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 3l0h_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEKPKLHYFN ARGRMESTRA LLAAAGVEFE EKFIKSAEDL DKLRNDGYLM DATA SEQUENCE FQQVPMVEID GMKLVQTRAI LNYIASKYNL YGKDIKERAL IDMYIEGIAD DATA SEQUENCE LGEMILLLPV CPPEEKDAKL ALIKEKIKNR YFPAFEKVLK SHGQDYLVGN DATA SEQUENCE KLSRADIHLV ELLYYVEELD SSLISSFPLL KALKTRISNL PTVKKFLQPG DATA SEQUENCE SPRKPPMDEK SLEEARKIFR F 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.605 177.584 0.035 0.000 1.274 2 A CA 0.000 52.056 52.037 0.032 0.000 0.836 2 A CB 0.000 19.020 19.000 0.032 0.000 0.831 3 E N 1.368 121.594 120.200 0.044 0.000 2.199 3 E HA 0.414 4.763 4.350 -0.001 0.000 0.265 3 E C -1.353 175.285 176.600 0.064 0.000 0.882 3 E CA -0.824 55.604 56.400 0.047 0.000 0.759 3 E CB 1.963 31.689 29.700 0.043 0.000 1.148 3 E HN 0.402 nan 8.360 nan 0.000 0.412 4 K N 2.608 123.044 120.400 0.061 0.000 2.518 4 K HA 0.053 4.372 4.320 -0.001 0.000 0.276 4 K C -2.270 174.392 176.600 0.103 0.000 0.974 4 K CA -0.891 55.445 56.287 0.082 0.000 0.986 4 K CB -0.240 32.296 32.500 0.061 0.000 0.901 4 K HN 0.164 nan 8.250 nan 0.000 0.497 5 P HA 0.064 nan 4.420 nan 0.000 0.271 5 P C -1.105 176.263 177.300 0.114 0.000 1.218 5 P CA -0.132 63.044 63.100 0.127 0.000 0.780 5 P CB 0.594 32.376 31.700 0.137 0.000 0.901 6 K N 2.791 123.222 120.400 0.053 0.000 2.394 6 K HA 0.391 4.710 4.320 -0.001 0.000 0.260 6 K C -1.273 175.265 176.600 -0.104 0.000 0.967 6 K CA -0.679 55.597 56.287 -0.018 0.000 0.855 6 K CB 0.386 32.868 32.500 -0.031 0.000 1.101 6 K HN 0.231 nan 8.250 nan 0.000 0.433 7 L N 5.443 126.582 121.223 -0.141 0.000 2.257 7 L HA 0.251 4.590 4.340 -0.001 0.000 0.290 7 L C -0.182 176.557 176.870 -0.219 0.000 1.044 7 L CA -0.171 54.589 54.840 -0.133 0.000 0.810 7 L CB 0.843 42.835 42.059 -0.111 0.000 1.193 7 L HN 0.536 nan 8.230 nan 0.000 0.425 8 H N 4.640 123.783 119.070 0.122 0.000 2.597 8 H HA 0.420 4.975 4.556 -0.001 0.000 0.303 8 H C -1.099 174.450 175.328 0.368 0.000 1.057 8 H CA -0.164 55.998 56.048 0.190 0.000 1.261 8 H CB 1.122 30.994 29.762 0.183 0.000 1.397 8 H HN 0.495 nan 8.280 nan 0.000 0.461 9 Y N 2.506 122.983 120.300 0.296 0.000 2.750 9 Y HA 0.161 4.711 4.550 -0.000 0.000 0.335 9 Y C -1.055 175.167 175.900 0.536 0.000 1.252 9 Y CA -1.756 56.595 58.100 0.418 0.000 1.064 9 Y CB 1.207 39.877 38.460 0.350 0.000 1.321 9 Y HN 0.449 nan 8.280 nan 0.000 0.451 10 F N 1.502 121.327 119.950 -0.209 0.000 2.403 10 F HA 0.407 4.933 4.527 -0.001 0.000 0.320 10 F C 0.378 176.347 175.800 0.282 0.000 1.176 10 F CA -0.790 57.224 58.000 0.024 0.000 1.206 10 F CB 0.556 39.487 39.000 -0.114 0.000 1.235 10 F HN 0.459 nan 8.300 nan 0.000 0.565 11 N N 2.462 121.067 118.700 -0.158 0.000 2.498 11 N HA 0.415 5.155 4.740 -0.001 0.000 0.277 11 N C -1.118 174.082 175.510 -0.517 0.000 1.208 11 N CA 0.492 53.258 53.050 -0.473 0.000 1.029 11 N CB -0.270 37.741 38.487 -0.793 0.000 1.403 11 N HN 0.950 nan 8.380 nan 0.000 0.500 12 A N 2.748 125.338 122.820 -0.384 0.000 2.550 12 A HA 0.285 4.604 4.320 -0.001 0.000 0.295 12 A C 0.698 178.225 177.584 -0.095 0.000 1.001 12 A CA -0.686 51.105 52.037 -0.409 0.000 0.660 12 A CB 0.651 19.019 19.000 -1.053 0.000 1.308 12 A HN 0.488 nan 8.150 nan 0.000 0.426 13 R N 0.682 121.153 120.500 -0.048 0.000 2.113 13 R HA 0.090 4.429 4.340 -0.001 0.000 0.231 13 R C 1.954 178.300 176.300 0.077 0.000 1.129 13 R CA 2.334 58.439 56.100 0.009 0.000 0.915 13 R CB -0.647 29.608 30.300 -0.076 0.000 0.837 13 R HN 1.917 nan 8.270 nan 0.000 0.430 14 G N 0.632 109.548 108.800 0.193 0.000 2.684 14 G HA2 -0.406 3.553 3.960 -0.001 0.000 0.342 14 G HA3 -0.406 3.553 3.960 -0.001 0.000 0.342 14 G C 0.547 175.469 174.900 0.036 0.000 1.316 14 G CA 1.145 46.425 45.100 0.301 0.000 0.994 14 G HN 0.459 nan 8.290 nan 0.000 0.541 15 R N -0.857 119.574 120.500 -0.115 0.000 2.362 15 R HA 0.315 4.655 4.340 -0.001 0.000 0.227 15 R C 2.249 178.326 176.300 -0.372 0.000 0.905 15 R CA 0.526 56.511 56.100 -0.191 0.000 1.067 15 R CB 0.092 30.336 30.300 -0.092 0.000 1.078 15 R HN 0.377 nan 8.270 nan 0.000 0.516 16 M N 1.033 120.211 119.600 -0.703 0.000 2.506 16 M HA 0.020 4.499 4.480 -0.001 0.000 0.260 16 M C 1.793 177.968 176.300 -0.207 0.000 1.104 16 M CA 1.313 56.312 55.300 -0.501 0.000 1.112 16 M CB 0.197 32.420 32.600 -0.629 0.000 1.401 16 M HN -0.101 nan 8.290 nan 0.000 0.473 17 E N -0.399 119.733 120.200 -0.113 0.000 2.072 17 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 17 E C 1.897 178.530 176.600 0.055 0.000 0.985 17 E CA 1.835 58.261 56.400 0.044 0.000 0.801 17 E CB -0.252 29.523 29.700 0.126 0.000 0.750 17 E HN 0.574 nan 8.360 nan 0.000 0.452 18 S N -1.058 114.655 115.700 0.021 0.000 2.402 18 S HA -0.209 4.260 4.470 -0.001 0.000 0.233 18 S C 2.060 176.645 174.600 -0.026 0.000 1.030 18 S CA 1.727 59.937 58.200 0.016 0.000 1.003 18 S CB -0.940 62.221 63.200 -0.064 0.000 0.813 18 S HN 0.284 nan 8.310 nan 0.000 0.477 19 T N 1.984 116.484 114.554 -0.090 0.000 2.857 19 T HA 0.058 4.407 4.350 -0.001 0.000 0.266 19 T C 1.995 176.544 174.700 -0.251 0.000 1.048 19 T CA 1.086 63.098 62.100 -0.147 0.000 1.139 19 T CB -0.227 68.537 68.868 -0.173 0.000 0.874 19 T HN 0.456 nan 8.240 nan 0.000 0.455 20 R N 1.019 121.384 120.500 -0.225 0.000 2.083 20 R HA -0.037 4.303 4.340 -0.001 0.000 0.237 20 R C 2.727 178.820 176.300 -0.344 0.000 1.137 20 R CA 1.517 57.494 56.100 -0.204 0.000 0.951 20 R CB -0.444 29.956 30.300 0.166 0.000 0.851 20 R HN 0.353 nan 8.270 nan 0.000 0.434 21 A N 0.731 123.313 122.820 -0.397 0.000 1.970 21 A HA -0.085 4.235 4.320 -0.001 0.000 0.216 21 A C 2.008 179.314 177.584 -0.463 0.000 1.170 21 A CA 0.661 52.232 52.037 -0.777 0.000 0.645 21 A CB -0.231 18.569 19.000 -0.333 0.000 0.816 21 A HN 0.184 nan 8.150 nan 0.000 0.447 22 L N -0.317 120.761 121.223 -0.242 0.000 2.044 22 L HA 0.001 4.340 4.340 -0.001 0.000 0.205 22 L C 2.250 179.011 176.870 -0.181 0.000 1.075 22 L CA 1.552 56.289 54.840 -0.172 0.000 0.747 22 L CB -0.550 41.478 42.059 -0.051 0.000 0.903 22 L HN 0.377 nan 8.230 nan 0.000 0.435 23 L N -0.797 120.317 121.223 -0.183 0.000 2.056 23 L HA -0.155 4.185 4.340 -0.001 0.000 0.207 23 L C 2.614 179.439 176.870 -0.076 0.000 1.078 23 L CA 1.192 55.958 54.840 -0.124 0.000 0.749 23 L CB -0.800 41.180 42.059 -0.132 0.000 0.901 23 L HN 0.345 nan 8.230 nan 0.000 0.433 24 A N -0.150 122.632 122.820 -0.064 0.000 1.933 24 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 24 A C 2.496 179.994 177.584 -0.143 0.000 1.175 24 A CA 1.585 53.578 52.037 -0.075 0.000 0.628 24 A CB -0.649 18.271 19.000 -0.134 0.000 0.814 24 A HN 0.403 nan 8.150 nan 0.000 0.444 25 A N -0.244 122.447 122.820 -0.215 0.000 1.972 25 A HA 0.208 4.528 4.320 -0.001 0.000 0.219 25 A C 2.298 179.801 177.584 -0.135 0.000 1.169 25 A CA 1.772 53.716 52.037 -0.155 0.000 0.635 25 A CB -0.738 18.160 19.000 -0.169 0.000 0.810 25 A HN 1.070 nan 8.150 nan 0.000 0.446 26 A N -1.645 121.070 122.820 -0.176 0.000 2.235 26 A HA 0.404 4.723 4.320 -0.001 0.000 0.208 26 A C 1.712 179.143 177.584 -0.254 0.000 1.172 26 A CA 1.158 53.058 52.037 -0.229 0.000 0.786 26 A CB -0.985 17.802 19.000 -0.356 0.000 0.804 26 A HN 1.911 nan 8.150 nan 0.000 0.479 27 G N -1.178 107.515 108.800 -0.177 0.000 2.182 27 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.248 27 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.248 27 G C -0.065 174.742 174.900 -0.156 0.000 1.042 27 G CA 0.177 45.198 45.100 -0.132 0.000 0.775 27 G HN 0.860 nan 8.290 nan 0.000 0.501 28 V N 0.043 119.856 119.914 -0.169 0.000 2.370 28 V HA 0.563 4.682 4.120 -0.001 0.000 0.283 28 V C 0.441 176.559 176.094 0.040 0.000 1.023 28 V CA -0.826 61.391 62.300 -0.138 0.000 0.857 28 V CB 1.725 33.363 31.823 -0.307 0.000 0.985 28 V HN 0.434 