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 3nm8_1_A DATA FIRST_RESID 4 DATA SEQUENCE KYRVRKNVLH LTDTEKRDFV RTVLILKEKG IYDRYIAWHG AAGKFHTPPG DATA SEQUENCE SDRNAAHMSS AFLPWHREYL LRFERDLQSI NPEVTLPYWE WETDAQMQDP DATA SEQUENCE SQSQIWSADF MGGNGNPIKD FIVDTGPFAA GRWTTIDEQG NPSGGLKRNF DATA SEQUENCE GATKEAPTLP TRDDVLNALK ITQYDTPPWD MTSQNSFRNQ LEGFINGPQL DATA SEQUENCE HNRVHRWVGG QMGVVPTAPN DPVFFLHHAN VDRIWAVWQI IHRNQNYQPM DATA SEQUENCE KNGPFGQNFR DPMYPWNTTP EDVMNHRKLG YVYDI 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.807 176.600 0.345 0.000 0.988 4 K CA 0.000 56.404 56.287 0.196 0.000 0.838 4 K CB 0.000 32.596 32.500 0.161 0.000 1.064 5 Y N 1.033 121.345 120.300 0.020 0.000 2.314 5 Y HA 0.232 4.800 4.550 0.030 0.000 0.294 5 Y C 0.731 176.653 175.900 0.036 0.000 1.139 5 Y CA -0.378 57.736 58.100 0.023 0.000 1.162 5 Y CB 0.553 39.023 38.460 0.016 0.000 1.121 5 Y HN -0.211 nan 8.280 nan 0.000 0.529 6 R N 1.668 122.295 120.500 0.211 0.000 2.404 6 R HA 0.123 4.482 4.340 0.031 0.000 0.315 6 R C -0.764 175.599 176.300 0.104 0.000 1.032 6 R CA -0.154 56.027 56.100 0.136 0.000 0.992 6 R CB 0.759 31.142 30.300 0.138 0.000 0.959 6 R HN -0.033 nan 8.270 nan 0.000 0.428 7 V N 5.129 125.082 119.914 0.065 0.000 2.439 7 V HA 0.317 4.456 4.120 0.031 0.000 0.282 7 V C -0.222 175.898 176.094 0.044 0.000 1.039 7 V CA -0.672 61.660 62.300 0.053 0.000 0.913 7 V CB 1.283 33.140 31.823 0.057 0.000 0.983 7 V HN 0.690 nan 8.190 nan 0.000 0.460 8 R N 5.438 125.946 120.500 0.013 0.000 2.229 8 R HA 0.492 4.851 4.340 0.031 0.000 0.328 8 R C -0.463 175.996 176.300 0.265 0.000 1.009 8 R CA -0.290 55.852 56.100 0.069 0.000 0.864 8 R CB 1.117 31.352 30.300 -0.107 0.000 1.085 8 R HN 0.699 nan 8.270 nan 0.000 0.453 9 K N 1.516 121.994 120.400 0.131 0.000 2.123 9 K HA 0.207 4.546 4.320 0.031 0.000 0.248 9 K C -0.195 176.091 176.600 -0.524 0.000 0.969 9 K CA -1.070 55.217 56.287 -0.000 0.000 0.882 9 K CB 1.004 33.499 32.500 -0.008 0.000 1.080 9 K HN 0.360 nan 8.250 nan 0.000 0.441 10 N N 1.274 119.445 118.700 -0.882 0.000 2.454 10 N HA -0.061 4.697 4.740 0.031 0.000 0.260 10 N C 0.960 176.035 175.510 -0.725 0.000 1.218 10 N CA 0.235 52.465 53.050 -1.365 0.000 0.904 10 N CB 1.007 38.660 38.487 -1.391 0.000 1.065 10 N HN 0.344 nan 8.380 nan 0.000 0.462 11 V N 4.806 124.390 119.914 -0.548 0.000 2.370 11 V HA -0.261 3.877 4.120 0.031 0.000 0.252 11 V C 2.167 178.080 176.094 -0.301 0.000 1.068 11 V CA 1.531 63.644 62.300 -0.311 0.000 1.061 11 V CB -0.417 31.312 31.823 -0.158 0.000 0.656 11 V HN 0.659 nan 8.190 nan 0.000 0.455 12 L N -0.808 120.252 121.223 -0.272 0.000 2.551 12 L HA -0.092 4.267 4.340 0.031 0.000 0.228 12 L C 1.941 178.836 176.870 0.041 0.000 1.153 12 L CA 1.123 55.886 54.840 -0.128 0.000 0.851 12 L CB -0.703 41.323 42.059 -0.056 0.000 0.959 12 L HN 0.541 nan 8.230 nan 0.000 0.451 13 H N -1.200 117.775 119.070 -0.159 0.000 2.622 13 H HA 0.240 4.815 4.556 0.031 0.000 0.269 13 H C 0.539 175.798 175.328 -0.114 0.000 0.977 13 H CA -0.666 55.313 56.048 -0.115 0.000 1.179 13 H CB 0.649 30.355 29.762 -0.094 0.000 1.458 13 H HN 0.187 nan 8.280 nan 0.000 0.531 14 L N 2.566 123.763 121.223 -0.043 0.000 2.397 14 L HA 0.066 4.424 4.340 0.031 0.000 0.271 14 L C 1.065 177.888 176.870 -0.078 0.000 1.148 14 L CA -0.482 54.314 54.840 -0.074 0.000 0.825 14 L CB 0.911 42.886 42.059 -0.139 0.000 1.117 14 L HN 0.240 nan 8.230 nan 0.000 0.456 15 T N -2.180 112.346 114.554 -0.046 0.000 2.748 15 T HA 0.010 4.378 4.350 0.031 0.000 0.304 15 T C 0.824 175.491 174.700 -0.055 0.000 1.041 15 T CA -0.743 61.331 62.100 -0.043 0.000 1.033 15 T CB 0.884 69.740 68.868 -0.021 0.000 0.995 15 T HN 0.514 nan 8.240 nan 0.000 0.536 16 D N 0.429 120.801 120.400 -0.047 0.000 2.116 16 D HA -0.133 4.525 4.640 0.031 0.000 0.193 16 D C 2.320 178.618 176.300 -0.003 0.000 0.998 16 D CA 2.113 56.091 54.000 -0.036 0.000 0.836 16 D CB -0.784 40.001 40.800 -0.025 0.000 0.951 16 D HN 0.852 nan 8.370 nan 0.000 0.449 17 T N -0.395 114.162 114.554 0.005 0.000 2.746 17 T HA -0.145 4.224 4.350 0.031 0.000 0.267 17 T C 1.728 176.457 174.700 0.048 0.000 1.039 17 T CA 1.444 63.559 62.100 0.025 0.000 1.142 17 T CB -0.114 68.765 68.868 0.018 0.000 0.866 17 T HN 0.148 nan 8.240 nan 0.000 0.444 18 E N 0.408 120.633 120.200 0.040 0.000 2.153 18 E HA -0.097 4.271 4.350 0.031 0.000 0.194 18 E C 2.469 179.152 176.600 0.138 0.000 0.988 18 E CA 1.019 57.462 56.400 0.071 0.000 0.811 18 E CB 0.002 29.725 29.700 0.038 0.000 0.746 18 E HN 0.571 nan 8.360 nan 0.000 0.466 19 K N 0.335 120.801 120.400 0.109 0.000 2.103 19 K HA -0.071 4.267 4.320 0.031 0.000 0.204 19 K C 2.225 179.009 176.600 0.305 0.000 1.052 19 K CA 0.496 56.929 56.287 0.242 0.000 0.945 19 K CB -0.055 32.445 32.500 0.001 0.000 0.722 19 K HN -0.048 nan 8.250 nan 0.000 0.443 20 R N 1.220 121.820 120.500 0.167 0.000 2.083 20 R HA -0.147 4.212 4.340 0.031 0.000 0.237 20 R C 1.644 178.019 176.300 0.124 0.000 1.137 20 R CA 1.806 57.982 56.100 0.126 0.000 0.951 20 R CB 0.004 30.344 30.300 0.068 0.000 0.851 20 R HN 0.182 nan 8.270 nan 0.000 0.434 21 D N -0.471 120.006 120.400 0.128 0.000 2.144 21 D HA -0.176 4.483 4.640 0.031 0.000 0.200 21 D C 1.583 177.963 176.300 0.133 0.000 0.978 21 D CA 0.912 54.974 54.000 0.104 0.000 0.833 21 D CB -0.191 40.663 40.800 0.090 0.000 0.961 21 D HN 0.167 nan 8.370 nan 0.000 0.470 22 F N 1.888 121.890 119.950 0.086 0.000 2.075 22 F HA -0.220 4.323 4.527 0.027 0.000 0.297 22 F C 2.257 178.113 175.800 0.093 0.000 1.113 22 F CA 1.087 59.143 58.000 0.094 0.000 1.218 22 F CB -0.457 38.635 39.000 0.155 0.000 0.984 22 F HN -0.251 nan 8.300 nan 0.000 0.472 23 V N 0.612 120.619 119.914 0.155 0.000 2.287 23 V HA -0.330 3.809 4.120 0.031 0.000 0.248 23 V C 2.552 178.614 176.094 -0.053 0.000 1.053 23 V CA 2.306 64.630 62.300 0.040 0.000 1.027 23 V CB -0.744 31.123 31.823 0.073 0.000 0.646 23 V HN 0.241 nan 8.190 nan 0.000 0.447 24 R N 0.219 120.706 120.500 -0.022 0.000 2.083 24 R HA -0.156 4.203 4.340 0.031 0.000 0.237 24 R C 2.386 178.654 176.300 -0.054 0.000 1.137 24 R CA 2.391 58.474 56.100 -0.029 0.000 0.951 24 R CB -1.050 29.247 30.300 -0.006 0.000 0.851 24 R HN 0.563 nan 8.270 nan 0.000 0.434 25 T N -0.422 114.071 114.554 -0.101 0.000 2.821 25 T HA -0.072 4.297 4.350 0.031 0.000 0.267 25 T C 1.777 176.374 174.700 -0.171 0.000 1.046 25 T CA 1.323 63.337 62.100 -0.142 0.000 1.139 25 T CB -0.167 68.594 68.868 -0.179 0.000 0.871 25 T HN -0.005 nan 8.240 nan 0.000 0.454 26 V N 1.491 121.264 119.914 -0.234 0.000 2.427 26 V HA -0.090 4.048 4.120 0.031 0.000 0.248 26 V C 2.425 178.589 176.094 0.115 0.000 1.051 26 V CA 1.347 63.585 62.300 -0.104 0.000 1.048 26 V CB -0.621 31.107 31.823 -0.157 0.000 0.666 26 V HN 0.447 nan 8.190 nan 0.000 0.456 27 L N -0.786 120.508 121.223 0.118 0.000 2.056 27 L HA -0.161 4.197 4.340 0.031 0.000 0.207 27 L C 2.336 179.264 176.870 0.097 0.000 1.078 27 L CA 1.582 56.533 54.840 0.185 0.000 0.749 27 L CB -0.467 41.650 42.059 0.097 0.000 0.901 27 L HN 0.263 nan 8.230 nan 0.000 0.433 28 I N -0.768 119.822 120.570 0.034 0.000 2.179 28 I HA -0.305 3.883 4.170 0.031 0.000 0.242 28 I C 2.436 178.565 176.117 0.020 0.000 1.088 28 I CA 0.968 62.275 61.300 0.011 0.000 1.357 28 I CB -0.196 37.793 38.000 -0.017 0.000 1.051 28 I HN 0.195 nan 8.210 nan 0.000 0.409 29 L N 0.976 122.212 121.223 0.022 0.000 2.042 29 L HA -0.242 4.116 4.340 0.031 0.000 0.210 29 L C 2.454 179.400 176.870 0.127 0.000 1.076 29 L CA 1.859 56.733 54.840 0.057 0.000 0.749 29 L CB -0.893 41.195 42.059 0.047 0.000 0.893 29 L HN 0.134 nan 8.230 nan 0.000 0.432 30 K N -0.399 120.075 120.400 0.124 0.000 2.026 30 K HA -0.190 4.149 4.320 0.031 0.000 0.208 30 K C 2.162 178.750 176.600 -0.019 0.000 1.048 30 K CA 1.387 57.682 56.287 0.013 0.000 0.929 30 K CB -0.346 32.064 32.500 -0.150 0.000 0.713 30 K HN 0.191 nan 8.250 nan 0.000 0.439 31 E N 1.052 121.254 120.200 0.003 0.000 2.110 31 E HA -0.182 4.186 4.350 0.031 0.000 0.193 31 E C 1.449 178.047 176.600 -0.004 0.000 0.988 31 E CA 1.355 57.751 56.400 -0.007 0.000 0.804 31 E CB 0.065 29.769 29.700 0.006 0.000 0.745 31 E HN 0.339 nan 8.360 nan 0.000 0.458 32 K N -1.203 119.202 120.400 0.008 0.000 2.365 32 K HA -0.011 4.328 4.320 0.031 0.000 0.199 32 K C 1.251 177.853 176.600 0.004 0.000 1.045 32 K CA 0.653 56.943 56.287 0.004 0.000 0.962 32 K CB 0.156 32.660 32.500 0.006 0.000 0.759 32 K HN 0.298 nan 8.250 nan 0.000 0.469 33 G N 0.887 109.696 108.800 0.015 0.000 2.176 33 G HA2 -0.244 3.734 3.960 0.031 0.000 0.232 33 G HA3 -0.244 3.734 3.960 0.031 0.000 0.232 33 G C 0.797 175.714 174.900 0.027 0.000 0.986 33 G CA 0.084 45.190 45.100 0.009 0.000 0.643 33 G HN 0.219 nan 8.290 nan 0.000 0.522 34 I N -0.633 119.977 120.570 0.066 0.000 2.286 34 I HA -0.056 4.133 4.170 0.031 0.000 0.245 34 I C 2.243 178.494 176.117 0.224 0.000 1.104 34 I CA 1.424 62.782 61.300 0.096 0.000 1.397 34 I CB -0.337 37.728 38.000 0.108 0.000 1.072 34 I HN 0.267 nan 8.210 nan 0.000 0.417 35 Y N 2.165 122.561 120.300 0.159 0.000 2.193 35 Y HA -0.341 4.230 4.550 0.036 0.000 0.285 35 Y C 2.194 178.225 175.900 0.218 0.000 1.166 35 Y CA 1.822 60.075 58.100 0.255 0.000 1.181 35 Y CB -0.215 38.340 38.460 0.158 0.000 0.976 35 Y HN 0.241 nan 8.280 nan 0.000 0.520 36 D N -0.381 120.147 120.400 0.213 0.000 2.178 36 D HA -0.148 4.511 4.640 0.031 0.000 0.201 36 D C 2.161 178.446 176.300 -0.025 0.000 0.980 36 D CA 1.139 55.197 54.000 0.096 0.000 0.842 36 D CB -0.222 40.598 40.800 0.032 0.000 0.948 36 D HN 0.432 nan 8.370 nan 0.000 0.472 37 R N -0.325 120.085 120.500 -0.150 0.000 2.105 37 R HA -0.149 4.209 4.340 0.031 0.000 0.239 37 R C 2.262 178.259 176.300 -0.506 0.000 1.135 37 R CA 0.985 56.783 56.100 -0.503 0.000 0.967 37 R CB -0.324 29.507 30.300 -0.781 0.000 0.861 37 R HN 0.308 nan 8.270 nan 0.000 0.442 38 Y N 0.515 120.754 