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 2h1h_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVLIVKTSS MGDVLHTLPA LTDAQQAIPG IKFDWVVEEG FAQIPSWHAA DATA SEQUENCE VERVIPVAIR RWRKAWFSAP IKAERKAFRE ALQAKNYDAV IDAQGLVKSA DATA SEQUENCE ALVTRLAHGV KHGMDWQTAR EPLASLFYNR KHHIAKQQHA VERTRELFAK DATA SEQUENCE SLGYSKPQTQ GDYAIAQHFL TNLPTDAGEY AVFLHATTRD DKHWPEEHWR DATA SEQUENCE ELIGLLADSG IRIKLPWGAP HEEERAKRLA EGFAYVEVLP KMSLEGVARV DATA SEQUENCE LAGAKFVVSV DTGLSHLTAA LDRPNITVYG PTDPXXXXXY GKNQMVCRAP DATA SEQUENCE GNELSQLTAN AVKQFIEENA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.239 176.300 -0.102 0.000 1.140 1 M CA 0.000 55.260 55.300 -0.066 0.000 0.988 1 M CB 0.000 32.555 32.600 -0.075 0.000 1.302 2 R N 3.134 123.604 120.500 -0.050 0.000 2.445 2 R HA 0.881 5.141 4.340 -0.134 0.000 0.308 2 R C -2.072 174.276 176.300 0.079 0.000 0.961 2 R CA -0.390 55.710 56.100 0.000 0.000 0.862 2 R CB 1.977 32.314 30.300 0.062 0.000 1.144 2 R HN 0.479 nan 8.270 nan 0.000 0.447 3 V N 5.459 125.370 119.914 -0.005 0.000 2.656 3 V HA 0.422 4.462 4.120 -0.134 0.000 0.307 3 V C -1.082 174.978 176.094 -0.056 0.000 1.051 3 V CA -0.989 61.302 62.300 -0.016 0.000 0.893 3 V CB 1.730 33.474 31.823 -0.133 0.000 0.999 3 V HN 0.668 nan 8.190 nan 0.000 0.426 4 L N 5.831 126.800 121.223 -0.424 0.000 2.275 4 L HA 0.625 4.885 4.340 -0.134 0.000 0.288 4 L C -0.524 176.148 176.870 -0.330 0.000 1.046 4 L CA 0.305 54.740 54.840 -0.676 0.000 0.805 4 L CB 0.889 42.149 42.059 -1.331 0.000 1.193 4 L HN 0.537 nan 8.230 nan 0.000 0.426 5 I N 5.785 126.196 120.570 -0.266 0.000 2.336 5 I HA 0.311 4.401 4.170 -0.134 0.000 0.292 5 I C -0.703 175.215 176.117 -0.332 0.000 0.991 5 I CA -0.787 60.268 61.300 -0.408 0.000 1.227 5 I CB 1.749 39.255 38.000 -0.824 0.000 1.366 5 I HN 0.269 nan 8.210 nan 0.000 0.466 6 V N 6.839 126.609 119.914 -0.240 0.000 2.293 6 V HA 0.354 4.394 4.120 -0.134 0.000 0.275 6 V C -0.195 175.853 176.094 -0.076 0.000 1.021 6 V CA -0.390 61.860 62.300 -0.083 0.000 0.815 6 V CB 0.942 32.752 31.823 -0.021 0.000 1.025 6 V HN 0.559 nan 8.190 nan 0.000 0.448 7 K N 2.969 123.388 120.400 0.031 0.000 2.834 7 K HA 0.296 4.536 4.320 -0.134 0.000 0.259 7 K C 0.572 177.383 176.600 0.350 0.000 1.158 7 K CA 0.413 56.782 56.287 0.138 0.000 1.068 7 K CB 1.238 33.767 32.500 0.047 0.000 1.324 7 K HN 0.644 nan 8.250 nan 0.000 0.552 8 T N -1.884 112.785 114.554 0.192 0.000 3.004 8 T HA 0.234 4.503 4.350 -0.134 0.000 0.243 8 T C 0.520 175.323 174.700 0.172 0.000 1.020 8 T CA 0.311 62.510 62.100 0.166 0.000 1.145 8 T CB 0.087 68.996 68.868 0.070 0.000 0.876 8 T HN 0.187 nan 8.240 nan 0.000 0.449 9 S N 1.377 117.147 115.700 0.116 0.000 2.565 9 S HA 0.624 5.014 4.470 -0.134 0.000 0.290 9 S C -0.577 174.029 174.600 0.010 0.000 1.150 9 S CA -0.188 58.092 58.200 0.133 0.000 1.058 9 S CB 1.119 64.370 63.200 0.084 0.000 1.032 9 S HN 0.875 nan 8.310 nan 0.000 0.510 10 S N 1.904 117.589 115.700 -0.025 0.000 2.862 10 S HA -0.153 4.236 4.470 -0.134 0.000 0.856 10 S C 0.592 174.732 174.600 -0.766 0.000 0.886 10 S CA 0.359 58.386 58.200 -0.290 0.000 1.464 10 S CB -1.034 62.060 63.200 -0.176 0.000 1.050 10 S HN 0.869 nan 8.310 nan 0.000 0.253 11 M N 5.741 124.557 119.600 -1.305 0.000 2.080 11 M HA -0.044 4.355 4.480 -0.134 0.000 0.260 11 M C 2.034 177.942 176.300 -0.653 0.000 1.068 11 M CA 2.800 57.311 55.300 -1.315 0.000 1.109 11 M CB -1.060 31.020 32.600 -0.867 0.000 1.342 11 M HN 0.918 nan 8.290 nan 0.000 0.405 12 G N 0.182 108.666 108.800 -0.526 0.000 2.459 12 G HA2 -0.264 3.616 3.960 -0.134 0.000 0.217 12 G HA3 -0.264 3.616 3.960 -0.134 0.000 0.217 12 G C 1.012 175.458 174.900 -0.758 0.000 1.183 12 G CA 1.279 45.949 45.100 -0.717 0.000 0.776 12 G HN 0.483 nan 8.290 nan 0.000 0.552 13 D N 0.145 120.291 120.400 -0.423 0.000 2.149 13 D HA -0.095 4.464 4.640 -0.134 0.000 0.198 13 D C 2.716 178.945 176.300 -0.119 0.000 0.990 13 D CA 0.720 54.606 54.000 -0.191 0.000 0.839 13 D CB -0.332 40.406 40.800 -0.103 0.000 0.948 13 D HN 0.222 nan 8.370 nan 0.000 0.460 14 V N 0.950 120.768 119.914 -0.160 0.000 2.307 14 V HA -0.199 3.841 4.120 -0.134 0.000 0.245 14 V C 2.666 178.784 176.094 0.039 0.000 1.045 14 V CA 1.025 63.339 62.300 0.022 0.000 1.024 14 V CB -0.430 31.305 31.823 -0.148 0.000 0.651 14 V HN 0.162 nan 8.190 nan 0.000 0.449 15 L N -0.522 120.619 121.223 -0.136 0.000 2.042 15 L HA -0.258 4.002 4.340 -0.134 0.000 0.210 15 L C 2.403 179.408 176.870 0.224 0.000 1.076 15 L CA 2.032 56.871 54.840 -0.002 0.000 0.749 15 L CB -0.860 41.126 42.059 -0.122 0.000 0.893 15 L HN 0.454 nan 8.230 nan 0.000 0.432 16 H N -1.640 117.520 119.070 0.150 0.000 2.545 16 H HA -0.092 4.333 4.556 -0.218 0.000 0.282 16 H C 1.976 177.236 175.328 -0.113 0.000 1.020 16 H CA 0.945 57.036 56.048 0.071 0.000 1.243 16 H CB 0.062 29.831 29.762 0.012 0.000 1.377 16 H HN 0.301 nan 8.280 nan 0.000 0.581 17 T N 0.441 115.016 114.554 0.034 0.000 3.014 17 T HA -0.016 4.254 4.350 -0.134 0.000 0.263 17 T C 2.082 176.608 174.700 -0.290 0.000 1.078 17 T CA 0.193 62.175 62.100 -0.196 0.000 1.135 17 T CB 0.027 68.799 68.868 -0.161 0.000 0.895 17 T HN 0.237 nan 8.240 nan 0.000 0.480 18 L N 1.044 122.261 121.223 -0.009 0.000 2.021 18 L HA -0.139 4.121 4.340 -0.134 0.000 0.215 18 L C -0.567 176.213 176.870 -0.149 0.000 1.074 18 L CA 1.734 56.582 54.840 0.013 0.000 0.760 18 L CB -1.760 40.488 42.059 0.316 0.000 0.889 18 L HN 0.193 nan 8.230 nan 0.000 0.433 19 P HA -0.161 nan 4.420 nan 0.000 0.218 19 P C 1.473 178.597 177.300 -0.293 0.000 1.149 19 P CA 1.698 64.623 63.100 -0.292 0.000 0.817 19 P CB -0.011 31.388 31.700 -0.503 0.000 0.785 20 A N -0.616 121.898 122.820 -0.510 0.000 1.877 20 A HA -0.193 4.046 4.320 -0.134 0.000 0.216 20 A C 2.007 179.326 177.584 -0.442 0.000 1.186 20 A CA 1.644 53.279 52.037 -0.671 0.000 0.620 20 A CB -1.705 16.340 19.000 -1.593 0.000 0.822 20 A HN 0.079 nan 8.150 nan 0.000 0.443 21 L N -0.181 120.699 121.223 -0.572 0.000 2.079 21 L HA -0.172 4.088 4.340 -0.134 0.000 0.210 21 L C 2.723 179.618 176.870 0.040 0.000 1.081 21 L CA 2.296 56.920 54.840 -0.361 0.000 0.752 21 L CB -1.058 40.532 42.059 -0.782 0.000 0.896 21 L HN 0.367 nan 8.230 nan 0.000 0.433 22 T N -1.233 113.375 114.554 0.090 0.000 2.777 22 T HA -0.159 4.111 4.350 -0.134 0.000 0.266 22 T C 1.488 176.244 174.700 0.093 0.000 1.040 22 T CA 1.371 63.603 62.100 0.219 0.000 1.141 22 T CB -0.263 68.729 68.868 0.207 0.000 0.868 22 T HN 0.322 nan 8.240 nan 0.000 0.444 23 D N 1.512 121.933 120.400 0.035 0.000 2.104 23 D HA -0.045 4.515 4.640 -0.134 0.000 0.194 23 D C 2.410 178.609 176.300 -0.168 0.000 0.994 23 D CA 1.345 55.338 54.000 -0.012 0.000 0.830 23 D CB -0.505 40.359 40.800 0.106 0.000 0.959 23 D HN 0.398 nan 8.370 nan 0.000 0.452 24 A N 0.738 123.569 122.820 0.018 0.000 1.940 24 A HA -0.247 3.993 4.320 -0.134 0.000 0.219 24 A C 2.142 179.731 177.584 0.009 0.000 1.176 24 A CA 1.794 53.846 52.037 0.026 0.000 0.631 24 A CB -0.703 18.657 19.000 0.600 0.000 0.814 24 A HN 0.249 nan 8.150 nan 0.000 0.446 25 Q N -0.768 119.114 119.800 0.136 0.000 2.119 25 Q HA -0.217 4.043 4.340 -0.134 0.000 0.201 25 Q C 2.183 178.193 176.000 0.017 0.000 0.972 25 Q CA 1.635 57.511 55.803 0.122 0.000 0.847 25 Q CB -0.095 28.775 28.738 0.220 0.000 0.903 25 Q HN 0.832 nan 8.270 nan 0.000 0.433 26 Q N -0.740 119.042 119.800 -0.029 0.000 2.123 26 Q HA -0.050 4.210 4.340 -0.134 0.000 0.199 26 Q C 1.941 177.877 176.000 -0.108 0.000 0.966 26 Q CA 1.123 56.894 55.803 -0.053 0.000 0.845 26 Q CB 0.004 28.713 28.738 -0.048 0.000 0.907 26 Q HN 0.374 nan 8.270 nan 0.000 0.439 27 A N 0.834 123.513 122.820 -0.235 0.000 1.898 27 A HA 0.028 4.268 4.320 -0.134 0.000 0.214 27 A C 1.195 178.691 177.584 -0.147 0.000 1.183 27 A CA 0.634 52.509 52.037 -0.269 0.000 0.622 27 A CB 0.160 18.759 19.000 -0.668 0.000 0.824 27 A HN 0.255 nan 8.150 nan 0.000 0.444 28 I N 0.900 121.392 120.570 -0.130 0.000 2.621 28 I HA 0.240 4.329 4.170 -0.134 0.000 0.276 28 I C -2.771 173.325 176.117 -0.036 0.000 1.118 28 I CA -2.140 59.127 61.300 -0.055 0.000 1.159 28 I CB 1.482 39.462 38.000 -0.033 0.000 1.357 28 I HN -0.015 nan 8.210 nan 0.000 0.513 29 P HA 0.032 nan 4.420 nan 0.000 0.266 29 P C 1.127 178.422 177.300 -0.008 0.000 1.193 29 P CA 0.763 63.859 63.100 -0.006 0.000 0.770 29 P CB 0.635 32.334 31.700 -0.003 0.000 0.836 30 G N 2.009 110.811 108.800 0.004 0.000 2.220 30 G HA2 -0.317 3.563 3.960 -0.134 0.000 0.269 30 G HA3 -0.317 3.563 3.960 -0.134 0.000 0.269 30 G C 0.339 175.219 174.900 -0.033 0.000 0.977 30 G CA -0.019 45.079 45.100 -0.003 0.000 0.634 30 G HN 0.645 nan 8.290 nan 0.000 0.539 31 I N 0.800 121.331 120.570 -0.064 0.000 2.710 31 I HA 0.352 4.442 4.170 -0.134 0.000 0.286 31 I C -0.143 175.847 176.117 -0.212 0.000 1.181 31 I CA 0.050 61.243 61.300 -0.179 0.000 1.430 31 I CB 0.313 38.163 38.000 -0.250 0.000 1.367 31 I HN -0.107 nan 8.210 nan 0.000 0.577 32 K N 7.450 127.687 120.400 -0.272 0.000 2.316 32 K HA 0.473 4.713 4.320 -0.134 0.000 0.251 32 K C -1.353 175.098 176.600 -0.249 0.000 0.934 32 K CA -0.448 55.754 56.287 -0.141 0.000 0.802 32 K CB 1.900 34.400 32.500 -0.001 0.000 1.171 32 K HN 0.378 nan 8.250 nan 0.000 0.426 33 F N 0.770 120.795 119.950 0.125 0.000 2.495 33 F HA 0.306 4.759 4.527 -0.123 0.000 0.327 33 F C 0.438 176.334 175.800 0.161 0.000 1.103 33 F CA -0.727 57.339 58.000 0.111 0.000 0.949 33 F CB 1.801 40.854 39.000 0.089 0.000 1.142 33 F HN 0.278 nan 8.300 nan 0.000 0.457 34 D N 1.257 121.859 120.400 0.336 0.000 2.228 34 D HA 0.275 4.835 4.640 -0.134 0.000 0.247 34 D C -1.492 174.976 176.300 0.281 0.000 0.995 34 D CA -0.086 54.086 54.000 0.288 0.000 0.903 34 D CB 1.801 42.778 40.800 0.294 0.000 1.205 34 D HN 0.409 nan 8.370 nan 0.000 0.459 35 W N 2.949 124.281 121.300 0.054 0.000 2.884 35 W HA 0.358 4.927 4.660 -0.152 0.000 0.336 35 W C -1.680 174.856 176.519 0.029 0.000 1.038 35 W CA -0.763 56.593 57.345 0.018 0.000 1.247 35 W CB 1.102 30.562 29.460 0.000 0.000 1.351 35 W HN -0.008 nan 8.180 nan 0.000 0.446 36 V N 7.076 127.256 119.914 0.444 0.000 2.427 36 V HA 0.365 4.405 4.120 -0.134 0.000 0.268 