nan 8.190 nan 0.000 0.443 29 E N 4.086 124.290 120.200 0.005 0.000 2.331 29 E HA 0.637 4.986 4.350 -0.001 0.000 0.272 29 E C -0.893 175.749 176.600 0.069 0.000 1.036 29 E CA -0.223 56.143 56.400 -0.056 0.000 0.864 29 E CB 0.902 30.550 29.700 -0.086 0.000 1.035 29 E HN 0.520 nan 8.360 nan 0.000 0.408 30 F N -0.056 119.884 119.950 -0.018 0.000 2.626 30 F HA 0.592 5.119 4.527 -0.000 0.000 0.311 30 F C -0.271 175.509 175.800 -0.032 0.000 1.088 30 F CA -1.110 56.879 58.000 -0.019 0.000 0.949 30 F CB 1.059 40.048 39.000 -0.018 0.000 1.322 30 F HN 0.268 nan 8.300 nan 0.000 0.461 31 E N 0.167 120.466 120.200 0.164 0.000 2.254 31 E HA 0.460 4.809 4.350 -0.001 0.000 0.261 31 E C -1.427 175.215 176.600 0.071 0.000 1.051 31 E CA -0.967 55.458 56.400 0.041 0.000 0.902 31 E CB 1.942 31.640 29.700 -0.003 0.000 1.168 31 E HN 0.701 nan 8.360 nan 0.000 0.423 32 E N 1.047 121.180 120.200 -0.111 0.000 2.278 32 E HA 0.199 4.549 4.350 -0.001 0.000 0.272 32 E C -1.604 174.698 176.600 -0.496 0.000 0.890 32 E CA -0.527 55.690 56.400 -0.305 0.000 0.770 32 E CB 1.395 30.863 29.700 -0.387 0.000 1.212 32 E HN 0.141 nan 8.360 nan 0.000 0.415 33 K N 4.870 124.991 120.400 -0.465 0.000 2.367 33 K HA 0.298 4.618 4.320 -0.001 0.000 0.263 33 K C -1.323 175.168 176.600 -0.181 0.000 1.000 33 K CA -0.615 55.485 56.287 -0.312 0.000 0.891 33 K CB 0.465 32.868 32.500 -0.162 0.000 1.117 33 K HN 0.285 nan 8.250 nan 0.000 0.443 34 F N 5.300 125.304 119.950 0.091 0.000 2.466 34 F HA 0.237 4.763 4.527 -0.001 0.000 0.363 34 F C 0.688 176.547 175.800 0.099 0.000 1.109 34 F CA -0.608 57.455 58.000 0.104 0.000 1.161 34 F CB 0.234 39.279 39.000 0.075 0.000 1.117 34 F HN 0.324 nan 8.300 nan 0.000 0.539 35 I N 6.071 126.832 120.570 0.319 0.000 2.587 35 I HA 0.003 4.172 4.170 -0.001 0.000 0.284 35 I C 1.234 177.425 176.117 0.124 0.000 1.134 35 I CA 0.157 61.560 61.300 0.171 0.000 1.410 35 I CB 0.671 38.733 38.000 0.103 0.000 1.392 35 I HN 0.629 nan 8.210 nan 0.000 0.545 36 K N 3.803 124.236 120.400 0.055 0.000 2.402 36 K HA 0.221 4.540 4.320 -0.001 0.000 0.203 36 K C 0.084 176.654 176.600 -0.050 0.000 1.077 36 K CA -0.075 56.225 56.287 0.023 0.000 1.051 36 K CB 0.727 33.251 32.500 0.041 0.000 0.907 36 K HN 0.589 nan 8.250 nan 0.000 0.554 37 S N -1.193 114.450 115.700 -0.095 0.000 2.625 37 S HA 0.612 5.082 4.470 -0.001 0.000 0.271 37 S C 0.776 175.273 174.600 -0.171 0.000 1.161 37 S CA -0.373 57.752 58.200 -0.124 0.000 0.820 37 S CB 1.515 64.669 63.200 -0.077 0.000 1.137 37 S HN 0.034 nan 8.310 nan 0.000 0.470 38 A N 1.096 123.816 122.820 -0.167 0.000 1.883 38 A HA -0.039 4.280 4.320 -0.001 0.000 0.217 38 A C 1.811 179.326 177.584 -0.114 0.000 1.186 38 A CA 2.180 54.120 52.037 -0.163 0.000 0.624 38 A CB -1.539 17.384 19.000 -0.128 0.000 0.822 38 A HN 0.934 nan 8.150 nan 0.000 0.444 39 E N 0.405 120.553 120.200 -0.086 0.000 2.114 39 E HA -0.222 4.127 4.350 -0.001 0.000 0.199 39 E C 1.611 178.173 176.600 -0.064 0.000 1.008 39 E CA 1.633 57.994 56.400 -0.065 0.000 0.810 39 E CB -0.260 29.409 29.700 -0.053 0.000 0.739 39 E HN 0.587 nan 8.360 nan 0.000 0.456 40 D N -0.330 120.030 120.400 -0.066 0.000 2.097 40 D HA -0.140 4.499 4.640 -0.001 0.000 0.195 40 D C 1.906 178.172 176.300 -0.056 0.000 0.989 40 D CA 0.636 54.606 54.000 -0.049 0.000 0.827 40 D CB -0.318 40.465 40.800 -0.030 0.000 0.966 40 D HN 0.081 nan 8.370 nan 0.000 0.456 41 L N 1.243 122.417 121.223 -0.082 0.000 2.042 41 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 41 L C 1.460 178.302 176.870 -0.046 0.000 1.076 41 L CA 1.840 56.642 54.840 -0.063 0.000 0.749 41 L CB -0.518 41.476 42.059 -0.108 0.000 0.893 41 L HN -0.129 nan 8.230 nan 0.000 0.432 42 D N -0.572 119.795 120.400 -0.056 0.000 2.144 42 D HA -0.220 4.419 4.640 -0.001 0.000 0.199 42 D C 2.138 178.401 176.300 -0.062 0.000 0.984 42 D CA 1.228 55.200 54.000 -0.046 0.000 0.834 42 D CB -0.036 40.736 40.800 -0.045 0.000 0.955 42 D HN 0.265 nan 8.370 nan 0.000 0.465 43 K N 0.754 121.106 120.400 -0.080 0.000 2.044 43 K HA -0.101 4.219 4.320 -0.001 0.000 0.210 43 K C 2.038 178.527 176.600 -0.184 0.000 1.049 43 K CA 1.043 57.259 56.287 -0.118 0.000 0.927 43 K CB -0.407 32.028 32.500 -0.109 0.000 0.713 43 K HN 0.138 nan 8.250 nan 0.000 0.443 44 L N -0.094 121.027 121.223 -0.168 0.000 2.179 44 L HA -0.021 4.318 4.340 -0.001 0.000 0.208 44 L C 2.511 179.319 176.870 -0.103 0.000 1.096 44 L CA 0.910 55.619 54.840 -0.217 0.000 0.779 44 L CB -0.290 41.694 42.059 -0.125 0.000 0.922 44 L HN 0.143 nan 8.230 nan 0.000 0.443 45 R N 0.219 120.688 120.500 -0.051 0.000 2.070 45 R HA -0.100 4.239 4.340 -0.001 0.000 0.233 45 R C 1.968 178.251 176.300 -0.028 0.000 1.137 45 R CA 1.538 57.629 56.100 -0.014 0.000 0.945 45 R CB -0.421 29.880 30.300 0.002 0.000 0.845 45 R HN 0.383 nan 8.270 nan 0.000 0.430 46 N N 0.836 119.504 118.700 -0.053 0.000 2.453 46 N HA -0.105 4.634 4.740 -0.001 0.000 0.183 46 N C 0.550 176.023 175.510 -0.062 0.000 1.041 46 N CA 0.991 54.013 53.050 -0.048 0.000 0.900 46 N CB -0.099 38.359 38.487 -0.048 0.000 0.961 46 N HN 0.200 nan 8.380 nan 0.000 0.443 47 D N -0.186 120.137 120.400 -0.129 0.000 2.349 47 D HA 0.103 4.743 4.640 -0.001 0.000 0.224 47 D C 1.160 177.513 176.300 0.088 0.000 1.029 47 D CA 0.385 54.293 54.000 -0.153 0.000 0.879 47 D CB -0.146 40.297 40.800 -0.595 0.000 0.906 47 D HN 0.322 nan 8.370 nan 0.000 0.528 48 G N 0.316 109.175 108.800 0.099 0.000 2.137 48 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.237 48 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.237 48 G C 0.571 175.604 174.900 0.221 0.000 1.002 48 G CA -0.022 45.158 45.100 0.134 0.000 0.702 48 G HN 0.277 nan 8.290 nan 0.000 0.515 49 Y N -0.402 119.850 120.300 -0.081 0.000 2.517 49 Y HA 0.413 4.963 4.550 -0.001 0.000 0.281 49 Y C 1.681 177.517 175.900 -0.107 0.000 1.125 49 Y CA 0.041 58.077 58.100 -0.106 0.000 1.283 49 Y CB 0.415 38.783 38.460 -0.153 0.000 1.042 49 Y HN 0.324 nan 8.280 nan 0.000 0.547 50 L N -0.013 121.246 121.223 0.060 0.000 2.318 50 L HA 0.251 4.591 4.340 -0.001 0.000 0.277 50 L C 1.271 178.077 176.870 -0.107 0.000 1.008 50 L CA -0.251 54.588 54.840 -0.002 0.000 0.846 50 L CB 1.453 43.542 42.059 0.050 0.000 1.220 50 L HN 0.069 nan 8.230 nan 0.000 0.423 51 M N 2.466 121.914 119.600 -0.254 0.000 2.088 51 M HA -0.202 4.277 4.480 -0.001 0.000 0.256 51 M C 0.631 176.529 176.300 -0.669 0.000 1.071 51 M CA 2.443 57.420 55.300 -0.539 0.000 1.097 51 M CB 0.095 32.196 32.600 -0.832 0.000 1.315 51 M HN 0.485 nan 8.290 nan 0.000 0.406 52 F N 0.390 120.359 119.950 0.031 0.000 2.668 52 F HA 0.227 4.754 4.527 -0.001 0.000 0.297 52 F C 0.552 176.378 175.800 0.042 0.000 1.124 52 F CA -0.391 57.628 58.000 0.031 0.000 1.353 52 F CB -0.228 38.787 39.000 0.025 0.000 0.992 52 F HN 0.253 nan 8.300 nan 0.000 0.524 53 Q N -0.732 119.139 119.800 0.119 0.000 2.460 53 Q HA -0.249 4.090 4.340 -0.001 0.000 0.248 53 Q C -0.424 175.665 176.000 0.149 0.000 0.847 53 Q CA 0.836 56.706 55.803 0.112 0.000 1.214 53 Q CB -2.354 26.447 28.738 0.104 0.000 1.523 53 Q HN 0.577 nan 8.270 nan 0.000 0.602 54 Q N -0.405 119.502 119.800 0.177 0.000 2.413 54 Q HA 0.759 5.099 4.340 -0.001 0.000 0.276 54 Q C 0.147 176.278 176.000 0.218 0.000 1.099 54 Q CA -0.674 55.250 55.803 0.202 0.000 0.814 54 Q CB 2.565 31.412 28.738 0.181 0.000 1.379 54 Q HN 0.110 nan 8.270 nan 0.000 0.436 55 V N -2.151 117.933 119.914 0.285 0.000 3.096 55 V HA 0.614 4.734 4.120 -0.001 0.000 0.319 55 V C -2.449 173.853 176.094 0.345 0.000 1.082 55 V CA -2.621 59.886 62.300 0.346 0.000 1.022 55 V CB 0.272 32.383 31.823 0.480 0.000 1.103 55 V HN 0.595 nan 8.190 nan 0.000 0.455 56 P HA 0.193 nan 4.420 nan 0.000 0.264 56 P C -0.610 176.817 177.300 0.212 0.000 1.183 56 P CA 0.269 63.529 63.100 0.266 0.000 0.763 56 P