120.300 -0.102 0.000 2.200 38 Y HA -0.122 4.441 4.550 0.022 0.000 0.290 38 Y C 2.175 178.280 175.900 0.342 0.000 1.137 38 Y CA 1.138 59.374 58.100 0.228 0.000 1.163 38 Y CB -0.172 38.283 38.460 -0.009 0.000 0.988 38 Y HN -0.026 nan 8.280 nan 0.000 0.518 39 I N -0.577 120.139 120.570 0.244 0.000 2.226 39 I HA -0.341 3.847 4.170 0.031 0.000 0.245 39 I C 2.579 178.834 176.117 0.230 0.000 1.100 39 I CA 1.213 62.640 61.300 0.210 0.000 1.374 39 I CB -0.661 37.438 38.000 0.166 0.000 1.057 39 I HN 0.197 nan 8.210 nan 0.000 0.413 40 A N 0.503 123.406 122.820 0.138 0.000 1.877 40 A HA -0.213 4.126 4.320 0.031 0.000 0.216 40 A C 2.114 179.826 177.584 0.214 0.000 1.186 40 A CA 1.229 53.328 52.037 0.102 0.000 0.620 40 A CB -0.921 18.058 19.000 -0.035 0.000 0.822 40 A HN 0.501 nan 8.150 nan 0.000 0.443 41 W N -0.164 121.200 121.300 0.107 0.000 2.335 41 W HA -0.161 4.537 4.660 0.063 0.000 0.311 41 W C 2.425 179.049 176.519 0.175 0.000 1.213 41 W CA 1.435 58.819 57.345 0.065 0.000 1.274 41 W CB -1.226 28.310 29.460 0.126 0.000 1.148 41 W HN 0.692 nan 8.180 nan 0.000 0.498 42 H N -0.497 118.840 119.070 0.445 0.000 2.389 42 H HA -0.083 4.488 4.556 0.026 0.000 0.299 42 H C 2.152 177.531 175.328 0.084 0.000 1.081 42 H CA 1.973 58.140 56.048 0.198 0.000 1.345 42 H CB -0.469 29.312 29.762 0.032 0.000 1.393 42 H HN 0.103 nan 8.280 nan 0.000 0.520 43 G N 0.166 109.081 108.800 0.192 0.000 2.402 43 G HA2 -0.188 3.790 3.960 0.031 0.000 0.216 43 G HA3 -0.188 3.790 3.960 0.031 0.000 0.216 43 G C 1.979 176.903 174.900 0.040 0.000 1.162 43 G CA 1.001 46.156 45.100 0.092 0.000 0.777 43 G HN 0.551 nan 8.290 nan 0.000 0.539 44 A N 1.338 124.223 122.820 0.107 0.000 1.877 44 A HA 0.237 4.575 4.320 0.031 0.000 0.216 44 A C 2.831 180.527 177.584 0.186 0.000 1.186 44 A CA 2.357 54.496 52.037 0.169 0.000 0.620 44 A CB -0.902 18.230 19.000 0.220 0.000 0.822 44 A HN 0.805 nan 8.150 nan 0.000 0.443 45 A N -0.558 122.304 122.820 0.070 0.000 1.933 45 A HA 0.096 4.435 4.320 0.031 0.000 0.218 45 A C 2.373 179.871 177.584 -0.144 0.000 1.175 45 A CA 1.921 53.940 52.037 -0.030 0.000 0.628 45 A CB -1.349 17.421 19.000 -0.384 0.000 0.814 45 A HN 0.796 nan 8.150 nan 0.000 0.444 46 G N -0.717 107.953 108.800 -0.217 0.000 2.443 46 G HA2 -0.161 3.817 3.960 0.031 0.000 0.219 46 G HA3 -0.161 3.817 3.960 0.031 0.000 0.219 46 G C 1.510 176.269 174.900 -0.234 0.000 1.131 46 G CA 0.946 45.919 45.100 -0.212 0.000 0.775 46 G HN 0.583 nan 8.290 nan 0.000 0.547 47 K N -0.810 119.489 120.400 -0.168 0.000 2.374 47 K HA 0.187 4.526 4.320 0.031 0.000 0.196 47 K C -0.364 176.050 176.600 -0.310 0.000 1.023 47 K CA -0.553 55.605 56.287 -0.216 0.000 1.103 47 K CB 0.322 32.797 32.500 -0.042 0.000 0.848 47 K HN 0.251 nan 8.250 nan 0.000 0.528 48 F N 3.196 122.904 119.950 -0.404 0.000 2.377 48 F HA 0.138 4.683 4.527 0.030 0.000 0.360 48 F C -0.037 175.534 175.800 -0.382 0.000 1.147 48 F CA -0.842 56.933 58.000 -0.374 0.000 1.170 48 F CB 0.044 38.825 39.000 -0.365 0.000 1.339 48 F HN 0.035 nan 8.300 nan 0.000 0.552 49 H N 2.956 121.811 119.070 -0.359 0.000 2.610 49 H HA 0.249 4.824 4.556 0.032 0.000 0.336 49 H C 0.196 175.326 175.328 -0.330 0.000 1.087 49 H CA 0.043 55.935 56.048 -0.260 0.000 1.405 49 H CB 1.232 30.879 29.762 -0.192 0.000 1.460 49 H HN 0.498 nan 8.280 nan 0.000 0.538 50 T N 2.072 116.607 114.554 -0.031 0.000 2.977 50 T HA 0.323 4.691 4.350 0.031 0.000 0.346 50 T C -2.774 171.944 174.700 0.031 0.000 1.140 50 T CA -1.798 60.292 62.100 -0.017 0.000 1.040 50 T CB 1.897 70.797 68.868 0.053 0.000 1.046 50 T HN 0.333 nan 8.240 nan 0.000 0.494 51 P HA 0.490 nan 4.420 nan 0.000 0.284 51 P C -2.882 174.380 177.300 -0.064 0.000 1.292 51 P CA -2.192 60.889 63.100 -0.031 0.000 0.800 51 P CB -0.148 31.549 31.700 -0.005 0.000 1.188 52 P HA 0.034 nan 4.420 nan 0.000 0.264 52 P C 1.052 178.296 177.300 -0.094 0.000 1.183 52 P CA 1.719 64.759 63.100 -0.101 0.000 0.763 52 P CB -0.353 31.279 31.700 -0.113 0.000 0.807 53 G N 1.344 110.062 108.800 -0.137 0.000 2.253 53 G HA2 -0.283 3.695 3.960 0.031 0.000 0.251 53 G HA3 -0.283 3.695 3.960 0.031 0.000 0.251 53 G C 0.754 175.525 174.900 -0.216 0.000 0.998 53 G CA 0.421 45.416 45.100 -0.175 0.000 0.621 53 G HN 0.765 nan 8.290 nan 0.000 0.524 54 S N -0.434 115.162 115.700 -0.174 0.000 2.633 54 S HA 0.425 4.914 4.470 0.031 0.000 0.257 54 S C 1.037 175.504 174.600 -0.222 0.000 1.265 54 S CA 0.812 58.929 58.200 -0.138 0.000 0.980 54 S CB 0.969 64.142 63.200 -0.046 0.000 1.017 54 S HN 0.187 nan 8.310 nan 0.000 0.577 55 D N -0.133 120.192 120.400 -0.124 0.000 2.389 55 D HA 0.186 4.844 4.640 0.031 0.000 0.206 55 D C 0.218 176.524 176.300 0.010 0.000 1.055 55 D CA 0.179 54.110 54.000 -0.114 0.000 0.856 55 D CB 0.244 40.966 40.800 -0.130 0.000 0.957 55 D HN 0.406 nan 8.370 nan 0.000 0.509 56 R N 1.241 121.772 120.500 0.052 0.000 2.490 56 R HA 0.359 4.717 4.340 0.031 0.000 0.278 56 R C 0.518 176.913 176.300 0.158 0.000 1.069 56 R CA -0.337 55.812 56.100 0.082 0.000 1.080 56 R CB 0.793 31.136 30.300 0.071 0.000 1.030 56 R HN 0.107 nan 8.270 nan 0.000 0.491 57 N N 0.226 118.974 118.700 0.080 0.000 2.509 57 N HA 0.222 4.981 4.740 0.031 0.000 0.280 57 N C 0.142 175.654 175.510 0.004 0.000 1.306 57 N CA -0.643 52.394 53.050 -0.021 0.000 0.782 57 N CB 1.697 40.086 38.487 -0.162 0.000 1.493 57 N HN 0.432 nan 8.380 nan 0.000 0.498 58 A N 0.177 123.014 122.820 0.029 0.000 1.978 58 A HA -0.030 4.308 4.320 0.031 0.000 0.220 58 A C 1.837 179.204 177.584 -0.361 0.000 1.170 58 A CA 2.356 54.396 52.037 0.005 0.000 0.636 58 A CB -0.860 18.237 19.000 0.161 0.000 0.810 58 A HN 0.830 nan 8.150 nan 0.000 0.448 59 A N -2.214 120.191 122.820 -0.691 0.000 2.229 59 A HA 0.472 4.810 4.320 0.031 0.000 0.211 59 A C 0.600 177.815 177.584 -0.616 0.000 1.193 59 A CA 0.341 51.621 52.037 -1.260 0.000 0.879 59 A CB 0.074 17.649 19.000 -2.375 0.000 0.911 59 A HN 0.611 nan 8.150 nan 0.000 0.492 60 H N -3.477 115.548 119.070 -0.076 0.000 2.941 60 H HA 0.592 5.174 4.556 0.043 0.000 0.344 60 H C 0.084 175.430 175.328 0.030 0.000 1.235 60 H CA -0.929 55.169 56.048 0.083 0.000 1.149 60 H CB 0.475 30.271 29.762 0.057 0.000 1.885 60 H HN 0.054 nan 8.280 nan 0.000 0.558 61 M N -0.318 119.380 119.600 0.163 0.000 2.503 61 M HA -0.246 4.253 4.480 0.031 0.000 0.199 61 M C -0.302 175.995 176.300 -0.004 0.000 0.466 61 M CA 1.072 56.359 55.300 -0.022 0.000 0.510 61 M CB -1.597 30.928 32.600 -0.125 0.000 1.858 61 M HN 0.500 nan 8.290 nan 0.000 0.799 62 S N -2.204 113.547 115.700 0.085 0.000 2.655 62 S HA 0.469 4.957 4.470 0.031 0.000 0.266 62 S C 0.685 175.409 174.600 0.207 0.000 1.149 62 S CA -0.055 58.228 58.200 0.139 0.000 0.818 62 S CB 1.290 64.575 63.200 0.142 0.000 1.130 62 S HN 0.230 nan 8.310 nan 0.000 0.476 63 S N 1.234 117.085 115.700 0.252 0.000 2.387 63 S HA -0.134 4.355 4.470 0.031 0.000 0.230 63 S C 1.915 176.796 174.600 0.469 0.000 1.035 63 S CA 1.651 60.048 58.200 0.328 0.000 1.014 63 S CB -0.673 62.648 63.200 0.202 0.000 0.836 63 S HN 0.932 nan 8.310 nan 0.000 0.466 64 A N 0.753 123.803 122.820 0.384 0.000 2.216 64 A HA 0.051 4.389 4.320 0.031 0.000 0.214 64 A C 1.623 179.401 177.584 0.323 0.000 1.160 64 A CA 0.597 52.847 52.037 0.355 0.000 0.725 64 A CB -0.840 18.318 19.000 0.264 0.000 0.784 64 A HN 0.474 nan 8.150 nan 0.000 0.472 65 F N 0.802 120.834 119.950 0.137 0.000 2.063 65 F HA -0.280 4.280 4.527 0.055 0.000 0.298 65 F C 1.764 177.685 175.800 0.202 0.000 1.105 65 F CA 2.186 60.244 58.000 0.096 0.000 1.215 65 F CB -0.489 38.506 39.000 -0.008 0.000 0.972 65 F HN 0.203 nan 8.300 nan 0.000 0.483 66 L N 0.625 121.690 121.223 -0.263 0.000 2.005 66 L HA -0.123 4.236 4.340 0.031 0.000 0.207 66 L C -0.304 176.469 176.870 -0.162 0.000 1.072 66 L CA 1.496 56.003 54.840 -0.555 0.000 0.744 66 L CB -2.113 39.303 42.059 -1.072 0.000 0.895 66 L HN 0.149 nan 8.230 nan 0.000 0.433 67 P HA -0.224 nan 4.420 nan 0.000 0.221 67 P C 1.326 178.779 177.300 0.255 0.000 1.150 67 P CA 1.323 64.594 63.100 0.285 0.000 0.800 67 P CB -0.115 31.689 31.700 0.174 0.000 0.787 68 W N 0.756 122.092 121.300 0.059 0.000 2.388 68 W HA -0.155 4.522 4.660 0.030 0.000 0.294 68 W C 2.175 178.710 176.519 0.027 0.000 1.212 68 W CA 1.482 58.868 57.345 0.068 0.000 1.271 68 W CB -0.580 28.841 29.460 -0.064 0.000 1.126 68 W HN 0.045 nan 8.180 nan 0.000 0.535 69 H N -1.171 118.144 119.070 0.409 0.000 2.470 69 H HA 0.030 4.600 4.556 0.024 0.000 0.289 69 H C 2.155 177.653 175.328 0.284 0.000 1.033 69 H CA 1.691 57.934 56.048 0.325 0.000 1.331 69 H CB -0.176 29.597 29.762 0.019 0.000 1.414 69 H HN 0.072 nan 8.280 nan 0.000 0.545 70 R N 0.829 121.553 120.500 0.373 0.000 2.075 70 R HA -0.160 4.199 4.340 0.031 0.000 0.232 70 R C 2.042 178.456 176.300 0.190 0.000 1.126 70 R CA 1.658 57.982 56.100 0.373 0.000 0.963 70 R CB 0.110 30.724 30.300 0.524 0.000 0.858 70 R HN 0.211 nan 8.270 nan 0.000 0.435 71 E N -0.175 120.030 120.200 0.009 0.000 2.077 71 E HA -0.239 4.130 4.350 0.031 0.000 0.193 71 E C 1.681 178.061 176.600 -0.366 0.000 0.989 71 E CA 1.500 57.717 56.400 -0.306 0.000 0.800 71 E CB -0.569 28.747 29.700 -0.641 0.000 0.746 71 E HN 0.455 nan 8.360 nan 0.000 0.452 72 Y N 0.789 120.839 120.300 -0.417 0.000 2.081 72 Y HA -0.218 4.342 4.550 0.016 0.000 0.280 72 Y C 1.968 178.010 175.900 0.236 0.000 1.163 72 Y CA 2.201 60.238 58.100 -0.105 0.000 1.135 72 Y CB -0.352 38.148 38.460 0.066 0.000 0.970 72 Y HN 0.081 nan 8.280 nan 0.000 0.498 73 L N -0.974 120.460 121.223 0.353 0.000 2.093 73 L HA -0.192 4.167 4.340 0.031 0.000 0.208 73 L C 2.403 179.369 176.870 0.161 0.000 1.085 73 L CA 0.994 56.028 54.840 0.324 0.000 0.755 73 L CB -0.823 41.437 42.059 0.334 0.000 0.904 73 L HN 0.322 nan 8.230 nan 0.000 0.435 74 L N 0.415 121.680 121.223 0.069 0.000 1.989 74 L HA -0.211 4.148 4.340 0.031 0.000 0.211 74 L C 2.741 179.616 176.870 