36 V C -0.104 176.218 176.094 0.381 0.000 1.046 36 V CA -0.358 62.148 62.300 0.343 0.000 0.970 36 V CB 0.662 32.651 31.823 0.278 0.000 1.001 36 V HN 0.299 nan 8.190 nan 0.000 0.476 37 V N 4.393 124.414 119.914 0.179 0.000 3.049 37 V HA 0.533 4.572 4.120 -0.134 0.000 0.309 37 V C -0.161 175.905 176.094 -0.048 0.000 1.148 37 V CA -0.720 61.624 62.300 0.074 0.000 0.990 37 V CB 2.379 34.117 31.823 -0.141 0.000 1.039 37 V HN 0.853 nan 8.190 nan 0.000 0.430 38 E N 2.480 122.651 120.200 -0.048 0.000 2.442 38 E HA 0.003 4.272 4.350 -0.134 0.000 0.262 38 E C 1.194 177.616 176.600 -0.296 0.000 1.004 38 E CA 0.821 57.094 56.400 -0.212 0.000 0.928 38 E CB 0.989 30.549 29.700 -0.233 0.000 0.937 38 E HN 0.853 nan 8.360 nan 0.000 0.446 39 E N 2.299 122.293 120.200 -0.343 0.000 2.097 39 E HA -0.206 4.064 4.350 -0.134 0.000 0.196 39 E C 1.717 178.101 176.600 -0.361 0.000 1.000 39 E CA 1.262 57.484 56.400 -0.296 0.000 0.804 39 E CB -0.345 29.195 29.700 -0.266 0.000 0.740 39 E HN 0.628 nan 8.360 nan 0.000 0.454 40 G N 0.505 108.965 108.800 -0.567 0.000 2.462 40 G HA2 -0.212 3.667 3.960 -0.134 0.000 0.220 40 G HA3 -0.212 3.667 3.960 -0.134 0.000 0.220 40 G C 0.777 175.307 174.900 -0.618 0.000 1.121 40 G CA 0.760 45.446 45.100 -0.690 0.000 0.758 40 G HN 0.288 nan 8.290 nan 0.000 0.559 41 F N 0.136 119.974 119.950 -0.187 0.000 2.654 41 F HA 0.562 5.023 4.527 -0.111 0.000 0.303 41 F C 2.115 177.709 175.800 -0.344 0.000 1.099 41 F CA -0.940 56.911 58.000 -0.248 0.000 1.270 41 F CB -0.147 38.708 39.000 -0.242 0.000 1.024 41 F HN 0.137 nan 8.300 nan 0.000 0.548 42 A N -0.018 122.684 122.820 -0.196 0.000 2.032 42 A HA -0.221 4.019 4.320 -0.134 0.000 0.221 42 A C 2.296 179.682 177.584 -0.329 0.000 1.165 42 A CA 1.601 53.489 52.037 -0.248 0.000 0.645 42 A CB -0.436 18.459 19.000 -0.175 0.000 0.807 42 A HN 0.396 nan 8.150 nan 0.000 0.453 43 Q N -0.510 119.099 119.800 -0.319 0.000 2.084 43 Q HA -0.169 4.091 4.340 -0.134 0.000 0.202 43 Q C 2.125 177.513 176.000 -1.020 0.000 0.978 43 Q CA 1.579 57.130 55.803 -0.420 0.000 0.844 43 Q CB -0.354 28.275 28.738 -0.182 0.000 0.898 43 Q HN 0.792 nan 8.270 nan 0.000 0.426 44 I N 0.904 120.781 120.570 -1.155 0.000 2.068 44 I HA -0.310 3.780 4.170 -0.134 0.000 0.238 44 I C -0.722 174.740 176.117 -1.092 0.000 1.046 44 I CA 1.590 61.998 61.300 -1.486 0.000 1.306 44 I CB -1.765 35.727 38.000 -0.847 0.000 1.023 44 I HN 0.160 nan 8.210 nan 0.000 0.399 45 P HA -0.186 nan 4.420 nan 0.000 0.216 45 P C 1.709 178.816 177.300 -0.322 0.000 1.150 45 P CA 2.077 64.727 63.100 -0.749 0.000 0.843 45 P CB -0.187 30.878 31.700 -1.057 0.000 0.787 46 S N -2.594 112.891 115.700 -0.358 0.000 2.500 46 S HA -0.143 4.246 4.470 -0.134 0.000 0.239 46 S C 1.426 176.002 174.600 -0.039 0.000 0.989 46 S CA 0.503 58.626 58.200 -0.128 0.000 0.951 46 S CB -1.325 61.819 63.200 -0.093 0.000 0.759 46 S HN 0.171 nan 8.310 nan 0.000 0.523 47 W N 1.728 122.853 121.300 -0.291 0.000 2.800 47 W HA 0.300 4.879 4.660 -0.134 0.000 0.249 47 W C 1.300 177.726 176.519 -0.155 0.000 1.294 47 W CA -0.462 56.540 57.345 -0.572 0.000 1.402 47 W CB -1.086 28.093 29.460 -0.469 0.000 1.126 47 W HN 0.429 nan 8.180 nan 0.000 0.652 48 H N 0.205 119.351 119.070 0.126 0.000 2.527 48 H HA 0.385 4.861 4.556 -0.133 0.000 0.321 48 H C 1.169 176.596 175.328 0.164 0.000 1.087 48 H CA 0.535 56.682 56.048 0.165 0.000 1.337 48 H CB 1.818 31.687 29.762 0.179 0.000 1.440 48 H HN -0.043 nan 8.280 nan 0.000 0.490 49 A N 4.169 127.029 122.820 0.067 0.000 2.076 49 A HA -0.117 4.123 4.320 -0.134 0.000 0.220 49 A C 2.045 179.808 177.584 0.298 0.000 1.160 49 A CA 1.583 53.712 52.037 0.153 0.000 0.653 49 A CB -0.377 18.650 19.000 0.044 0.000 0.801 49 A HN 0.716 nan 8.150 nan 0.000 0.455 50 A N -1.010 122.157 122.820 0.580 0.000 2.238 50 A HA 0.469 4.708 4.320 -0.134 0.000 0.210 50 A C 0.696 178.554 177.584 0.457 0.000 1.179 50 A CA 0.102 52.435 52.037 0.493 0.000 0.827 50 A CB -0.094 19.275 19.000 0.614 0.000 0.856 50 A HN 0.210 nan 8.150 nan 0.000 0.488 51 V N 0.531 120.695 119.914 0.417 0.000 2.607 51 V HA 0.201 4.240 4.120 -0.134 0.000 0.289 51 V C 0.680 176.923 176.094 0.249 0.000 1.053 51 V CA -0.024 62.486 62.300 0.349 0.000 0.996 51 V CB 1.290 33.289 31.823 0.293 0.000 0.995 51 V HN 0.633 nan 8.190 nan 0.000 0.476 52 E N 2.395 122.735 120.200 0.233 0.000 2.872 52 E HA 0.259 4.529 4.350 -0.134 0.000 0.221 52 E C 0.179 176.870 176.600 0.153 0.000 1.119 52 E CA -0.679 55.824 56.400 0.171 0.000 1.048 52 E CB 0.389 30.183 29.700 0.156 0.000 2.574 52 E HN 0.398 nan 8.360 nan 0.000 0.568 53 R N 1.897 122.499 120.500 0.171 0.000 2.216 53 R HA 0.230 4.490 4.340 -0.134 0.000 0.332 53 R C -1.285 175.115 176.300 0.167 0.000 1.056 53 R CA -0.057 56.134 56.100 0.152 0.000 0.901 53 R CB 0.650 31.046 30.300 0.159 0.000 1.039 53 R HN -0.071 nan 8.270 nan 0.000 0.456 54 V N 7.189 127.171 119.914 0.112 0.000 2.407 54 V HA 0.354 4.394 4.120 -0.134 0.000 0.278 54 V C 0.340 176.497 176.094 0.106 0.000 1.037 54 V CA -0.516 61.837 62.300 0.088 0.000 0.900 54 V CB 1.388 33.192 31.823 -0.032 0.000 0.983 54 V HN 0.687 nan 8.190 nan 0.000 0.459 55 I N 7.114 127.777 120.570 0.155 0.000 2.388 55 I HA 0.318 4.407 4.170 -0.134 0.000 0.281 55 I C -2.455 173.778 176.117 0.193 0.000 1.046 55 I CA -1.900 59.519 61.300 0.198 0.000 1.187 55 I CB 1.528 39.681 38.000 0.255 0.000 1.351 55 I HN 0.407 nan 8.210 nan 0.000 0.472 56 P HA 0.037 nan 4.420 nan 0.000 0.268 56 P C -0.493 176.788 177.300 -0.031 0.000 1.204 56 P CA 0.113 63.216 63.100 0.006 0.000 0.768 56 P CB 1.165 32.852 31.700 -0.023 0.000 0.842 57 V N 2.612 122.381 119.914 -0.242 0.000 2.914 57 V HA 0.783 4.822 4.120 -0.134 0.000 0.314 57 V C -0.421 175.205 176.094 -0.780 0.000 1.084 57 V CA -0.730 61.209 62.300 -0.601 0.000 0.963 57 V CB 1.945 33.409 31.823 -0.598 0.000 1.025 57 V HN 0.533 nan 8.190 nan 0.000 0.432 58 A N 5.032 126.936 122.820 -1.526 0.000 2.806 58 A HA 0.411 4.651 4.320 -0.134 0.000 0.266 58 A C 0.917 177.509 177.584 -1.652 0.000 0.926 58 A CA -0.212 50.946 52.037 -1.466 0.000 1.068 58 A CB -0.203 18.003 19.000 -1.323 0.000 1.189 58 A HN 0.773 nan 8.150 nan 0.000 0.481 59 I N -0.383 119.594 120.570 -0.988 0.000 2.145 59 I HA -0.335 3.755 4.170 -0.134 0.000 0.244 59 I C 2.686 178.775 176.117 -0.046 0.000 1.075 59 I CA 1.938 63.105 61.300 -0.223 0.000 1.332 59 I CB -0.159 37.824 38.000 -0.030 0.000 1.033 59 I HN 0.653 nan 8.210 nan 0.000 0.410 60 R N 0.908 121.304 120.500 -0.173 0.000 2.080 60 R HA -0.204 4.056 4.340 -0.134 0.000 0.236 60 R C 2.588 178.854 176.300 -0.056 0.000 1.137 60 R CA 1.597 57.645 56.100 -0.086 0.000 0.943 60 R CB -0.273 29.957 30.300 -0.117 0.000 0.846 60 R HN 0.224 nan 8.270 nan 0.000 0.431 61 R N -0.257 120.136 120.500 -0.178 0.000 2.096 61 R HA -0.158 4.102 4.340 -0.134 0.000 0.235 61 R C 1.904 178.262 176.300 0.097 0.000 1.127 61 R CA 1.614 57.654 56.100 -0.098 0.000 0.968 61 R CB -0.239 29.936 30.300 -0.210 0.000 0.861 61 R HN 0.400 nan 8.270 nan 0.000 0.440 62 W N 0.821 122.139 121.300 0.029 0.000 2.392 62 W HA -0.071 4.512 4.660 -0.129 0.000 0.279 62 W C 1.793 178.482 176.519 0.283 0.000 1.225 62 W CA 0.274 57.643 57.345 0.040 0.000 1.233 62 W CB -0.569 28.786 29.460 -0.175 0.000 1.122 62 W HN 0.039 nan 8.180 nan 0.000 0.561 63 R N 0.910 121.730 120.500 0.534 0.000 2.341 63 R HA -0.101 4.159 4.340 -0.134 0.000 0.213 63 R C 1.438 177.878 176.300 0.233 0.000 1.082 63 R CA 0.661 56.980 56.100 0.365 0.000 1.017 63 R CB -0.581 29.801 30.300 0.137 0.000 0.860 63 R HN 0.306 nan 8.270 nan 0.000 0.473 64 K N -0.483 120.042 120.400 0.208 0.000 2.487 64 K HA 0.109 4.349 4.320 -0.134 0.000 0.192 64 K C 1.169 177.860 176.600 0.153 0.000 1.027 64 K CA 0.718 57.092 56.287 0.144 0.000 1.054 64 K CB 0.506 33.071 32.500 0.108 0.000 0.824 64 K HN 0.102 nan 8.250 nan 0.000 0.510 65 A N -0.644 122.295 122.820 0.198 0.000 1.554 65 A HA 0.023 4.263 4.320 -0.134 0.000 0.198 65 A C 0.527 178.248 177.584 0.227 0.000 1.649 65 A CA 0.162 52.305 52.037 0.177 0.000 1.362 65 A CB -0.311 18.751 19.000 0.103 0.000 1.254 65 A HN 0.400 nan 8.150 nan 0.000 0.492 66 W N -0.818 120.412 121.300 -0.117 0.000 0.887 66 W HA -0.389 4.189 4.660 -0.136 0.000 0.219 66 W C 0.699 176.891 176.519 -0.545 0.000 0.925 66 W CA 2.611 59.724 57.345 -0.387 0.000 0.396 66 W CB -1.369 27.751 29.460 -0.565 0.000 1.910 66 W HN 0.446 nan 8.180 nan 0.000 1.267 67 F N 1.728 121.779 119.950 0.169 0.000 2.695 67 F HA 0.151 4.598 4.527 -0.133 0.000 0.303 67 F C 1.765 177.571 175.800 0.011 0.000 1.091 67 F CA 0.709 58.753 58.000 0.074 0.000 1.300 67 F CB -0.471 38.607 39.000 0.129 0.000 1.071 67 F HN -0.163 nan 8.300 nan 0.000 0.578 68 S N 0.618 116.392 115.700 0.124 0.000 2.612 68 S HA 0.358 4.748 4.470 -0.134 0.000 0.253 68 S C 1.594 176.196 174.600 0.005 0.000 1.346 68 S CA -0.181 58.060 58.200 0.069 0.000 0.976 68 S CB 0.947 64.176 63.200 0.048 0.000 0.949 68 S HN 0.175 nan 8.310 nan 0.000 0.584 69 A N 1.567 124.387 122.820 -0.001 0.000 1.841 69 A HA 0.104 4.344 4.320 -0.134 0.000 0.214 69 A C 0.294 177.838 177.584 -0.066 0.000 1.195 69 A CA 1.219 53.241 52.037 -0.026 0.000 0.611 69 A CB -2.059 16.934 19.000 -0.011 0.000 0.835 69 A HN 0.812 nan 8.150 nan 0.000 0.443 70 P HA -0.145 nan 4.420 nan 0.000 0.212 70 P C 1.419 178.625 177.300 -0.156 0.000 1.180 70 P CA 1.106 64.161 63.100 -0.075 0.000 0.906 70 P CB -0.238 31.444 31.700 -0.031 0.000 0.782 71 I N 0.537 121.003 120.570 -0.173 0.000 2.194 71 I HA -0.214 3.875 4.170 -0.134 0.000 0.246 71 I C 2.586 178.341 176.117 -0.602 0.000 1.093 71 I CA 1.581 62.664 61.300 -0.361 0.000 1.355 71 I CB -1.465 36.392 38.000 -0.237 0.000 1.046 71 I HN 0.084 nan 8.210 nan 0.000 0.413 72 K N 0.680 120.833 120.400 -0.411 0.000 2.147 72 K HA -0.113 4.127 4.320 -0.134 0.000 0.205 72 K C 2.135 178.516 176.600 -0.365 0.000 1.049 72 K CA 1.381 57.423 56.287 -0.408 0.000 0.936 72 K CB 0.032 32.417 32.500 -0.193 0.000 0.722 72 K HN 0.301 nan 8.250 nan 0.000 0.446 73 A N 0.994 123.646 122.820 -0.280 0.000 1.930 73 A HA -0.097 4.142 4.320 -0.134 0.000 0.215 73 A C 1.702 179.138 177.584 -0.247 