0.000 0.990 151 V HN 0.604 nan 8.190 nan 0.000 0.430 152 L N 6.174 127.394 121.223 -0.006 0.000 2.312 152 L HA 0.449 4.792 4.340 0.005 0.000 0.287 152 L C 0.684 177.561 176.870 0.012 0.000 1.091 152 L CA -0.279 54.563 54.840 0.004 0.000 0.846 152 L CB 0.151 42.221 42.059 0.017 0.000 1.219 152 L HN 0.568 nan 8.230 nan 0.000 0.439 153 R N 4.966 125.466 120.500 -0.001 0.000 2.442 153 R HA 0.126 4.469 4.340 0.005 0.000 0.291 153 R C 0.175 176.473 176.300 -0.004 0.000 1.069 153 R CA -0.631 55.468 56.100 -0.003 0.000 1.022 153 R CB 0.276 30.563 30.300 -0.021 0.000 0.976 153 R HN 0.346 nan 8.270 nan 0.000 0.443 154 K N 1.257 121.672 120.400 0.024 0.000 3.148 154 K HA -0.248 4.075 4.320 0.005 0.000 0.267 154 K C -0.030 176.631 176.600 0.103 0.000 0.996 154 K CA 0.729 57.044 56.287 0.047 0.000 0.737 154 K CB -1.528 30.852 32.500 -0.199 0.000 1.308 154 K HN 0.666 nan 8.250 nan 0.000 0.470 155 N N 1.069 119.837 118.700 0.113 0.000 2.463 155 N HA -0.057 4.686 4.740 0.005 0.000 0.181 155 N C 0.328 175.924 175.510 0.144 0.000 1.078 155 N CA 0.723 53.836 53.050 0.105 0.000 0.902 155 N CB 0.406 38.938 38.487 0.074 0.000 0.970 155 N HN 0.612 nan 8.380 nan 0.000 0.451 156 R N -1.486 119.131 120.500 0.195 0.000 2.739 156 R HA 0.467 4.810 4.340 0.005 0.000 0.271 156 R C -1.299 175.102 176.300 0.168 0.000 1.010 156 R CA -0.987 55.211 56.100 0.164 0.000 0.897 156 R CB 1.345 31.714 30.300 0.116 0.000 1.236 156 R HN -0.128 nan 8.270 nan 0.000 0.466 157 R N 2.229 122.747 120.500 0.029 0.000 2.637 157 R HA 0.496 4.839 4.340 0.005 0.000 0.291 157 R C -0.742 175.471 176.300 -0.144 0.000 0.963 157 R CA -0.692 55.267 56.100 -0.235 0.000 0.901 157 R CB 1.467 31.524 30.300 -0.403 0.000 1.160 157 R HN 0.630 nan 8.270 nan 0.000 0.457 158 L N 4.784 125.903 121.223 -0.174 0.000 2.416 158 L HA 0.400 4.743 4.340 0.005 0.000 0.262 158 L C -1.519 175.295 176.870 -0.093 0.000 1.093 158 L CA -2.218 52.574 54.840 -0.081 0.000 0.801 158 L CB 1.130 43.161 42.059 -0.047 0.000 1.191 158 L HN 0.540 nan 8.230 nan 0.000 0.459 159 P HA -0.177 nan 4.420 nan 0.000 0.217 159 P C 0.571 177.839 177.300 -0.054 0.000 1.148 159 P CA 1.113 64.187 63.100 -0.043 0.000 0.828 159 P CB 0.006 31.694 31.700 -0.021 0.000 0.783 160 D N -1.884 118.484 120.400 -0.052 0.000 2.363 160 D HA 0.056 4.699 4.640 0.005 0.000 0.226 160 D C 1.415 177.671 176.300 -0.074 0.000 1.020 160 D CA 0.718 54.689 54.000 -0.047 0.000 0.892 160 D CB -0.948 39.835 40.800 -0.028 0.000 0.900 160 D HN 0.246 nan 8.370 nan 0.000 0.531 161 G N -0.788 107.932 108.800 -0.134 0.000 2.195 161 G HA2 -0.173 3.790 3.960 0.005 0.000 0.246 161 G HA3 -0.173 3.790 3.960 0.005 0.000 0.246 161 G C 0.522 175.225 174.900 -0.328 0.000 0.984 161 G CA 0.173 45.147 45.100 -0.209 0.000 0.633 161 G HN 0.839 nan 8.290 nan 0.000 0.525 162 A N -0.297 122.390 122.820 -0.222 0.000 2.332 162 A HA 0.773 5.096 4.320 0.005 0.000 0.258 162 A C -0.171 177.228 177.584 -0.309 0.000 1.087 162 A CA -0.002 51.942 52.037 -0.154 