0.009 0.000 1.071 74 L CA 1.790 56.637 54.840 0.011 0.000 0.749 74 L CB -0.556 41.519 42.059 0.027 0.000 0.890 74 L HN 0.088 nan 8.230 nan 0.000 0.431 75 R N -1.554 118.943 120.500 -0.005 0.000 2.091 75 R HA -0.202 4.156 4.340 0.031 0.000 0.238 75 R C 2.254 178.673 176.300 0.198 0.000 1.136 75 R CA 1.773 57.920 56.100 0.079 0.000 0.959 75 R CB -0.802 29.527 30.300 0.048 0.000 0.856 75 R HN 0.376 nan 8.270 nan 0.000 0.437 76 F N 1.961 121.878 119.950 -0.055 0.000 2.134 76 F HA -0.191 4.350 4.527 0.024 0.000 0.299 76 F C 2.328 177.978 175.800 -0.250 0.000 1.097 76 F CA 1.709 59.423 58.000 -0.477 0.000 1.264 76 F CB -0.177 38.392 39.000 -0.718 0.000 1.001 76 F HN 0.003 nan 8.300 nan 0.000 0.479 77 E N -0.262 119.891 120.200 -0.078 0.000 2.150 77 E HA -0.207 4.162 4.350 0.031 0.000 0.193 77 E C 2.364 178.887 176.600 -0.129 0.000 0.985 77 E CA 0.898 57.230 56.400 -0.114 0.000 0.814 77 E CB -0.035 29.639 29.700 -0.043 0.000 0.752 77 E HN 0.399 nan 8.360 nan 0.000 0.466 78 R N 0.294 120.745 120.500 -0.082 0.000 2.092 78 R HA -0.105 4.253 4.340 0.031 0.000 0.231 78 R C 1.833 178.079 176.300 -0.089 0.000 1.119 78 R CA 1.468 57.534 56.100 -0.057 0.000 0.970 78 R CB -0.047 30.242 30.300 -0.019 0.000 0.864 78 R HN 0.175 nan 8.270 nan 0.000 0.440 79 D N 0.676 120.996 120.400 -0.133 0.000 2.117 79 D HA -0.114 4.544 4.640 0.031 0.000 0.198 79 D C 1.948 178.109 176.300 -0.232 0.000 0.982 79 D CA 0.970 54.878 54.000 -0.152 0.000 0.828 79 D CB -0.135 40.581 40.800 -0.140 0.000 0.967 79 D HN 0.136 nan 8.370 nan 0.000 0.464 80 L N 0.196 121.197 121.223 -0.370 0.000 2.012 80 L HA -0.224 4.135 4.340 0.031 0.000 0.210 80 L C 2.501 179.276 176.870 -0.158 0.000 1.073 80 L CA 1.118 55.767 54.840 -0.320 0.000 0.748 80 L CB -0.392 41.454 42.059 -0.354 0.000 0.891 80 L HN -0.010 nan 8.230 nan 0.000 0.431 81 Q N -0.321 119.410 119.800 -0.116 0.000 2.181 81 Q HA -0.179 4.179 4.340 0.031 0.000 0.205 81 Q C 2.289 178.260 176.000 -0.047 0.000 0.980 81 Q CA 1.727 57.496 55.803 -0.056 0.000 0.862 81 Q CB -0.030 28.687 28.738 -0.035 0.000 0.905 81 Q HN 0.339 nan 8.270 nan 0.000 0.429 82 S N -0.646 115.017 115.700 -0.061 0.000 2.428 82 S HA -0.017 4.471 4.470 0.031 0.000 0.230 82 S C 1.418 175.991 174.600 -0.044 0.000 1.014 82 S CA 0.586 58.760 58.200 -0.044 0.000 0.957 82 S CB 0.029 63.204 63.200 -0.042 0.000 0.784 82 S HN 0.340 nan 8.310 nan 0.000 0.499 83 I N 0.855 121.388 120.570 -0.062 0.000 2.494 83 I HA 0.149 4.337 4.170 0.031 0.000 0.250 83 I C 0.744 176.838 176.117 -0.038 0.000 1.112 83 I CA 0.860 62.128 61.300 -0.053 0.000 1.438 83 I CB -0.837 37.118 38.000 -0.076 0.000 1.111 83 I HN 0.218 nan 8.210 nan 0.000 0.431 84 N N 1.647 120.324 118.700 -0.039 0.000 2.571 84 N HA 0.197 4.956 4.740 0.031 0.000 0.286 84 N C -2.161 173.344 175.510 -0.009 0.000 1.138 84 N CA -0.928 52.112 53.050 -0.017 0.000 0.859 84 N CB 2.125 40.605 38.487 -0.011 0.000 1.414 84 N HN -0.225 nan 8.380 nan 0.000 0.529 85 P HA -0.133 nan 4.420 nan 0.000 0.226 85 P C 0.174 177.487 177.300 0.022 0.000 1.146 85 P CA 1.109 64.214 63.100 0.009 0.000 0.773 85 P CB 0.438 32.145 31.700 0.012 0.000 0.772 86 E N -0.479 119.735 120.200 0.024 0.000 2.479 86 E HA 0.100 4.468 4.350 0.031 0.000 0.193 86 E C 0.335 176.964 176.600 0.049 0.000 1.049 86 E CA -0.015 56.406 56.400 0.034 0.000 0.870 86 E CB 0.422 30.140 29.700 0.030 0.000 0.944 86 E HN 0.156 nan 8.360 nan 0.000 0.492 87 V N 2.289 122.235 119.914 0.052 0.000 2.407 87 V HA 0.206 4.345 4.120 0.031 0.000 0.278 87 V C 0.526 176.675 176.094 0.092 0.000 1.037 87 V CA -0.246 62.110 62.300 0.094 0.000 0.900 87 V CB 1.373 33.255 31.823 0.098 0.000 0.983 87 V HN 0.162 nan 8.190 nan 0.000 0.459 88 T N 2.779 117.404 114.554 0.117 0.000 2.910 88 T HA 0.616 4.984 4.350 0.031 0.000 0.287 88 T C -0.452 174.334 174.700 0.144 0.000 1.050 88 T CA -0.816 61.339 62.100 0.090 0.000 1.011 88 T CB 1.562 70.459 68.868 0.050 0.000 1.195 88 T HN 0.385 nan 8.240 nan 0.000 0.540 89 L N 2.429 123.721 121.223 0.115 0.000 2.315 89 L HA 0.394 4.752 4.340 0.031 0.000 0.283 89 L C -2.343 174.578 176.870 0.083 0.000 1.089 89 L CA -2.095 52.845 54.840 0.168 0.000 0.833 89 L CB 1.187 43.376 42.059 0.216 0.000 1.170 89 L HN 0.556 nan 8.230 nan 0.000 0.442 90 P HA 0.260 nan 4.420 nan 0.000 0.278 90 P C -1.785 175.568 177.300 0.089 0.000 1.266 90 P CA -0.114 62.943 63.100 -0.072 0.000 0.807 90 P CB 0.710 32.259 31.700 -0.251 0.000 1.094 91 Y N -2.199 118.138 120.300 0.062 0.000 2.446 91 Y HA 0.664 5.234 4.550 0.034 0.000 0.345 91 Y C -1.274 174.678 175.900 0.085 0.000 0.984 91 Y CA -1.476 56.676 58.100 0.087 0.000 1.058 91 Y CB 0.933 39.419 38.460 0.043 0.000 1.220 91 Y HN 0.366 nan 8.280 nan 0.000 0.455 92 W N 5.344 126.666 121.300 0.036 0.000 2.311 92 W HA 0.405 5.082 4.660 0.029 0.000 0.317 92 W C -0.576 175.847 176.519 -0.159 0.000 1.065 92 W CA -1.586 55.723 57.345 -0.060 0.000 1.364 92 W CB 1.049 30.523 29.460 0.024 0.000 1.233 92 W HN 0.838 nan 8.180 nan 0.000 0.409 93 E N 7.451 127.543 120.200 -0.179 0.000 1.852 93 E HA -0.015 4.353 4.350 0.031 0.000 0.276 93 E C 1.123 177.328 176.600 -0.658 0.000 1.163 93 E CA -0.332 55.781 56.400 -0.480 0.000 1.117 93 E CB -0.183 29.412 29.700 -0.175 0.000 1.124 93 E HN 0.710 nan 8.360 nan 0.000 0.458 94 W N 3.959 124.730 121.300 -0.882 0.000 2.392 94 W HA -0.185 4.490 4.660 0.024 0.000 0.279 94 W C 1.209 177.429 176.519 -0.498 0.000 1.225 94 W CA 0.734 57.468 57.345 -1.017 0.000 1.233 94 W CB -0.499 28.066 29.460 -1.491 0.000 1.122 94 W HN 0.455 nan 8.180 nan 0.000 0.561 95 E N 2.016 122.111 120.200 -0.175 0.000 2.265 95 E HA -0.191 4.177 4.350 0.031 0.000 0.196 95 E C 1.770 178.327 176.600 -0.072 0.000 0.996 95 E CA 2.103 58.478 56.400 -0.043 0.000 0.832 95 E CB -1.026 28.616 29.700 -0.097 0.000 0.756 95 E HN 0.355 nan 8.360 nan 0.000 0.491 96 T N -1.598 112.894 114.554 -0.103 0.000 3.031 96 T HA -0.009 4.360 4.350 0.031 0.000 0.254 96 T C 1.366 176.061 174.700 -0.009 0.000 1.060 96 T CA 0.687 62.759 62.100 -0.046 0.000 1.135 96 T CB -0.047 68.797 68.868 -0.040 0.000 0.896 96 T HN -0.115 nan 8.240 nan 0.000 0.472 97 D N 2.132 122.535 120.400 0.005 0.000 2.219 97 D HA 0.142 4.800 4.640 0.031 0.000 0.205 97 D C 2.265 178.574 176.300 0.014 0.000 0.970 97 D CA 1.101 55.145 54.000 0.072 0.000 0.851 97 D CB -0.496 40.438 40.800 0.223 0.000 0.943 97 D HN 0.565 nan 8.370 nan 0.000 0.488 98 A N 0.351 123.144 122.820 -0.046 0.000 2.125 98 A HA -0.188 4.151 4.320 0.031 0.000 0.219 98 A C 1.936 179.507 177.584 -0.022 0.000 1.156 98 A CA 1.043 53.035 52.037 -0.075 0.000 0.671 98 A CB -0.384 18.561 19.000 -0.090 0.000 0.794 98 A HN 0.250 nan 8.150 nan 0.000 0.459 99 Q N -0.855 118.944 119.800 -0.002 0.000 2.378 99 Q HA 0.130 4.488 4.340 0.031 0.000 0.205 99 Q C 0.383 176.400 176.000 0.028 0.000 0.954 99 Q CA 0.007 55.816 55.803 0.012 0.000 0.901 99 Q CB -0.122 28.622 28.738 0.011 0.000 0.981 99 Q HN 0.669 nan 8.270 nan 0.000 0.483 100 M N 0.760 120.385 119.600 0.041 0.000 2.250 100 M HA -0.087 4.411 4.480 0.031 0.000 0.325 100 M C 1.246 177.584 176.300 0.065 0.000 1.084 100 M CA 0.091 55.427 55.300 0.060 0.000 1.161 100 M CB 0.482 33.134 32.600 0.087 0.000 1.481 100 M HN -0.043 nan 8.290 nan 0.000 0.449 101 Q N 1.510 121.350 119.800 0.067 0.000 2.084 101 Q HA -0.139 4.219 4.340 0.031 0.000 0.202 101 Q C -0.212 175.841 176.000 0.089 0.000 0.978 101 Q CA 1.768 57.612 55.803 0.067 0.000 0.844 101 Q CB 0.216 28.990 28.738 0.061 0.000 0.898 101 Q HN 0.602 nan 8.270 nan 0.000 0.426 102 D N -1.604 118.860 120.400 0.107 0.000 2.358 102 D HA 0.251 4.909 4.640 0.031 0.000 0.253 102 D C -2.273 174.133 176.300 0.177 0.000 1.288 102 D CA -2.186 51.900 54.000 0.143 0.000 0.950 102 D CB 1.478 42.357 40.800 0.133 0.000 1.197 102 D HN -0.082 nan 8.370 nan 0.000 0.550 103 P HA -0.143 nan 4.420 nan 0.000 0.219 103 P C 1.298 178.796 177.300 0.329 0.000 1.146 103 P CA 0.998 64.232 63.100 0.224 0.000 0.808 103 P CB 0.185 31.959 31.700 0.123 0.000 0.779 104 S N -1.349 114.542 115.700 0.319 0.000 2.537 104 S HA -0.142 4.346 4.470 0.031 0.000 0.240 104 S C 1.557 176.357 174.600 0.334 0.000 0.981 104 S CA 0.785 59.142 58.200 0.262 0.000 0.948 104 S CB -0.843 62.537 63.200 0.300 0.000 0.759 104 S HN 0.134 nan 8.310 nan 0.000 0.531 105 Q N 1.335 121.310 119.800 0.292 0.000 2.319 105 Q HA 0.315 4.674 4.340 0.031 0.000 0.202 105 Q C 0.673 176.822 176.000 0.248 0.000 0.896 105 Q CA 0.050 55.999 55.803 0.245 0.000 0.942 105 Q CB 0.049 28.888 28.738 0.167 0.000 1.083 105 Q HN 0.604 nan 8.270 nan 0.000 0.510 106 S N 0.701 116.592 115.700 0.318 0.000 2.563 106 S HA -0.039 4.449 4.470 0.031 0.000 0.284 106 S C 1.169 175.847 174.600 0.131 0.000 1.331 106 S CA -0.015 58.310 58.200 0.208 0.000 1.047 106 S CB 0.810 64.141 63.200 0.220 0.000 0.859 106 S HN 0.252 nan 8.310 nan 0.000 0.514 107 Q N 2.696 122.510 119.800 0.024 0.000 2.439 107 Q HA -0.059 4.299 4.340 0.031 0.000 0.211 107 Q C 1.741 177.673 176.000 -0.113 0.000 0.978 107 Q CA 0.951 56.731 55.803 -0.037 0.000 0.897 107 Q CB -0.241 28.438 28.738 -0.100 0.000 0.956 107 Q HN 0.845 nan 8.270 nan 0.000 0.483 108 I N -0.585 119.847 120.570 -0.229 0.000 2.493 108 I HA -0.208 3.980 4.170 0.031 0.000 0.254 108 I C 0.675 176.628 176.117 -0.274 0.000 1.160 108 I CA 1.075 62.181 61.300 -0.324 0.000 1.445 108 I CB 0.144 37.593 38.000 -0.919 0.000 1.086 108 I HN 0.309 nan 8.210 nan 0.000 0.433 109 W N 1.402 122.774 121.300 0.118 0.000 3.353 109 W HA 0.160 4.839 4.660 0.031 0.000 0.304 109 W C 1.546 178.165 176.519 0.168 0.000 1.273 109 W CA -0.310 57.131 57.345 0.160 0.000 1.773 109 W CB -0.378 29.201 29.460 0.198 0.000 1.095 109 W HN 0.090 nan 8.180 nan 0.000 0.676 110 S N 0.773 116.641 115.700 0.280 0.000 2.569 110 S HA 0.196 4.685 4.470 0.031 0.000 0.274 110 S C 1.431 176.158 174.600 0.213 0.000 1.353 110 S CA 