0.000 1.176 73 A CA 1.077 52.989 52.037 -0.209 0.000 0.632 73 A CB -0.258 18.666 19.000 -0.127 0.000 0.819 73 A HN 0.379 nan 8.150 nan 0.000 0.445 74 E N 0.152 120.151 120.200 -0.334 0.000 2.077 74 E HA -0.197 4.072 4.350 -0.134 0.000 0.193 74 E C 2.213 178.547 176.600 -0.444 0.000 0.989 74 E CA 1.072 57.297 56.400 -0.291 0.000 0.800 74 E CB -0.275 29.288 29.700 -0.227 0.000 0.746 74 E HN 0.531 nan 8.360 nan 0.000 0.452 75 R N 1.200 121.168 120.500 -0.887 0.000 2.083 75 R HA -0.185 4.074 4.340 -0.134 0.000 0.237 75 R C 2.448 178.572 176.300 -0.294 0.000 1.137 75 R CA 1.782 57.379 56.100 -0.838 0.000 0.951 75 R CB -0.383 29.282 30.300 -1.057 0.000 0.851 75 R HN 0.048 nan 8.270 nan 0.000 0.434 76 K N 1.194 121.434 120.400 -0.267 0.000 2.032 76 K HA -0.133 4.107 4.320 -0.134 0.000 0.209 76 K C 2.031 178.577 176.600 -0.090 0.000 1.048 76 K CA 1.853 58.054 56.287 -0.143 0.000 0.927 76 K CB -0.335 32.090 32.500 -0.125 0.000 0.712 76 K HN 0.127 nan 8.250 nan 0.000 0.441 77 A N 0.393 123.169 122.820 -0.074 0.000 1.902 77 A HA -0.085 4.155 4.320 -0.134 0.000 0.217 77 A C 2.160 179.760 177.584 0.026 0.000 1.181 77 A CA 1.459 53.485 52.037 -0.018 0.000 0.623 77 A CB -0.986 18.016 19.000 0.003 0.000 0.818 77 A HN 0.577 nan 8.150 nan 0.000 0.443 78 F N 1.030 120.955 119.950 -0.041 0.000 2.095 78 F HA -0.198 4.248 4.527 -0.134 0.000 0.298 78 F C 2.237 178.056 175.800 0.031 0.000 1.104 78 F CA 1.990 60.018 58.000 0.047 0.000 1.232 78 F CB -0.405 38.690 39.000 0.158 0.000 0.987 78 F HN 0.135 nan 8.300 nan 0.000 0.475 79 R N 0.385 120.670 120.500 -0.359 0.000 2.105 79 R HA -0.157 4.103 4.340 -0.134 0.000 0.239 79 R C 2.159 178.278 176.300 -0.303 0.000 1.135 79 R CA 1.884 57.735 56.100 -0.415 0.000 0.967 79 R CB -0.505 29.706 30.300 -0.147 0.000 0.861 79 R HN 0.473 nan 8.270 nan 0.000 0.442 80 E N 0.261 120.353 120.200 -0.180 0.000 2.107 80 E HA -0.122 4.147 4.350 -0.134 0.000 0.191 80 E C 2.035 178.571 176.600 -0.107 0.000 0.982 80 E CA 1.015 57.352 56.400 -0.104 0.000 0.809 80 E CB -0.049 29.618 29.700 -0.055 0.000 0.756 80 E HN 0.371 nan 8.360 nan 0.000 0.459 81 A N 1.266 124.006 122.820 -0.134 0.000 1.930 81 A HA -0.132 4.107 4.320 -0.134 0.000 0.217 81 A C 2.153 179.661 177.584 -0.126 0.000 1.175 81 A CA 0.828 52.816 52.037 -0.082 0.000 0.627 81 A CB -0.418 18.574 19.000 -0.013 0.000 0.815 81 A HN 0.219 nan 8.150 nan 0.000 0.443 82 L N -0.086 120.926 121.223 -0.350 0.000 2.017 82 L HA -0.128 4.132 4.340 -0.134 0.000 0.208 82 L C 1.879 178.675 176.870 -0.124 0.000 1.073 82 L CA 2.125 56.774 54.840 -0.318 0.000 0.745 82 L CB -0.615 41.037 42.059 -0.677 0.000 0.894 82 L HN 0.495 nan 8.230 nan 0.000 0.432 83 Q N -0.703 118.992 119.800 -0.175 0.000 2.282 83 Q HA 0.196 4.456 4.340 -0.134 0.000 0.205 83 Q C 1.827 177.865 176.000 0.065 0.000 0.915 83 Q CA 0.352 56.068 55.803 -0.145 0.000 0.949 83 Q CB 0.034 28.623 28.738 -0.248 0.000 1.035 83 Q HN 0.637 nan 8.270 nan 0.000 0.484 84 A N 0.958 123.798 122.820 0.033 0.000 2.015 84 A HA -0.083 4.156 4.320 -0.134 0.000 0.219 84 A C 0.661 178.248 177.584 0.005 0.000 1.163 84 A CA 1.043 53.098 52.037 0.030 0.000 0.646 84 A CB 0.237 19.247 19.000 0.017 0.000 0.806 84 A HN 0.135 nan 8.150 nan 0.000 0.448 85 K N -0.279 120.095 120.400 -0.044 0.000 2.395 85 K HA 0.411 4.651 4.320 -0.134 0.000 0.247 85 K C -1.498 174.949 176.600 -0.255 0.000 0.973 85 K CA -0.965 55.176 56.287 -0.243 0.000 0.828 85 K CB 1.066 33.241 32.500 -0.542 0.000 1.272 85 K HN 0.007 nan 8.250 nan 0.000 0.439 86 N N 2.062 120.605 118.700 -0.262 0.000 2.546 86 N HA 0.208 4.868 4.740 -0.134 0.000 0.238 86 N C -1.196 174.197 175.510 -0.195 0.000 0.984 86 N CA -0.251 52.731 53.050 -0.113 0.000 0.935 86 N CB 0.404 38.846 38.487 -0.076 0.000 1.122 86 N HN 0.394 nan 8.380 nan 0.000 0.510 87 Y N 0.384 120.723 120.300 0.065 0.000 2.301 87 Y HA 0.104 4.577 4.550 -0.129 0.000 0.328 87 Y C 1.748 177.665 175.900 0.029 0.000 1.242 87 Y CA -0.362 57.758 58.100 0.035 0.000 1.323 87 Y CB 0.990 39.471 38.460 0.035 0.000 1.266 87 Y HN 0.371 nan 8.280 nan 0.000 0.527 88 D N 1.140 121.636 120.400 0.159 0.000 2.317 88 D HA 0.161 4.720 4.640 -0.134 0.000 0.211 88 D C -0.019 176.348 176.300 0.112 0.000 0.966 88 D CA 0.820 54.876 54.000 0.093 0.000 0.876 88 D CB 0.291 41.114 40.800 0.039 0.000 0.927 88 D HN 0.489 nan 8.370 nan 0.000 0.519 89 A N 0.102 123.002 122.820 0.133 0.000 2.565 89 A HA 0.433 4.673 4.320 -0.134 0.000 0.298 89 A C -1.295 176.318 177.584 0.049 0.000 1.062 89 A CA -0.618 51.486 52.037 0.112 0.000 0.723 89 A CB 1.359 20.343 19.000 -0.026 0.000 1.282 89 A HN -0.103 nan 8.150 nan 0.000 0.400 90 V N 3.295 123.255 119.914 0.075 0.000 2.357 90 V HA 0.467 4.507 4.120 -0.134 0.000 0.284 90 V C -0.354 175.705 176.094 -0.058 0.000 1.018 90 V CA -0.143 62.130 62.300 -0.045 0.000 0.841 90 V CB 1.200 33.026 31.823 0.004 0.000 0.991 90 V HN 0.679 nan 8.190 nan 0.000 0.437 91 I N 4.036 124.488 120.570 -0.197 0.000 2.359 91 I HA 0.325 4.414 4.170 -0.134 0.000 0.284 91 I C -0.333 175.641 176.117 -0.238 0.000 1.018 91 I CA -0.323 60.817 61.300 -0.266 0.000 1.173 91 I CB 1.496 39.161 38.000 -0.558 0.000 1.326 91 I HN 0.511 nan 8.210 nan 0.000 0.462 92 D N 6.253 126.513 120.400 -0.234 0.000 2.393 92 D HA 0.279 4.838 4.640 -0.134 0.000 0.232 92 D C 0.590 176.797 176.300 -0.155 0.000 1.192 92 D CA -0.100 53.790 54.000 -0.182 0.000 0.882 92 D CB 1.671 42.358 40.800 -0.189 0.000 1.038 92 D HN 0.652 nan 8.370 nan 0.000 0.499 93 A N 3.759 126.523 122.820 -0.093 0.000 2.345 93 A HA 0.026 4.266 4.320 -0.134 0.000 0.225 93 A C 1.643 179.208 177.584 -0.032 0.000 1.243 93 A CA 0.091 52.100 52.037 -0.045 0.000 0.875 93 A CB 0.112 19.101 19.000 -0.020 0.000 0.929 93 A HN 0.589 nan 8.150 nan 0.000 0.502 94 Q N -0.769 119.022 119.800 -0.014 0.000 2.226 94 Q HA 0.278 4.538 4.340 -0.134 0.000 0.199 94 Q C 1.208 177.222 176.000 0.023 0.000 0.945 94 Q CA 1.049 56.856 55.803 0.006 0.000 0.861 94 Q CB 0.019 28.768 28.738 0.019 0.000 0.953 94 Q HN 0.851 nan 8.270 nan 0.000 0.490 95 G N 1.035 109.881 108.800 0.077 0.000 2.249 95 G HA2 -0.250 3.630 3.960 -0.134 0.000 0.273 95 G HA3 -0.250 3.630 3.960 -0.134 0.000 0.273 95 G C -0.443 174.488 174.900 0.052 0.000 1.036 95 G CA 0.537 45.713 45.100 0.126 0.000 0.824 95 G HN 0.276 nan 8.290 nan 0.000 0.504 96 L N -0.763 120.477 121.223 0.029 0.000 2.346 96 L HA 0.413 4.673 4.340 -0.134 0.000 0.274 96 L C 1.931 178.761 176.870 -0.065 0.000 1.007 96 L CA -1.295 53.531 54.840 -0.024 0.000 0.818 96 L CB 1.779 43.823 42.059 -0.025 0.000 1.284 96 L HN -0.055 nan 8.230 nan 0.000 0.424 97 V N 2.084 121.944 119.914 -0.090 0.000 2.287 97 V HA -0.295 3.744 4.120 -0.134 0.000 0.248 97 V C 2.355 178.321 176.094 -0.213 0.000 1.053 97 V CA 1.974 64.181 62.300 -0.156 0.000 1.027 97 V CB -0.487 31.294 31.823 -0.070 0.000 0.646 97 V HN 0.777 nan 8.190 nan 0.000 0.447 98 K N 0.507 120.833 120.400 -0.123 0.000 2.001 98 K HA -0.219 4.020 4.320 -0.134 0.000 0.214 98 K C 2.334 178.888 176.600 -0.076 0.000 1.050 98 K CA 2.135 58.364 56.287 -0.096 0.000 0.934 98 K CB -0.316 32.146 32.500 -0.063 0.000 0.718 98 K HN 0.649 nan 8.250 nan 0.000 0.443 99 S N -0.213 115.455 115.700 -0.053 0.000 2.481 99 S HA 0.013 4.403 4.470 -0.134 0.000 0.231 99 S C 1.982 176.558 174.600 -0.039 0.000 0.996 99 S CA 0.666 58.859 58.200 -0.012 0.000 0.942 99 S CB 0.150 63.359 63.200 0.014 0.000 0.768 99 S HN 0.358 nan 8.310 nan 0.000 0.520 100 A N 1.763 124.494 122.820 -0.148 0.000 1.930 100 A HA 0.517 4.756 4.320 -0.134 0.000 0.215 100 A C 2.417 179.712 177.584 -0.481 0.000 1.176 100 A CA 1.197 53.101 52.037 -0.222 0.000 0.632 100 A CB -1.145 17.665 19.000 -0.317 0.000 0.819 100 A HN 0.723 nan 8.150 nan 0.000 0.445 101 A N -0.493 121.919 122.820 -0.680 0.000 1.935 101 A HA 0.208 4.448 4.320 -0.134 0.000 0.214 101 A C 1.992 179.521 177.584 -0.092 0.000 1.178 101 A CA 1.077 52.777 52.037 -0.561 0.000 0.640 101 A CB -0.382 18.331 19.000 -0.479 0.000 0.825 101 A HN 0.418 nan 8.150 nan 0.000 0.447 102 L N -0.975 120.247 121.223 -0.001 0.000 2.446 102 L HA 0.024 4.283 4.340 -0.134 0.000 0.219 102 L C 1.606 178.622 176.870 0.242 0.000 1.116 102 L CA 0.263 55.207 54.840 0.174 0.000 0.844 102 L CB 0.025 42.235 42.059 0.252 0.000 0.970 102 L HN 0.247 nan 8.230 nan 0.000 0.457 103 V N -2.202 117.810 119.914 0.164 0.000 3.671 103 V HA -0.077 3.963 4.120 -0.134 0.000 0.202 103 V C 2.186 178.358 176.094 0.131 0.000 1.188 103 V CA 1.106 63.538 62.300 0.221 0.000 1.325 103 V CB -0.009 31.954 31.823 0.234 0.000 1.470 103 V HN 0.261 nan 8.190 nan 0.000 0.520 104 T N 1.003 115.621 114.554 0.106 0.000 2.778 104 T HA -0.307 3.963 4.350 -0.134 0.000 0.269 104 T C 1.951 176.734 174.700 0.138 0.000 1.050 104 T CA 2.363 64.530 62.100 0.111 0.000 1.137 104 T CB -0.401 68.557 68.868 0.150 0.000 0.860 104 T HN 0.399 nan 8.240 nan 0.000 0.468 105 R N -0.392 120.196 120.500 0.146 0.000 2.189 105 R HA 0.009 4.269 4.340 -0.134 0.000 0.223 105 R C 1.719 178.098 176.300 0.132 0.000 1.092 105 R CA 1.030 57.247 56.100 0.195 0.000 0.989 105 R CB -0.269 30.189 30.300 0.264 0.000 0.876 105 R HN 0.412 nan 8.270 nan 0.000 0.457 106 L N 0.489 121.760 121.223 0.080 0.000 2.554 106 L HA 0.309 4.569 4.340 -0.134 0.000 0.225 106 L C 0.849 177.655 176.870 -0.106 0.000 1.104 106 L CA 0.516 55.361 54.840 0.009 0.000 0.866 106 L CB 0.120 42.185 42.059 0.011 0.000 1.047 106 L HN 0.115 nan 8.230 nan 0.000 0.468 107 A N -1.347 121.442 122.820 -0.051 0.000 2.366 107 A HA 0.264 4.504 4.320 -0.134 0.000 0.249 107 A C -0.412 177.145 177.584 -0.045 0.000 1.084 107 A CA -0.182 51.807 52.037 -0.080 0.000 0.794 107 A CB -0.081 18.933 19.000 0.023 0.000 1.034 107 A HN 0.241 nan 8.150 nan 0.000 0.491 108 H N 0.084 119.248 119.070 0.157 0.000 2.552 108 H HA 0.572 5.048 4.556 -0.133 0.000 0.311 108 H C 0.716 176.145 175.328 0.169 0.000 1.071 108 H CA 0.712 56.834 56.048 0.123 0.000 1.307 108 H CB 0.819 30.622 29.762 0.070 0.000 1.416 108 H HN 1.259 nan 8.280 nan 0.000 0.464 109 G N 0.982 109.930 108.800 0.247 0.000 2.340 109 G HA2 -0.084 3.796 3.960 -0.134 0.000 0.527 109 G HA3 -0.084 