CB 0.191 31.919 31.700 0.047 0.000 0.807 57 M N 3.590 123.340 119.600 0.250 0.000 2.457 57 M HA 0.407 4.886 4.480 -0.001 0.000 0.300 57 M C -1.910 174.521 176.300 0.219 0.000 1.141 57 M CA -0.934 54.481 55.300 0.192 0.000 0.901 57 M CB 2.350 35.048 32.600 0.162 0.000 1.687 57 M HN -0.005 nan 8.290 nan 0.000 0.449 58 V N 4.248 124.238 119.914 0.126 0.000 2.483 58 V HA 0.389 4.508 4.120 -0.001 0.000 0.297 58 V C -0.518 175.612 176.094 0.061 0.000 1.027 58 V CA -0.786 61.569 62.300 0.091 0.000 0.855 58 V CB 1.920 33.758 31.823 0.025 0.000 0.995 58 V HN 0.801 nan 8.190 nan 0.000 0.424 59 E N 5.261 125.513 120.200 0.087 0.000 2.152 59 E HA 0.611 4.960 4.350 -0.001 0.000 0.285 59 E C -0.700 175.918 176.600 0.031 0.000 1.043 59 E CA -0.138 56.284 56.400 0.037 0.000 0.839 59 E CB 2.008 31.747 29.700 0.065 0.000 1.069 59 E HN 0.595 nan 8.360 nan 0.000 0.399 60 I N 2.613 123.182 120.570 -0.000 0.000 2.649 60 I HA 0.088 4.257 4.170 -0.001 0.000 0.289 60 I C -1.325 174.790 176.117 -0.003 0.000 1.222 60 I CA -0.408 60.914 61.300 0.037 0.000 1.046 60 I CB 1.443 39.506 38.000 0.105 0.000 1.272 60 I HN 0.377 nan 8.210 nan 0.000 0.425 61 D N 5.854 126.282 120.400 0.046 0.000 2.699 61 D HA -0.174 4.465 4.640 -0.001 0.000 0.239 61 D C 0.971 177.257 176.300 -0.022 0.000 1.136 61 D CA 1.825 55.848 54.000 0.039 0.000 0.668 61 D CB -1.029 39.841 40.800 0.117 0.000 1.060 61 D HN 1.290 nan 8.370 nan 0.000 0.429 62 G N -1.408 107.374 108.800 -0.030 0.000 2.205 62 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.261 62 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.261 62 G C 0.455 175.301 174.900 -0.090 0.000 0.980 62 G CA 0.767 45.836 45.100 -0.052 0.000 0.632 62 G HN 0.464 nan 8.290 nan 0.000 0.533 63 M N -0.249 119.281 119.600 -0.118 0.000 2.444 63 M HA 0.502 4.981 4.480 -0.001 0.000 0.319 63 M C 0.186 176.403 176.300 -0.139 0.000 1.183 63 M CA -0.355 54.855 55.300 -0.151 0.000 1.032 63 M CB 1.558 34.027 32.600 -0.219 0.000 1.569 63 M HN -0.045 nan 8.290 nan 0.000 0.468 64 K N 2.829 123.138 120.400 -0.151 0.000 2.432 64 K HA 0.454 4.773 4.320 -0.001 0.000 0.226 64 K C -1.232 175.303 176.600 -0.108 0.000 1.057 64 K CA -0.174 56.030 56.287 -0.137 0.000 1.034 64 K CB 0.358 32.730 32.500 -0.213 0.000 1.561 64 K HN 0.578 nan 8.250 nan 0.000 0.492 65 L N 3.848 125.020 121.223 -0.085 0.000 2.369 65 L HA 0.181 4.520 4.340 -0.001 0.000 0.279 65 L C 0.431 177.297 176.870 -0.007 0.000 1.108 65 L CA -0.602 54.199 54.840 -0.065 0.000 0.852 65 L CB 0.419 42.429 42.059 -0.082 0.000 1.169 65 L HN 0.258 nan 8.230 nan 0.000 0.452 66 V N 1.653 121.569 119.914 0.003 0.000 2.975 66 V HA 0.604 4.724 4.120 -0.001 0.000 0.318 66 V C -0.579 175.579 176.094 0.107 0.000 1.077 66 V CA -0.624 61.715 62.300 0.064 0.000 1.000 66 V CB 1.787 33.646 31.823 0.060 0.000 1.066 66 V HN 0.863 nan 8.190 nan 0.000 0.452 67 Q N 1.311 121.187 119.800 0.127 0.000 2.554 67 Q HA -0.128 4.212 4.340 -0.001 0.000 0.224 67 Q C 0.847 176.877 176.000 0.051 0.000 1.291 67 Q CA 0.761 56.626 55.803 0.104 0.000 0.526 67 Q CB -1.616 27.202 28.738 0.133 0.000 0.663 67 Q HN 1.200 nan 8.270 nan 0.000 0.319 68 T N 2.058 116.624 114.554 0.020 0.000 2.592 68 T HA -0.279 4.071 4.350 -0.001 0.000 0.267 68 T C 1.681 176.373 174.700 -0.013 0.000 1.060 68 T CA 2.102 64.191 62.100 -0.018 0.000 1.167 68 T CB -0.073 68.767 68.868 -0.047 0.000 0.863 68 T HN 0.488 nan 8.240 nan 0.000 0.431 69 R N 0.976 121.472 120.500 -0.006 0.000 2.127 69 R HA 0.008 4.347 4.340 -0.001 0.000 0.238 69 R C 2.798 179.123 176.300 0.042 0.000 1.134 69 R CA 1.197 57.300 56.100 0.005 0.000 0.975 69 R CB -0.486 29.822 30.300 0.012 0.000 0.865 69 R HN 0.445 nan 8.270 nan 0.000 0.447 70 A N 1.308 124.161 122.820 0.054 0.000 1.872 70 A HA -0.099 4.220 4.320 -0.001 0.000 0.214 70 A C 2.143 179.776 177.584 0.081 0.000 1.187 70 A CA 0.957 53.037 52.037 0.072 0.000 0.614 70 A CB -0.375 18.663 19.000 0.064 0.000 0.826 70 A HN 0.126 nan 8.150 nan 0.000 0.442 71 I N -0.040 120.563 120.570 0.055 0.000 2.118 71 I HA -0.312 3.857 4.170 -0.001 0.000 0.241 71 I C 2.448 178.616 176.117 0.086 0.000 1.070 71 I CA 1.452 62.791 61.300 0.065 0.000 1.327 71 I CB -0.427 37.587 38.000 0.024 0.000 1.034 71 I HN 0.287 nan 8.210 nan 0.000 0.405 72 L N 0.301 121.544 121.223 0.033 0.000 2.017 72 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 72 L C 2.366 179.234 176.870 -0.004 0.000 1.073 72 L CA 1.283 56.127 54.840 0.007 0.000 0.745 72 L CB -0.847 41.188 42.059 -0.040 0.000 0.894 72 L HN 0.328 nan 8.230 nan 0.000 0.432 73 N N -0.493 118.224 118.700 0.028 0.000 2.104 73 N HA -0.252 4.488 4.740 -0.001 0.000 0.190 73 N C 1.741 177.350 175.510 0.165 0.000 1.024 73 N CA 1.334 54.433 53.050 0.082 0.000 0.853 73 N CB -0.604 38.032 38.487 0.247 0.000 1.008 73 N HN 0.301 nan 8.380 nan 0.000 0.424 74 Y N 1.359 121.687 120.300 0.047 0.000 2.165 74 Y HA -0.072 4.478 4.550 -0.001 0.000 0.286 74 Y C 2.162 178.057 175.900 -0.008 0.000 1.155 74 Y CA 1.317 59.430 58.100 0.022 0.000 1.164 74 Y CB -0.341 38.121 38.460 0.004 0.000 0.978 74 Y HN -0.011 nan 8.280 nan 0.000 0.513 75 I N -0.574 120.006 120.570 0.016 0.000 2.286 75 I HA -0.247 3.923 4.170 -0.001 0.000 0.245 75 I C 2.598 178.707 176.117 -0.013 0.000 1.104 75 I CA 1.015 62.321 61.300 0.011 0.000 1.397 75 I CB -0.623 37.458 38.000 0.134 0.000 1.072 75 I HN 0.273 nan 8.210 nan 0.000 0.417 76 A N -0.128 122.673 122.820 -0.032 0.000 1.902 76 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 76 A C 2.481 180.072 177.584 0.010 0.000 1.181 76 A CA 2.156 54.165 52.037 -0.047 0.000 0.623 76 A CB -0.729 18.122 19.000 -0.248 0.000 0.818 76 A HN 0.342 nan 8.150 nan 0.000 0.443 77 S N -0.756 114.961 115.700 0.027 0.000 2.348 77 S HA -0.151 4.319 4.470 -0.001 0.000 0.221 77 S C 2.062 176.547 174.600 -0.193 0.000 1.033 77 S CA 1.577 59.778 58.200 0.001 0.000 1.010 77 S CB -0.261 62.933 63.200 -0.010 0.000 0.891 77 S HN 0.629 nan 8.310 nan 0.000 0.442 78 K N -0.169 119.964 120.400 -0.445 0.000 2.074 78 K HA -0.145 4.174 4.320 -0.001 0.000 0.209 78 K C 0.260 176.495 176.600 -0.610 0.000 1.048 78 K CA 1.409 57.280 56.287 -0.694 0.000 0.926 78 K CB -0.111 31.695 32.500 -1.156 0.000 0.713 78 K HN 0.425 nan 8.250 nan 0.000 0.444 79 Y N 0.717 120.948 120.300 -0.114 0.000 2.751 79 Y HA 0.263 4.813 4.550 -0.001 0.000 0.289 79 Y C -0.262 175.597 175.900 -0.069 0.000 1.110 79 Y CA -0.844 57.207 58.100 -0.081 0.000 1.251 79 Y CB 0.048 38.462 38.460 -0.077 0.000 1.178 79 Y HN 0.088 nan 8.280 nan 0.000 0.540 80 N N 0.548 119.262 118.700 0.023 0.000 2.735 80 N HA -0.204 4.535 4.740 -0.001 0.000 0.248 80 N C -0.298 175.220 175.510 0.013 0.000 1.083 80 N CA 0.820 53.876 53.050 0.011 0.000 0.703 80 N CB -1.428 37.058 38.487 -0.002 0.000 1.005 80 N HN 0.508 nan 8.380 nan 0.000 0.550 81 L N -1.035 120.206 121.223 0.030 0.000 3.017 81 L HA 0.199 4.539 4.340 -0.001 0.000 0.255 81 L C 0.319 177.218 176.870 0.049 0.000 1.247 81 L CA -0.078 54.761 54.840 -0.002 0.000 1.038 81 L CB 0.098 42.130 42.059 -0.045 0.000 1.380 81 L HN 0.080 nan 8.230 nan 0.000 0.548 82 Y N 0.953 121.224 120.300 -0.050 0.000 2.666 82 Y HA 0.503 5.054 4.550 0.001 0.000 0.264 82 Y C 0.925 176.799 175.900 -0.044 0.000 1.054 82 Y CA -0.652 57.424 58.100 -0.039 0.000 1.121 82 Y CB 0.164 38.603 38.460 -0.035 0.000 1.190 82 Y HN 0.221 nan 8.280 nan 0.000 0.587 83 G N 1.904 110.770 108.800 0.110 0.000 2.750 83 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.228 83 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.228 83 G C 0.710 175.604 174.900 -0.011 0.000 1.367 83 G CA 0.153 45.270 45.100 0.027 0.000 0.871 83 G HN 0.493 nan 8.290 nan 0.000 0.560 84 K N -0.389 119.993 120.400 -0.029 0.000 2.402 84 K HA 0.401 4.721 4.320 -0.001 0.000 0.203 84 K C 