0.069 58.391 58.200 0.203 0.000 1.023 110 S CB 1.472 64.736 63.200 0.107 0.000 0.876 110 S HN 0.220 nan 8.310 nan 0.000 0.540 111 A N 1.299 124.207 122.820 0.147 0.000 2.070 111 A HA -0.062 4.276 4.320 0.031 0.000 0.220 111 A C 1.640 179.276 177.584 0.088 0.000 1.159 111 A CA 1.411 53.514 52.037 0.109 0.000 0.656 111 A CB -0.880 18.163 19.000 0.071 0.000 0.800 111 A HN 0.981 nan 8.150 nan 0.000 0.453 112 D N -2.679 117.786 120.400 0.108 0.000 2.339 112 D HA 0.078 4.736 4.640 0.031 0.000 0.217 112 D C 1.054 177.480 176.300 0.210 0.000 1.050 112 D CA 0.021 54.080 54.000 0.099 0.000 0.856 112 D CB -0.303 40.538 40.800 0.069 0.000 0.922 112 D HN 0.536 nan 8.370 nan 0.000 0.518 113 F N -0.246 119.717 119.950 0.022 0.000 2.432 113 F HA 0.234 4.779 4.527 0.030 0.000 0.247 113 F C 1.891 177.788 175.800 0.162 0.000 0.972 113 F CA -0.197 57.837 58.000 0.058 0.000 1.083 113 F CB 0.418 39.421 39.000 0.005 0.000 1.285 113 F HN -0.257 nan 8.300 nan 0.000 0.693 114 M N 0.160 119.834 119.600 0.122 0.000 2.538 114 M HA 0.335 4.834 4.480 0.031 0.000 0.259 114 M C 0.545 177.052 176.300 0.344 0.000 1.217 114 M CA 0.994 56.413 55.300 0.198 0.000 1.131 114 M CB 0.519 33.084 32.600 -0.060 0.000 1.382 114 M HN 0.393 nan 8.290 nan 0.000 0.520 115 G N 0.063 109.061 108.800 0.329 0.000 2.541 115 G HA2 0.104 4.082 3.960 0.031 0.000 0.686 115 G HA3 0.104 4.082 3.960 0.031 0.000 0.686 115 G C -0.322 174.830 174.900 0.420 0.000 1.286 115 G CA -0.728 44.548 45.100 0.293 0.000 0.894 115 G HN 0.505 nan 8.290 nan 0.000 0.575 116 G N -0.889 108.060 108.800 0.249 0.000 2.574 116 G HA2 0.574 4.552 3.960 0.031 0.000 0.248 116 G HA3 0.574 4.552 3.960 0.031 0.000 0.248 116 G C 0.467 175.292 174.900 -0.125 0.000 1.422 116 G CA 0.186 45.395 45.100 0.182 0.000 1.051 116 G HN 0.951 nan 8.290 nan 0.000 0.560 117 N N -1.024 117.448 118.700 -0.380 0.000 2.371 117 N HA 0.306 5.064 4.740 0.031 0.000 0.243 117 N C 0.824 176.072 175.510 -0.436 0.000 1.287 117 N CA -0.007 52.515 53.050 -0.880 0.000 0.911 117 N CB 0.375 38.376 38.487 -0.810 0.000 1.142 117 N HN 0.491 nan 8.380 nan 0.000 0.451 118 G N 0.343 108.905 108.800 -0.397 0.000 2.606 118 G HA2 0.009 3.987 3.960 0.031 0.000 0.252 118 G HA3 0.009 3.987 3.960 0.031 0.000 0.252 118 G C -0.444 174.387 174.900 -0.116 0.000 1.206 118 G CA -0.388 44.635 45.100 -0.128 0.000 0.861 118 G HN 0.781 nan 8.290 nan 0.000 0.561 119 N N 1.463 120.071 118.700 -0.153 0.000 2.439 119 N HA 0.274 5.033 4.740 0.031 0.000 0.249 119 N C -1.065 174.143 175.510 -0.502 0.000 1.003 119 N CA -2.025 50.881 53.050 -0.240 0.000 0.942 119 N CB 2.063 40.457 38.487 -0.156 0.000 1.115 119 N HN 0.147 nan 8.380 nan 0.000 0.505 120 P HA -0.204 nan 4.420 nan 0.000 0.217 120 P C 1.193 178.117 177.300 -0.626 0.000 1.148 120 P CA 1.039 63.461 63.100 -1.129 0.000 0.828 120 P CB 0.223 31.538 31.700 -0.642 0.000 0.783 121 I N 0.403 120.758 120.570 -0.358 0.000 2.394 121 I HA -0.129 4.059 4.170 0.031 0.000 0.251 121 I C 1.845 177.849 176.117 -0.187 0.000 1.136 121 I CA 1.407 62.577 61.300 -0.217 0.000 1.425 121 I CB -1.422 36.492 38.000 -0.144 0.000 1.079 121 I HN 0.066 nan 8.210 nan 0.000 0.425 122 K N 0.810 121.088 120.400 -0.203 0.000 2.458 122 K HA 0.025 4.364 4.320 0.031 0.000 0.194 122 K C -0.494 176.037 176.600 -0.115 0.000 1.024 122 K CA 0.104 56.315 56.287 -0.128 0.000 1.108 122 K CB 0.127 32.573 32.500 -0.089 0.000 0.846 122 K HN 0.092 nan 8.250 nan 0.000 0.518 123 D N -0.172 120.109 120.400 -0.198 0.000 2.809 123 D HA -0.173 4.485 4.640 0.031 0.000 0.234 123 D C -0.743 175.599 176.300 0.071 0.000 1.111 123 D CA 0.607 54.560 54.000 -0.077 0.000 0.726 123 D CB -2.145 38.674 40.800 0.031 0.000 1.089 123 D HN 0.312 nan 8.370 nan 0.000 0.436 124 F N -2.095 117.814 119.950 -0.069 0.000 3.067 124 F HA -0.274 4.272 4.527 0.031 0.000 0.279 124 F C 0.685 176.436 175.800 -0.081 0.000 0.945 124 F CA 0.176 58.116 58.000 -0.101 0.000 0.948 124 F CB -0.969 37.959 39.000 -0.119 0.000 0.898 124 F HN 0.234 nan 8.300 nan 0.000 0.746 125 I N 1.034 121.618 120.570 0.024 0.000 2.428 125 I HA 0.148 4.337 4.170 0.031 0.000 0.289 125 I C 0.625 176.746 176.117 0.008 0.000 1.019 125 I CA -0.517 60.803 61.300 0.034 0.000 1.351 125 I CB 1.281 39.296 38.000 0.025 0.000 1.412 125 I HN -0.222 nan 8.210 nan 0.000 0.513 126 V N 7.310 127.242 119.914 0.030 0.000 2.446 126 V HA 0.019 4.158 4.120 0.031 0.000 0.276 126 V C 1.039 177.154 176.094 0.034 0.000 1.030 126 V CA -0.103 62.208 62.300 0.019 0.000 1.033 126 V CB 0.370 32.227 31.823 0.056 0.000 0.993 126 V HN 0.780 nan 8.190 nan 0.000 0.477 127 D N 2.421 122.827 120.400 0.009 0.000 2.440 127 D HA 0.050 4.708 4.640 0.031 0.000 0.216 127 D C 0.487 176.797 176.300 0.018 0.000 1.150 127 D CA -0.014 53.994 54.000 0.014 0.000 0.832 127 D CB 0.713 41.509 40.800 -0.007 0.000 0.992 127 D HN 0.598 nan 8.370 nan 0.000 0.502 128 T N -3.003 111.568 114.554 0.028 0.000 2.907 128 T HA 0.625 4.994 4.350 0.031 0.000 0.292 128 T C 0.490 175.219 174.700 0.048 0.000 1.043 128 T CA -0.151 61.970 62.100 0.036 0.000 1.003 128 T CB 2.456 71.352 68.868 0.047 0.000 1.084 128 T HN 0.412 nan 8.240 nan 0.000 0.483 129 G N 2.380 111.195 108.800 0.025 0.000 2.757 129 G HA2 -0.035 3.943 3.960 0.031 0.000 0.638 129 G HA3 -0.035 3.943 3.960 0.031 0.000 0.638 129 G C -2.409 172.406 174.900 -0.142 0.000 1.344 129 G CA -0.417 44.675 45.100 -0.013 0.000 0.855 129 G HN 0.664 nan 8.290 nan 0.000 0.537 130 P HA 0.124 nan 4.420 nan 0.000 0.225 130 P C 0.958 177.764 177.300 -0.825 0.000 1.148 130 P CA 1.247 63.935 63.100 -0.687 0.000 0.779 130 P CB -0.069 31.002 31.700 -1.048 0.000 0.780 131 F N -1.849 118.006 119.950 -0.159 0.000 2.735 131 F HA 0.442 4.989 4.527 0.033 0.000 0.304 131 F C 1.187 176.978 175.800 -0.015 0.000 1.119 131 F CA -0.944 56.908 58.000 -0.247 0.000 1.280 131 F CB -0.499 38.015 39.000 -0.811 0.000 0.994 131 F HN -0.218 nan 8.300 nan 0.000 0.520 132 A N 1.112 123.997 122.820 0.108 0.000 2.448 132 A HA 0.588 4.927 4.320 0.031 0.000 0.239 132 A C 0.754 178.436 177.584 0.163 0.000 1.080 132 A CA -0.077 52.030 52.037 0.116 0.000 0.779 132 A CB -0.030 19.004 19.000 0.058 0.000 1.026 132 A HN 0.375 nan 8.150 nan 0.000 0.499 133 A N 0.047 122.950 122.820 0.140 0.000 2.540 133 A HA 0.480 4.819 4.320 0.031 0.000 0.239 133 A C 1.602 179.247 177.584 0.102 0.000 1.061 133 A CA 0.929 53.047 52.037 0.135 0.000 0.758 133 A CB -0.693 18.363 19.000 0.094 0.000 0.991 133 A HN 2.740 nan 8.150 nan 0.000 0.502 134 G N 1.753 110.613 108.800 0.101 0.000 2.254 134 G HA2 -0.221 3.758 3.960 0.031 0.000 0.225 134 G HA3 -0.221 3.758 3.960 0.031 0.000 0.225 134 G C 0.997 175.945 174.900 0.080 0.000 1.003 134 G CA 0.534 45.676 45.100 0.070 0.000 0.622 134 G HN 0.765 nan 8.290 nan 0.000 0.507 135 R N -1.340 119.234 120.500 0.123 0.000 2.419 135 R HA 0.251 4.609 4.340 0.031 0.000 0.235 135 R C -0.001 176.459 176.300 0.267 0.000 0.899 135 R CA 0.148 56.327 56.100 0.133 0.000 1.048 135 R CB 0.891 31.236 30.300 0.074 0.000 1.182 135 R HN 0.384 nan 8.270 nan 0.000 0.544 136 W N 2.523 123.853 121.300 0.049 0.000 3.036 136 W HA 0.184 4.860 4.660 0.028 0.000 0.337 136 W C -1.007 175.553 176.519 0.068 0.000 1.055 136 W CA -0.508 56.885 57.345 0.080 0.000 1.248 136 W CB 1.415 30.988 29.460 0.188 0.000 1.335 136 W HN -0.131 nan 8.180 nan 0.000 0.446 137 T N 1.974 116.369 114.554 -0.265 0.000 2.882 137 T HA 0.678 5.047 4.350 0.031 0.000 0.287 137 T C 0.407 174.914 174.700 -0.322 0.000 1.014 137 T CA 0.121 62.093 62.100 -0.213 0.000 1.049 137 T CB 1.920 70.682 68.868 -0.178 0.000 1.001 137 T HN 0.458 nan 8.240 nan 0.000 0.525 138 T N -0.970 113.524 114.554 -0.099 0.000 2.887 138 T HA 0.744 5.113 4.350 0.031 0.000 0.292 138 T C -0.969 173.737 174.700 0.010 0.000 1.087 138 T CA -0.917 61.173 62.100 -0.016 0.000 1.009 138 T CB 1.336 70.274 68.868 0.117 0.000 1.203 138 T HN 0.620 nan 8.240 nan 0.000 0.518 139 I N 2.126 122.726 120.570 0.050 0.000 2.533 139 I HA 0.384 4.572 4.170 0.031 0.000 0.290 139 I C -0.741 175.418 176.117 0.069 0.000 1.056 139 I CA -0.460 60.868 61.300 0.048 0.000 1.057 139 I CB 2.171 40.196 38.000 0.042 0.000 1.240 139 I HN 0.945 nan 8.210 nan 0.000 0.423 140 D N 4.444 124.879 120.400 0.058 0.000 2.433 140 D HA 0.031 4.689 4.640 0.031 0.000 0.255 140 D C 0.864 177.202 176.300 0.062 0.000 1.226 140 D CA -0.301 53.736 54.000 0.062 0.000 1.015 140 D CB 0.468 41.298 40.800 0.049 0.000 1.091 140 D HN 0.635 nan 8.370 nan 0.000 0.527 141 E N -0.824 119.412 120.200 0.061 0.000 2.219 141 E HA -0.288 4.081 4.350 0.031 0.000 0.198 141 E C 1.516 178.146 176.600 0.050 0.000 0.998 141 E CA 1.192 57.627 56.400 0.059 0.000 0.818 141 E CB 0.051 29.780 29.700 0.050 0.000 0.741 141 E HN 0.496 nan 8.360 nan 0.000 0.477 142 Q N -1.353 118.473 119.800 0.043 0.000 2.432 142 Q HA 0.062 4.421 4.340 0.031 0.000 0.205 142 Q C 1.256 177.277 176.000 0.034 0.000 0.945 142 Q CA 0.544 56.369 55.803 0.036 0.000 0.924 142 Q CB 0.638 29.394 28.738 0.029 0.000 1.016 142 Q HN 0.462 nan 8.270 nan 0.000 0.503 143 G N 0.937 109.760 108.800 0.038 0.000 2.176 143 G HA2 -0.183 3.796 3.960 0.031 0.000 0.232 143 G HA3 -0.183 3.796 3.960 0.031 0.000 0.232 143 G C -0.189 174.725 174.900 0.023 0.000 0.986 143 G CA -0.264 44.855 45.100 0.033 0.000 0.643 143 G HN 0.215 nan 8.290 nan 0.000 0.522 144 N N 1.264 119.978 118.700 0.024 0.000 2.492 144 N HA 0.500 5.258 4.740 0.031 0.000 0.289 144 N C -2.778 172.743 175.510 0.018 0.000 1.133 144 N CA -1.452 51.608 53.050 0.017 0.000 0.961 144 N CB 1.191 39.688 38.487 0.018 0.000 1.186 144 N HN -0.002 nan 8.380 nan 0.000 0.493 145 P HA -0.018 nan 4.420 nan 0.000 0.265 145 P C 0.323 177.635 177.300 0.020 0.000 1.187 145 P CA 0.363 63.467 63.100 0.007 0.000 0.766 145 P CB 0.488 32.188 31.700 -0.001 0.000 0.820 146 S N 1.171 116.888 115.700 0.028 0.000 2.603 146 S HA 0.348 