3.796 3.960 -0.134 0.000 0.527 109 G C -1.202 173.784 174.900 0.144 0.000 1.381 109 G CA -0.984 44.231 45.100 0.193 0.000 1.001 109 G HN 0.448 nan 8.290 nan 0.000 0.626 110 V N 1.216 121.203 119.914 0.121 0.000 2.450 110 V HA 0.184 4.224 4.120 -0.134 0.000 0.281 110 V C 0.873 177.012 176.094 0.075 0.000 1.019 110 V CA 0.390 62.731 62.300 0.068 0.000 1.062 110 V CB 0.400 32.258 31.823 0.060 0.000 0.979 110 V HN 0.584 nan 8.190 nan 0.000 0.477 111 K N 5.529 125.944 120.400 0.024 0.000 2.276 111 K HA 0.403 4.642 4.320 -0.134 0.000 0.285 111 K C -0.269 176.266 176.600 -0.109 0.000 1.062 111 K CA -0.321 55.991 56.287 0.042 0.000 0.918 111 K CB 0.542 33.133 32.500 0.151 0.000 1.055 111 K HN 0.693 nan 8.250 nan 0.000 0.477 112 H N 1.039 120.041 119.070 -0.113 0.000 2.469 112 H HA 0.545 5.020 4.556 -0.135 0.000 0.342 112 H C 0.103 175.133 175.328 -0.496 0.000 1.115 112 H CA -0.729 55.225 56.048 -0.157 0.000 1.204 112 H CB 2.189 31.928 29.762 -0.038 0.000 1.492 112 H HN 0.879 nan 8.280 nan 0.000 0.499 113 G N 1.320 109.828 108.800 -0.487 0.000 2.550 113 G HA2 0.338 4.218 3.960 -0.134 0.000 0.293 113 G HA3 0.338 4.218 3.960 -0.134 0.000 0.293 113 G C -1.022 173.793 174.900 -0.142 0.000 1.402 113 G CA -0.929 43.633 45.100 -0.897 0.000 0.784 113 G HN 0.409 nan 8.290 nan 0.000 0.482 114 M N 1.284 120.919 119.600 0.059 0.000 2.241 114 M HA 0.262 4.662 4.480 -0.134 0.000 0.335 114 M C 0.397 176.853 176.300 0.259 0.000 1.122 114 M CA -0.582 54.812 55.300 0.156 0.000 1.164 114 M CB 0.784 33.431 32.600 0.079 0.000 1.459 114 M HN 0.759 nan 8.290 nan 0.000 0.461 115 D N 0.741 121.251 120.400 0.182 0.000 2.414 115 D HA -0.083 4.476 4.640 -0.134 0.000 0.251 115 D C 0.788 177.207 176.300 0.198 0.000 1.252 115 D CA -0.383 53.743 54.000 0.210 0.000 0.999 115 D CB 0.293 41.221 40.800 0.212 0.000 1.093 115 D HN 0.705 nan 8.370 nan 0.000 0.515 116 W N 0.096 121.433 121.300 0.061 0.000 2.321 116 W HA -0.252 4.335 4.660 -0.122 0.000 0.306 116 W C 1.530 178.070 176.519 0.036 0.000 1.217 116 W CA 1.855 59.224 57.345 0.040 0.000 1.257 116 W CB -0.140 29.336 29.460 0.027 0.000 1.145 116 W HN 0.447 nan 8.180 nan 0.000 0.509 117 Q N -1.064 118.903 119.800 0.278 0.000 2.297 117 Q HA -0.109 4.151 4.340 -0.134 0.000 0.204 117 Q C 2.015 178.007 176.000 -0.013 0.000 0.962 117 Q CA 2.516 58.421 55.803 0.169 0.000 0.879 117 Q CB -0.463 28.429 28.738 0.256 0.000 0.947 117 Q HN 0.316 nan 8.270 nan 0.000 0.462 118 T N -3.951 110.558 114.554 -0.075 0.000 2.959 118 T HA 0.494 4.763 4.350 -0.134 0.000 0.254 118 T C 0.806 175.455 174.700 -0.085 0.000 1.003 118 T CA -0.001 62.019 62.100 -0.133 0.000 0.950 118 T CB 0.140 68.851 68.868 -0.261 0.000 1.090 118 T HN 0.148 nan 8.240 nan 0.000 0.503 119 A N 1.987 124.773 122.820 -0.058 0.000 2.483 119 A HA 0.410 4.650 4.320 -0.134 0.000 0.238 119 A C 1.639 179.172 177.584 -0.085 0.000 1.070 119 A CA -0.342 51.674 52.037 -0.035 0.000 0.770 119 A CB 0.074 19.075 19.000 0.001 0.000 1.008 119 A HN 0.409 nan 8.150 nan 0.000 0.497 120 R N 0.233 120.697 120.500 -0.060 0.000 2.127 120 R HA -0.106 4.153 4.340 -0.134 0.000 0.238 120 R C -0.339 175.900 176.300 -0.102 0.000 1.134 120 R CA 1.638 57.695 56.100 -0.072 0.000 0.975 120 R CB 0.052 30.321 30.300 -0.051 0.000 0.865 120 R HN 0.850 nan 8.270 nan 0.000 0.447 121 E N -0.373 119.757 120.200 -0.117 0.000 2.331 121 E HA 0.158 4.428 4.350 -0.134 0.000 0.243 121 E C -2.227 174.211 176.600 -0.270 0.000 0.925 121 E CA -1.907 54.394 56.400 -0.166 0.000 0.760 121 E CB 1.966 31.600 29.700 -0.111 0.000 1.254 121 E HN 0.029 nan 8.360 nan 0.000 0.419 122 P HA -0.266 nan 4.420 nan 0.000 0.222 122 P C 1.171 177.966 177.300 -0.842 0.000 1.157 122 P CA 1.331 63.869 63.100 -0.938 0.000 0.905 122 P CB 0.254 30.943 31.700 -1.686 0.000 0.792 123 L N -1.774 119.095 121.223 -0.591 0.000 2.187 123 L HA -0.188 4.071 4.340 -0.134 0.000 0.213 123 L C 2.343 179.233 176.870 0.034 0.000 1.100 123 L CA 1.217 55.957 54.840 -0.168 0.000 0.765 123 L CB -0.907 41.147 42.059 -0.009 0.000 0.904 123 L HN -0.015 nan 8.230 nan 0.000 0.437 124 A N -0.203 122.601 122.820 -0.027 0.000 2.070 124 A HA -0.213 4.027 4.320 -0.134 0.000 0.220 124 A C 2.487 179.897 177.584 -0.291 0.000 1.159 124 A CA 1.705 53.746 52.037 0.007 0.000 0.656 124 A CB -0.556 18.431 19.000 -0.021 0.000 0.800 124 A HN 0.540 nan 8.150 nan 0.000 0.453 125 S N -0.049 115.518 115.700 -0.221 0.000 2.447 125 S HA -0.033 4.357 4.470 -0.134 0.000 0.233 125 S C 1.651 176.097 174.600 -0.257 0.000 1.006 125 S CA 1.103 59.153 58.200 -0.251 0.000 0.957 125 S CB -0.624 62.644 63.200 0.113 0.000 0.773 125 S HN 0.487 nan 8.310 nan 0.000 0.507 126 L N -0.608 120.514 121.223 -0.168 0.000 2.456 126 L HA 0.098 4.358 4.340 -0.134 0.000 0.224 126 L C 1.207 177.787 176.870 -0.483 0.000 1.148 126 L CA 0.923 55.598 54.840 -0.275 0.000 0.825 126 L CB -0.594 41.269 42.059 -0.326 0.000 0.937 126 L HN 0.347 nan 8.230 nan 0.000 0.450 127 F N -1.883 117.842 119.950 -0.374 0.000 2.727 127 F HA 0.128 4.575 4.527 -0.133 0.000 0.302 127 F C 0.402 176.143 175.800 -0.098 0.000 1.097 127 F CA -0.505 57.348 58.000 -0.245 0.000 1.330 127 F CB -0.060 38.810 39.000 -0.217 0.000 1.084 127 F HN -0.094 nan 8.300 nan 0.000 0.578 128 Y N -0.139 120.237 120.300 0.126 0.000 2.453 128 Y HA 0.351 4.818 4.550 -0.137 0.000 0.326 128 Y C 1.175 177.059 175.900 -0.027 0.000 1.186 128 Y CA -2.116 56.012 58.100 0.047 0.000 1.200 128 Y CB 0.229 38.706 38.460 0.028 0.000 1.247 128 Y HN -0.201 nan 8.280 nan 0.000 0.482 129 N N 0.659 119.417 118.700 0.097 0.000 2.305 129 N HA 0.001 4.661 4.740 -0.134 0.000 0.179 129 N C -0.105 175.340 175.510 -0.109 0.000 1.019 129 N CA 0.736 53.771 53.050 -0.025 0.000 0.869 129 N CB 0.297 38.746 38.487 -0.064 0.000 1.000 129 N HN 0.402 nan 8.380 nan 0.000 0.431 130 R N 1.858 122.216 120.500 -0.236 0.000 2.288 130 R HA 0.321 4.581 4.340 -0.134 0.000 0.326 130 R C -0.635 175.436 176.300 -0.383 0.000 0.959 130 R CA -0.480 55.387 56.100 -0.388 0.000 0.834 130 R CB 1.194 31.103 30.300 -0.651 0.000 1.157 130 R HN -0.075 nan 8.270 nan 0.000 0.470 131 K N 2.843 123.080 120.400 -0.270 0.000 2.183 131 K HA 0.352 4.591 4.320 -0.134 0.000 0.274 131 K C -0.193 176.244 176.600 -0.272 0.000 1.009 131 K CA -0.318 55.902 56.287 -0.112 0.000 0.888 131 K CB 0.972 33.506 32.500 0.057 0.000 1.078 131 K HN 0.366 nan 8.250 nan 0.000 0.459 132 H N 0.983 120.119 119.070 0.110 0.000 2.572 132 H HA 0.162 4.637 4.556 -0.136 0.000 0.359 132 H C -0.740 174.655 175.328 0.113 0.000 1.134 132 H CA -0.551 55.557 56.048 0.100 0.000 1.187 132 H CB 1.538 31.337 29.762 0.061 0.000 1.597 132 H HN 0.555 nan 8.280 nan 0.000 0.524 133 H N 4.503 123.674 119.070 0.168 0.000 2.761 133 H HA 0.130 4.611 4.556 -0.126 0.000 0.284 133 H C -0.763 174.616 175.328 0.085 0.000 1.105 133 H CA -0.398 55.716 56.048 0.110 0.000 1.352 133 H CB 0.074 29.888 29.762 0.086 0.000 1.423 133 H HN 0.359 nan 8.280 nan 0.000 0.464 134 I N 4.862 125.344 120.570 -0.147 0.000 2.359 134 I HA 0.180 4.270 4.170 -0.134 0.000 0.284 134 I C 0.808 176.828 176.117 -0.161 0.000 1.018 134 I CA -0.824 60.428 61.300 -0.080 0.000 1.173 134 I CB 0.400 38.370 38.000 -0.049 0.000 1.326 134 I HN 0.565 nan 8.210 nan 0.000 0.462 135 A N 6.765 129.549 122.820 -0.060 0.000 2.584 135 A HA 0.005 4.244 4.320 -0.134 0.000 0.239 135 A C 1.395 178.949 177.584 -0.051 0.000 1.043 135 A CA 0.425 52.445 52.037 -0.028 0.000 0.756 135 A CB 0.156 19.189 19.000 0.055 0.000 0.963 135 A HN 0.773 nan 8.150 nan 0.000 0.511 136 K N 1.201 121.569 120.400 -0.053 0.000 2.103 136 K HA -0.102 4.138 4.320 -0.134 0.000 0.204 136 K C 1.275 177.853 176.600 -0.036 0.000 1.052 136 K CA 1.258 57.514 56.287 -0.052 0.000 0.945 136 K CB 0.062 32.534 32.500 -0.046 0.000 0.722 136 K HN 0.844 nan 8.250 nan 0.000 0.443 137 Q N 1.946 121.737 119.800 -0.014 0.000 2.945 137 Q HA -0.005 4.254 4.340 -0.134 0.000 0.323 137 Q C -0.924 175.077 176.000 0.002 0.000 1.188 137 Q CA 0.079 55.878 55.803 -0.007 0.000 0.929 137 Q CB -0.009 28.732 28.738 0.005 0.000 1.531 137 Q HN 0.240 nan 8.270 nan 0.000 0.444 138 Q N -0.443 119.352 119.800 -0.008 0.000 2.495 138 Q HA 0.287 4.547 4.340 -0.134 0.000 0.287 138 Q C -0.981 175.024 176.000 0.007 0.000 1.078 138 Q CA -0.970 54.844 55.803 0.019 0.000 0.793 138 Q CB 1.427 30.171 28.738 0.011 0.000 1.459 138 Q HN 0.333 nan 8.270 nan 0.000 0.422 139 H N 0.330 119.381 119.070 -0.031 0.000 2.790 139 H HA 0.104 4.665 4.556 0.008 0.000 0.358 139 H C 0.670 175.903 175.328 -0.159 0.000 1.103 139 H CA 0.966 56.974 56.048 -0.067 0.000 1.426 139 H CB 1.437 31.210 29.762 0.017 0.000 1.424 139 H HN 0.901 nan 8.280 nan 0.000 0.599 140 A N 4.960 127.405 122.820 -0.624 0.000 1.915 140 A HA -0.215 4.025 4.320 -0.134 0.000 0.220 140 A C 2.686 180.154 177.584 -0.192 0.000 1.198 140 A CA 2.183 53.998 52.037 -0.371 0.000 0.647 140 A CB -0.977 17.756 19.000 -0.445 0.000 0.825 140 A HN 0.572 nan 8.150 nan 0.000 0.456 141 V N 0.062 119.943 119.914 -0.055 0.000 2.287 141 V HA -0.247 3.793 4.120 -0.134 0.000 0.248 141 V C 2.605 178.497 176.094 -0.335 0.000 1.053 141 V CA 2.282 64.393 62.300 -0.316 0.000 1.027 141 V CB -0.701 30.583 31.823 -0.899 0.000 0.646 141 V HN 0.554 nan 8.190 nan 0.000 0.447 142 E N -0.006 120.060 120.200 -0.223 0.000 2.107 142 E HA -0.137 4.133 4.350 -0.134 0.000 0.191 142 E C 2.392 178.925 176.600 -0.111 0.000 0.982 142 E CA 0.875 57.191 56.400 -0.140 0.000 0.809 142 E CB -0.291 29.390 29.700 -0.031 0.000 0.756 142 E HN 0.588 nan 8.360 nan 0.000 0.459 143 R N 0.190 120.628 120.500 -0.103 0.000 2.081 143 R HA -0.060 4.199 4.340 -0.134 0.000 0.235 143 R C 2.384 178.624 176.300 -0.101 0.000 1.131 143 R CA 1.683 57.730 56.100 -0.089 0.000 0.960 143 R CB -0.536 29.709 30.300 -0.091 0.000 0.856 143 R HN 0.099 nan 8.270 nan 0.000 0.436 144 T N 0.844 115.307 114.554 -0.152 0.000 2.821 144 T HA -0.088 4.182 4.350 -0.134 0.000 0.267 144 T C 1.785 176.340 174.700 -0.241 0.000 1.046 144 T CA 1.167 63.149 62.100 -0.197 0.000 1.139 144 T CB -0.103 68.578 68.868 -0.312 0.000 0.871 144 T HN 0.301 nan 8.240 nan 0.000 0.454 145 R N 0.885 