0.243 176.813 176.600 -0.049 0.000 1.077 84 K CA 1.046 57.310 56.287 -0.037 0.000 1.051 84 K CB 0.618 33.100 32.500 -0.031 0.000 0.907 84 K HN 0.900 nan 8.250 nan 0.000 0.554 85 D N -0.843 119.521 120.400 -0.060 0.000 2.692 85 D HA 0.036 4.676 4.640 -0.001 0.000 0.303 85 D C 0.539 176.784 176.300 -0.092 0.000 1.278 85 D CA -0.830 53.129 54.000 -0.068 0.000 0.852 85 D CB 0.161 40.932 40.800 -0.048 0.000 1.375 85 D HN -0.083 nan 8.370 nan 0.000 0.453 86 I N -0.019 120.500 120.570 -0.085 0.000 2.286 86 I HA -0.204 3.965 4.170 -0.001 0.000 0.248 86 I C 1.698 177.769 176.117 -0.078 0.000 1.115 86 I CA 1.181 62.425 61.300 -0.094 0.000 1.392 86 I CB 0.005 37.962 38.000 -0.072 0.000 1.065 86 I HN 0.333 nan 8.210 nan 0.000 0.418 87 K N 0.302 120.669 120.400 -0.056 0.000 2.103 87 K HA -0.143 4.176 4.320 -0.001 0.000 0.204 87 K C 1.911 178.481 176.600 -0.049 0.000 1.052 87 K CA 1.211 57.472 56.287 -0.044 0.000 0.945 87 K CB -0.049 32.435 32.500 -0.027 0.000 0.722 87 K HN 0.433 nan 8.250 nan 0.000 0.443 88 E N 0.469 120.640 120.200 -0.049 0.000 2.106 88 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 88 E C 2.063 178.632 176.600 -0.052 0.000 0.984 88 E CA 0.777 57.151 56.400 -0.044 0.000 0.806 88 E CB 0.037 29.721 29.700 -0.027 0.000 0.750 88 E HN 0.144 nan 8.360 nan 0.000 0.458 89 R N 0.583 121.035 120.500 -0.080 0.000 2.148 89 R HA -0.082 4.257 4.340 -0.001 0.000 0.227 89 R C 2.102 178.371 176.300 -0.052 0.000 1.103 89 R CA 1.035 57.074 56.100 -0.103 0.000 0.983 89 R CB -0.056 30.061 30.300 -0.305 0.000 0.874 89 R HN 0.113 nan 8.270 nan 0.000 0.451 90 A N 0.791 123.571 122.820 -0.066 0.000 1.855 90 A HA -0.126 4.193 4.320 -0.001 0.000 0.215 90 A C 2.071 179.599 177.584 -0.094 0.000 1.191 90 A CA 1.171 53.176 52.037 -0.052 0.000 0.613 90 A CB -0.621 18.354 19.000 -0.043 0.000 0.829 90 A HN 0.301 nan 8.150 nan 0.000 0.442 91 L N -0.539 120.582 121.223 -0.169 0.000 2.012 91 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 91 L C 2.557 179.026 176.870 -0.667 0.000 1.073 91 L CA 1.525 56.111 54.840 -0.423 0.000 0.748 91 L CB -0.750 41.084 42.059 -0.376 0.000 0.891 91 L HN 0.382 nan 8.230 nan 0.000 0.431 92 I N 0.008 120.396 120.570 -0.303 0.000 2.118 92 I HA -0.359 3.811 4.170 -0.001 0.000 0.241 92 I C 2.227 178.362 176.117 0.030 0.000 1.070 92 I CA 1.523 62.766 61.300 -0.095 0.000 1.327 92 I CB -0.429 37.643 38.000 0.120 0.000 1.034 92 I HN 0.296 nan 8.210 nan 0.000 0.405 93 D N 0.184 120.634 120.400 0.084 0.000 2.144 93 D HA -0.200 4.440 4.640 -0.001 0.000 0.200 93 D C 2.087 178.459 176.300 0.119 0.000 0.978 93 D CA 1.214 55.295 54.000 0.134 0.000 0.833 93 D CB -0.180 40.700 40.800 0.135 0.000 0.961 93 D HN 0.350 nan 8.370 nan 0.000 0.470 94 M N -0.299 119.342 119.600 0.069 0.000 2.086 94 M HA -0.241 4.238 4.480 -0.001 0.000 0.261 94 M C 1.742 178.246 176.300 0.339 0.000 1.067 94 M CA 1.409 56.800 55.300 0.151 0.000 1.116 94 M CB -0.064 32.603 32.600 0.113 0.000 1.348 94 M HN -0.065 nan 8.290 nan 0.000 0.407 95 Y N 0.805 121.237 120.300 0.219 0.000 2.200 95 Y HA -0.114 4.436 4.550 0.000 0.000 0.290 95 Y C 2.384 178.479 175.900 0.325 0.000 1.137 95 Y CA 1.313 59.630 58.100 0.361 0.000 1.163 95 Y CB -1.287 37.390 38.460 0.362 0.000 0.988 95 Y HN 0.484 nan 8.280 nan 0.000 0.518 96 I N -2.744 118.041 120.570 0.358 0.000 3.226 96 I HA 0.038 4.207 4.170 -0.001 0.000 0.277 96 I C 1.607 177.812 176.117 0.147 0.000 1.243 96 I CA 0.902 62.337 61.300 0.226 0.000 1.459 96 I CB -0.119 37.998 38.000 0.195 0.000 1.093 96 I HN -0.088 nan 8.210 nan 0.000 0.453 97 E N 2.164 122.465 120.200 0.169 0.000 2.112 97 E HA -0.026 4.324 4.350 -0.001 0.000 0.190 97 E C 2.283 178.977 176.600 0.157 0.000 0.979 97 E CA 1.294 57.770 56.400 0.126 0.000 0.814 97 E CB -0.277 29.491 29.700 0.112 0.000 0.762 97 E HN 0.652 nan 8.360 nan 0.000 0.460 98 G N 1.449 110.403 108.800 0.257 0.000 2.418 98 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.217 98 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.217 98 G C 1.749 176.768 174.900 0.198 0.000 1.158 98 G CA 0.541 45.842 45.100 0.335 0.000 0.771 98 G HN 0.193 nan 8.290 nan 0.000 0.545 99 I N 1.333 122.042 120.570 0.233 0.000 2.286 99 I HA -0.163 4.007 4.170 -0.001 0.000 0.248 99 I C 3.232 179.324 176.117 -0.042 0.000 1.115 99 I CA 0.914 62.242 61.300 0.047 0.000 1.392 99 I CB -0.111 37.892 38.000 0.005 0.000 1.065 99 I HN 0.248 nan 8.210 nan 0.000 0.418 100 A N 0.282 123.093 122.820 -0.014 0.000 1.930 100 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 100 A C 1.927 179.483 177.584 -0.046 0.000 1.175 100 A CA 1.892 53.904 52.037 -0.040 0.000 0.627 100 A CB -0.516 18.466 19.000 -0.030 0.000 0.815 100 A HN 0.299 nan 8.150 nan 0.000 0.443 101 D N -0.486 119.892 120.400 -0.037 0.000 2.097 101 D HA -0.131 4.508 4.640 -0.001 0.000 0.195 101 D C 1.814 178.030 176.300 -0.141 0.000 0.989 101 D CA 1.249 55.225 54.000 -0.041 0.000 0.827 101 D CB -0.319 40.519 40.800 0.064 0.000 0.966 101 D HN 0.315 nan 8.370 nan 0.000 0.456 102 L N 0.539 121.546 121.223 -0.360 0.000 2.072 102 L HA 0.099 4.439 4.340 -0.001 0.000 0.205 102 L C 2.161 178.933 176.870 -0.164 0.000 1.079 102 L CA 1.855 56.458 54.840 -0.396 0.000 0.752 102 L CB -1.017 40.614 42.059 -0.713 0.000 0.906 102 L HN 0.073 nan 8.230 nan 0.000 0.436 103 G N -0.934 107.801 108.800 -0.109 0.000 2.491 103 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.218 103 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.218 103 G C 1.474 176.368 174.900 -0.010 0.000 1.180 103 G CA 1.029 46.119 45.100 -0.017 0.000 0.774 103 G HN 0.440 nan 8.290 nan 0.000 0.562 104 E N 0.127 120.308 120.200 -0.032 0.000 2.070 104 E HA -0.158 4.191 4.350 -0.001 0.000 0.197 104 E C 2.579 179.164 176.600 -0.024 0.000 1.004 104 E CA 1.410 57.793 56.400 -0.028 0.000 0.805 104 E CB -0.380 29.302 29.700 -0.030 0.000 0.744 104 E HN 0.475 nan 8.360 nan 0.000 0.451 105 M N -0.600 118.982 119.600 -0.030 0.000 2.106 105 M HA -0.197 4.283 4.480 -0.001 0.000 0.259 105 M C 2.065 178.359 176.300 -0.011 0.000 1.068 105 M CA 1.507 56.795 55.300 -0.019 0.000 1.100 105 M CB -0.217 32.370 32.600 -0.023 0.000 1.351 105 M HN 0.188 nan 8.290 nan 0.000 0.404 106 I N -0.906 119.660 120.570 -0.005 0.000 2.500 106 I HA -0.238 3.932 4.170 -0.001 0.000 0.252 106 I C 2.137 178.255 176.117 0.001 0.000 1.142 106 I CA 0.514 61.820 61.300 0.010 0.000 1.451 106 I CB -0.171 37.856 38.000 0.045 0.000 1.093 106 I HN 0.252 nan 8.210 nan 0.000 0.430 107 L N 0.488 121.709 121.223 -0.003 0.000 2.056 107 L HA -0.102 4.238 4.340 -0.001 0.000 0.207 107 L C 1.962 178.832 176.870 -0.001 0.000 1.078 107 L CA 1.910 56.746 54.840 -0.007 0.000 0.749 107 L CB -0.238 41.818 42.059 -0.005 0.000 0.901 107 L HN 0.133 nan 8.230 nan 0.000 0.433 108 L N -1.062 120.154 121.223 -0.012 0.000 2.591 108 L HA -0.005 4.335 4.340 -0.001 0.000 0.228 108 L C 2.024 178.892 176.870 -0.003 0.000 1.133 108 L CA -0.368 54.460 54.840 -0.019 0.000 0.880 108 L CB -0.277 41.757 42.059 -0.042 0.000 1.033 108 L HN 0.278 nan 8.230 nan 0.000 0.450 109 L N 1.659 122.885 121.223 0.004 0.000 1.990 109 L HA -0.133 4.207 4.340 -0.001 0.000 0.213 109 L C -0.276 176.608 176.870 0.023 0.000 1.072 109 L CA 2.334 57.181 54.840 0.012 0.000 0.755 109 L CB -1.429 40.638 42.059 0.012 0.000 0.889 109 L HN 0.114 nan 8.230 nan 0.000 0.432 110 P HA -0.113 nan 4.420 nan 0.000 0.219 110 P C 1.338 178.677 177.300 0.065 0.000 1.146 110 P CA 1.591 64.722 63.100 0.051 0.000 0.808 110 P CB -0.142 31.599 31.700 0.069 0.000 0.779 111 V N -4.726 115.226 119.914 0.062 0.000 3.499 111 V HA 0.177 4.296 4.120 -0.001 0.000 0.308 111 V C 0.726 176.846 176.094 0.044 0.000 1.319 111 V CA -0.824 61.522 62.300 0.076 0.000 1.194 111 V CB -1.690 30.169 31.823 0.060 0.000 1.072 