4.836 4.470 0.031 0.000 0.232 146 S C 1.429 176.057 174.600 0.047 0.000 1.016 146 S CA 0.342 58.567 58.200 0.042 0.000 0.976 146 S CB -0.275 62.959 63.200 0.057 0.000 0.921 146 S HN 0.687 nan 8.310 nan 0.000 0.516 147 G N 0.217 109.042 108.800 0.042 0.000 2.195 147 G HA2 0.248 4.227 3.960 0.031 0.000 0.246 147 G HA3 0.248 4.227 3.960 0.031 0.000 0.246 147 G C 0.634 175.577 174.900 0.071 0.000 0.984 147 G CA -0.235 44.894 45.100 0.049 0.000 0.633 147 G HN 1.937 nan 8.290 nan 0.000 0.525 148 G N -1.196 107.663 108.800 0.098 0.000 2.326 148 G HA2 0.423 4.401 3.960 0.031 0.000 0.478 148 G HA3 0.423 4.401 3.960 0.031 0.000 0.478 148 G C -0.560 174.443 174.900 0.171 0.000 1.551 148 G CA -0.227 44.960 45.100 0.143 0.000 0.946 148 G HN 1.064 nan 8.290 nan 0.000 0.671 149 L N 0.796 122.163 121.223 0.241 0.000 2.485 149 L HA 0.451 4.810 4.340 0.031 0.000 0.275 149 L C 0.409 177.364 176.870 0.142 0.000 1.207 149 L CA 0.217 55.194 54.840 0.228 0.000 0.855 149 L CB 0.508 42.729 42.059 0.270 0.000 1.114 149 L HN 0.616 nan 8.230 nan 0.000 0.485 150 K N 4.626 125.096 120.400 0.117 0.000 2.435 150 K HA 0.672 5.011 4.320 0.031 0.000 0.251 150 K C -1.319 175.293 176.600 0.020 0.000 0.954 150 K CA -0.866 55.464 56.287 0.072 0.000 0.820 150 K CB 2.553 35.102 32.500 0.082 0.000 1.292 150 K HN 0.543 nan 8.250 nan 0.000 0.436 151 R N 0.880 121.337 120.500 -0.072 0.000 2.643 151 R HA 0.285 4.643 4.340 0.031 0.000 0.269 151 R C -1.264 174.822 176.300 -0.358 0.000 1.037 151 R CA -0.753 55.207 56.100 -0.233 0.000 0.894 151 R CB 2.040 32.088 30.300 -0.420 0.000 1.238 151 R HN 0.686 nan 8.270 nan 0.000 0.459 152 N N 2.627 121.059 118.700 -0.447 0.000 2.722 152 N HA 0.176 4.934 4.740 0.031 0.000 0.242 152 N C -1.154 174.059 175.510 -0.495 0.000 1.398 152 N CA -0.273 52.465 53.050 -0.519 0.000 0.755 152 N CB 0.476 38.535 38.487 -0.713 0.000 1.268 152 N HN 0.236 nan 8.380 nan 0.000 0.522 153 F N 1.501 121.054 119.950 -0.660 0.000 2.549 153 F HA 0.098 4.643 4.527 0.030 0.000 0.400 153 F C 1.917 177.058 175.800 -1.099 0.000 1.011 153 F CA 0.734 58.009 58.000 -1.208 0.000 1.148 153 F CB -0.483 37.762 39.000 -1.260 0.000 0.993 153 F HN 0.531 nan 8.300 nan 0.000 0.540 154 G N 2.571 110.636 108.800 -1.225 0.000 2.390 154 G HA2 -0.179 3.799 3.960 0.031 0.000 0.299 154 G HA3 -0.179 3.799 3.960 0.031 0.000 0.299 154 G C 1.041 175.783 174.900 -0.263 0.000 1.002 154 G CA 0.442 45.177 45.100 -0.609 0.000 0.979 154 G HN 1.126 nan 8.290 nan 0.000 0.513 155 A N -1.137 121.513 122.820 -0.284 0.000 2.072 155 A HA 0.422 4.760 4.320 0.031 0.000 0.216 155 A C 1.512 179.008 177.584 -0.148 0.000 1.156 155 A CA 1.696 53.602 52.037 -0.218 0.000 0.701 155 A CB 0.182 18.985 19.000 -0.329 0.000 0.816 155 A HN 0.630 nan 8.150 nan 0.000 0.458 156 T N 0.012 114.490 114.554 -0.127 0.000 2.884 156 T HA 0.185 4.553 4.350 0.031 0.000 0.298 156 T C 1.207 175.883 174.700 -0.040 0.000 0.998 156 T CA -0.071 61.982 62.100 -0.079 0.000 1.124 156 T CB 1.203 70.030 68.868 -0.067 0.000 0.931 156 T HN 0.466 nan 8.240 nan 0.000 0.531 157 K N 2.812 123.193 120.400 -0.031 0.000 2.209 157 K HA -0.090 4.248 4.320 0.031 0.000 0.204 157 K C 1.803 178.399 176.600 -0.007 0.000 1.048 157 K CA 1.513 57.791 56.287 -0.015 0.000 0.940 157 K CB 0.119 32.610 32.500 -0.015 0.000 0.729 157 K HN 0.632 nan 8.250 nan 0.000 0.451 158 E N -0.667 119.526 120.200 -0.012 0.000 2.216 158 E HA 0.012 4.380 4.350 0.031 0.000 0.192 158 E C -0.313 176.286 176.600 -0.002 0.000 0.988 158 E CA 0.678 57.072 56.400 -0.010 0.000 0.834 158 E CB 0.363 30.053 29.700 -0.017 0.000 0.772 158 E HN 0.360 nan 8.360 nan 0.000 0.479 159 A N 0.691 123.520 122.820 0.015 0.000 3.370 159 A HA 0.260 4.599 4.320 0.031 0.000 0.295 159 A C -2.186 175.484 177.584 0.144 0.000 1.030 159 A CA -0.886 51.186 52.037 0.058 0.000 0.883 159 A CB 0.502 19.534 19.000 0.053 0.000 1.191 159 A HN 0.043 nan 8.150 nan 0.000 0.507 160 P HA 0.019 nan 4.420 nan 0.000 0.236 160 P C 0.577 178.080 177.300 0.338 0.000 1.177 160 P CA 1.102 64.301 63.100 0.165 0.000 0.773 160 P CB 0.427 32.178 31.700 0.086 0.000 0.878 161 T N -0.774 113.943 114.554 0.270 0.000 2.903 161 T HA 0.478 4.846 4.350 0.031 0.000 0.299 161 T C -0.584 174.019 174.700 -0.161 0.000 1.093 161 T CA -0.826 61.346 62.100 0.119 0.000 1.002 161 T CB 0.831 69.721 68.868 0.037 0.000 1.127 161 T HN -0.226 nan 8.240 nan 0.000 0.488 162 L N 4.740 125.658 121.223 -0.509 0.000 2.452 162 L HA 0.395 4.754 4.340 0.031 0.000 0.267 162 L C -1.591 175.079 176.870 -0.333 0.000 1.188 162 L CA -1.917 52.546 54.840 -0.629 0.000 0.821 162 L CB 0.625 42.233 42.059 -0.753 0.000 1.102 162 L HN 0.562 nan 8.230 nan 0.000 0.470 163 P HA 0.059 nan 4.420 nan 0.000 0.269 163 P C -0.643 176.647 177.300 -0.017 0.000 1.215 163 P CA -0.285 62.713 63.100 -0.171 0.000 0.780 163 P CB 0.572 32.114 31.700 -0.263 0.000 0.898 164 T N -1.817 112.743 114.554 0.010 0.000 2.936 164 T HA 0.343 4.712 4.350 0.031 0.000 0.282 164 T C 1.305 176.033 174.700 0.048 0.000 1.003 164 T CA -0.819 61.294 62.100 0.022 0.000 1.005 164 T CB 1.474 70.343 68.868 0.002 0.000 1.097 164 T HN 0.335 nan 8.240 nan 0.000 0.532 165 R N 0.103 120.614 120.500 0.020 0.000 2.091 165 R HA -0.146 4.213 4.340 0.031 0.000 0.238 165 R C 1.449 177.767 176.300 0.029 0.000 1.136 165 R CA 1.986 58.093 56.100 0.010 0.000 0.959 165 R CB -0.544 29.753 30.300 -0.005 0.000 0.856 165 R HN 0.709 nan 8.270 nan 0.000 0.437 166 D N 0.518 120.934 120.400 0.027 0.000 2.123 166 D HA -0.156 4.502 4.640 0.031 0.000 0.196 166 D C 1.389 177.717 176.300 0.046 0.000 0.992 166 D CA 1.287 55.306 54.000 0.032 0.000 0.833 166 D CB -0.315 40.499 40.800 0.023 0.000 0.954 166 D HN 0.279 nan 8.370 nan 0.000 0.455 167 D N -0.073 120.355 120.400 0.047 0.000 2.117 167 D HA -0.100 4.558 4.640 0.031 0.000 0.197 167 D C 2.297 178.651 176.300 0.091 0.000 0.987 167 D CA 0.486 54.518 54.000 0.054 0.000 0.829 167 D CB -0.192 40.631 40.800 0.037 0.000 0.961 167 D HN 0.113 nan 8.370 nan 0.000 0.460 168 V N 1.025 121.005 119.914 0.111 0.000 2.270 168 V HA -0.209 3.930 4.120 0.031 0.000 0.245 168 V C 2.542 178.721 176.094 0.141 0.000 1.043 168 V CA 0.975 63.356 62.300 0.135 0.000 1.014 168 V CB -0.434 31.438 31.823 0.082 0.000 0.645 168 V HN 0.103 nan 8.190 nan 0.000 0.447 169 L N 0.753 122.035 121.223 0.099 0.000 2.043 169 L HA -0.182 4.176 4.340 0.031 0.000 0.212 169 L C 2.295 179.243 176.870 0.129 0.000 1.075 169 L CA 1.826 56.726 54.840 0.100 0.000 0.752 169 L CB -1.321 40.775 42.059 0.062 0.000 0.891 169 L HN 0.379 nan 8.230 nan 0.000 0.432 170 N N -0.645 118.124 118.700 0.115 0.000 2.188 170 N HA -0.113 4.645 4.740 0.031 0.000 0.184 170 N C 1.820 177.434 175.510 0.173 0.000 1.018 170 N CA 1.402 54.523 53.050 0.119 0.000 0.858 170 N CB -0.159 38.377 38.487 0.082 0.000 0.989 170 N HN 0.380 nan 8.380 nan 0.000 0.426 171 A N 1.365 124.304 122.820 0.198 0.000 1.933 171 A HA -0.037 4.302 4.320 0.031 0.000 0.218 171 A C 2.319 180.203 177.584 0.501 0.000 1.175 171 A CA 0.816 53.023 52.037 0.282 0.000 0.628 171 A CB -0.693 18.439 19.000 0.220 0.000 0.814 171 A HN 0.211 nan 8.150 nan 0.000 0.444 172 L N -0.907 120.589 121.223 0.455 0.000 2.265 172 L HA -0.157 4.201 4.340 0.031 0.000 0.215 172 L C 2.231 179.406 176.870 0.508 0.000 1.117 172 L CA 1.233 56.383 54.840 0.516 0.000 0.782 172 L CB -0.296 41.950 42.059 0.313 0.000 0.914 172 L HN 0.368 nan 8.230 nan 0.000 0.441 173 K N -0.209 120.406 120.400 0.358 0.000 2.366 173 K HA 0.032 4.370 4.320 0.031 0.000 0.198 173 K C 0.523 177.313 176.600 0.317 0.000 1.044 173 K CA 0.097 56.565 56.287 0.302 0.000 0.973 173 K CB 0.187 32.797 32.500 0.184 0.000 0.767 173 K HN 0.093 nan 8.250 nan 0.000 0.475 174 I N 2.024 122.803 120.570 0.348 0.000 2.775 174 I HA -0.106 4.082 4.170 0.031 0.000 0.290 174 I C 1.358 177.586 176.117 0.185 0.000 1.203 174 I CA 0.927 62.391 61.300 0.273 0.000 1.433 174 I CB 0.664 38.844 38.000 0.300 0.000 1.354 174 I HN 0.087 nan 8.210 nan 0.000 0.579 175 T N 4.424 119.035 114.554 0.095 0.000 3.009 175 T HA 0.002 4.370 4.350 0.031 0.000 0.258 175 T C 0.883 175.679 174.700 0.160 0.000 1.063 175 T CA 0.553 62.647 62.100 -0.010 0.000 1.139 175 T CB 0.097 68.997 68.868 0.053 0.000 0.890 175 T HN 0.461 nan 8.240 nan 0.000 0.471 176 Q N 0.246 120.180 119.800 0.224 0.000 2.241 176 Q HA 0.291 4.649 4.340 0.031 0.000 0.254 176 Q C 0.259 176.433 176.000 0.290 0.000 0.917 176 Q CA -0.416 55.549 55.803 0.270 0.000 0.919 176 Q CB 1.363 30.191 28.738 0.150 0.000 1.237 176 Q HN 0.376 nan 8.270 nan 0.000 0.434 177 Y N 1.970 122.417 120.300 0.245 0.000 2.114 177 Y HA -0.191 4.387 4.550 0.046 0.000 0.284 177 Y C 0.312 176.207 175.900 -0.008 0.000 1.143 177 Y CA 1.913 59.999 58.100 -0.023 0.000 1.135 177 Y CB 0.606 39.133 38.460 0.112 0.000 0.980 177 Y HN 0.607 nan 8.280 nan 0.000 0.499 178 D N -1.921 118.583 120.400 0.173 0.000 2.643 178 D HA 0.319 4.977 4.640 0.031 0.000 0.283 178 D C -1.510 174.886 176.300 0.161 0.000 1.242 178 D CA 0.298 54.371 54.000 0.122 0.000 0.863 178 D CB 1.822 42.812 40.800 0.316 0.000 1.382 178 D HN 0.132 nan 8.370 nan 0.000 0.444 179 T N -1.814 112.646 114.554 -0.157 0.000 2.894 179 T HA 0.667 5.035 4.350 0.031 0.000 0.309 179 T C -2.941 170.973 174.700 -1.311 0.000 1.208 179 T CA -1.475 60.259 62.100 -0.610 0.000 1.016 179 T CB 2.171 70.847 68.868 -0.319 0.000 1.192 179 T HN 0.144 nan 8.240 nan 0.000 0.491 180 P HA 0.230 nan 4.420 nan 0.000 0.271 180 P C -1.936 174.917 177.300 -0.745 0.000 1.233 180 P CA -1.250 60.821 63.100 -1.715 0.000 0.789 180 P CB -0.089 31.018 31.700 -0.990 0.000 0.951 181 P HA -0.055 nan 4.420 nan 0.000 0.252 181 P C -0.656 176.512 177.300 -0.220 0.000 1.265 181 P CA 0.154 63.032 63.100 -0.370 0.000 0.775 181 P CB -0.719 30.898 31.700 -0.138 0.000 1.128 182 W N 0.614 121.898 121.300 -0.027 0.000 5.158 182 W HA -0.197 