121.236 120.500 -0.248 0.000 2.081 145 R HA -0.031 4.229 4.340 -0.134 0.000 0.235 145 R C 2.550 178.813 176.300 -0.062 0.000 1.131 145 R CA 1.250 57.242 56.100 -0.179 0.000 0.960 145 R CB -0.195 30.018 30.300 -0.145 0.000 0.856 145 R HN 0.496 nan 8.270 nan 0.000 0.436 146 E N 0.824 120.981 120.200 -0.072 0.000 2.077 146 E HA -0.199 4.071 4.350 -0.134 0.000 0.193 146 E C 1.916 178.455 176.600 -0.102 0.000 0.989 146 E CA 0.825 57.181 56.400 -0.073 0.000 0.800 146 E CB 0.041 29.712 29.700 -0.050 0.000 0.746 146 E HN 0.097 nan 8.360 nan 0.000 0.452 147 L N 0.251 121.443 121.223 -0.052 0.000 2.042 147 L HA -0.165 4.095 4.340 -0.134 0.000 0.210 147 L C 1.966 178.784 176.870 -0.088 0.000 1.076 147 L CA 1.683 56.486 54.840 -0.062 0.000 0.749 147 L CB -0.599 41.483 42.059 0.040 0.000 0.893 147 L HN 0.124 nan 8.230 nan 0.000 0.432 148 F N -0.132 119.658 119.950 -0.265 0.000 2.113 148 F HA -0.091 4.359 4.527 -0.129 0.000 0.297 148 F C 2.526 178.053 175.800 -0.455 0.000 1.103 148 F CA 1.087 58.938 58.000 -0.248 0.000 1.248 148 F CB -1.414 37.528 39.000 -0.097 0.000 0.999 148 F HN 0.194 nan 8.300 nan 0.000 0.475 149 A N 0.083 122.649 122.820 -0.424 0.000 1.865 149 A HA -0.231 4.008 4.320 -0.134 0.000 0.217 149 A C 2.255 179.424 177.584 -0.692 0.000 1.191 149 A CA 1.908 53.300 52.037 -1.075 0.000 0.623 149 A CB -0.721 17.924 19.000 -0.590 0.000 0.826 149 A HN 0.342 nan 8.150 nan 0.000 0.444 150 K N -0.095 120.024 120.400 -0.469 0.000 2.209 150 K HA -0.048 4.192 4.320 -0.134 0.000 0.204 150 K C 2.183 178.455 176.600 -0.546 0.000 1.048 150 K CA 1.405 57.422 56.287 -0.450 0.000 0.940 150 K CB -0.127 32.084 32.500 -0.482 0.000 0.729 150 K HN 0.430 nan 8.250 nan 0.000 0.451 151 S N 0.909 116.228 115.700 -0.635 0.000 2.425 151 S HA 0.066 4.455 4.470 -0.134 0.000 0.225 151 S C 1.565 175.855 174.600 -0.517 0.000 1.024 151 S CA 0.672 58.482 58.200 -0.649 0.000 0.951 151 S CB 0.130 62.825 63.200 -0.840 0.000 0.796 151 S HN 0.188 nan 8.310 nan 0.000 0.498 152 L N 0.516 121.510 121.223 -0.382 0.000 2.640 152 L HA 0.338 4.598 4.340 -0.134 0.000 0.230 152 L C 1.215 178.048 176.870 -0.062 0.000 1.123 152 L CA 0.083 54.820 54.840 -0.172 0.000 0.900 152 L CB -0.077 41.993 42.059 0.020 0.000 1.146 152 L HN 0.406 nan 8.230 nan 0.000 0.484 153 G N 0.742 109.452 108.800 -0.149 0.000 2.256 153 G HA2 -0.307 3.573 3.960 -0.134 0.000 0.272 153 G HA3 -0.307 3.573 3.960 -0.134 0.000 0.272 153 G C -0.297 174.623 174.900 0.033 0.000 1.076 153 G CA 0.393 45.464 45.100 -0.049 0.000 0.882 153 G HN 0.469 nan 8.290 nan 0.000 0.497 154 Y N -1.922 118.374 120.300 -0.007 0.000 2.588 154 Y HA 0.828 5.296 4.550 -0.136 0.000 0.343 154 Y C -0.072 175.832 175.900 0.006 0.000 1.065 154 Y CA -1.581 56.523 58.100 0.006 0.000 1.038 154 Y CB 0.928 39.398 38.460 0.016 0.000 1.297 154 Y HN 0.475 nan 8.280 nan 0.000 0.467 155 S N 2.344 118.176 115.700 0.219 0.000 2.528 155 S HA 0.192 4.582 4.470 -0.134 0.000 0.277 155 S C -0.262 174.480 174.600 0.237 0.000 1.297 155 S CA -0.772 57.505 58.200 0.129 0.000 1.052 155 S CB 0.153 63.414 63.200 0.101 0.000 0.917 155 S HN 0.758 nan 8.310 nan 0.000 0.492 156 K N 4.916 125.386 120.400 0.117 0.000 2.416 156 K HA 0.233 4.473 4.320 -0.134 0.000 0.283 156 K C -2.332 174.340 176.600 0.120 0.000 1.037 156 K CA -1.353 55.026 56.287 0.153 0.000 0.995 156 K CB 0.104 32.636 32.500 0.054 0.000 0.938 156 K HN 0.378 nan 8.250 nan 0.000 0.475 157 P HA 0.012 nan 4.420 nan 0.000 0.269 157 P C -0.085 177.248 177.300 0.055 0.000 1.215 157 P CA -0.290 62.854 63.100 0.073 0.000 0.780 157 P CB 0.661 32.396 31.700 0.058 0.000 0.898 158 Q N -0.259 119.568 119.800 0.044 0.000 2.398 158 Q HA 0.017 4.277 4.340 -0.134 0.000 0.204 158 Q C 0.805 176.828 176.000 0.038 0.000 0.932 158 Q CA 0.580 56.406 55.803 0.038 0.000 0.916 158 Q CB -0.733 28.024 28.738 0.031 0.000 1.024 158 Q HN 0.668 nan 8.270 nan 0.000 0.504 159 T N -0.929 113.648 114.554 0.038 0.000 2.734 159 T HA 0.068 4.338 4.350 -0.134 0.000 0.314 159 T C 0.607 175.338 174.700 0.052 0.000 1.057 159 T CA -0.475 61.648 62.100 0.037 0.000 1.047 159 T CB 0.918 69.807 68.868 0.034 0.000 0.991 159 T HN -0.076 nan 8.240 nan 0.000 0.540 160 Q N 0.747 120.580 119.800 0.055 0.000 2.364 160 Q HA 0.254 4.514 4.340 -0.134 0.000 0.267 160 Q C 0.844 176.916 176.000 0.121 0.000 0.999 160 Q CA 0.335 56.192 55.803 0.090 0.000 0.886 160 Q CB 0.666 29.430 28.738 0.044 0.000 1.243 160 Q HN 0.985 nan 8.270 nan 0.000 0.415 161 G N 2.506 111.433 108.800 0.212 0.000 2.272 161 G HA2 -0.023 3.857 3.960 -0.134 0.000 0.247 161 G HA3 -0.023 3.857 3.960 -0.134 0.000 0.247 161 G C -0.391 174.547 174.900 0.063 0.000 1.272 161 G CA -0.151 44.978 45.100 0.048 0.000 0.921 161 G HN 0.512 nan 8.290 nan 0.000 0.495 162 D N 1.901 122.305 120.400 0.006 0.000 2.414 162 D HA 0.225 4.785 4.640 -0.134 0.000 0.232 162 D C 0.611 176.966 176.300 0.092 0.000 1.070 162 D CA -0.776 53.279 54.000 0.092 0.000 0.839 162 D CB 0.800 41.658 40.800 0.096 0.000 1.079 162 D HN 0.379 nan 8.370 nan 0.000 0.521 163 Y N 3.332 123.724 120.300 0.154 0.000 2.274 163 Y HA -0.043 4.416 4.550 -0.151 0.000 0.290 163 Y C 2.106 178.132 175.900 0.211 0.000 1.145 163 Y CA 1.177 59.388 58.100 0.184 0.000 1.203 163 Y CB -0.161 38.413 38.460 0.190 0.000 0.984 163 Y HN 0.653 nan 8.280 nan 0.000 0.533 164 A N 0.685 123.681 122.820 0.294 0.000 2.745 164 A HA -0.248 3.992 4.320 -0.134 0.000 0.296 164 A C 1.053 178.709 177.584 0.119 0.000 1.500 164 A CA 1.352 53.467 52.037 0.131 0.000 0.766 164 A CB -2.506 16.481 19.000 -0.022 0.000 1.030 164 A HN 0.793 nan 8.150 nan 0.000 0.489 165 I N -4.935 115.782 120.570 0.245 0.000 4.181 165 I HA 0.531 4.621 4.170 -0.134 0.000 0.331 165 I C 1.811 178.112 176.117 0.308 0.000 1.312 165 I CA 0.694 62.170 61.300 0.294 0.000 1.146 165 I CB -0.078 38.193 38.000 0.452 0.000 1.074 165 I HN 0.338 nan 8.210 nan 0.000 0.402 166 A N 2.297 125.261 122.820 0.239 0.000 2.019 166 A HA -0.208 4.031 4.320 -0.134 0.000 0.219 166 A C 2.269 179.968 177.584 0.191 0.000 1.164 166 A CA 1.971 54.145 52.037 0.229 0.000 0.644 166 A CB -0.571 18.506 19.000 0.127 0.000 0.805 166 A HN 0.684 nan 8.150 nan 0.000 0.449 167 Q N -0.769 119.105 119.800 0.124 0.000 2.291 167 Q HA -0.176 4.083 4.340 -0.134 0.000 0.206 167 Q C 1.518 177.527 176.000 0.015 0.000 0.976 167 Q CA 2.061 57.899 55.803 0.059 0.000 0.875 167 Q CB -1.103 27.657 28.738 0.035 0.000 0.927 167 Q HN 0.834 nan 8.270 nan 0.000 0.450 168 H N -0.875 118.122 119.070 -0.122 0.000 2.495 168 H HA 0.068 4.545 4.556 -0.131 0.000 0.287 168 H C 0.275 175.231 175.328 -0.621 0.000 1.033 168 H CA 1.026 56.846 56.048 -0.380 0.000 1.307 168 H CB 0.113 29.559 29.762 -0.527 0.000 1.401 168 H HN 0.312 nan 8.280 nan 0.000 0.555 169 F N -1.449 118.443 119.950 -0.096 0.000 2.678 169 F HA 0.124 4.569 4.527 -0.136 0.000 0.305 169 F C 1.583 177.316 175.800 -0.112 0.000 1.090 169 F CA -0.238 57.670 58.000 -0.154 0.000 1.272 169 F CB 0.191 39.101 39.000 -0.150 0.000 1.060 169 F HN 0.140 nan 8.300 nan 0.000 0.576 170 L N 0.363 121.613 121.223 0.045 0.000 1.961 170 L HA -0.190 4.070 4.340 -0.134 0.000 0.210 170 L C 2.696 179.559 176.870 -0.011 0.000 1.072 170 L CA 2.567 57.420 54.840 0.022 0.000 0.749 170 L CB -1.314 40.752 42.059 0.012 0.000 0.889 170 L HN 0.258 nan 8.230 nan 0.000 0.432 171 T N 0.321 114.845 114.554 -0.050 0.000 2.714 171 T HA -0.223 4.047 4.350 -0.134 0.000 0.268 171 T C 1.164 175.836 174.700 -0.046 0.000 1.036 171 T CA 1.851 63.917 62.100 -0.056 0.000 1.148 171 T CB -0.624 68.191 68.868 -0.089 0.000 0.856 171 T HN 0.725 nan 8.240 nan 0.000 0.462 172 N N 0.931 119.601 118.700 -0.050 0.000 2.458 172 N HA 0.178 4.838 4.740 -0.134 0.000 0.274 172 N C -0.101 175.418 175.510 0.016 0.000 1.242 172 N CA -0.248 52.786 53.050 -0.027 0.000 0.904 172 N CB -0.209 38.244 38.487 -0.055 0.000 1.206 172 N HN 0.419 nan 8.380 nan 0.000 0.510 173 L N 1.472 122.709 121.223 0.024 0.000 2.483 173 L HA 0.193 4.452 4.340 -0.134 0.000 0.275 173 L C -1.489 175.402 176.870 0.034 0.000 1.220 173 L CA -1.167 53.695 54.840 0.038 0.000 0.833 173 L CB 0.108 42.183 42.059 0.027 0.000 1.102 173 L HN 0.012 nan 8.230 nan 0.000 0.490 174 P HA -0.001 nan 4.420 nan 0.000 0.268 174 P C 0.579 177.916 177.300 0.062 0.000 1.205 174 P CA -0.256 62.878 63.100 0.058 0.000 0.771 174 P CB 0.671 32.430 31.700 0.098 0.000 0.858 175 T N -1.024 113.555 114.554 0.042 0.000 2.759 175 T HA -0.213 4.057 4.350 -0.134 0.000 0.269 175 T C 0.857 175.591 174.700 0.058 0.000 1.042 175 T CA 1.616 63.738 62.100 0.037 0.000 1.140 175 T CB -0.904 67.976 68.868 0.021 0.000 0.864 175 T HN 0.475 nan 8.240 nan 0.000 0.455 176 D N 1.832 122.290 120.400 0.096 0.000 2.370 176 D HA 0.418 4.978 4.640 -0.134 0.000 0.230 176 D C 0.543 176.975 176.300 0.220 0.000 1.143 176 D CA -0.246 53.841 54.000 0.144 0.000 0.834 176 D CB -0.724 40.162 40.800 0.144 0.000 0.944 176 D HN 0.678 nan 8.370 nan 0.000 0.504 177 A N 0.006 122.906 122.820 0.134 0.000 2.561 177 A HA 0.432 4.672 4.320 -0.134 0.000 0.234 177 A C 1.861 179.369 177.584 -0.125 0.000 1.055 177 A CA 0.609 52.642 52.037 -0.007 0.000 0.756 177 A CB -0.455 18.536 19.000 -0.015 0.000 0.986 177 A HN 0.857 nan 8.150 nan 0.000 0.505 178 G N 0.994 109.596 108.800 -0.329 0.000 2.267 178 G HA2 -0.344 3.536 3.960 -0.134 0.000 0.257 178 G HA3 -0.344 3.536 3.960 -0.134 0.000 0.257 178 G C 0.614 175.405 174.900 -0.182 0.000 0.998 178 G CA 0.909 45.867 45.100 -0.236 0.000 0.620 178 G HN 1.398 nan 8.290 nan 0.000 0.529 179 E N -0.460 119.673 120.200 -0.112 0.000 2.437 179 E HA 0.435 4.705 4.350 -0.134 0.000 0.189 179 E C 0.470 177.111 176.600 0.069 0.000 1.054 179 E CA -0.009 56.395 56.400 0.007 0.000 0.874 179 E CB -0.171 29.570 29.700 0.068 0.000 1.011 179 E HN 1.005 nan 8.360 nan 0.000 0.474 180 Y N -1.979 118.276 120.300 -0.074 0.000 2.638 180 Y HA 0.769 5.238 4.550 -0.135 0.000 0.335 180 Y C -1.243 174.514 175.900 -0.238 0.000 1.155 180 Y CA -1.500 56.519 58.100 -0.135 0.000 1.046 180 Y CB 0.856 39.240 38.460 -0.127 0.000 1.303 180 Y HN -0.042 nan 8.280 nan 0.000 0.460 181 A N 1.161 123.891 122.820 -0.149 