111 V HN 0.006 nan 8.190 nan 0.000 0.426 112 C N 2.372 121.691 119.300 0.032 0.000 2.652 112 C HA 0.471 4.930 4.460 -0.001 0.000 0.412 112 C C -1.854 173.153 174.990 0.028 0.000 1.294 112 C CA -0.842 58.190 59.018 0.023 0.000 2.127 112 C CB 0.465 28.216 27.740 0.018 0.000 2.691 112 C HN 0.504 nan 8.230 nan 0.000 0.615 113 P HA 0.215 nan 4.420 nan 0.000 0.271 113 P C -1.974 175.338 177.300 0.020 0.000 1.220 113 P CA -0.779 62.335 63.100 0.023 0.000 0.768 113 P CB 0.280 31.991 31.700 0.018 0.000 0.848 114 P HA -0.262 nan 4.420 nan 0.000 0.219 114 P C 1.230 178.539 177.300 0.015 0.000 1.153 114 P CA 1.604 64.715 63.100 0.018 0.000 0.865 114 P CB 0.044 31.755 31.700 0.018 0.000 0.788 115 E N -0.799 119.410 120.200 0.014 0.000 2.208 115 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 115 E C 1.679 178.286 176.600 0.011 0.000 0.988 115 E CA 1.009 57.416 56.400 0.012 0.000 0.828 115 E CB -0.318 29.389 29.700 0.011 0.000 0.763 115 E HN 0.476 nan 8.360 nan 0.000 0.478 116 E N 0.118 120.325 120.200 0.012 0.000 2.447 116 E HA 0.036 4.385 4.350 -0.001 0.000 0.195 116 E C 1.685 178.292 176.600 0.012 0.000 1.028 116 E CA -0.051 56.355 56.400 0.011 0.000 0.876 116 E CB 0.254 29.960 29.700 0.010 0.000 0.885 116 E HN 0.087 nan 8.360 nan 0.000 0.500 117 K N 1.043 121.451 120.400 0.014 0.000 2.044 117 K HA -0.196 4.124 4.320 -0.001 0.000 0.210 117 K C 1.379 177.987 176.600 0.014 0.000 1.049 117 K CA 1.671 57.968 56.287 0.015 0.000 0.927 117 K CB -0.048 32.463 32.500 0.018 0.000 0.713 117 K HN 0.111 nan 8.250 nan 0.000 0.443 118 D N 0.412 120.820 120.400 0.013 0.000 2.144 118 D HA -0.134 4.506 4.640 -0.001 0.000 0.199 118 D C 1.754 178.061 176.300 0.012 0.000 0.984 118 D CA 1.260 55.268 54.000 0.013 0.000 0.834 118 D CB -0.152 40.655 40.800 0.012 0.000 0.955 118 D HN 0.246 nan 8.370 nan 0.000 0.465 119 A N 0.237 123.063 122.820 0.011 0.000 2.067 119 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 119 A C 2.065 179.655 177.584 0.011 0.000 1.156 119 A CA 1.045 53.088 52.037 0.010 0.000 0.683 119 A CB -0.133 18.872 19.000 0.009 0.000 0.808 119 A HN 0.070 nan 8.150 nan 0.000 0.455 120 K N -1.122 119.284 120.400 0.011 0.000 2.354 120 K HA 0.313 4.632 4.320 -0.001 0.000 0.194 120 K C 1.590 178.196 176.600 0.012 0.000 1.038 120 K CA 0.105 56.399 56.287 0.011 0.000 1.052 120 K CB 0.017 32.523 32.500 0.010 0.000 0.861 120 K HN 0.433 nan 8.250 nan 0.000 0.535 121 L N -0.159 121.071 121.223 0.012 0.000 2.127 121 L HA 0.120 4.459 4.340 -0.001 0.000 0.203 121 L C 2.047 178.924 176.870 0.012 0.000 1.080 121 L CA 1.246 56.093 54.840 0.013 0.000 0.768 121 L CB -0.195 41.873 42.059 0.015 0.000 0.924 121 L HN 0.070 nan 8.230 nan 0.000 0.444 122 A N -0.267 122.560 122.820 0.012 0.000 2.019 122 A HA -0.189 4.131 4.320 -0.001 0.000 0.219 122 A C 2.149 179.740 177.584 0.011 0.000 1.164 122 A CA 2.004 54.048 52.037 0.012 0.000 0.644 122 A CB -0.719 18.288 19.000 0.012 0.000 0.805 122 A HN 0.539 nan 8.150 nan 0.000 0.449 123 L N -0.693 120.537 121.223 0.012 0.000 2.145 123 L HA 0.140 4.480 4.340 -0.001 0.000 0.201 123 L C 2.144 179.026 176.870 0.019 0.000 1.075 123 L CA 1.141 55.989 54.840 0.015 0.000 0.773 123 L CB -0.284 41.784 42.059 0.016 0.000 0.936 123 L HN 0.356 nan 8.230 nan 0.000 0.451 124 I N 0.026 120.605 120.570 0.015 0.000 2.145 124 I HA -0.379 3.791 4.170 -0.001 0.000 0.244 124 I C 2.410 178.523 176.117 -0.006 0.000 1.075 124 I CA 1.694 63.000 61.300 0.010 0.000 1.332 124 I CB -0.525 37.474 38.000 -0.002 0.000 1.033 124 I HN 0.288 nan 8.210 nan 0.000 0.410 125 K N 0.255 120.650 120.400 -0.008 0.000 2.057 125 K HA -0.235 4.084 4.320 -0.001 0.000 0.207 125 K C 2.107 178.700 176.600 -0.011 0.000 1.049 125 K CA 1.536 57.814 56.287 -0.016 0.000 0.931 125 K CB -0.151 32.351 32.500 0.003 0.000 0.714 125 K HN 0.144 nan 8.250 nan 0.000 0.440 126 E N 1.481 121.684 120.200 0.004 0.000 2.058 126 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 126 E C 1.588 178.188 176.600 0.001 0.000 0.997 126 E CA 1.710 58.114 56.400 0.007 0.000 0.801 126 E CB 0.133 29.837 29.700 0.008 0.000 0.746 126 E HN 0.155 nan 8.360 nan 0.000 0.450 127 K N -0.160 120.249 120.400 0.015 0.000 2.057 127 K HA -0.053 4.267 4.320 -0.001 0.000 0.206 127 K C 2.273 178.902 176.600 0.048 0.000 1.050 127 K CA 1.325 57.630 56.287 0.029 0.000 0.935 127 K CB -0.225 32.362 32.500 0.145 0.000 0.715 127 K HN 0.163 nan 8.250 nan 0.000 0.439 128 I N 1.639 122.208 120.570 -0.003 0.000 2.087 128 I HA -0.370 3.800 4.170 -0.001 0.000 0.240 128 I C 2.247 178.210 176.117 -0.257 0.000 1.054 128 I CA 1.566 62.706 61.300 -0.266 0.000 1.311 128 I CB -0.227 37.469 38.000 -0.505 0.000 1.024 128 I HN 0.151 nan 8.210 nan 0.000 0.402 129 K N 0.044 120.396 120.400 -0.080 0.000 2.283 129 K HA -0.108 4.211 4.320 -0.001 0.000 0.202 129 K C 1.125 177.827 176.600 0.170 0.000 1.048 129 K CA 1.093 57.450 56.287 0.118 0.000 0.948 129 K CB -0.049 32.531 32.500 0.134 0.000 0.742 129 K HN 0.323 nan 8.250 nan 0.000 0.458 130 N N -0.883 117.846 118.700 0.049 0.000 2.193 130 N HA 0.035 4.775 4.740 -0.001 0.000 0.210 130 N C 1.077 176.559 175.510 -0.046 0.000 1.215 130 N CA 0.219 53.287 53.050 0.030 0.000 0.901 130 N CB 0.888 39.378 38.487 0.006 0.000 1.060 130 N HN 0.109 nan 8.380 nan 0.000 0.508 131 R N -1.438 118.988 120.500 -0.124 0.000 3.372 131 R HA 0.169 4.509 4.340 -0.001 0.000 0.150 131 R C 0.809 176.902 176.300 -0.345 0.000 0.739 131 R CA 0.166 56.088 56.100 -0.297 0.000 1.041 131 R CB -0.222 29.792 30.300 -0.477 0.000 1.530 131 R HN -0.063 nan 8.270 nan 0.000 0.534 132 Y N -0.011 120.230 120.300 -0.099 0.000 2.231 132 Y HA 0.086 4.635 4.550 -0.001 0.000 0.294 132 Y C 1.957 177.901 175.900 0.072 0.000 1.120 132 Y CA 1.047 59.108 58.100 -0.064 0.000 1.141 132 Y CB -0.175 38.290 38.460 0.008 0.000 1.022 132 Y HN 0.026 nan 8.280 nan 0.000 0.523 133 F N 0.134 120.011 119.950 -0.121 0.000 2.113 133 F HA -0.042 4.484 4.527 -0.001 0.000 0.297 133 F C -0.455 175.041 175.800 -0.507 0.000 1.103 133 F CA 0.369 58.048 58.000 -0.535 0.000 1.248 133 F CB -2.343 35.885 39.000 -1.287 0.000 0.999 133 F HN 0.030 nan 8.300 nan 0.000 0.475 134 P HA -0.168 nan 4.420 nan 0.000 0.216 134 P C 1.560 178.842 177.300 -0.030 0.000 1.150 134 P CA 2.337 65.517 63.100 0.132 0.000 0.843 134 P CB -0.176 31.615 31.700 0.151 0.000 0.787 135 A N -1.573 121.139 122.820 -0.181 0.000 1.898 135 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 135 A C 1.867 179.207 177.584 -0.406 0.000 1.181 135 A CA 1.370 53.201 52.037 -0.343 0.000 0.620 135 A CB -1.658 17.024 19.000 -0.530 0.000 0.819 135 A HN 0.067 nan 8.150 nan 0.000 0.442 136 F N -0.174 119.721 119.950 -0.091 0.000 2.163 136 F HA -0.009 4.517 4.527 -0.001 0.000 0.297 136 F C 2.287 178.000 175.800 -0.144 0.000 1.094 136 F CA 1.344 59.249 58.000 -0.159 0.000 1.290 136 F CB -0.719 38.201 39.000 -0.133 0.000 1.017 136 F HN 0.281 nan 8.300 nan 0.000 0.483 137 E N 1.070 121.306 120.200 0.060 0.000 2.058 137 E HA -0.247 4.103 4.350 -0.001 0.000 0.194 137 E C 2.211 178.819 176.600 0.012 0.000 0.997 137 E CA 1.715 58.158 56.400 0.071 0.000 0.801 137 E CB -0.230 29.618 29.700 0.247 0.000 0.746 137 E HN 0.289 nan 8.360 nan 0.000 0.450 138 K N -0.231 120.161 120.400 -0.012 0.000 2.020 138 K HA -0.182 4.137 4.320 -0.001 0.000 0.212 138 K C 2.006 178.539 176.600 -0.112 0.000 1.050 138 K CA 1.879 58.134 56.287 -0.053 0.000 0.929 138 K CB -0.307 32.159 32.500 -0.057 0.000 0.714 138 K HN 0.086 nan 8.250 nan 0.000 0.443 139 V N 1.885 121.710 119.914 -0.149 0.000 2.231 139 V HA -0.325 3.795 4.120 -0.001 0.000 0.250 139 V C 2.445 178.304 176.094 -0.391 0.000 1.058 139 V CA 2.192 64.363 62.300 -0.216 0.000 1.022 139 V CB -0.526 31.153 31.823 -0.239 0.000 0.640 139 V HN 0.363 nan 8.190 nan 