4.489 4.660 0.042 0.000 0.393 182 W C -0.259 176.234 176.519 -0.042 0.000 1.508 182 W CA 0.565 57.896 57.345 -0.024 0.000 0.901 182 W CB -2.900 26.565 29.460 0.009 0.000 2.676 182 W HN 0.265 nan 8.180 nan 0.000 1.392 183 D N -2.910 117.503 120.400 0.023 0.000 2.838 183 D HA 0.326 4.984 4.640 0.031 0.000 0.334 183 D C 0.859 177.059 176.300 -0.166 0.000 1.315 183 D CA -0.732 53.235 54.000 -0.055 0.000 0.917 183 D CB -0.362 40.396 40.800 -0.071 0.000 1.435 183 D HN -0.051 nan 8.370 nan 0.000 0.517 184 M N -0.272 119.139 119.600 -0.314 0.000 2.255 184 M HA -0.140 4.358 4.480 0.031 0.000 0.259 184 M C 1.517 177.664 176.300 -0.255 0.000 1.071 184 M CA 2.478 57.476 55.300 -0.502 0.000 1.074 184 M CB -0.605 31.547 32.600 -0.746 0.000 1.384 184 M HN 0.687 nan 8.290 nan 0.000 0.415 185 T N -3.452 110.989 114.554 -0.187 0.000 3.129 185 T HA 0.128 4.497 4.350 0.031 0.000 0.251 185 T C 0.706 175.332 174.700 -0.123 0.000 1.117 185 T CA -0.220 61.800 62.100 -0.132 0.000 1.034 185 T CB -0.227 68.568 68.868 -0.122 0.000 0.968 185 T HN 0.105 nan 8.240 nan 0.000 0.526 186 S N 2.727 118.344 115.700 -0.138 0.000 2.558 186 S HA 0.123 4.612 4.470 0.031 0.000 0.293 186 S C 0.160 174.690 174.600 -0.117 0.000 1.292 186 S CA -0.238 57.869 58.200 -0.156 0.000 1.063 186 S CB 0.297 63.402 63.200 -0.159 0.000 0.831 186 S HN 0.440 nan 8.310 nan 0.000 0.499 187 Q N 1.843 121.572 119.800 -0.118 0.000 2.257 187 Q HA 0.352 4.711 4.340 0.031 0.000 0.262 187 Q C 0.117 176.076 176.000 -0.068 0.000 0.997 187 Q CA -0.756 54.999 55.803 -0.080 0.000 0.873 187 Q CB 0.609 29.305 28.738 -0.069 0.000 1.312 187 Q HN 0.689 nan 8.270 nan 0.000 0.450 188 N N -0.082 118.596 118.700 -0.037 0.000 2.714 188 N HA -0.184 4.574 4.740 0.031 0.000 0.252 188 N C -1.117 174.386 175.510 -0.011 0.000 1.014 188 N CA 1.109 54.154 53.050 -0.008 0.000 0.735 188 N CB -0.735 37.753 38.487 0.001 0.000 0.924 188 N HN 0.413 nan 8.380 nan 0.000 0.540 189 S N -0.533 115.139 115.700 -0.047 0.000 2.530 189 S HA 0.421 4.910 4.470 0.031 0.000 0.322 189 S C 0.795 175.312 174.600 -0.138 0.000 1.085 189 S CA -0.860 57.287 58.200 -0.089 0.000 1.096 189 S CB 0.402 63.525 63.200 -0.130 0.000 0.988 189 S HN 0.277 nan 8.310 nan 0.000 0.466 190 F N 6.288 126.039 119.950 -0.332 0.000 2.126 190 F HA -0.017 4.520 4.527 0.016 0.000 0.299 190 F C 2.354 177.848 175.800 -0.510 0.000 1.096 190 F CA 1.736 59.452 58.000 -0.474 0.000 1.255 190 F CB -0.177 38.239 39.000 -0.975 0.000 0.997 190 F HN 0.645 nan 8.300 nan 0.000 0.479 191 R N 0.950 120.948 120.500 -0.838 0.000 2.083 191 R HA -0.238 4.121 4.340 0.031 0.000 0.237 191 R C 1.967 177.983 176.300 -0.472 0.000 1.137 191 R CA 2.054 57.668 56.100 -0.810 0.000 0.951 191 R CB -1.418 28.381 30.300 -0.835 0.000 0.851 191 R HN 0.376 nan 8.270 nan 0.000 0.434 192 N N 0.289 118.802 118.700 -0.312 0.000 2.331 192 N HA -0.105 4.654 4.740 0.031 0.000 0.180 192 N C 1.755 177.161 175.510 -0.175 0.000 1.019 192 N CA 0.895 53.852 53.050 -0.155 0.000 0.881 192 N CB 0.054 38.494 38.487 -0.078 0.000 0.972 192 N HN 0.231 nan 8.380 nan 0.000 0.435 193 Q N 0.235 119.887 119.800 -0.247 0.000 2.016 193 Q HA -0.082 4.276 4.340 0.031 0.000 0.200 193 Q C 2.027 177.866 176.000 -0.269 0.000 0.978 193 Q CA 0.748 56.428 55.803 -0.206 0.000 0.833 193 Q CB -0.545 28.099 28.738 -0.156 0.000 0.895 193 Q HN 0.430 nan 8.270 nan 0.000 0.427 194 L N 0.904 121.851 121.223 -0.460 0.000 2.083 194 L HA -0.212 4.146 4.340 0.031 0.000 0.209 194 L C 2.318 179.044 176.870 -0.240 0.000 1.083 194 L CA 1.506 56.115 54.840 -0.386 0.000 0.752 194 L CB -0.287 41.348 42.059 -0.706 0.000 0.899 194 L HN 0.355 nan 8.230 nan 0.000 0.433 195 E N -0.473 119.523 120.200 -0.339 0.000 2.153 195 E HA -0.177 4.191 4.350 0.031 0.000 0.194 195 E C 1.204 177.544 176.600 -0.434 0.000 0.988 195 E CA 1.102 57.177 56.400 -0.542 0.000 0.811 195 E CB 0.041 29.247 29.700 -0.823 0.000 0.746 195 E HN 0.638 nan 8.360 nan 0.000 0.466 196 G N -1.089 107.473 108.800 -0.396 0.000 2.148 196 G HA2 -0.196 3.783 3.960 0.031 0.000 0.157 196 G HA3 -0.196 3.783 3.960 0.031 0.000 0.157 196 G C 0.334 174.954 174.900 -0.466 0.000 1.012 196 G CA 0.117 44.975 45.100 -0.404 0.000 0.677 196 G HN 0.255 nan 8.290 nan 0.000 0.506 197 F N 0.776 120.643 119.950 -0.139 0.000 2.664 197 F HA 0.396 4.939 4.527 0.025 0.000 0.296 197 F C 1.533 177.275 175.800 -0.097 0.000 1.125 197 F CA -0.428 57.503 58.000 -0.116 0.000 1.444 197 F CB 0.289 39.211 39.000 -0.130 0.000 1.114 197 F HN 0.090 nan 8.300 nan 0.000 0.576 198 I N 2.127 122.718 120.570 0.035 0.000 2.389 198 I HA -0.002 4.186 4.170 0.031 0.000 0.295 198 I C -0.011 176.100 176.117 -0.010 0.000 1.117 198 I CA 0.183 61.486 61.300 0.006 0.000 1.317 198 I CB -1.392 36.596 38.000 -0.020 0.000 1.431 198 I HN 0.277 nan 8.210 nan 0.000 0.521 199 N N 3.175 121.876 118.700 0.003 0.000 2.780 199 N HA -0.140 4.618 4.740 0.031 0.000 0.248 199 N C 0.698 176.197 175.510 -0.019 0.000 1.102 199 N CA 0.863 53.909 53.050 -0.007 0.000 0.697 199 N CB -1.433 37.045 38.487 -0.015 0.000 1.028 199 N HN 0.864 nan 8.380 nan 0.000 0.554 200 G N 0.575 109.371 108.800 -0.006 0.000 2.568 200 G HA2 0.266 4.244 3.960 0.031 0.000 0.231 200 G HA3 0.266 4.244 3.960 0.031 0.000 0.231 200 G C -1.828 173.047 174.900 -0.042 0.000 1.261 200 G CA -0.471 44.602 45.100 -0.044 0.000 0.855 200 G HN 0.207 nan 8.290 nan 0.000 0.576 201 P HA 0.305 nan 4.420 nan 0.000 0.297 201 P C -0.978 176.231 177.300 -0.150 0.000 1.319 201 P CA -0.386 62.633 63.100 -0.137 0.000 0.810 201 P CB 1.878 33.505 31.700 -0.122 0.000 0.947 202 Q N 2.129 121.812 119.800 -0.196 0.000 2.399 202 Q HA 0.482 4.840 4.340 0.031 0.000 0.276 202 Q C 1.078 176.936 176.000 -0.237 0.000 1.098 202 Q CA -1.043 54.651 55.803 -0.183 0.000 0.827 202 Q CB 2.080 30.738 28.738 -0.133 0.000 1.386 202 Q HN 0.424 nan 8.270 nan 0.000 0.443 203 L N 0.084 121.154 121.223 -0.255 0.000 6.223 203 L HA -0.475 3.883 4.340 0.031 0.000 0.053 203 L C 1.939 178.533 176.870 -0.461 0.000 2.244 203 L CA 1.588 56.232 54.840 -0.327 0.000 1.647 203 L CB -1.296 40.687 42.059 -0.127 0.000 2.769 203 L HN 0.942 nan 8.230 nan 0.000 1.016 204 H N 0.663 119.530 119.070 -0.338 0.000 2.255 204 H HA -0.211 4.369 4.556 0.040 0.000 0.290 204 H C 1.795 177.090 175.328 -0.056 0.000 1.087 204 H CA 2.880 58.852 56.048 -0.127 0.000 1.213 204 H CB -0.438 29.283 29.762 -0.068 0.000 1.349 204 H HN 0.538 nan 8.280 nan 0.000 0.487 205 N N 0.078 118.615 118.700 -0.272 0.000 2.132 205 N HA -0.205 4.553 4.740 0.031 0.000 0.191 205 N C 2.383 177.740 175.510 -0.255 0.000 1.015 205 N CA 1.034 53.890 53.050 -0.324 0.000 0.864 205 N CB -0.162 38.064 38.487 -0.435 0.000 1.006 205 N HN 0.405 nan 8.380 nan 0.000 0.430 206 R N 1.020 121.344 120.500 -0.294 0.000 2.090 206 R HA -0.046 4.313 4.340 0.031 0.000 0.228 206 R C 1.940 178.073 176.300 -0.278 0.000 1.110 206 R CA 0.759 56.710 56.100 -0.249 0.000 0.973 206 R CB -0.015 30.121 30.300 -0.272 0.000 0.869 206 R HN 0.025 nan 8.270 nan 0.000 0.440 207 V N 0.715 120.295 119.914 -0.556 0.000 2.343 207 V HA -0.254 3.884 4.120 0.031 0.000 0.247 207 V C 2.252 178.149 176.094 -0.328 0.000 1.051 207 V CA 1.784 63.662 62.300 -0.704 0.000 1.036 207 V CB -0.751 30.113 31.823 -1.599 0.000 0.654 207 V HN 0.445 nan 8.190 nan 0.000 0.451 208 H N 0.364 119.242 119.070 -0.320 0.000 2.290 208 H HA -0.102 4.471 4.556 0.027 0.000 0.298 208 H C 2.637 177.959 175.328 -0.009 0.000 1.087 208 H CA 1.748 57.735 56.048 -0.101 0.000 1.291 208 H CB -0.098 29.583 29.762 -0.134 0.000 1.369 208 H HN 0.241 nan 8.280 nan 0.000 0.492 209 R N -0.035 120.516 120.500 0.086 0.000 2.092 209 R HA -0.148 4.210 4.340 0.031 0.000 0.231 209 R C 2.248 178.600 176.300 0.086 0.000 1.119 209 R CA 0.684 56.818 56.100 0.056 0.000 0.970 209 R CB -1.136 29.166 30.300 0.004 0.000 0.864 209 R HN 0.449 nan 8.270 nan 0.000 0.440 210 W N 1.026 122.285 121.300 -0.069 0.000 2.355 210 W HA -0.190 4.488 4.660 0.030 0.000 0.309 210 W C 1.917 178.479 176.519 0.071 0.000 1.206 210 W CA 1.306 58.632 57.345 -0.032 0.000 1.284 210 W CB -0.204 29.204 29.460 -0.086 0.000 1.145 210 W HN -0.204 nan 8.180 nan 0.000 0.502 211 V N 1.200 121.328 119.914 0.357 0.000 2.407 211 V HA -0.027 4.111 4.120 0.031 0.000 0.248 211 V C 1.700 177.846 176.094 0.086 0.000 1.055 211 V CA 1.690 64.185 62.300 0.324 0.000 1.049 211 V CB -1.709 30.381 31.823 0.444 0.000 0.662 211 V HN 0.563 nan 8.190 nan 0.000 0.455 212 G N -1.136 107.693 108.800 0.049 0.000 2.645 212 G HA2 0.250 4.228 3.960 0.031 0.000 0.239 212 G HA3 0.250 4.228 3.960 0.031 0.000 0.239 212 G C 0.592 175.500 174.900 0.014 0.000 1.331 212 G CA -0.335 44.744 45.100 -0.034 0.000 0.890 212 G HN 1.743 nan 8.290 nan 0.000 0.572 213 G N -1.776 107.004 108.800 -0.033 0.000 2.574 213 G HA2 -0.109 3.870 3.960 0.031 0.000 0.282 213 G HA3 -0.109 3.870 3.960 0.031 0.000 0.282 213 G C 0.924 175.874 174.900 0.084 0.000 1.257 213 G CA 1.475 46.588 45.100 0.022 0.000 0.956 213 G HN 1.744 nan 8.290 nan 0.000 0.560 214 Q N -0.882 118.994 119.800 0.127 0.000 2.234 214 Q HA 0.121 4.479 4.340 0.031 0.000 0.206 214 Q C 2.882 179.008 176.000 0.210 0.000 0.980 214 Q CA 1.914 57.813 55.803 0.160 0.000 0.869 214 Q CB -0.125 28.725 28.738 0.188 0.000 0.912 214 Q HN 0.503 nan 8.270 nan 0.000 0.436 215 M N -0.973 118.778 119.600 0.251 0.000 2.374 215 M HA -0.027 4.471 4.480 0.031 0.000 0.264 215 M C 1.786 178.291 176.300 0.342 0.000 1.067 215 M CA 1.198 56.719 55.300 0.369 0.000 1.103 215 M CB -0.739 32.080 32.600 0.364 0.000 1.402 215 M HN 0.361 nan 8.290 nan 0.000 0.444 216 G N -0.138 108.777 108.800 0.191 0.000 2.572 216 G HA2 0.148 4.127 3.960 0.031 0.000 0.216 216 G HA3 0.148 4.127 3.960 0.031 0.000 0.216 216 G C 0.544 175.486 174.900 0.070 0.000 1.133 216 G CA 0.478 45.649 45.100 0.118 0.000 0.791 216 G HN 0.399 nan 8.290 nan 0.000 