0.000 2.354 181 A HA 0.866 5.106 4.320 -0.134 0.000 0.321 181 A C -1.673 175.801 177.584 -0.184 0.000 1.125 181 A CA -0.919 50.848 52.037 -0.451 0.000 0.799 181 A CB 1.597 20.035 19.000 -0.937 0.000 1.293 181 A HN 0.773 nan 8.150 nan 0.000 0.452 182 V N 1.259 121.121 119.914 -0.086 0.000 2.555 182 V HA 0.536 4.576 4.120 -0.134 0.000 0.302 182 V C -1.393 174.903 176.094 0.337 0.000 1.038 182 V CA -0.398 61.925 62.300 0.039 0.000 0.887 182 V CB 1.474 33.342 31.823 0.075 0.000 0.991 182 V HN 0.675 nan 8.190 nan 0.000 0.434 183 F N 4.650 124.593 119.950 -0.012 0.000 2.403 183 F HA 0.534 4.980 4.527 -0.134 0.000 0.355 183 F C 0.037 175.749 175.800 -0.147 0.000 1.119 183 F CA -1.568 56.416 58.000 -0.027 0.000 1.007 183 F CB 1.409 40.345 39.000 -0.106 0.000 1.194 183 F HN 0.210 nan 8.300 nan 0.000 0.443 184 L N 5.258 126.533 121.223 0.087 0.000 2.302 184 L HA 0.193 4.453 4.340 -0.134 0.000 0.285 184 L C 0.934 177.756 176.870 -0.081 0.000 1.090 184 L CA -0.260 54.538 54.840 -0.068 0.000 0.866 184 L CB 0.091 42.140 42.059 -0.017 0.000 1.244 184 L HN 0.660 nan 8.230 nan 0.000 0.435 185 H N 0.756 119.697 119.070 -0.216 0.000 2.592 185 H HA 0.393 4.870 4.556 -0.131 0.000 0.265 185 H C 0.613 176.008 175.328 0.112 0.000 0.955 185 H CA 0.003 55.956 56.048 -0.159 0.000 1.175 185 H CB 0.244 29.558 29.762 -0.746 0.000 1.433 185 H HN 0.474 nan 8.280 nan 0.000 0.537 186 A N 0.844 123.457 122.820 -0.345 0.000 2.301 186 A HA 0.595 4.834 4.320 -0.134 0.000 0.298 186 A C 0.185 177.741 177.584 -0.045 0.000 1.185 186 A CA 0.271 52.251 52.037 -0.094 0.000 0.830 186 A CB 0.644 19.532 19.000 -0.187 0.000 1.112 186 A HN 0.508 nan 8.150 nan 0.000 0.508 187 T N 0.350 114.891 114.554 -0.023 0.000 2.665 187 T HA 0.484 4.753 4.350 -0.134 0.000 0.303 187 T C 0.939 175.639 174.700 0.001 0.000 1.334 187 T CA 0.477 62.512 62.100 -0.108 0.000 1.011 187 T CB 0.810 69.520 68.868 -0.262 0.000 1.573 187 T HN 0.490 nan 8.240 nan 0.000 0.492 188 T N 1.285 115.853 114.554 0.024 0.000 2.967 188 T HA 0.216 4.486 4.350 -0.134 0.000 0.238 188 T C 0.814 175.648 174.700 0.224 0.000 1.024 188 T CA 0.276 62.467 62.100 0.151 0.000 1.234 188 T CB -0.287 68.645 68.868 0.106 0.000 0.931 188 T HN 0.744 nan 8.240 nan 0.000 0.417 189 R N 2.373 122.953 120.500 0.134 0.000 2.543 189 R HA 0.177 4.437 4.340 -0.134 0.000 0.277 189 R C 0.031 176.498 176.300 0.279 0.000 1.074 189 R CA -0.233 55.968 56.100 0.169 0.000 1.076 189 R CB 0.394 30.757 30.300 0.105 0.000 0.993 189 R HN 0.133 nan 8.270 nan 0.000 0.459 190 D N 2.023 122.598 120.400 0.292 0.000 2.116 190 D HA -0.213 4.347 4.640 -0.134 0.000 0.193 190 D C 1.143 177.625 176.300 0.303 0.000 0.998 190 D CA 2.068 56.273 54.000 0.341 0.000 0.836 190 D CB -0.174 40.717 40.800 0.153 0.000 0.951 190 D HN 0.765 nan 8.370 nan 0.000 0.449 191 D N 0.741 121.251 120.400 0.183 0.000 2.378 191 D HA -0.138 4.422 4.640 -0.134 0.000 0.222 191 D C 1.311 177.686 176.300 0.125 0.000 0.980 191 D CA 0.581 54.664 54.000 0.140 0.000 0.907 191 D CB -0.232 40.626 40.800 0.096 0.000 0.899 191 D HN 0.201 nan 8.370 nan 0.000 0.527 192 K N -0.372 120.091 120.400 0.105 0.000 2.379 192 K HA 0.037 4.277 4.320 -0.134 0.000 0.194 192 K C 0.544 177.141 176.600 -0.004 0.000 1.031 192 K CA -0.078 56.216 56.287 0.010 0.000 1.037 192 K CB 0.364 32.827 32.500 -0.062 0.000 0.824 192 K HN 0.350 nan 8.250 nan 0.000 0.516 193 H N -0.599 118.570 119.070 0.164 0.000 2.629 193 H HA -0.002 4.477 4.556 -0.129 0.000 0.357 193 H C -0.627 174.887 175.328 0.310 0.000 1.121 193 H CA -0.048 56.153 56.048 0.254 0.000 1.406 193 H CB 0.676 30.584 29.762 0.243 0.000 1.456 193 H HN 0.042 nan 8.280 nan 0.000 0.579 194 W N 4.223 125.676 121.300 0.254 0.000 2.349 194 W HA 0.288 4.870 4.660 -0.130 0.000 0.309 194 W C -2.403 174.207 176.519 0.152 0.000 1.083 194 W CA -2.861 54.490 57.345 0.010 0.000 1.224 194 W CB 0.370 29.554 29.460 -0.460 0.000 1.256 194 W HN 0.417 nan 8.180 nan 0.000 0.461 195 P HA -0.164 nan 4.420 nan 0.000 0.264 195 P C 0.752 177.975 177.300 -0.128 0.000 1.173 195 P CA 0.888 63.950 63.100 -0.062 0.000 0.761 195 P CB 0.678 32.259 31.700 -0.198 0.000 0.794 196 E N 2.162 122.369 120.200 0.012 0.000 2.130 196 E HA -0.274 3.995 4.350 -0.134 0.000 0.196 196 E C 1.645 178.201 176.600 -0.073 0.000 0.998 196 E CA 1.519 57.959 56.400 0.067 0.000 0.806 196 E CB -0.002 29.701 29.700 0.006 0.000 0.738 196 E HN 0.660 nan 8.360 nan 0.000 0.459 197 E N 0.236 120.281 120.200 -0.257 0.000 2.118 197 E HA -0.229 4.040 4.350 -0.134 0.000 0.195 197 E C 1.806 178.156 176.600 -0.416 0.000 0.992 197 E CA 1.202 57.401 56.400 -0.335 0.000 0.804 197 E CB -0.311 29.117 29.700 -0.453 0.000 0.741 197 E HN 0.434 nan 8.360 nan 0.000 0.458 198 H N -0.525 118.245 119.070 -0.500 0.000 2.403 198 H HA 0.001 4.476 4.556 -0.134 0.000 0.298 198 H C 1.557 176.325 175.328 -0.932 0.000 1.059 198 H CA 0.983 56.498 56.048 -0.889 0.000 1.363 198 H CB -0.474 28.292 29.762 -1.661 0.000 1.410 198 H HN 0.319 nan 8.280 nan 0.000 0.528 199 W N 1.615 122.522 121.300 -0.655 0.000 2.363 199 W HA -0.101 4.476 4.660 -0.138 0.000 0.296 199 W C 2.931 179.439 176.519 -0.018 0.000 1.212 199 W CA 0.840 58.057 57.345 -0.212 0.000 1.260 199 W CB -0.019 29.443 29.460 0.003 0.000 1.131 199 W HN 0.049 nan 8.180 nan 0.000 0.530 200 R N 0.576 121.198 120.500 0.203 0.000 2.075 200 R HA -0.190 4.069 4.340 -0.134 0.000 0.232 200 R C 2.075 178.499 176.300 0.207 0.000 1.126 200 R CA 1.901 58.143 56.100 0.236 0.000 0.963 200 R CB -0.313 30.095 30.300 0.180 0.000 0.858 200 R HN -0.014 nan 8.270 nan 0.000 0.435 201 E N 0.285 120.550 120.200 0.108 0.000 2.106 201 E HA -0.179 4.091 4.350 -0.134 0.000 0.192 201 E C 1.693 178.377 176.600 0.141 0.000 0.984 201 E CA 0.973 57.443 56.400 0.116 0.000 0.806 201 E CB -0.264 29.480 29.700 0.073 0.000 0.750 201 E HN 0.260 nan 8.360 nan 0.000 0.458 202 L N 0.392 121.717 121.223 0.170 0.000 2.017 202 L HA -0.051 4.209 4.340 -0.134 0.000 0.208 202 L C 2.156 179.207 176.870 0.302 0.000 1.073 202 L CA 1.652 56.653 54.840 0.268 0.000 0.745 202 L CB -0.587 41.699 42.059 0.379 0.000 0.894 202 L HN 0.277 nan 8.230 nan 0.000 0.432 203 I N -0.429 120.323 120.570 0.303 0.000 2.163 203 I HA -0.255 3.834 4.170 -0.134 0.000 0.243 203 I C 2.450 178.498 176.117 -0.115 0.000 1.085 203 I CA 1.443 62.824 61.300 0.135 0.000 1.347 203 I CB -1.064 36.871 38.000 -0.109 0.000 1.044 203 I HN 0.442 nan 8.210 nan 0.000 0.408 204 G N 0.823 109.524 108.800 -0.165 0.000 2.422 204 G HA2 -0.191 3.689 3.960 -0.134 0.000 0.218 204 G HA3 -0.191 3.689 3.960 -0.134 0.000 0.218 204 G C 1.667 176.600 174.900 0.055 0.000 1.146 204 G CA 0.400 45.469 45.100 -0.051 0.000 0.769 204 G HN 0.301 nan 8.290 nan 0.000 0.547 205 L N -0.208 121.069 121.223 0.090 0.000 2.362 205 L HA 0.115 4.375 4.340 -0.134 0.000 0.219 205 L C 2.032 178.940 176.870 0.064 0.000 1.134 205 L CA 0.390 55.283 54.840 0.089 0.000 0.807 205 L CB -0.087 42.042 42.059 0.116 0.000 0.927 205 L HN 0.200 nan 8.230 nan 0.000 0.447 206 L N -1.488 119.772 121.223 0.062 0.000 2.728 206 L HA 0.231 4.490 4.340 -0.134 0.000 0.238 206 L C 2.412 179.139 176.870 -0.238 0.000 1.143 206 L CA -0.082 54.768 54.840 0.016 0.000 0.937 206 L CB -0.270 41.886 42.059 0.162 0.000 1.225 206 L HN 0.075 nan 8.230 nan 0.000 0.507 207 A N 1.707 124.340 122.820 -0.312 0.000 1.892 207 A HA -0.278 3.962 4.320 -0.134 0.000 0.218 207 A C 1.845 179.116 177.584 -0.522 0.000 1.188 207 A CA 2.490 54.110 52.037 -0.695 0.000 0.631 207 A CB -0.486 18.419 19.000 -0.157 0.000 0.822 207 A HN 0.612 nan 8.150 nan 0.000 0.447 208 D N -0.776 119.486 120.400 -0.230 0.000 2.349 208 D HA -0.039 4.521 4.640 -0.134 0.000 0.215 208 D C 1.716 177.946 176.300 -0.117 0.000 1.016 208 D CA 1.106 55.019 54.000 -0.144 0.000 0.870 208 D CB -0.580 40.181 40.800 -0.064 0.000 0.917 208 D HN 0.460 nan 8.370 nan 0.000 0.524 209 S N -0.042 115.586 115.700 -0.120 0.000 2.400 209 S HA 0.016 4.406 4.470 -0.134 0.000 0.232 209 S C 2.111 176.677 174.600 -0.056 0.000 1.025 209 S CA 1.148 59.313 58.200 -0.058 0.000 0.993 209 S CB -0.927 62.263 63.200 -0.017 0.000 0.808 209 S HN 0.776 nan 8.310 nan 0.000 0.478 210 G N 0.682 109.419 108.800 -0.105 0.000 2.179 210 G HA2 -0.209 3.670 3.960 -0.134 0.000 0.220 210 G HA3 -0.209 3.670 3.960 -0.134 0.000 0.220 210 G C -0.005 174.881 174.900 -0.024 0.000 0.990 210 G CA 0.054 45.117 45.100 -0.062 0.000 0.646 210 G HN 0.716 nan 8.290 nan 0.000 0.517 211 I N 0.794 121.350 120.570 -0.022 0.000 2.662 211 I HA 0.624 4.714 4.170 -0.134 0.000 0.291 211 I C 0.543 176.712 176.117 0.087 0.000 1.046 211 I CA -0.986 60.337 61.300 0.039 0.000 1.361 211 I CB 0.533 38.577 38.000 0.073 0.000 1.429 211 I HN 0.128 nan 8.210 nan 0.000 0.558 212 R N 6.724 127.285 120.500 0.102 0.000 2.668 212 R HA 0.694 4.953 4.340 -0.134 0.000 0.279 212 R C -1.199 175.112 176.300 0.018 0.000 0.976 212 R CA -0.821 55.350 56.100 0.118 0.000 0.978 212 R CB 1.943 32.298 30.300 0.092 0.000 1.133 212 R HN 0.549 nan 8.270 nan 0.000 0.484 213 I N 1.714 122.227 120.570 -0.095 0.000 2.533 213 I HA 0.341 4.431 4.170 -0.134 0.000 0.290 213 I C -0.593 175.351 176.117 -0.289 0.000 1.056 213 I CA -0.838 60.276 61.300 -0.311 0.000 1.057 213 I CB 2.259 39.913 38.000 -0.577 0.000 1.240 213 I HN 0.328 nan 8.210 nan 0.000 0.423 214 K N 6.897 127.132 120.400 -0.275 0.000 2.221 214 K HA 0.678 4.918 4.320 -0.134 0.000 0.258 214 K C -1.268 175.250 176.600 -0.136 0.000 0.944 214 K CA -0.724 55.432 56.287 -0.219 0.000 0.823 214 K CB 2.485 34.809 32.500 -0.293 0.000 1.113 214 K HN 0.456 nan 8.250 nan 0.000 0.431 215 L N 4.986 126.173 121.223 -0.060 0.000 2.294 215 L HA 0.426 4.686 4.340 -0.134 0.000 0.283 215 L C -2.176 174.803 176.870 0.182 0.000 1.015 215 L CA -2.022 52.858 54.840 0.066 0.000 0.831 215 L CB 1.342 43.422 42.059 0.035 0.000 1.217 215 L HN 0.382 nan 8.230 nan 0.000 0.420 216 P HA 0.359 nan 4.420 nan 0.000 0.280 216 P C -1.512 175.910 177.300 0.204 0.000 1.272 216 P CA -0.403 62.743 63.100 0.078 0.000 0.819 216 P CB 1.567 33.229 31.700 -0.065 0.000 1.122 217 W N -1.705 119.550 121.300 -0.075 0.000 3.298 217 W