0.000 0.802 162 A CB 0.404 19.394 19.000 -0.018 0.000 1.042 162 A HN 0.626 nan 8.150 nan 0.000 0.489 163 F N 0.603 120.579 119.950 0.043 0.000 2.470 163 F HA 0.665 5.194 4.527 0.004 0.000 0.329 163 F C 0.841 176.673 175.800 0.054 0.000 1.072 163 F CA -0.348 57.680 58.000 0.045 0.000 0.989 163 F CB 1.584 40.605 39.000 0.036 0.000 1.193 163 F HN 0.399 nan 8.300 nan 0.000 0.481 164 R N 0.696 121.350 120.500 0.256 0.000 2.795 164 R HA 0.390 4.733 4.340 0.005 0.000 0.275 164 R C -1.641 174.750 176.300 0.152 0.000 0.981 164 R CA -1.078 55.128 56.100 0.176 0.000 0.917 164 R CB 1.856 32.248 30.300 0.154 0.000 1.202 164 R HN 0.517 nan 8.270 nan 0.000 0.469 165 D N 0.675 121.138 120.400 0.106 0.000 2.175 165 D HA 0.305 4.948 4.640 0.005 0.000 0.248 165 D C -0.687 175.651 176.300 0.064 0.000 1.047 165 D CA -0.130 53.914 54.000 0.072 0.000 0.883 165 D CB 1.312 42.138 40.800 0.044 0.000 1.180 165 D HN 0.135 nan 8.370 nan 0.000 0.438 166 D N 0.453 120.887 120.400 0.057 0.000 2.278 166 D HA 0.301 4.944 4.640 0.005 0.000 0.245 166 D C -0.420 175.903 176.300 0.038 0.000 1.052 166 D CA -0.451 53.586 54.000 0.060 0.000 0.834 166 D CB 2.145 42.987 40.800 0.071 0.000 1.194 166 D HN -0.057 nan 8.370 nan 0.000 0.481 167 V N 2.416 122.360 119.914 0.049 0.000 2.439 167 V HA 0.295 4.418 4.120 0.005 0.000 0.282 167 V C 0.349 176.464 176.094 0.036 0.000 1.039 167 V CA -0.726 61.576 62.300 0.002 0.000 0.913 167 V CB 1.712 33.556 31.823 0.034 0.000 0.983 167 V HN 0.243 nan 8.190 nan 0.000 0.460 168 V N 5.707 125.583 119.914 -0.063 0.000 2.427 168 V HA 0.514 4.637 4.120 0.005 0.000 0.286 168 V C -0.803 175.234 176.094 -0.094 0.000 1.034 168 V CA -0.566 61.742 62.300 0.015 0.000 0.893 168 V CB 1.220 33.050 31.823 0.012 0.000 0.982 168 V HN 0.746 nan 8.190 nan 0.000 0.452 169 Y N 1.936 122.320 120.300 0.140 0.000 2.570 169 Y HA 0.739 5.292 4.550 0.005 0.000 0.345 169 Y C 0.365 176.414 175.900 0.248 0.000 1.014 169 Y CA -0.520 57.685 58.100 0.175 0.000 1.063 169 Y CB 2.524 41.097 38.460 0.188 0.000 1.272 169 Y HN 0.708 nan 8.280 nan 0.000 0.477 170 S N 0.028 115.973 115.700 0.410 0.000 2.570 170 S HA 0.826 5.299 4.470 0.005 0.000 0.270 170 S C -2.087 172.725 174.600 0.352 0.000 1.149 170 S CA -0.804 57.602 58.200 0.344 0.000 0.837 170 S CB 1.538 64.857 63.200 0.200 0.000 1.124 170 S HN 0.373 nan 8.310 nan 0.000 0.465 171 V N 2.497 122.640 119.914 0.383 0.000 2.487 171 V HA 0.489 4.612 4.120 0.005 0.000 0.298 171 V C -0.461 175.844 176.094 0.352 0.000 1.028 171 V CA -0.652 61.870 62.300 0.371 0.000 0.860 171 V CB 1.340 33.477 31.823 0.523 0.000 0.991 171 V HN 0.888 nan 8.190 nan 0.000 0.427 172 L N 3.301 124.629 121.223 0.175 0.000 2.375 172 L HA 0.499 4.843 4.340 0.005 0.000 0.268 172 L C 1.555 178.374 176.870 -0.085 0.000 1.058 172 L CA -0.735 54.188 54.840 0.138 0.000 0.803 172 L CB 0.965 43.080 42.059 0.094 0.000 1.212 172 L HN 0.572 nan 8.230 nan 0.000 0.451 173 K N 1.450 121.844 120.400 -0.010 0.000 2.074 173 K HA -0.214 4.109 4.320 0.005 0.000 0.209 173 K C 1.537 178.053 176.600 -0.140 0.000 1.048 173 K CA 1.909 58.087 56.287 -0.182 0.000 0.926 173 K CB 0.035 32.592 32.500 0.094 0.000 0.713 173 K HN 0.572 nan 8.250 nan 0.000 0.444 174 E N 0.473 120.644 120.200 -0.047 0.000 2.204 174 E HA -0.146 4.207 4.350 0.005 0.000 0.195 174 E C 1.592 178.157 176.600 -0.058 0.000 0.990 174 E CA 1.562 57.942 56.400 -0.033 0.000 0.821 174 E CB -0.063 29.632 29.700 -0.007 0.000 0.750 174 E HN 0.545 nan 8.360 nan 0.000 0.477 175 E N -0.252 119.905 120.200 -0.072 0.000 2.385 175 E HA -0.059 4.294 4.350 0.005 0.000 0.194 175 E C 1.397 177.940 176.600 -0.095 0.000 1.013 175 E CA -0.068 56.296 56.400 -0.061 0.000 0.866 175 E CB -0.181 29.516 29.700 -0.005 0.000 0.832 175 E HN 0.411 nan 8.360 nan 0.000 0.500 176 W N 2.687 123.735 121.300 -0.420 0.000 2.318 176 W HA -0.127 4.535 4.660 0.004 0.000 0.313 176 W C -1.283 175.116 176.519 -0.201 0.000 1.221 176 W CA 1.179 58.242 57.345 -0.470 0.000 1.266 176 W CB -1.009 27.881 29.460 -0.949 0.000 1.150 176 W HN 0.041 nan 8.180 nan 0.000 0.496 177 P HA -0.158 nan 4.420 nan 0.000 0.216 177 P C 1.799 178.831 177.300 -0.447 0.000 1.153 177 P CA 3.148 65.908 63.100 -0.568 0.000 0.858 177 P CB -0.798 30.742 31.700 -0.266 0.000 0.789 178 G N -0.648 107.982 108.800 -0.284 0.000 2.402 178 G HA2 -0.206 3.757 3.960 0.005 0.000 0.216 178 G HA3 -0.206 3.757 3.960 0.005 0.000 0.216 178 G C 1.639 176.417 174.900 -0.202 0.000 1.162 178 G CA 0.558 45.543 45.100 -0.192 0.000 0.777 178 G HN 0.155 nan 8.290 nan 0.000 0.539 179 V N 0.708 120.492 119.914 -0.216 0.000 2.358 179 V HA -0.130 3.993 4.120 0.005 0.000 0.246 179 V C 2.684 178.629 176.094 -0.249 0.000 1.047 179 V CA 2.193 64.416 62.300 -0.128 0.000 1.035 179 V CB -0.320 31.548 31.823 0.076 0.000 0.658 179 V HN 0.421 nan 8.190 nan 0.000 0.452 180 K N 0.221 120.193 120.400 -0.713 0.000 2.063 180 K HA -0.204 4.119 4.320 0.005 0.000 0.208 180 K C 2.186 178.652 176.600 -0.224 0.000 1.048 180 K CA 1.643 57.487 56.287 -0.737 0.000 0.928 180 K CB -0.321 31.360 32.500 -1.366 0.000 0.713 180 K HN 0.432 nan 8.250 nan 0.000 0.442 181 A N 1.450 124.127 122.820 -0.238 0.000 1.902 181 A HA -0.170 4.153 4.320 0.005 0.000 0.217 181 A C 2.076 179.615 177.584 -0.076 0.000 1.181 181 A CA 1.495 53.462 52.037 -0.116 0.000 0.623 181 A CB -0.443 18.486 19.000 -0.119 0.000 0.818 181 A HN 0.347 nan 8.150 nan 0.000 0.443 182 R N -0.628 119.820 120.500 -0.087 0.000 2.075 182 R HA -0.002 4.341 4.340 0.005 0.000 0.232 182 R C 2.081 178.342 176.300 -0.066 0.000 1.126 182 R CA 1.365 57.424 56.100 -0.069 0.000 0.963 182 R CB -0.522 29.738 30.300 -0.066 0.000 0.858 182 R HN 0.483 nan 8.270 nan 0.000 0.435 183 L N 0.811 122.012 121.223 -0.038 0.000 2.046 183 L HA -0.190 4.153 4.340 0.005 0.000 0.208 183 L C 2.263 179.044 176.870 -0.150 0.000 1.077 183 L CA 1.491 56.307 54.840 -0.040 0.000 0.747 183 L CB -0.345 41.802 42.059 0.148 0.000 0.896 183 L HN 0.249 nan 8.230 nan 0.000 