0.000 0.445 140 L N -0.285 120.799 121.223 -0.233 0.000 2.079 140 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 140 L C 2.523 179.268 176.870 -0.208 0.000 1.081 140 L CA 1.936 56.657 54.840 -0.198 0.000 0.752 140 L CB -0.496 41.541 42.059 -0.036 0.000 0.896 140 L HN 0.337 nan 8.230 nan 0.000 0.433 141 K N -0.626 119.683 120.400 -0.152 0.000 2.296 141 K HA -0.067 4.253 4.320 -0.001 0.000 0.200 141 K C 2.153 178.684 176.600 -0.115 0.000 1.048 141 K CA 0.997 57.228 56.287 -0.092 0.000 0.966 141 K CB -0.038 32.433 32.500 -0.048 0.000 0.754 141 K HN -0.033 nan 8.250 nan 0.000 0.466 142 S N -0.076 115.497 115.700 -0.211 0.000 2.399 142 S HA -0.152 4.317 4.470 -0.001 0.000 0.231 142 S C 1.139 175.706 174.600 -0.055 0.000 1.022 142 S CA 1.609 59.718 58.200 -0.152 0.000 0.983 142 S CB -0.298 62.791 63.200 -0.185 0.000 0.803 142 S HN 0.804 nan 8.310 nan 0.000 0.480 143 H N -2.958 116.136 119.070 0.040 0.000 3.360 143 H HA 0.483 5.038 4.556 -0.002 0.000 0.262 143 H C 1.178 176.523 175.328 0.028 0.000 1.149 143 H CA 0.199 56.272 56.048 0.041 0.000 1.181 143 H CB -0.708 29.089 29.762 0.059 0.000 1.564 143 H HN 0.215 nan 8.280 nan 0.000 0.565 144 G N 0.815 109.731 108.800 0.194 0.000 2.269 144 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.277 144 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.277 144 G C -0.007 174.994 174.900 0.168 0.000 1.008 144 G CA 0.806 45.988 45.100 0.137 0.000 0.774 144 G HN 0.615 nan 8.290 nan 0.000 0.511 145 Q N -0.990 119.015 119.800 0.341 0.000 2.193 145 Q HA 0.375 4.714 4.340 -0.001 0.000 0.246 145 Q C 0.676 176.688 176.000 0.019 0.000 0.959 145 Q CA -0.761 55.098 55.803 0.093 0.000 0.904 145 Q CB 0.755 29.425 28.738 -0.112 0.000 1.238 145 Q HN 0.124 nan 8.270 nan 0.000 0.469 146 D N -0.192 120.127 120.400 -0.134 0.000 2.264 146 D HA -0.061 4.579 4.640 -0.001 0.000 0.208 146 D C -0.363 175.571 176.300 -0.611 0.000 0.966 146 D CA 1.390 55.147 54.000 -0.405 0.000 0.864 146 D CB 0.197 40.626 40.800 -0.617 0.000 0.933 146 D HN 0.302 nan 8.370 nan 0.000 0.499 147 Y N -0.876 119.430 120.300 0.010 0.000 2.549 147 Y HA 0.329 4.878 4.550 -0.001 0.000 0.339 147 Y C 1.314 177.263 175.900 0.082 0.000 1.053 147 Y CA -0.909 57.206 58.100 0.026 0.000 1.105 147 Y CB 1.230 39.687 38.460 -0.005 0.000 1.258 147 Y HN -0.369 nan 8.280 nan 0.000 0.478 148 L N 0.524 121.936 121.223 0.315 0.000 2.017 148 L HA -0.039 4.301 4.340 -0.001 0.000 0.208 148 L C -0.152 176.981 176.870 0.438 0.000 1.073 148 L CA 1.116 56.188 54.840 0.387 0.000 0.745 148 L CB -0.112 42.150 42.059 0.339 0.000 0.894 148 L HN 0.341 nan 8.230 nan 0.000 0.432 149 V N -1.105 118.972 119.914 0.271 0.000 2.709 149 V HA 0.497 4.616 4.120 -0.001 0.000 0.308 149 V C 0.674 176.802 176.094 0.056 0.000 1.062 149 V CA -0.288 62.114 62.300 0.170 0.000 0.901 149 V CB 1.363 33.268 31.823 0.137 0.000 1.003 149 V HN 0.388 nan 8.190 nan 0.000 0.425 150 G N 4.263 113.071 108.800 0.014 0.000 2.233 150 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.270 150 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.270 150 G C 0.673 175.558 174.900 -0.025 0.000 1.011 150 G CA 0.967 46.058 45.100 -0.015 0.000 0.762 150 G HN 1.381 nan 8.290 nan 0.000 0.511 151 N N -1.379 117.309 118.700 -0.021 0.000 2.696 151 N HA -0.206 4.533 4.740 -0.001 0.000 0.249 151 N C 0.136 175.695 175.510 0.081 0.000 1.090 151 N CA 2.345 55.439 53.050 0.073 0.000 0.716 151 N CB -0.742 37.755 38.487 0.016 0.000 1.020 151 N HN 1.208 nan 8.380 nan 0.000 0.548 152 K N -0.160 120.179 120.400 -0.102 0.000 2.498 152 K HA 0.417 4.737 4.320 -0.001 0.000 0.254 152 K C -0.709 175.469 176.600 -0.704 0.000 0.933 152 K CA -0.930 55.123 56.287 -0.390 0.000 0.806 152 K CB 0.945 33.333 32.500 -0.186 0.000 1.301 152 K HN 0.025 nan 8.250 nan 0.000 0.432 153 L N 3.116 123.664 121.223 -1.125 0.000 2.559 153 L HA 0.168 4.508 4.340 -0.001 0.000 0.282 153 L C -0.606 176.082 176.870 -0.305 0.000 1.232 153 L CA 1.353 55.717 54.840 -0.794 0.000 0.885 153 L CB 0.549 42.289 42.059 -0.532 0.000 1.131 153 L HN 0.784 nan 8.230 nan 0.000 0.498 154 S N 4.040 119.645 115.700 -0.157 0.000 2.638 154 S HA 0.512 4.981 4.470 -0.001 0.000 0.274 154 S C 0.747 175.272 174.600 -0.125 0.000 1.157 154 S CA -0.359 57.785 58.200 -0.094 0.000 0.826 154 S CB 1.260 64.444 63.200 -0.027 0.000 1.139 154 S HN 0.846 nan 8.310 nan 0.000 0.474 155 R N 0.712 121.109 120.500 -0.173 0.000 2.139 155 R HA -0.068 4.271 4.340 -0.001 0.000 0.243 155 R C 1.925 177.986 176.300 -0.399 0.000 1.145 155 R CA 1.783 57.664 56.100 -0.365 0.000 0.976 155 R CB -1.158 28.944 30.300 -0.330 0.000 0.866 155 R HN 0.673 nan 8.270 nan 0.000 0.449 156 A N 1.822 124.580 122.820 -0.103 0.000 1.933 156 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 156 A C 1.634 179.197 177.584 -0.035 0.000 1.175 156 A CA 1.677 53.730 52.037 0.028 0.000 0.628 156 A CB -0.388 18.729 19.000 0.196 0.000 0.814 156 A HN 0.423 nan 8.150 nan 0.000 0.444 157 D N -0.051 120.334 120.400 -0.024 0.000 2.117 157 D HA -0.132 4.507 4.640 -0.001 0.000 0.197 157 D C 1.809 178.064 176.300 -0.075 0.000 0.987 157 D CA 1.411 55.408 54.000 -0.006 0.000 0.829 157 D CB -0.292 40.571 40.800 0.104 0.000 0.961 157 D HN 0.449 nan 8.370 nan 0.000 0.460 158 I N 1.197 121.666 120.570 -0.167 0.000 2.202 158 I HA -0.232 3.937 4.170 -0.001 0.000 0.242 158 I C 2.351 178.373 176.117 -0.157 0.000 1.091 158 I CA 1.139 62.322 61.300 -0.196 0.000 1.368 158 I CB -0.369 37.462 38.000 -0.281 0.000 1.058 158 I HN 0.050 nan 8.210 nan 0.000 0.410 159 H N -0.351 118.672 119.070 -0.077 0.000 2.353 159 H HA -0.106 4.449 4.556 -0.001 0.000 0.300 159 H C 2.129 177.376 175.328 -0.136 0.000 1.090 159 H CA 1.268 57.259 56.048 -0.094 0.000 1.327 159 H CB -0.646 29.068 29.762 -0.081 0.000 1.383 159 H HN 0.170 nan 8.280 nan 0.000 0.508 160 L N 0.873 122.052 121.223 -0.073 0.000 2.042 160 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 160 L C 2.380 179.155 176.870 -0.158 0.000 1.076 160 L CA 1.164 55.873 54.840 -0.219 0.000 0.749 160 L CB -0.813 41.030 42.059 -0.359 0.000 0.893 160 L HN 0.005 nan 8.230 nan 0.000 0.432 161 V N -0.436 119.420 119.914 -0.097 0.000 2.358 161 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 161 V C 2.556 178.667 176.094 0.029 0.000 1.047 161 V CA 1.745 64.019 62.300 -0.043 0.000 1.035 161 V CB -0.701 31.133 31.823 0.017 0.000 0.658 161 V HN 0.544 nan 8.190 nan 0.000 0.452 162 E N 0.129 120.327 120.200 -0.003 0.000 2.065 162 E HA -0.301 4.048 4.350 -0.001 0.000 0.201 162 E C 2.212 178.542 176.600 -0.449 0.000 1.016 162 E CA 1.930 58.257 56.400 -0.121 0.000 0.818 162 E CB -0.201 29.458 29.700 -0.068 0.000 0.749 162 E HN 0.399 nan 8.360 nan 0.000 0.453 163 L N 1.280 122.313 121.223 -0.317 0.000 2.131 163 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 163 L C 2.228 179.012 176.870 -0.144 0.000 1.092 163 L CA 1.355 56.034 54.840 -0.269 0.000 0.759 163 L CB -0.666 41.330 42.059 -0.104 0.000 0.903 163 L HN 0.244 nan 8.230 nan 0.000 0.435 164 L N -1.962 119.192 121.223 -0.116 0.000 2.042 164 L HA -0.284 4.055 4.340 -0.001 0.000 0.210 164 L C 2.495 179.300 176.870 -0.107 0.000 1.076 164 L CA 1.461 56.244 54.840 -0.095 0.000 0.749 164 L CB -0.622 41.313 42.059 -0.207 0.000 0.893 164 L HN 0.259 nan 8.230 nan 0.000 0.432 165 Y N -0.840 119.379 120.300 -0.134 0.000 2.097 165 Y HA -0.311 4.239 4.550 -0.001 0.000 0.282 165 Y C 2.534 178.480 175.900 0.078 0.000 1.152 165 Y CA 1.945 60.008 58.100 -0.062 0.000 1.136 165 Y CB -0.656 37.751 38.460 -0.088 0.000 0.975 165 Y HN 0.117 nan 8.280 nan 0.000 0.498 166 Y N -1.698 118.717 120.300 0.191 0.000 2.293 166 Y HA -0.125 4.425 4.550 -0.001 0.000 0.291 166 Y C 2.487 178.442 175.900 0.090 0.000 1.137 166 Y CA 0.110 58.282 58.100 0.120 0.000 