HA 0.480 5.059 4.660 -0.134 0.000 0.302 217 W C -0.724 175.756 176.519 -0.064 0.000 1.255 217 W CA -0.716 56.580 57.345 -0.083 0.000 1.196 217 W CB 0.523 29.976 29.460 -0.012 0.000 1.364 217 W HN 0.543 nan 8.180 nan 0.000 0.566 218 G N 0.725 109.588 108.800 0.105 0.000 2.763 218 G HA2 0.428 4.308 3.960 -0.134 0.000 0.205 218 G HA3 0.428 4.308 3.960 -0.134 0.000 0.205 218 G C -0.072 174.935 174.900 0.179 0.000 1.137 218 G CA 0.638 45.742 45.100 0.006 0.000 0.839 218 G HN 0.746 nan 8.290 nan 0.000 0.596 219 A N 0.197 123.171 122.820 0.258 0.000 2.294 219 A HA 0.715 4.955 4.320 -0.134 0.000 0.330 219 A C -1.505 176.275 177.584 0.327 0.000 1.133 219 A CA -1.229 50.988 52.037 0.301 0.000 0.836 219 A CB 1.341 20.547 19.000 0.343 0.000 1.190 219 A HN 0.034 nan 8.150 nan 0.000 0.492 220 P HA -0.233 nan 4.420 nan 0.000 0.216 220 P C 1.042 178.334 177.300 -0.012 0.000 1.150 220 P CA 1.939 65.090 63.100 0.084 0.000 0.843 220 P CB -0.133 31.634 31.700 0.112 0.000 0.787 221 H N -0.671 118.403 119.070 0.006 0.000 2.524 221 H HA 0.067 4.542 4.556 -0.135 0.000 0.282 221 H C 1.212 176.534 175.328 -0.009 0.000 1.016 221 H CA 1.032 57.069 56.048 -0.018 0.000 1.270 221 H CB -0.720 29.047 29.762 0.009 0.000 1.394 221 H HN 0.239 nan 8.280 nan 0.000 0.568 222 E N 0.722 120.651 120.200 -0.453 0.000 2.230 222 E HA -0.081 4.189 4.350 -0.134 0.000 0.192 222 E C 2.080 178.593 176.600 -0.145 0.000 0.987 222 E CA 0.431 56.711 56.400 -0.200 0.000 0.841 222 E CB 0.313 29.971 29.700 -0.069 0.000 0.783 222 E HN 0.641 nan 8.360 nan 0.000 0.481 223 E N 1.235 121.160 120.200 -0.459 0.000 2.046 223 E HA -0.189 4.080 4.350 -0.134 0.000 0.190 223 E C 1.677 177.941 176.600 -0.561 0.000 0.982 223 E CA 0.778 56.561 56.400 -1.029 0.000 0.800 223 E CB 0.246 28.824 29.700 -1.871 0.000 0.756 223 E HN 0.085 nan 8.360 nan 0.000 0.449 224 E N 0.640 120.617 120.200 -0.372 0.000 2.118 224 E HA -0.220 4.050 4.350 -0.134 0.000 0.195 224 E C 2.091 178.567 176.600 -0.206 0.000 0.992 224 E CA 0.862 57.117 56.400 -0.240 0.000 0.804 224 E CB -0.326 29.287 29.700 -0.144 0.000 0.741 224 E HN 0.280 nan 8.360 nan 0.000 0.458 225 R N 0.625 121.007 120.500 -0.198 0.000 2.090 225 R HA -0.020 4.239 4.340 -0.134 0.000 0.228 225 R C 2.249 178.363 176.300 -0.311 0.000 1.110 225 R CA 1.158 57.140 56.100 -0.198 0.000 0.973 225 R CB -0.125 30.087 30.300 -0.146 0.000 0.869 225 R HN 0.133 nan 8.270 nan 0.000 0.440 226 A N 1.425 124.020 122.820 -0.374 0.000 1.883 226 A HA -0.193 4.046 4.320 -0.134 0.000 0.217 226 A C 1.966 179.392 177.584 -0.263 0.000 1.186 226 A CA 1.695 53.496 52.037 -0.393 0.000 0.624 226 A CB -0.353 18.503 19.000 -0.239 0.000 0.822 226 A HN 0.349 nan 8.150 nan 0.000 0.444 227 K N -0.632 119.619 120.400 -0.247 0.000 2.026 227 K HA -0.136 4.103 4.320 -0.134 0.000 0.208 227 K C 2.322 178.831 176.600 -0.152 0.000 1.048 227 K CA 1.529 57.703 56.287 -0.187 0.000 0.929 227 K CB -0.222 32.164 32.500 -0.190 0.000 0.713 227 K HN 0.393 nan 8.250 nan 0.000 0.439 228 R N 0.799 121.206 120.500 -0.154 0.000 2.081 228 R HA -0.081 4.179 4.340 -0.134 0.000 0.235 228 R C 2.367 178.614 176.300 -0.088 0.000 1.131 228 R CA 1.194 57.223 56.100 -0.118 0.000 0.960 228 R CB -0.447 29.788 30.300 -0.109 0.000 0.856 228 R HN 0.191 nan 8.270 nan 0.000 0.436 229 L N -0.065 121.096 121.223 -0.104 0.000 2.131 229 L HA -0.122 4.138 4.340 -0.134 0.000 0.210 229 L C 2.484 179.394 176.870 0.066 0.000 1.092 229 L CA 1.150 55.976 54.840 -0.023 0.000 0.759 229 L CB -0.464 41.517 42.059 -0.130 0.000 0.903 229 L HN 0.249 nan 8.230 nan 0.000 0.435 230 A N -0.827 121.976 122.820 -0.028 0.000 2.081 230 A HA -0.067 4.173 4.320 -0.134 0.000 0.214 230 A C 1.114 178.675 177.584 -0.038 0.000 1.158 230 A CA -0.113 51.920 52.037 -0.007 0.000 0.724 230 A CB -0.253 18.695 19.000 -0.087 0.000 0.826 230 A HN 0.351 nan 8.150 nan 0.000 0.463 231 E N -0.278 119.855 120.200 -0.111 0.000 2.529 231 E HA 0.246 4.515 4.350 -0.134 0.000 0.259 231 E C 1.190 177.574 176.600 -0.361 0.000 0.966 231 E CA 0.723 57.011 56.400 -0.185 0.000 0.937 231 E CB -0.072 29.528 29.700 -0.167 0.000 0.923 231 E HN 0.710 nan 8.360 nan 0.000 0.468 232 G N 4.032 112.652 108.800 -0.301 0.000 2.162 232 G HA2 -0.299 3.581 3.960 -0.134 0.000 0.260 232 G HA3 -0.299 3.581 3.960 -0.134 0.000 0.260 232 G C -0.003 174.654 174.900 -0.405 0.000 0.976 232 G CA 0.213 45.084 45.100 -0.381 0.000 0.655 232 G HN 0.526 nan 8.290 nan 0.000 0.533 233 F N 0.303 120.186 119.950 -0.112 0.000 2.443 233 F HA 0.589 5.036 4.527 -0.133 0.000 0.369 233 F C 1.332 176.969 175.800 -0.272 0.000 1.090 233 F CA -0.466 57.398 58.000 -0.227 0.000 1.129 233 F CB 1.500 40.193 39.000 -0.512 0.000 1.367 233 F HN 0.101 nan 8.300 nan 0.000 0.465 234 A N 2.435 125.323 122.820 0.113 0.000 2.121 234 A HA -0.186 4.054 4.320 -0.134 0.000 0.218 234 A C 1.518 179.146 177.584 0.073 0.000 1.154 234 A CA 1.181 53.262 52.037 0.073 0.000 0.679 234 A CB -0.940 18.124 19.000 0.107 0.000 0.795 234 A HN 0.879 nan 8.150 nan 0.000 0.458 235 Y N -2.312 118.026 120.300 0.063 0.000 2.490 235 Y HA 0.507 4.977 4.550 -0.134 0.000 0.281 235 Y C 0.035 175.916 175.900 -0.031 0.000 1.174 235 Y CA -0.550 57.555 58.100 0.009 0.000 1.295 235 Y CB -0.511 37.949 38.460 0.000 0.000 1.062 235 Y HN -0.051 nan 8.280 nan 0.000 0.522 236 V N 2.885 122.561 119.914 -0.397 0.000 2.513 236 V HA 0.325 4.365 4.120 -0.134 0.000 0.299 236 V C -0.437 175.547 176.094 -0.185 0.000 1.035 236 V CA -1.125 60.978 62.300 -0.328 0.000 0.889 236 V CB 1.606 33.188 31.823 -0.400 0.000 0.988 236 V HN 0.398 nan 8.190 nan 0.000 0.440 237 E N 3.176 123.281 120.200 -0.159 0.000 2.288 237 E HA 0.726 4.996 4.350 -0.134 0.000 0.268 237 E C -1.698 174.847 176.600 -0.091 0.000 0.885 237 E CA -0.910 55.422 56.400 -0.114 0.000 0.767 237 E CB 2.319 31.955 29.700 -0.107 0.000 1.220 237 E HN 0.274 nan 8.360 nan 0.000 0.427 238 V N 3.722 123.605 119.914 -0.051 0.000 2.406 238 V HA 0.182 4.222 4.120 -0.134 0.000 0.272 238 V C 0.324 176.466 176.094 0.080 0.000 1.043 238 V CA -0.616 61.692 62.300 0.012 0.000 0.915 238 V CB 0.662 32.468 31.823 -0.028 0.000 0.988 238 V HN 0.636 nan 8.190 nan 0.000 0.466 239 L N 8.238 129.543 121.223 0.137 0.000 2.452 239 L HA 0.299 4.559 4.340 -0.134 0.000 0.267 239 L C -1.560 175.451 176.870 0.235 0.000 1.188 239 L CA -1.245 53.651 54.840 0.093 0.000 0.821 239 L CB 0.757 42.816 42.059 -0.001 0.000 1.102 239 L HN 0.470 nan 8.230 nan 0.000 0.470 240 P HA 0.043 nan 4.420 nan 0.000 0.286 240 P C -1.158 176.095 177.300 -0.077 0.000 1.293 240 P CA -0.685 62.497 63.100 0.137 0.000 0.770 240 P CB 0.584 32.311 31.700 0.045 0.000 1.206 241 K N 0.620 120.939 120.400 -0.134 0.000 2.412 241 K HA 0.244 4.484 4.320 -0.134 0.000 0.281 241 K C -0.340 176.072 176.600 -0.313 0.000 1.027 241 K CA 0.292 56.281 56.287 -0.496 0.000 0.989 241 K CB -0.119 32.198 32.500 -0.304 0.000 0.935 241 K HN 0.392 nan 8.250 nan 0.000 0.475 242 M N 2.616 121.996 119.600 -0.366 0.000 2.501 242 M HA 0.158 4.558 4.480 -0.134 0.000 0.293 242 M C -0.057 176.148 176.300 -0.159 0.000 1.192 242 M CA -0.964 54.213 55.300 -0.204 0.000 0.886 242 M CB 2.232 34.727 32.600 -0.174 0.000 1.710 242 M HN 0.775 nan 8.290 nan 0.000 0.457 243 S N 0.812 116.468 115.700 -0.072 0.000 2.626 243 S HA 0.204 4.593 4.470 -0.134 0.000 0.257 243 S C 0.749 175.362 174.600 0.022 0.000 1.288 243 S CA -0.565 57.622 58.200 -0.021 0.000 0.980 243 S CB 0.615 63.833 63.200 0.030 0.000 0.975 243 S HN 0.738 nan 8.310 nan 0.000 0.577 244 L N 0.619 121.892 121.223 0.083 0.000 2.191 244 L HA 0.064 4.324 4.340 -0.134 0.000 0.212 244 L C 2.444 179.510 176.870 0.326 0.000 1.103 244 L CA 2.005 56.945 54.840 0.167 0.000 0.769 244 L CB -1.286 40.875 42.059 0.171 0.000 0.908 244 L HN 0.985 nan 8.230 nan 0.000 0.438 245 E N -1.417 119.012 120.200 0.381 0.000 2.158 245 E HA -0.082 4.187 4.350 -0.134 0.000 0.191 245 E C 2.084 178.777 176.600 0.155 0.000 0.982 245 E CA 0.697 57.354 56.400 0.429 0.000 0.823 245 E CB -0.203 29.793 29.700 0.494 0.000 0.766 245 E HN 0.555 nan 8.360 nan 0.000 0.468 246 G N 0.744 109.598 108.800 0.090 0.000 2.421 246 G HA2 -0.246 3.634 3.960 -0.134 0.000 0.216 246 G HA3 -0.246 3.634 3.960 -0.134 0.000 0.216 246 G C 1.580 176.441 174.900 -0.065 0.000 1.171 246 G CA 0.723 45.827 45.100 0.008 0.000 0.775 246 G HN 0.289 nan 8.290 nan 0.000 0.543 247 V N 1.152 121.022 119.914 -0.073 0.000 2.759 247 V HA 0.108 4.148 4.120 -0.134 0.000 0.256 247 V C 3.011 179.003 176.094 -0.170 0.000 1.080 247 V CA 2.099 64.333 62.300 -0.110 0.000 1.101 247 V CB -0.358 31.409 31.823 -0.094 0.000 0.698 247 V HN 0.419 nan 8.190 nan 0.000 0.477 248 A N 0.052 122.725 122.820 -0.244 0.000 1.929 248 A HA -0.173 4.067 4.320 -0.134 0.000 0.216 248 A C 2.357 179.443 177.584 -0.830 0.000 1.176 248 A CA 1.648 53.347 52.037 -0.562 0.000 0.628 248 A CB -0.580 17.901 19.000 -0.865 0.000 0.816 248 A HN 0.575 nan 8.150 nan 0.000 0.444 249 R N -0.269 119.868 120.500 -0.605 0.000 2.081 249 R HA -0.086 4.173 4.340 -0.134 0.000 0.235 249 R C 1.843 178.018 176.300 -0.208 0.000 1.131 249 R CA 1.729 57.601 56.100 -0.380 0.000 0.960 249 R CB -0.368 29.911 30.300 -0.036 0.000 0.856 249 R HN 0.284 nan 8.270 nan 0.000 0.436 250 V N 1.373 121.200 119.914 -0.145 0.000 2.295 250 V HA -0.251 3.788 4.120 -0.134 0.000 0.246 250 V C 2.397 178.501 176.094 0.017 0.000 1.049 250 V CA 1.723 64.005 62.300 -0.030 0.000 1.024 250 V CB -0.436 31.341 31.823 -0.076 0.000 0.648 250 V HN 0.337 nan 8.190 nan 0.000 0.447 251 L N 0.221 121.382 121.223 -0.104 0.000 2.042 251 L HA -0.195 4.065 4.340 -0.134 0.000 0.210 251 L C 2.729 179.515 176.870 -0.140 0.000 1.076 251 L CA 1.643 56.421 54.840 -0.102 0.000 0.749 251 L CB -0.806 41.163 42.059 -0.150 0.000 0.893 251 L HN 0.375 nan 8.230 nan 0.000 0.432 252 A N -0.062 122.612 122.820 -0.243 0.000 2.024 252 A HA -0.145 4.095 4.320 -0.134 0.000 0.220 252 A C 2.118 179.632 177.584 -0.116 0.000 1.164 252 A CA 1.805 53.716 52.037 -0.211 0.000 0.643 252 A CB -0.891 17.922 19.000 -0.312 0.000 0.806 252 A HN 0.481 nan 8.150 nan 0.000 0.451 253 G N -1.505 107.248 108.800 -0.078 