0.432 184 E N -0.089 120.067 120.200 -0.072 0.000 2.110 184 E HA -0.216 4.137 4.350 0.005 0.000 0.193 184 E C 2.244 178.803 176.600 -0.069 0.000 0.988 184 E CA 1.065 57.433 56.400 -0.053 0.000 0.804 184 E CB -0.164 29.619 29.700 0.140 0.000 0.745 184 E HN 0.506 nan 8.360 nan 0.000 0.458 185 A N 1.230 124.015 122.820 -0.058 0.000 2.019 185 A HA -0.155 4.168 4.320 0.005 0.000 0.219 185 A C 1.961 179.492 177.584 -0.088 0.000 1.164 185 A CA 1.114 53.120 52.037 -0.051 0.000 0.644 185 A CB -0.216 18.756 19.000 -0.046 0.000 0.805 185 A HN 0.080 nan 8.150 nan 0.000 0.449 186 R N -1.223 119.191 120.500 -0.143 0.000 2.254 186 R HA 0.313 4.656 4.340 0.005 0.000 0.195 186 R C 1.400 177.551 176.300 -0.249 0.000 0.957 186 R CA 0.412 56.412 56.100 -0.167 0.000 1.024 186 R CB -0.036 30.167 30.300 -0.162 0.000 0.952 186 R HN 0.449 nan 8.270 nan 0.000 0.484 187 L N -1.009 119.969 121.223 -0.409 0.000 2.425 187 L HA 0.210 4.553 4.340 0.005 0.000 0.215 187 L C -0.077 176.500 176.870 -0.487 0.000 1.065 187 L CA 0.327 54.781 54.840 -0.643 0.000 0.842 187 L CB 0.301 41.589 42.059 -1.285 0.000 1.033 187 L HN 0.003 nan 8.230 nan 0.000 0.474 188 Y N -0.635 119.667 120.300 0.003 0.000 2.633 188 Y HA 0.704 5.257 4.550 0.006 0.000 0.339 188 Y C 0.857 176.753 175.900 -0.006 0.000 1.045 188 Y CA -0.969 57.132 58.100 0.001 0.000 1.098 188 Y CB 0.341 38.770 38.460 -0.052 0.000 1.296 188 Y HN 0.081 nan 8.280 nan 0.000 0.494 189 G N 0.215 109.122 108.800 0.177 0.000 2.750 189 G HA2 0.030 3.993 3.960 0.005 0.000 0.228 189 G HA3 0.030 3.993 3.960 0.005 0.000 0.228 189 G C 0.761 175.697 174.900 0.061 0.000 1.367 189 G CA 0.148 45.301 45.100 0.088 0.000 0.871 189 G HN 1.340 nan 8.290 nan 0.000 0.560 190 A N -0.676 122.166 122.820 0.038 0.000 2.015 190 A HA 0.196 4.519 4.320 0.005 0.000 0.219 190 A C 2.771 180.366 177.584 0.019 0.000 1.163 190 A CA 3.123 55.175 52.037 0.026 0.000 0.646 190 A CB -0.738 18.272 19.000 0.017 0.000 0.806 190 A HN 2.289 nan 8.150 nan 0.000 0.448 191 S N -1.201 114.508 115.700 0.015 0.000 2.377 191 S HA 0.139 4.612 4.470 0.005 0.000 0.223 191 S C 1.777 176.369 174.600 -0.014 0.000 1.030 191 S CA 1.209 59.408 58.200 -0.002 0.000 0.970 191 S CB -0.568 62.627 63.200 -0.008 0.000 0.830 191 S HN 0.609 nan 8.310 nan 0.000 0.473 192 G N 0.427 109.222 108.800 -0.008 0.000 2.939 192 G HA2 0.226 4.189 3.960 0.005 0.000 0.216 192 G HA3 0.226 4.189 3.960 0.005 0.000 0.216 192 G C 0.392 175.292 174.900 -0.000 0.000 1.125 192 G CA -0.134 44.939 45.100 -0.045 0.000 0.766 192 G HN 0.512 nan 8.290 nan 0.000 0.541 193 N N 0.853 119.590 118.700 0.062 0.000 2.673 193 N HA 0.252 4.995 4.740 0.005 0.000 0.265 193 N C -2.365 173.197 175.510 0.087 0.000 1.709 193 N CA -1.180 51.944 53.050 0.122 0.000 0.792 193 N CB 1.211 39.827 38.487 0.214 0.000 1.286 193 N HN 0.045 nan 8.380 nan 0.000 0.506 194 P HA 0.000 nan 4.420 nan 0.000 0.216 194 P CA 0.000 63.124 63.100 0.040 0.000 0.800 194 P CB 0.000 31.715 31.700 0.025 0.000 0.726