0.538 217 V N -2.432 117.534 119.914 0.087 0.000 2.680 217 V HA 0.550 4.688 4.120 0.031 0.000 0.309 217 V C 1.256 177.398 176.094 0.080 0.000 1.052 217 V CA -0.847 61.484 62.300 0.052 0.000 0.908 217 V CB 1.572 33.424 31.823 0.048 0.000 1.001 217 V HN -0.098 nan 8.190 nan 0.000 0.431 218 V N 3.434 123.362 119.914 0.024 0.000 2.252 218 V HA -0.106 4.032 4.120 0.031 0.000 0.249 218 V C 0.131 176.332 176.094 0.180 0.000 1.056 218 V CA 3.080 65.415 62.300 0.059 0.000 1.022 218 V CB -1.463 30.250 31.823 -0.182 0.000 0.641 218 V HN 0.966 nan 8.190 nan 0.000 0.445 219 P HA -0.120 nan 4.420 nan 0.000 0.223 219 P C 1.192 178.586 177.300 0.158 0.000 1.144 219 P CA 2.214 65.383 63.100 0.115 0.000 0.783 219 P CB -0.158 31.581 31.700 0.064 0.000 0.771 220 T N -5.765 108.883 114.554 0.157 0.000 2.975 220 T HA 0.476 4.844 4.350 0.031 0.000 0.261 220 T C 1.873 176.668 174.700 0.159 0.000 0.984 220 T CA 0.476 62.666 62.100 0.151 0.000 0.911 220 T CB -0.479 68.469 68.868 0.133 0.000 1.127 220 T HN -0.042 nan 8.240 nan 0.000 0.514 221 A N 3.376 126.304 122.820 0.180 0.000 1.894 221 A HA -0.083 4.255 4.320 0.031 0.000 0.220 221 A C 0.068 177.722 177.584 0.116 0.000 1.237 221 A CA 2.091 54.275 52.037 0.244 0.000 0.660 221 A CB -1.965 17.294 19.000 0.431 0.000 0.835 221 A HN 0.491 nan 8.150 nan 0.000 0.461 222 P HA -0.132 nan 4.420 nan 0.000 0.224 222 P C 0.963 178.401 177.300 0.231 0.000 1.142 222 P CA 1.099 63.927 63.100 -0.454 0.000 0.778 222 P CB -0.282 31.052 31.700 -0.609 0.000 0.764 223 N N -0.622 118.256 118.700 0.297 0.000 2.272 223 N HA -0.125 4.634 4.740 0.031 0.000 0.185 223 N C 0.515 176.375 175.510 0.583 0.000 1.014 223 N CA 1.103 54.440 53.050 0.478 0.000 0.870 223 N CB -0.421 38.267 38.487 0.335 0.000 0.975 223 N HN 0.211 nan 8.380 nan 0.000 0.433 224 D N 0.289 120.936 120.400 0.413 0.000 2.317 224 D HA 0.158 4.816 4.640 0.031 0.000 0.234 224 D C -1.793 174.681 176.300 0.290 0.000 1.112 224 D CA -2.213 51.955 54.000 0.280 0.000 0.840 224 D CB 1.734 42.709 40.800 0.292 0.000 1.078 224 D HN -0.063 nan 8.370 nan 0.000 0.486 225 P HA -0.177 nan 4.420 nan 0.000 0.217 225 P C 1.504 178.975 177.300 0.284 0.000 1.148 225 P CA 0.454 63.592 63.100 0.063 0.000 0.834 225 P CB 0.387 31.594 31.700 -0.823 0.000 0.783 226 V N -1.213 118.794 119.914 0.155 0.000 2.867 226 V HA -0.222 3.916 4.120 0.031 0.000 0.260 226 V C 1.892 178.211 176.094 0.374 0.000 1.099 226 V CA 1.260 63.672 62.300 0.186 0.000 1.122 226 V CB -1.337 30.552 31.823 0.109 0.000 0.708 226 V HN 0.002 nan 8.190 nan 0.000 0.490 227 F N 0.795 120.897 119.950 0.254 0.000 2.120 227 F HA -0.223 4.318 4.527 0.023 0.000 0.300 227 F C 1.724 177.605 175.800 0.134 0.000 1.095 227 F CA 2.225 60.341 58.000 0.192 0.000 1.249 227 F CB -0.465 38.527 39.000 -0.013 0.000 0.995 227 F HN 0.297 nan 8.300 nan 0.000 0.480 228 F N -0.494 119.771 119.950 0.525 0.000 2.259 228 F HA -0.112 4.429 4.527 0.024 0.000 0.298 228 F C 1.930 177.924 175.800 0.323 0.000 1.088 228 F CA 0.501 58.732 58.000 0.385 0.000 1.358 228 F CB -0.794 38.326 39.000 0.199 0.000 1.040 228 F HN -0.042 nan 8.300 nan 0.000 0.505 229 L N -0.668 120.824 121.223 0.448 0.000 2.109 229 L HA -0.178 4.180 4.340 0.031 0.000 0.207 229 L C 2.420 179.569 176.870 0.465 0.000 1.086 229 L CA 1.630 56.691 54.840 0.368 0.000 0.760 229 L CB -1.504 40.696 42.059 0.236 0.000 0.910 229 L HN 0.273 nan 8.230 nan 0.000 0.437 230 H N -1.170 118.108 119.070 0.347 0.000 2.256 230 H HA -0.181 4.398 4.556 0.038 0.000 0.299 230 H C 2.052 177.441 175.328 0.101 0.000 1.071 230 H CA 1.667 57.887 56.048 0.288 0.000 1.280 230 H CB 0.098 29.869 29.762 0.015 0.000 1.370 230 H HN 0.345 nan 8.280 nan 0.000 0.490 231 H N -0.141 118.852 119.070 -0.129 0.000 2.518 231 H HA -0.050 4.523 4.556 0.028 0.000 0.289 231 H C 2.143 177.510 175.328 0.065 0.000 1.051 231 H CA 0.836 56.766 56.048 -0.197 0.000 1.280 231 H CB 0.031 29.616 29.762 -0.294 0.000 1.380 231 H HN 0.529 nan 8.280 nan 0.000 0.566 232 A N 0.863 123.842 122.820 0.265 0.000 1.929 232 A HA -0.160 4.179 4.320 0.031 0.000 0.216 232 A C 2.337 180.000 177.584 0.132 0.000 1.176 232 A CA 1.427 53.650 52.037 0.311 0.000 0.628 232 A CB -0.293 18.948 19.000 0.402 0.000 0.816 232 A HN 0.335 nan 8.150 nan 0.000 0.444 233 N N -0.143 118.602 118.700 0.075 0.000 2.216 233 N HA -0.100 4.659 4.740 0.031 0.000 0.183 233 N C 1.433 176.823 175.510 -0.201 0.000 1.017 233 N CA 1.504 54.432 53.050 -0.204 0.000 0.861 233 N CB -0.195 38.096 38.487 -0.326 0.000 0.986 233 N HN 0.128 nan 8.380 nan 0.000 0.428 234 V N 0.343 120.247 119.914 -0.017 0.000 2.343 234 V HA -0.184 3.955 4.120 0.031 0.000 0.247 234 V C 1.842 177.995 176.094 0.098 0.000 1.051 234 V CA 2.049 64.372 62.300 0.039 0.000 1.036 234 V CB -0.648 31.099 31.823 -0.126 0.000 0.654 234 V HN 0.393 nan 8.190 nan 0.000 0.451 235 D N -0.131 120.346 120.400 0.127 0.000 2.117 235 D HA -0.206 4.452 4.640 0.031 0.000 0.198 235 D C 2.361 178.728 176.300 0.112 0.000 0.982 235 D CA 1.342 55.524 54.000 0.302 0.000 0.828 235 D CB -0.155 40.883 40.800 0.396 0.000 0.967 235 D HN 0.264 nan 8.370 nan 0.000 0.464 236 R N 0.098 120.366 120.500 -0.387 0.000 2.081 236 R HA -0.116 4.243 4.340 0.031 0.000 0.235 236 R C 2.059 178.151 176.300 -0.347 0.000 1.131 236 R CA 1.149 56.680 56.100 -0.948 0.000 0.960 236 R CB -0.218 29.128 30.300 -1.591 0.000 0.856 236 R HN 0.217 nan 8.270 nan 0.000 0.436 237 I N 0.023 120.503 120.570 -0.151 0.000 2.286 237 I HA -0.274 3.915 4.170 0.031 0.000 0.248 237 I C 2.172 178.531 176.117 0.403 0.000 1.115 237 I CA 0.937 62.288 61.300 0.084 0.000 1.392 237 I CB -1.409 36.669 38.000 0.131 0.000 1.065 237 I HN 0.431 nan 8.210 nan 0.000 0.418 238 W N 2.352 123.814 121.300 0.271 0.000 2.381 238 W HA -0.093 4.488 4.660 -0.131 0.000 0.301 238 W C 2.630 179.375 176.519 0.377 0.000 1.205 238 W CA 1.814 59.440 57.345 0.469 0.000 1.285 238 W CB -0.651 29.059 29.460 0.416 0.000 1.133 238 W HN 0.127 nan 8.180 nan 0.000 0.521 239 A N 0.081 122.984 122.820 0.139 0.000 1.940 239 A HA -0.180 4.159 4.320 0.031 0.000 0.219 239 A C 2.140 179.769 177.584 0.076 0.000 1.176 239 A CA 2.508 54.557 52.037 0.019 0.000 0.631 239 A CB -1.114 17.895 19.000 0.015 0.000 0.814 239 A HN 0.163 nan 8.150 nan 0.000 0.446 240 V N -2.290 117.676 119.914 0.086 0.000 2.307 240 V HA -0.250 3.889 4.120 0.031 0.000 0.245 240 V C 2.161 178.308 176.094 0.088 0.000 1.045 240 V CA 1.837 64.172 62.300 0.058 0.000 1.024 240 V CB -0.980 30.863 31.823 0.034 0.000 0.651 240 V HN 0.869 nan 8.190 nan 0.000 0.449 241 W N 0.792 122.085 121.300 -0.012 0.000 2.321 241 W HA -0.249 4.424 4.660 0.021 0.000 0.306 241 W C 2.542 179.065 176.519 0.007 0.000 1.217 241 W CA 2.113 59.401 57.345 -0.094 0.000 1.257 241 W CB -0.198 28.919 29.460 -0.572 0.000 1.145 241 W HN 0.252 nan 8.180 nan 0.000 0.509 242 Q N -0.568 119.378 119.800 0.243 0.000 2.135 242 Q HA -0.238 4.120 4.340 0.031 0.000 0.204 242 Q C 2.021 177.959 176.000 -0.104 0.000 0.981 242 Q CA 1.611 57.465 55.803 0.084 0.000 0.856 242 Q CB -0.379 28.385 28.738 0.044 0.000 0.902 242 Q HN 0.306 nan 8.270 nan 0.000 0.425 243 I N 0.210 120.725 120.570 -0.092 0.000 2.500 243 I HA -0.166 4.022 4.170 0.031 0.000 0.252 243 I C 2.130 178.121 176.117 -0.210 0.000 1.142 243 I CA 1.021 62.251 61.300 -0.117 0.000 1.451 243 I CB -0.674 37.288 38.000 -0.062 0.000 1.093 243 I HN 0.235 nan 8.210 nan 0.000 0.430 244 I N 0.264 120.646 120.570 -0.313 0.000 2.163 244 I HA -0.246 3.942 4.170 0.031 0.000 0.240 244 I C 1.029 176.734 176.117 -0.686 0.000 1.081 244 I CA 1.173 62.169 61.300 -0.507 0.000 1.353 244 I CB -0.271 37.340 38.000 -0.647 0.000 1.054 244 I HN 0.217 nan 8.210 nan 0.000 0.407 245 H N 1.357 120.075 119.070 -0.588 0.000 2.483 245 H HA 0.207 4.780 4.556 0.028 0.000 0.224 245 H C 1.058 176.138 175.328 -0.414 0.000 1.690 245 H CA -0.151 55.546 56.048 -0.585 0.000 1.217 245 H CB 0.050 29.205 29.762 -1.011 0.000 1.619 245 H HN 0.254 nan 8.280 nan 0.000 0.528 246 R N 1.575 121.954 120.500 -0.201 0.000 2.159 246 R HA -0.123 4.236 4.340 0.031 0.000 0.237 246 R C 0.104 176.360 176.300 -0.073 0.000 1.131 246 R CA 1.166 57.192 56.100 -0.124 0.000 0.982 246 R CB 0.179 30.415 30.300 -0.106 0.000 0.868 246 R HN 0.460 nan 8.270 nan 0.000 0.453 247 N N -0.144 118.519 118.700 -0.062 0.000 2.268 247 N HA 0.016 4.774 4.740 0.031 0.000 0.204 247 N C -0.569 174.943 175.510 0.002 0.000 1.124 247 N CA -0.194 52.841 53.050 -0.025 0.000 0.838 247 N CB 0.538 39.013 38.487 -0.019 0.000 0.994 247 N HN 0.026 nan 8.380 nan 0.000 0.489 248 Q N 0.584 120.382 119.800 -0.003 0.000 2.256 248 Q HA 0.307 4.665 4.340 0.031 0.000 0.257 248 Q C -0.685 175.419 176.000 0.173 0.000 0.936 248 Q CA -0.167 55.686 55.803 0.084 0.000 0.903 248 Q CB 1.593 30.363 28.738 0.053 0.000 1.263 248 Q HN 0.189 nan 8.270 nan 0.000 0.440 249 N N 0.591 119.403 118.700 0.186 0.000 2.653 249 N HA 0.240 4.998 4.740 0.031 0.000 0.294 249 N C -1.144 174.472 175.510 0.175 0.000 1.305 249 N CA -0.539 52.608 53.050 0.162 0.000 0.827 249 N CB 1.085 39.560 38.487 -0.019 0.000 1.415 249 N HN 0.456 nan 8.380 nan 0.000 0.546 250 Y N 1.065 121.319 120.300 -0.078 0.000 2.652 250 Y HA 0.040 4.681 4.550 0.153 0.000 0.344 250 Y C -0.198 175.597 175.900 -0.175 0.000 1.254 250 Y CA 0.862 58.773 58.100 -0.316 0.000 1.480 250 Y CB 0.409 38.805 38.460 -0.107 0.000 1.345 250 Y HN 0.317 nan 8.280 nan 0.000 0.617 251 Q N 6.552 125.825 119.800 -0.879 0.000 2.340 251 Q HA 0.353 4.712 4.340 0.031 0.000 0.276 251 Q C -2.776 172.688 176.000 -0.894 0.000 1.048 251 Q CA -2.310 53.203 55.803 -0.484 0.000 0.832 251 Q CB 2.800 31.608 28.738 0.118 0.000 1.373 251 Q HN 0.441 nan 8.270 nan 0.000 0.409 252 P HA 0.133 nan 4.420 nan 0.000 0.278 252 P C 0.026 177.187 177.300 -0.231 0.000 1.238 252 P CA -0.324 62.268 63.100 -0.845 0.000 0.794 252 P CB 0.990 31.845 31.700 -1.408 0.000 0.955 253 M N 1.266 120.805 119.600 -0.101 0.000 2.334 253 M HA 0.013 4.511 4.480 0.031 0.000 0.266 253 M C 0.852 177.201 176.300 0.083 0.000 1.082 253 M CA 1.761 57.084 55.300 0.039 0.000 1.141 253 M CB -1.040 31.546 32.600 -0.024 0.000 1.380 253 M HN 0.494 nan 8.290 nan 0.000 0.440 254 K N -2.063 118.347 120.400 0.015 0.000 2.625 254 K HA 0.388 4.726 4.320 0.031 0.000 0.284 254 K C -0.266 176.346 176.600 0.021 0.000 0.984 254 K CA -0.317 55.996 56.287 0.043 0.000 0.865 254 K CB 0.925 33.468 32.500 0.072 0.000 1.468 254 K HN 0.106 nan 8.250 nan 0.000 0.407 255 N N -1.202 117.527 118.700 0.048 0.000 2.936 255 N HA -0.200 4.558 4.740 0.031 0.000 0.236 255 N C 0.214 175.753 175.510 0.049 0.000 0.930 255 N CA 0.753 53.841 53.050 0.064 0.000 0.966 255 N CB -0.917 37.622 38.487 0.087 0.000 1.090 255 N HN 0.836 nan 8.380 nan 0.000 0.592 256 G N 0.875 109.641 108.800 -0.057 0.000 2.562 256 G HA2 0.481 4.460 3.960 0.031 0.000 0.275 256 G HA3 0.481 4.460 3.960 0.031 0.000 0.275 256 G C -2.456 172.445 174.900 0.002 0.000 1.196 256 G CA -0.659 44.346 45.100 -0.158 0.000 0.908 256 G HN -0.135 nan 8.290 nan 0.000 0.524 257 P HA 0.049 nan 4.420 nan 0.000 0.266 257 P C -0.234 177.151 177.300 0.141 0.000 1.195 257 P CA -0.230 62.934 63.100 0.106 0.000 0.768 257 P CB 0.351 32.112 31.700 0.101 0.000 0.838 258 F N 2.805 122.783 119.950 0.047 0.000 2.602 258 F HA 0.289 4.847 4.527 0.051 0.000 0.385 258 F C 1.522 177.385 175.800 0.105 0.000 1.063 258 F CA 1.960 60.000 58.000 0.067 0.000 1.233 258 F CB -0.445 38.594 39.000 0.066 0.000 1.067 258 F HN 0.657 nan 8.300 nan 0.000 0.564 259 G N 4.128 112.622 108.800 -0.509 0.000 2.218 259 G HA2 -0.225 3.753 3.960 0.031 0.000 0.216 259 G HA3 -0.225 3.753 3.960 0.031 0.000 0.216 259 G C 0.710 175.569 174.900 -0.069 0.000 0.994 259 G CA 0.255 45.163 45.100 -0.321 0.000 0.637 259 G HN 0.551 nan 8.290 nan 0.000 0.505 260 Q N 0.062 119.851 119.800 -0.018 0.000 2.280 260 Q HA 0.193 4.551 4.340 0.031 0.000 0.228 260 Q C 0.706 176.775 176.000 0.115 0.000 0.857 260 Q CA 0.173 56.019 55.803 0.072 0.000 0.939 260 Q CB 0.322 29.081 28.738 0.035 0.000 1.114 260 Q HN 0.684 nan 8.270 nan 0.000 0.514 261 N N 0.417 119.150 118.700 0.056 0.000 2.483 261 N HA 0.055 4.813 4.740 0.031 0.000 0.269 261 N C 0.396 176.032 175.510 0.210 0.000 1.209 261 N CA -0.321 52.807 53.050 0.130 0.000 0.969 261 N CB 0.524 39.063 38.487 0.086 0.000 1.173 261 N HN -0.126 nan 8.380 nan 0.000 0.475 262 F N 0.997 121.031 119.950 0.141 0.000 2.147 262 F HA -0.176 4.384 4.527 0.055 0.000 0.301 262 F C 1.221 176.969 175.800 -0.087 0.000 1.084 262 F CA 1.694 59.696 58.000 0.005 0.000 1.268 262 F CB 0.187 39.253 39.000 0.110 0.000 1.009 262 F HN 0.423 nan 8.300 nan 0.000 0.486 263 R N -0.134 120.333 120.500 -0.056 0.000 2.613 263 R HA 0.131 4.489 4.340 0.031 0.000 0.361 263 R C -0.650 175.598 176.300 -0.088 0.000 1.072 263 R CA -0.304 55.698 56.100 -0.164 0.000 1.089 263 R CB 0.142 30.407 30.300 -0.058 0.000 1.343 263 R HN 0.112 nan 8.270 nan 0.000 0.571 264 D N 1.601 121.940 120.400 -0.102 0.000 2.283 264 D HA 0.205 4.864 4.640 0.031 0.000 0.248 264 D C -2.402 173.777 176.300 -0.201 0.000 1.072 264 D CA -1.946 51.946 54.000 -0.180 0.000 0.929 264 D CB 1.214 41.783 40.800 -0.385 0.000 1.182 264 D HN -0.157 nan 8.370 nan 0.000 0.433 265 P HA 0.218 nan 4.420 nan 0.000 0.275 265 P C -0.448 176.785 177.300 -0.112 0.000 1.228 265 P CA -0.140 62.898 63.100 -0.103 0.000 0.786 265 P CB 0.571 32.260 31.700 -0.019 0.000 0.927 266 M N 2.840 122.435 119.600 -0.008 0.000 2.080 266 M HA 0.234 4.732 4.480 0.031 0.000 0.350 266 M C -0.253 176.041 176.300 -0.011 0.000 1.143 266 M CA -0.805 54.540 55.300 0.075 0.000 1.064 266 M CB 0.334 33.064 32.600 0.217 0.000 1.429 266 M HN 0.342 nan 8.290 nan 0.000 0.418 267 Y N 7.131 127.305 120.300 -0.209 0.000 2.903 267 Y HA -0.018 4.550 4.550 0.029 0.000 0.338 267 Y C -1.492 174.096 175.900 -0.521 0.000 1.265 267 Y CA -0.254 57.556 58.100 -0.483 0.000 1.532 267 Y CB 0.638 38.523 38.460 -0.958 0.000 1.293 267 Y HN 0.474 nan 8.280 nan 0.000 0.609 268 P HA -0.007 nan 4.420 nan 0.000 0.255 268 P C -0.566 176.067 177.300 -1.111 0.000 1.301 268 P CA 0.541 62.498 63.100 -1.905 0.000 0.817 268 P CB 0.091 30.776 31.700 -1.691 0.000 1.259 269 W N 0.061 121.049 121.300 -0.521 0.000 2.941 269 W HA 0.344 5.018 4.660 0.024 0.000 0.352 269 W C 1.023 177.406 176.519 -0.227 0.000 1.368 269 W CA -0.670 56.443 57.345 -0.386 0.000 1.232 269 W CB -0.400 28.773 29.460 -0.479 0.000 1.586 269 W HN -0.160 nan 8.180 nan 0.000 0.649 270 N N -0.804 117.953 118.700 0.095 0.000 2.236 270 N HA -0.001 4.757 4.740 0.031 0.000 0.196 270 N C -0.060 175.448 175.510 -0.004 0.000 1.114 270 N CA 0.105 53.175 53.050 0.033 0.000 0.859 270 N CB 0.423 38.925 38.487 0.025 0.000 0.982 270 N HN 0.091 nan 8.380 nan 0.000 0.493 271 T N 1.412 115.962 114.554 -0.007 0.000 2.928 271 T HA 0.063 4.432 4.350 0.031 0.000 0.305 271 T C 0.751 175.402 174.700 -0.082 0.000 1.035 271 T CA 0.191 62.238 62.100 -0.088 0.000 1.145 271 T CB 0.867 69.618 68.868 -0.196 0.000 0.963 271 T HN 0.178 nan 8.240 nan 0.000 0.545 272 T N 0.812 115.282 114.554 -0.140 0.000 2.950 272 T HA 0.446 4.814 4.350 0.031 0.000 0.288 272 T C -2.149 172.402 174.700 -0.249 0.000 1.035 272 T CA -2.346 59.639 62.100 -0.193 0.000 1.028 272 T CB 1.678 70.397 68.868 -0.250 0.000 1.109 272 T HN 0.091 nan 8.240 nan 0.000 0.514 273 P HA -0.103 nan 4.420 nan 0.000 0.216 273 P C 1.445 178.505 177.300 -0.400 0.000 1.150 273 P CA 1.019 63.877 63.100 -0.403 0.000 0.837 273 P CB 0.127 31.306 31.700 -0.867 0.000 0.786 274 E N -0.107 119.655 120.200 -0.729 0.000 2.085 274 E HA -0.247 4.121 4.350 0.031 0.000 0.194 274 E C 1.302 177.705 176.600 -0.328 0.000 0.994 274 E CA 1.377 57.290 56.400 -0.812 0.000 0.801 274 E CB -0.461 28.499 29.700 -1.234 0.000 0.743 274 E HN 0.167 nan 8.360 nan 0.000 0.453 275 D N -0.065 120.167 120.400 -0.280 0.000 2.265 275 D HA -0.139 4.519 4.640 0.031 0.000 0.208 275 D C 1.486 177.718 176.300 -0.114 0.000 0.977 275 D CA 1.417 55.314 54.000 -0.173 0.000 0.871 275 D CB 0.265 40.966 40.800 -0.165 0.000 0.925 275 D HN 0.293 nan 8.370 nan 0.000 0.485 276 V N -3.207 116.658 119.914 -0.081 0.000 3.078 276 V HA 0.207 4.346 4.120 0.031 0.000 0.344 276 V C 1.495 177.601 176.094 0.019 0.000 1.409 276 V CA -0.293 62.001 62.300 -0.010 0.000 1.146 276 V CB 0.469 32.321 31.823 0.048 0.000 1.126 276 V HN -0.163 nan 8.190 nan 0.000 0.513 277 M N 1.815 121.418 119.600 0.006 0.000 2.229 277 M HA 0.120 4.619 4.480 0.031 0.000 0.264 277 M C 0.942 177.177 176.300 -0.107 0.000 1.063 277 M CA 1.270 56.587 55.300 0.029 0.000 1.114 277 M CB -0.969 31.719 32.600 0.146 0.000 1.387 277 M HN 0.711 nan 8.290 nan 0.000 0.420 278 N N 0.362 118.985 118.700 -0.128 0.000 2.511 278 N HA 0.099 4.857 4.740 0.031 0.000 0.249 278 N C 0.616 175.944 175.510 -0.303 0.000 0.971 278 N CA -0.131 52.775 53.050 -0.240 0.000 0.938 278 N CB 0.481 38.845 38.487 -0.206 0.000 1.131 278 N HN 0.234 nan 8.380 nan 0.000 0.505 279 H N 2.506 121.392 119.070 -0.306 0.000 2.421 279 H HA -0.025 4.541 4.556 0.017 0.000 0.298 279 H C 1.825 176.780 175.328 -0.622 0.000 1.087 279 H CA 1.486 57.205 56.048 -0.548 0.000 1.330 279 H CB 0.047 29.409 29.762 -0.667 0.000 1.388 279 H HN 0.508 nan 8.280 nan 0.000 0.526 280 R N 0.475 120.507 120.500 -0.780 0.000 2.120 280 R HA -0.089 4.269 4.340 0.031 0.000 0.234 280 R C 1.748 177.894 176.300 -0.255 0.000 1.123 280 R CA 1.289 57.142 56.100 -0.412 0.000 0.975 280 R CB -0.006 30.053 30.300 -0.402 0.000 0.866 280 R HN 0.150 nan 8.270 nan 0.000 0.446 281 K N 0.093 120.343 120.400 -0.251 0.000 2.283 281 K HA 0.014 4.352 4.320 0.031 0.000 0.202 281 K C 1.401 177.927 176.600 -0.124 0.000 1.048 281 K CA 0.895 57.087 56.287 -0.160 0.000 0.948 281 K CB 0.071 32.487 32.500 -0.140 0.000 0.742 281 K HN 0.226 nan 8.250 nan 0.000 0.458 282 L N -1.238 119.899 121.223 -0.143 0.000 2.610 282 L HA 0.129 4.488 4.340 0.031 0.000 0.232 282 L C 1.027 177.920 176.870 0.037 0.000 1.149 282 L CA 0.521 55.338 54.840 -0.038 0.000 0.872 282 L CB -0.209 41.871 42.059 0.036 0.000 0.992 282 L HN 0.413 nan 8.230 nan 0.000 0.447 283 G N -0.181 108.601 108.800 -0.030 0.000 2.141 283 G HA2 -0.308 3.671 3.960 0.031 0.000 0.231 283 G HA3 -0.308 3.671 3.960 0.031 0.000 0.231 283 G C -0.056 174.931 174.900 0.145 0.000 0.984 283 G CA 0.208 45.332 45.100 0.040 0.000 0.660 283 G HN 0.466 nan 8.290 nan 0.000 0.525 284 Y N -2.274 118.053 120.300 0.044 0.000 2.615 284 Y HA 0.862 5.417 4.550 0.009 0.000 0.341 284 Y C -0.707 175.210 175.900 0.027 0.000 1.089 284 Y CA -1.344 56.759 58.100 0.005 0.000 1.049 284 Y CB 1.607 40.023 38.460 -0.073 0.000 1.296 284 Y HN 0.810 nan 8.280 nan 0.000 0.470 285 V N 1.300 121.270 119.914 0.093 0.000 3.216 285 V HA 0.535 4.673 4.120 0.031 0.000 0.302 285 V C -1.880 174.098 176.094 -0.194 0.000 1.286 285 V CA -1.130 61.141 62.300 -0.048 0.000 1.048 285 V CB 2.379 34.259 31.823 0.095 0.000 1.081 285 V HN 0.824 nan 8.190 nan 0.000 0.442 286 Y N 1.887 122.209 120.300 0.036 0.000 2.376 286 Y HA 0.399 4.960 4.550 0.019 0.000 0.325 286 Y C 0.601 176.562 175.900 0.102 0.000 1.199 286 Y CA -0.381 57.755 58.100 0.061 0.000 1.206 286 Y CB 0.842 39.237 38.460 -0.109 0.000 1.229 286 Y HN 0.738 nan 8.280 nan 0.000 0.480 287 D N 3.771 124.364 120.400 0.321 0.000 2.441 287 D HA 0.272 4.931 4.640 0.031 0.000 0.243 287 D C -0.060 176.379 176.300 0.232 0.000 1.257 287 D CA 0.710 54.856 54.000 0.243 0.000 1.027 287 D CB -0.350 40.603 40.800 0.255 0.000 1.084 287 D HN 0.626 nan 8.370 nan 0.000 0.514 288 I N 0.000 120.666 120.570 0.161 0.000 2.984 288 I HA 0.000 4.188 4.170 0.031 0.000 0.288 288 I CA 0.000 61.371 61.300 0.118 0.000 1.566 288 I CB 0.000 38.083 38.000 0.139 0.000 1.214 288 I HN 0.000 nan 8.210 nan 0.000 0.494