1.202 166 Y CB -1.494 37.018 38.460 0.086 0.000 0.990 166 Y HN -0.090 nan 8.280 nan 0.000 0.537 167 V N 0.392 120.433 119.914 0.210 0.000 2.490 167 V HA -0.272 3.848 4.120 -0.001 0.000 0.250 167 V C 2.346 178.529 176.094 0.148 0.000 1.061 167 V CA 2.160 64.555 62.300 0.158 0.000 1.064 167 V CB -0.454 31.498 31.823 0.214 0.000 0.670 167 V HN 0.424 nan 8.190 nan 0.000 0.461 168 E N 0.154 120.439 120.200 0.142 0.000 2.112 168 E HA -0.188 4.161 4.350 -0.001 0.000 0.190 168 E C 2.144 178.817 176.600 0.121 0.000 0.979 168 E CA 0.970 57.436 56.400 0.110 0.000 0.814 168 E CB 0.012 29.748 29.700 0.060 0.000 0.762 168 E HN 0.727 nan 8.360 nan 0.000 0.460 169 E N 0.399 120.693 120.200 0.157 0.000 2.150 169 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 169 E C 2.089 178.746 176.600 0.095 0.000 0.985 169 E CA 0.586 57.064 56.400 0.130 0.000 0.814 169 E CB 0.007 29.798 29.700 0.151 0.000 0.752 169 E HN 0.193 nan 8.360 nan 0.000 0.466 170 L N 0.783 122.066 121.223 0.099 0.000 2.044 170 L HA -0.012 4.328 4.340 -0.001 0.000 0.205 170 L C 0.190 177.098 176.870 0.064 0.000 1.075 170 L CA 1.433 56.317 54.840 0.072 0.000 0.747 170 L CB 0.437 42.538 42.059 0.070 0.000 0.903 170 L HN -0.047 nan 8.230 nan 0.000 0.435 171 D N -2.733 117.712 120.400 0.075 0.000 2.871 171 D HA 0.122 4.761 4.640 -0.001 0.000 0.209 171 D C 0.534 176.885 176.300 0.085 0.000 1.292 171 D CA 0.609 54.651 54.000 0.071 0.000 0.869 171 D CB 1.466 42.304 40.800 0.063 0.000 1.663 171 D HN 0.073 nan 8.370 nan 0.000 0.557 172 S N 1.428 117.173 115.700 0.074 0.000 2.414 172 S HA -0.124 4.346 4.470 -0.001 0.000 0.227 172 S C 1.799 176.452 174.600 0.088 0.000 1.022 172 S CA 1.252 59.496 58.200 0.074 0.000 0.958 172 S CB -0.283 62.950 63.200 0.054 0.000 0.797 172 S HN 0.423 nan 8.310 nan 0.000 0.493 173 S N 1.555 117.306 115.700 0.085 0.000 2.537 173 S HA 0.099 4.569 4.470 -0.001 0.000 0.240 173 S C 1.625 176.310 174.600 0.142 0.000 0.981 173 S CA 0.518 58.773 58.200 0.091 0.000 0.948 173 S CB -0.779 62.462 63.200 0.069 0.000 0.759 173 S HN 0.540 nan 8.310 nan 0.000 0.531 174 L N 0.357 121.692 121.223 0.185 0.000 2.049 174 L HA 0.244 4.584 4.340 -0.001 0.000 0.203 174 L C 2.474 179.653 176.870 0.515 0.000 1.074 174 L CA 1.170 56.180 54.840 0.283 0.000 0.749 174 L CB -0.364 41.814 42.059 0.198 0.000 0.907 174 L HN 0.314 nan 8.230 nan 0.000 0.439 175 I N -0.074 120.777 120.570 0.468 0.000 3.241 175 I HA -0.199 3.971 4.170 -0.001 0.000 0.280 175 I C 2.145 178.434 176.117 0.286 0.000 1.320 175 I CA 0.677 62.186 61.300 0.349 0.000 1.413 175 I CB 0.079 38.108 38.000 0.049 0.000 1.060 175 I HN 0.293 nan 8.210 nan 0.000 0.500 176 S N -1.011 114.818 115.700 0.214 0.000 2.561 176 S HA -0.046 4.424 4.470 -0.001 0.000 0.225 176 S C 1.573 176.178 174.600 0.007 0.000 0.977 176 S CA 0.512 58.764 58.200 0.087 0.000 0.926 176 S CB -0.363 62.871 63.200 0.057 0.000 0.769 176 S HN 0.550 nan 8.310 nan 0.000 0.533 177 S N 0.142 115.806 115.700 -0.060 0.000 2.574 177 S HA 0.430 4.900 4.470 -0.001 0.000 0.242 177 S C -0.450 173.738 174.600 -0.686 0.000 0.982 177 S CA -0.915 57.069 58.200 -0.359 0.000 0.977 177 S CB -0.669 62.271 63.200 -0.434 0.000 0.814 177 S HN 0.337 nan 8.310 nan 0.000 0.464 178 F N 2.162 122.101 119.950 -0.019 0.000 2.449 178 F HA 0.461 4.987 4.527 -0.001 0.000 0.344 178 F C -1.822 173.925 175.800 -0.089 0.000 1.180 178 F CA -2.284 55.678 58.000 -0.063 0.000 1.209 178 F CB 1.506 40.432 39.000 -0.124 0.000 1.440 178 F HN 0.036 nan 8.300 nan 0.000 0.526 179 P HA -0.192 nan 4.420 nan 0.000 0.215 179 P C 1.763 179.057 177.300 -0.009 0.000 1.153 179 P CA 1.559 64.653 63.100 -0.009 0.000 0.853 179 P CB 0.481 32.165 31.700 -0.027 0.000 0.788 180 L N -1.390 119.835 121.223 0.004 0.000 2.046 180 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 180 L C 2.860 179.704 176.870 -0.043 0.000 1.077 180 L CA 1.224 56.056 54.840 -0.014 0.000 0.747 180 L CB -1.109 40.948 42.059 -0.002 0.000 0.896 180 L HN -0.089 nan 8.230 nan 0.000 0.432 181 L N -0.135 121.055 121.223 -0.054 0.000 2.017 181 L HA -0.242 4.097 4.340 -0.001 0.000 0.208 181 L C 2.706 179.488 176.870 -0.148 0.000 1.073 181 L CA 1.466 56.213 54.840 -0.155 0.000 0.745 181 L CB -0.514 41.349 42.059 -0.327 0.000 0.894 181 L HN 0.205 nan 8.230 nan 0.000 0.432 182 K N -0.004 120.333 120.400 -0.104 0.000 2.032 182 K HA -0.286 4.033 4.320 -0.001 0.000 0.218 182 K C 2.167 178.715 176.600 -0.088 0.000 1.054 182 K CA 1.977 58.210 56.287 -0.091 0.000 0.941 182 K CB -0.441 32.028 32.500 -0.051 0.000 0.720 182 K HN 0.356 nan 8.250 nan 0.000 0.449 183 A N 1.165 123.943 122.820 -0.069 0.000 1.877 183 A HA -0.171 4.148 4.320 -0.001 0.000 0.216 183 A C 2.137 179.674 177.584 -0.079 0.000 1.186 183 A CA 1.369 53.367 52.037 -0.064 0.000 0.620 183 A CB -0.691 18.277 19.000 -0.053 0.000 0.822 183 A HN 0.273 nan 8.150 nan 0.000 0.443 184 L N 0.137 121.307 121.223 -0.089 0.000 1.997 184 L HA -0.245 4.095 4.340 -0.001 0.000 0.216 184 L C 2.352 179.168 176.870 -0.089 0.000 1.074 184 L CA 2.795 57.577 54.840 -0.097 0.000 0.763 184 L CB -0.614 41.388 42.059 -0.095 0.000 0.890 184 L HN 0.479 nan 8.230 nan 0.000 0.434 185 K N -1.425 118.908 120.400 -0.113 0.000 2.034 185 K HA -0.237 4.082 4.320 -0.001 0.000 0.214 185 K C 1.892 178.447 176.600 -0.075 0.000 1.051 185 K CA 2.437 58.647 56.287 -0.127 0.000 0.931 185 K CB -0.382 31.991 32.500 -0.212 0.000 0.715 185 K HN 0.504 nan 8.250 nan 0.000 0.446 186 T N 0.700 115.212 114.554 -0.070 0.000 2.684 186 T HA -0.147 4.203 4.350 -0.001 0.000 0.267 186 T C 1.909 176.600 174.700 -0.015 0.000 1.036 186 T CA 1.364 63.443 62.100 -0.034 0.000 1.148 186 T CB -0.220 68.625 68.868 -0.037 0.000 0.863 186 T HN 0.315 nan 8.240 nan 0.000 0.436 187 R N 0.226 120.704 120.500 -0.037 0.000 2.080 187 R HA -0.061 4.279 4.340 -0.001 0.000 0.236 187 R C 2.440 178.740 176.300 0.000 0.000 1.137 187 R CA 1.345 57.422 56.100 -0.037 0.000 0.943 187 R CB -0.418 29.824 30.300 -0.096 0.000 0.846 187 R HN 0.324 nan 8.270 nan 0.000 0.431 188 I N 0.551 121.128 120.570 0.012 0.000 2.353 188 I HA -0.152 4.018 4.170 -0.001 0.000 0.248 188 I C 2.028 178.191 176.117 0.078 0.000 1.119 188 I CA 1.259 62.593 61.300 0.057 0.000 1.417 188 I CB -1.046 36.985 38.000 0.052 0.000 1.078 188 I HN 0.070 nan 8.210 nan 0.000 0.421 189 S N 1.128 116.882 115.700 0.091 0.000 2.469 189 S HA -0.115 4.355 4.470 -0.001 0.000 0.238 189 S C 1.649 176.305 174.600 0.094 0.000 0.998 189 S CA 0.890 59.172 58.200 0.137 0.000 0.957 189 S CB -0.225 63.086 63.200 0.185 0.000 0.764 189 S HN 0.475 nan 8.310 nan 0.000 0.514 190 N N 0.611 119.349 118.700 0.064 0.000 2.356 190 N HA 0.216 4.955 4.740 -0.001 0.000 0.178 190 N C 0.028 175.566 175.510 0.046 0.000 1.075 190 N CA -0.001 53.078 53.050 0.049 0.000 0.889 190 N CB 0.065 38.571 38.487 0.032 0.000 0.999 190 N HN 0.359 nan 8.380 nan 0.000 0.464 191 L N 2.338 123.593 121.223 0.054 0.000 2.559 191 L HA -0.015 4.324 4.340 -0.001 0.000 0.282 191 L C -1.084 175.811 176.870 0.041 0.000 1.232 191 L CA -0.836 54.035 54.840 0.052 0.000 0.885 191 L CB 0.141 42.238 42.059 0.063 0.000 1.131 191 L HN -0.089 nan 8.230 nan 0.000 0.498 192 P HA -0.168 nan 4.420 nan 0.000 0.218 192 P C 1.461 178.776 177.300 0.026 0.000 1.148 192 P CA 1.458 64.573 63.100 0.024 0.000 0.822 192 P CB 0.046 31.755 31.700 0.015 0.000 0.784 193 T N -4.365 110.200 114.554 0.018 0.000 3.014 193 T HA 0.004 4.353 4.350 -0.001 0.000 0.263 193 T C 1.756 176.485 174.700 0.048 0.000 1.078 193 T CA 0.627 62.736 62.100 0.016 0.000 1.135 193 T CB -1.173 67.683 68.868 -0.020 0.000 0.895 193 T HN -0.110 nan 8.240 nan 0.000 0.480 194 V N 1.493 121.440 119.914 0.054 0.000 2.488 194 V HA 0.027 4.146 4.120 -0.001 0.000 0.246 194 V C 2.767 178.940 176.094 0.132 0.000 1.046 194 V CA 1.458 63.818 62.300 0.099 0.000 1.053 194 V CB -0.526 31.344 31.823 0.079 0.000 0.679 194 V HN 0.479 nan 8.190 nan 0.000 0.458 195 K N 0.726 121.179 120.400 0.088 0.000 2.032 195 K HA -0.257 4.063 4.320 -0.001 0.000 0.209 195 K C 2.311 178.947 176.600 0.060 0.000 1.048 195 K CA 1.811 58.139 56.287 0.068 0.000 0.927 195 K CB -0.188 32.342 32.500 0.050 0.000 0.712 195 K HN 0.294 nan 8.250 nan 0.000 0.441 196 K N -0.119 120.321 120.400 0.067 0.000 2.211 196 K HA -0.144 4.175 4.320 -0.001 0.000 0.203 196 K C 1.956 178.622 176.600 0.111 0.000 1.050 196 K CA 0.855 57.179 56.287 0.062 0.000 0.945 196 K CB -0.126 32.401 32.500 0.046 0.000 0.732 196 K HN 0.151 nan 8.250 nan 0.000 0.451 197 F N 1.494 121.432 119.950 -0.020 0.000 2.234 197 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 197 F C 1.625 177.398 175.800 -0.045 0.000 1.087 197 F CA 0.959 58.947 58.000 -0.019 0.000 1.340 197 F CB 0.001 38.995 39.000 -0.010 0.000 1.031 197 F HN -0.064 nan 8.300 nan 0.000 0.500 198 L N -0.438 120.751 121.223 -0.056 0.000 2.418 198 L HA -0.009 4.331 4.340 -0.001 0.000 0.218 198 L C 0.836 177.613 176.870 -0.155 0.000 1.125 198 L CA 0.275 55.003 54.840 -0.187 0.000 0.835 198 L CB -0.389 41.610 42.059 -0.101 0.000 0.953 198 L HN 0.046 nan 8.230 nan 0.000 0.454 199 Q N 0.901 120.645 119.800 -0.093 0.000 2.260 199 Q HA 0.257 4.596 4.340 -0.001 0.000 0.242 199 Q C -2.088 173.860 176.000 -0.087 0.000 0.932 199 Q CA -2.268 53.495 55.803 -0.067 0.000 0.891 199 Q CB 0.218 28.938 28.738 -0.030 0.000 1.222 199 Q HN -0.066 nan 8.270 nan 0.000 0.453 200 P HA -0.130 nan 4.420 nan 0.000 0.264 200 P C 0.489 177.754 177.300 -0.059 0.000 1.179 200 P CA 1.040 64.100 63.100 -0.066 0.000 0.763 200 P CB 0.230 31.904 31.700 -0.044 0.000 0.806 201 G N 0.934 109.697 108.800 -0.060 0.000 2.159 201 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.256 201 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.256 201 G C 0.289 175.163 174.900 -0.043 0.000 0.977 201 G CA 0.318 45.392 45.100 -0.043 0.000 0.652 201 G HN 0.932 nan 8.290 nan 0.000 0.531 202 S N -0.455 115.203 115.700 -0.069 0.000 2.693 202 S HA 0.717 5.187 4.470 -0.001 0.000 0.276 202 S C -0.930 173.653 174.600 -0.028 0.000 1.192 202 S CA -0.608 57.562 58.200 -0.050 0.000 0.994 202 S CB 2.040 65.185 63.200 -0.092 0.000 1.012 202 S HN -0.055 nan 8.310 nan 0.000 0.550 203 P HA 0.070 nan 4.420 nan 0.000 0.239 203 P C 0.241 177.639 177.300 0.163 0.000 1.184 203 P CA 0.227 63.444 63.100 0.195 0.000 0.760 203 P CB -0.043 31.874 31.700 0.362 0.000 0.884 204 R N 1.575 121.982 120.500 -0.154 0.000 2.538 204 R HA 0.038 4.378 4.340 -0.001 0.000 0.282 204 R C 0.084 176.287 176.300 -0.161 0.000 1.009 204 R CA 0.389 56.230 56.100 -0.431 0.000 1.063 204 R CB 0.263 29.808 30.300 -1.259 0.000 0.945 204 R HN -0.088 nan 8.270 nan 0.000 0.414 205 K N 5.439 125.808 120.400 -0.052 0.000 2.123 205 K HA 0.390 4.710 4.320 -0.001 0.000 0.259 205 K C -2.232 174.329 176.600 -0.065 0.000 0.960 205 K CA -1.995 54.269 56.287 -0.039 0.000 0.872 205 K CB 1.444 33.944 32.500 -0.000 0.000 1.079 205 K HN 0.541 nan 8.250 nan 0.000 0.440 206 P HA 0.200 nan 4.420 nan 0.000 0.272 206 P C -2.561 174.695 177.300 -0.073 0.000 1.240 206 P CA -1.317 61.743 63.100 -0.067 0.000 0.791 206 P CB -0.667 30.994 31.700 -0.065 0.000 0.978 207 P HA 0.097 nan 4.420 nan 0.000 0.267 207 P C 0.226 177.491 177.300 -0.058 0.000 1.200 207 P CA 0.197 63.248 63.100 -0.081 0.000 0.772 207 P CB 0.229 31.902 31.700 -0.046 0.000 0.855 208 M N 3.021 122.591 119.600 -0.050 0.000 2.219 208 M HA 0.051 4.530 4.480 -0.001 0.000 0.353 208 M C 0.185 176.493 176.300 0.013 0.000 1.304 208 M CA 0.305 55.602 55.300 -0.004 0.000 1.115 208 M CB 0.237 32.863 32.600 0.043 0.000 1.664 208 M HN 0.432 nan 8.290 nan 0.000 0.459 209 D N 2.660 123.072 120.400 0.021 0.000 2.595 209 D HA 0.179 4.818 4.640 -0.001 0.000 0.268 209 D C 0.376 176.699 176.300 0.039 0.000 1.181 209 D CA -0.377 53.636 54.000 0.022 0.000 1.085 209 D CB 0.208 41.013 40.800 0.008 0.000 1.186 209 D HN 0.468 nan 8.370 nan 0.000 0.621 210 E N -0.245 119.972 120.200 0.029 0.000 2.047 210 E HA -0.148 4.201 4.350 -0.001 0.000 0.191 210 E C 1.819 178.437 176.600 0.030 0.000 0.987 210 E CA 1.562 57.980 56.400 0.031 0.000 0.799 210 E CB -0.206 29.506 29.700 0.020 0.000 0.752 210 E HN 0.504 nan 8.360 nan 0.000 0.449 211 K N -0.264 120.149 120.400 0.021 0.000 2.044 211 K HA -0.167 4.153 4.320 -0.001 0.000 0.210 211 K C 2.275 178.897 176.600 0.037 0.000 1.049 211 K CA 1.814 58.111 56.287 0.017 0.000 0.927 211 K CB -0.498 32.005 32.500 0.006 0.000 0.713 211 K HN 0.120 nan 8.250 nan 0.000 0.443 212 S N 0.071 115.807 115.700 0.060 0.000 2.406 212 S HA -0.090 4.379 4.470 -0.001 0.000 0.228 212 S C 1.883 176.603 174.600 0.201 0.000 1.020 212 S CA 0.752 59.028 58.200 0.127 0.000 0.965 212 S CB -0.279 62.970 63.200 0.083 0.000 0.798 212 S HN 0.387 nan 8.310 nan 0.000 0.488 213 L N 1.924 123.230 121.223 0.137 0.000 2.083 213 L HA 0.053 4.392 4.340 -0.001 0.000 0.209 213 L C 2.339 179.230 176.870 0.035 0.000 1.083 213 L CA 1.909 56.827 54.840 0.131 0.000 0.752 213 L CB -0.915 41.212 42.059 0.113 0.000 0.899 213 L HN 0.176 nan 8.230 nan 0.000 0.433 214 E N 0.179 120.384 120.200 0.009 0.000 2.047 214 E HA -0.271 4.078 4.350 -0.001 0.000 0.191 214 E C 2.096 178.644 176.600 -0.087 0.000 0.987 214 E CA 1.470 57.838 56.400 -0.052 0.000 0.799 214 E CB -0.210 29.469 29.700 -0.035 0.000 0.752 214 E HN 0.785 nan 8.360 nan 0.000 0.449 215 E N 0.209 120.395 120.200 -0.022 0.000 2.204 215 E HA -0.138 4.211 4.350 -0.001 0.000 0.195 215 E C 1.818 178.320 176.600 -0.164 0.000 0.990 215 E CA 1.119 57.492 56.400 -0.045 0.000 0.821 215 E CB -0.038 29.697 29.700 0.058 0.000 0.750 215 E HN 0.148 nan 8.360 nan 0.000 0.477 216 A N 1.406 124.140 122.820 -0.143 0.000 1.897 216 A HA -0.086 4.233 4.320 -0.001 0.000 0.215 216 A C 2.227 179.553 177.584 -0.431 0.000 1.181 216 A CA 1.174 53.031 52.037 -0.300 0.000 0.620 216 A CB -0.362 18.617 19.000 -0.034 0.000 0.821 216 A HN 0.190 nan 8.150 nan 0.000 0.443 217 R N -0.049 120.085 120.500 -0.610 0.000 2.081 217 R HA -0.111 4.229 4.340 -0.001 0.000 0.235 217 R C 2.084 178.100 176.300 -0.474 0.000 1.131 217 R CA 1.530 57.129 56.100 -0.835 0.000 0.960 217 R CB -0.250 29.727 30.300 -0.539 0.000 0.856 217 R HN 0.424 nan 8.270 nan 0.000 0.436 218 K N 0.514 120.722 120.400 -0.320 0.000 2.025 218 K HA -0.087 4.233 4.320 -0.001 0.000 0.207 218 K C 2.179 178.621 176.600 -0.263 0.000 1.049 218 K CA 1.156 57.303 56.287 -0.232 0.000 0.933 218 K CB -0.192 32.201 32.500 -0.178 0.000 0.714 218 K HN 0.238 nan 8.250 nan 0.000 0.438 219 I N -0.090 120.248 120.570 -0.387 0.000 2.233 219 I HA -0.206 3.964 4.170 -0.001 0.000 0.243 219 I C 1.704 177.486 176.117 -0.558 0.000 1.093 219 I CA 1.320 62.282 61.300 -0.564 0.000 1.380 219 I CB -0.142 37.289 38.000 -0.948 0.000 1.067 219 I HN -0.038 nan 8.210 nan 0.000 0.413 220 F N 0.438 120.282 119.950 -0.177 0.000 2.749 220 F HA 0.239 4.765 4.527 -0.000 0.000 0.300 220 F C 0.638 176.466 175.800 0.047 0.000 1.103 220 F CA -0.241 57.746 58.000 -0.022 0.000 1.342 220 F CB -0.146 38.925 39.000 0.118 0.000 1.098 220 F HN -0.112 nan 8.300 nan 0.000 0.586 221 R N 0.178 120.703 120.500 0.041 0.000 3.201 221 R HA -0.209 4.131 4.340 -0.001 0.000 0.254 221 R C -0.886 175.488 176.300 0.124 0.000 0.978 221 R CA 0.534 56.644 56.100 0.017 0.000 0.661 221 R CB -2.597 27.720 30.300 0.028 0.000 1.170 221 R HN 0.421 nan 8.270 nan 0.000 0.430 222 F N 0.000 119.968 119.950 0.031 0.000 2.286 222 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 222 F CA 0.000 58.014 58.000 0.023 0.000 1.383 222 F CB 0.000 39.016 39.000 0.027 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574