0.000 3.233 253 G HA2 0.458 4.338 3.960 -0.134 0.000 0.234 253 G HA3 0.458 4.338 3.960 -0.134 0.000 0.234 253 G C 0.419 175.077 174.900 -0.403 0.000 1.137 253 G CA 0.562 45.602 45.100 -0.101 0.000 0.763 253 G HN 0.729 nan 8.290 nan 0.000 0.549 254 A N 0.318 122.927 122.820 -0.352 0.000 2.363 254 A HA 0.591 4.831 4.320 -0.134 0.000 0.270 254 A C 1.358 178.729 177.584 -0.355 0.000 1.121 254 A CA -0.308 51.401 52.037 -0.546 0.000 0.800 254 A CB 1.100 19.991 19.000 -0.183 0.000 1.052 254 A HN 0.115 nan 8.150 nan 0.000 0.493 255 K N 1.442 121.615 120.400 -0.380 0.000 2.057 255 K HA 0.031 4.271 4.320 -0.134 0.000 0.206 255 K C 0.029 176.680 176.600 0.085 0.000 1.050 255 K CA 1.970 58.185 56.287 -0.120 0.000 0.935 255 K CB -0.292 32.177 32.500 -0.052 0.000 0.715 255 K HN 0.819 nan 8.250 nan 0.000 0.439 256 F N -3.467 116.463 119.950 -0.033 0.000 2.741 256 F HA 0.624 5.070 4.527 -0.136 0.000 0.313 256 F C -1.465 174.394 175.800 0.098 0.000 1.153 256 F CA -1.519 56.500 58.000 0.032 0.000 0.931 256 F CB 1.033 40.067 39.000 0.057 0.000 1.335 256 F HN -0.337 nan 8.300 nan 0.000 0.460 257 V N 1.583 121.728 119.914 0.384 0.000 2.876 257 V HA 0.764 4.803 4.120 -0.134 0.000 0.312 257 V C -1.122 175.209 176.094 0.395 0.000 1.085 257 V CA -0.921 61.549 62.300 0.283 0.000 0.945 257 V CB 2.009 33.920 31.823 0.146 0.000 1.017 257 V HN 0.825 nan 8.190 nan 0.000 0.428 258 V N 2.800 122.927 119.914 0.355 0.000 2.540 258 V HA 0.872 4.912 4.120 -0.134 0.000 0.302 258 V C -0.215 176.008 176.094 0.215 0.000 1.035 258 V CA -0.221 62.183 62.300 0.173 0.000 0.873 258 V CB 1.846 33.629 31.823 -0.067 0.000 0.992 258 V HN 1.106 nan 8.190 nan 0.000 0.428 259 S N 2.868 118.618 115.700 0.083 0.000 2.596 259 S HA 0.811 5.201 4.470 -0.134 0.000 0.270 259 S C -0.674 173.892 174.600 -0.057 0.000 1.155 259 S CA -0.674 57.596 58.200 0.115 0.000 0.827 259 S CB 1.616 64.826 63.200 0.016 0.000 1.130 259 S HN 1.157 nan 8.310 nan 0.000 0.467 260 V N -1.146 118.777 119.914 0.015 0.000 3.170 260 V HA 0.583 4.623 4.120 -0.134 0.000 0.309 260 V C 0.093 176.030 176.094 -0.261 0.000 1.071 260 V CA -0.558 61.666 62.300 -0.126 0.000 1.063 260 V CB 0.510 32.341 31.823 0.012 0.000 1.123 260 V HN 0.973 nan 8.190 nan 0.000 0.464 261 D N 1.478 121.668 120.400 -0.350 0.000 2.441 261 D HA 0.370 4.930 4.640 -0.134 0.000 0.243 261 D C -0.091 176.124 176.300 -0.143 0.000 1.257 261 D CA 0.701 54.508 54.000 -0.321 0.000 1.027 261 D CB -0.369 40.275 40.800 -0.260 0.000 1.084 261 D HN 0.986 nan 8.370 nan 0.000 0.514 262 T N 0.561 115.029 114.554 -0.144 0.000 2.841 262 T HA 0.536 4.806 4.350 -0.134 0.000 0.296 262 T C 1.449 176.132 174.700 -0.028 0.000 1.166 262 T CA -0.167 61.899 62.100 -0.056 0.000 1.007 262 T CB 1.145 69.978 68.868 -0.057 0.000 1.253 262 T HN 0.175 nan 8.240 nan 0.000 0.511 263 G N 1.326 110.150 108.800 0.040 0.000 2.513 263 G HA2 -0.147 3.733 3.960 -0.134 0.000 0.219 263 G HA3 -0.147 3.733 3.960 -0.134 0.000 0.219 263 G C 1.272 176.180 174.900 0.014 0.000 1.160 263 G CA 0.900 46.033 45.100 0.055 0.000 0.767 263 G HN 0.539 nan 8.290 nan 0.000 0.571 264 L N 1.053 122.265 121.223 -0.018 0.000 2.353 264 L HA 0.036 4.296 4.340 -0.134 0.000 0.220 264 L C 2.932 179.773 176.870 -0.048 0.000 1.133 264 L CA 1.630 56.454 54.840 -0.027 0.000 0.798 264 L CB -0.630 41.404 42.059 -0.041 0.000 0.922 264 L HN 0.339 nan 8.230 nan 0.000 0.445 265 S N -1.723 113.922 115.700 -0.092 0.000 2.377 265 S HA -0.147 4.243 4.470 -0.134 0.000 0.223 265 S C 2.048 176.567 174.600 -0.136 0.000 1.030 265 S CA 0.539 58.655 58.200 -0.140 0.000 0.970 265 S CB -0.184 62.874 63.200 -0.238 0.000 0.830 265 S HN 0.516 nan 8.310 nan 0.000 0.473 266 H N 0.676 119.737 119.070 -0.016 0.000 2.423 266 H HA -0.008 4.502 4.556 -0.076 0.000 0.297 266 H C 2.112 177.392 175.328 -0.079 0.000 1.075 266 H CA 1.446 57.490 56.048 -0.007 0.000 1.342 266 H CB -0.523 29.192 29.762 -0.080 0.000 1.395 266 H HN 0.352 nan 8.280 nan 0.000 0.530 267 L N 0.842 122.080 121.223 0.025 0.000 2.046 267 L HA -0.130 4.130 4.340 -0.134 0.000 0.208 267 L C 2.203 179.031 176.870 -0.070 0.000 1.077 267 L CA 1.735 56.567 54.840 -0.013 0.000 0.747 267 L CB -0.899 41.172 42.059 0.019 0.000 0.896 267 L HN 0.080 nan 8.230 nan 0.000 0.432 268 T N 0.030 114.547 114.554 -0.060 0.000 2.720 268 T HA -0.183 4.086 4.350 -0.134 0.000 0.268 268 T C 1.920 176.574 174.700 -0.077 0.000 1.037 268 T CA 1.464 63.525 62.100 -0.065 0.000 1.144 268 T CB -0.612 68.237 68.868 -0.032 0.000 0.864 268 T HN 0.542 nan 8.240 nan 0.000 0.444 269 A N 1.597 124.380 122.820 -0.063 0.000 1.877 269 A HA 0.138 4.378 4.320 -0.134 0.000 0.216 269 A C 2.644 180.050 177.584 -0.297 0.000 1.186 269 A CA 1.827 53.828 52.037 -0.060 0.000 0.620 269 A CB -1.170 17.879 19.000 0.082 0.000 0.822 269 A HN 0.516 nan 8.150 nan 0.000 0.443 270 A N -0.848 121.639 122.820 -0.555 0.000 2.131 270 A HA 0.054 4.293 4.320 -0.134 0.000 0.220 270 A C 1.825 179.145 177.584 -0.441 0.000 1.158 270 A CA 1.304 52.645 52.037 -1.161 0.000 0.665 270 A CB -0.475 18.117 19.000 -0.680 0.000 0.795 270 A HN 0.476 nan 8.150 nan 0.000 0.460 271 L N -1.368 119.730 121.223 -0.209 0.000 2.607 271 L HA 0.095 4.355 4.340 -0.134 0.000 0.228 271 L C 0.404 177.252 176.870 -0.035 0.000 1.123 271 L CA 0.194 54.982 54.840 -0.086 0.000 0.890 271 L CB -0.029 41.955 42.059 -0.126 0.000 1.103 271 L HN 0.329 nan 8.230 nan 0.000 0.468 272 D N 1.354 121.736 120.400 -0.030 0.000 2.772 272 D HA -0.178 4.382 4.640 -0.134 0.000 0.233 272 D C -0.087 176.218 176.300 0.009 0.000 1.143 272 D CA 0.578 54.592 54.000 0.023 0.000 0.700 272 D CB -0.153 40.686 40.800 0.065 0.000 1.076 272 D HN 0.081 nan 8.370 nan 0.000 0.430 273 R N 0.279 120.775 120.500 -0.006 0.000 2.346 273 R HA 0.468 4.728 4.340 -0.134 0.000 0.311 273 R C -2.370 173.953 176.300 0.039 0.000 0.983 273 R CA -1.876 54.227 56.100 0.005 0.000 0.880 273 R CB 0.778 31.067 30.300 -0.020 0.000 1.100 273 R HN 0.080 nan 8.270 nan 0.000 0.453 274 P HA -0.060 nan 4.420 nan 0.000 0.262 274 P C -0.571 176.812 177.300 0.138 0.000 1.182 274 P CA 0.587 63.742 63.100 0.093 0.000 0.761 274 P CB 0.389 32.155 31.700 0.110 0.000 0.795 275 N N 2.771 121.538 118.700 0.112 0.000 2.397 275 N HA 0.406 5.066 4.740 -0.134 0.000 0.291 275 N C -1.529 174.041 175.510 0.101 0.000 1.065 275 N CA -0.611 52.509 53.050 0.116 0.000 0.884 275 N CB 0.915 39.439 38.487 0.062 0.000 1.551 275 N HN 0.061 nan 8.380 nan 0.000 0.487 276 I N 2.489 123.118 120.570 0.099 0.000 2.359 276 I HA 0.216 4.306 4.170 -0.134 0.000 0.284 276 I C -0.100 175.947 176.117 -0.117 0.000 1.018 276 I CA -0.111 61.200 61.300 0.018 0.000 1.173 276 I CB 1.559 39.574 38.000 0.025 0.000 1.326 276 I HN 0.360 nan 8.210 nan 0.000 0.462 277 T N 6.027 120.482 114.554 -0.165 0.000 2.749 277 T HA 0.446 4.715 4.350 -0.134 0.000 0.287 277 T C -0.023 174.374 174.700 -0.505 0.000 0.970 277 T CA -0.578 61.316 62.100 -0.343 0.000 0.980 277 T CB 1.077 69.714 68.868 -0.383 0.000 0.924 277 T HN 0.359 nan 8.240 nan 0.000 0.456 278 V N 2.679 122.223 119.914 -0.615 0.000 2.406 278 V HA 0.597 4.636 4.120 -0.134 0.000 0.272 278 V C -1.099 174.654 176.094 -0.569 0.000 1.043 278 V CA -0.802 61.121 62.300 -0.629 0.000 0.915 278 V CB -0.438 30.837 31.823 -0.914 0.000 0.988 278 V HN 0.690 nan 8.190 nan 0.000 0.466 279 Y N 3.853 123.989 120.300 -0.272 0.000 2.457 279 Y HA 0.837 5.300 4.550 -0.145 0.000 0.333 279 Y C 1.084 176.906 175.900 -0.130 0.000 1.119 279 Y CA 0.355 58.356 58.100 -0.165 0.000 1.143 279 Y CB 2.310 40.695 38.460 -0.126 0.000 1.230 279 Y HN 0.840 nan 8.280 nan 0.000 0.469 280 G N 0.591 109.445 108.800 0.090 0.000 3.110 280 G HA2 0.196 4.076 3.960 -0.134 0.000 0.207 280 G HA3 0.196 4.076 3.960 -0.134 0.000 0.207 280 G C -1.992 172.950 174.900 0.071 0.000 1.841 280 G CA -0.637 44.498 45.100 0.057 0.000 0.751 280 G HN 0.430 nan 8.290 nan 0.000 0.771 281 P HA 0.203 nan 4.420 nan 0.000 0.255 281 P C -0.194 177.145 177.300 0.065 0.000 1.357 281 P CA 0.466 63.599 63.100 0.055 0.000 0.839 281 P CB 0.065 31.796 31.700 0.051 0.000 1.356 282 T N -2.491 112.129 114.554 0.109 0.000 2.929 282 T HA 0.341 4.611 4.350 -0.134 0.000 0.284 282 T C -0.462 174.275 174.700 0.061 0.000 1.014 282 T CA -0.807 61.373 62.100 0.133 0.000 1.051 282 T CB 1.514 70.528 68.868 0.243 0.000 1.028 282 T HN -0.124 nan 8.240 nan 0.000 0.485 283 D N 2.144 122.553 120.400 0.014 0.000 2.303 283 D HA 0.398 4.958 4.640 -0.134 0.000 0.236 283 D C -1.874 174.355 176.300 -0.118 0.000 1.068 283 D CA -1.220 52.733 54.000 -0.079 0.000 0.830 283 D CB 1.373 42.149 40.800 -0.040 0.000 1.109 283 D HN 0.329 nan 8.370 nan 0.000 0.496 291 G N 4.289 112.593 108.800 -0.826 0.000 2.804 291 G HA2 -0.223 3.657 3.960 -0.134 0.000 0.230 291 G HA3 -0.223 3.657 3.960 -0.134 0.000 0.230 291 G C -0.815 173.918 174.900 -0.278 0.000 1.386 291 G CA -0.231 44.450 45.100 -0.699 0.000 0.875 291 G HN 0.921 nan 8.290 nan 0.000 0.557 292 K N 0.622 120.898 120.400 -0.208 0.000 2.604 292 K HA 0.028 4.267 4.320 -0.134 0.000 0.278 292 K C 1.120 177.690 176.600 -0.051 0.000 0.975 292 K CA 1.178 57.405 56.287 -0.100 0.000 1.066 292 K CB 0.011 32.465 32.500 -0.077 0.000 0.840 292 K HN 0.855 nan 8.250 nan 0.000 0.491 293 N N -0.606 118.078 118.700 -0.026 0.000 2.920 293 N HA -0.157 4.502 4.740 -0.134 0.000 0.199 293 N C -1.135 174.391 175.510 0.025 0.000 0.997 293 N CA 1.396 54.448 53.050 0.002 0.000 1.034 293 N CB -0.601 37.894 38.487 0.012 0.000 0.977 293 N HN 0.554 nan 8.380 nan 0.000 0.579 294 Q N 0.586 120.399 119.800 0.022 0.000 2.322 294 Q HA 0.449 4.709 4.340 -0.134 0.000 0.256 294 Q C -0.096 175.950 176.000 0.078 0.000 0.960 294 Q CA 0.480 56.316 55.803 0.055 0.000 0.934 294 Q CB 0.681 29.457 28.738 0.063 0.000 1.200 294 Q HN 0.433 nan 8.270 nan 0.000 0.435 295 M N 1.742 121.414 119.600 0.120 0.000 2.336 295 M HA 0.422 4.822 4.480 -0.134 0.000 0.342 295 M C -0.354 176.051 176.300 0.175 0.000 1.128 295 M CA -0.896 54.528 55.300 0.207 0.000 1.016 295 M CB 1.952 34.762 32.600 0.350 0.000 1.665 295 M HN 0.089 nan 8.290 nan 0.000 0.445 296 V N 2.195 122.210 119.914 0.169 0.000 2.364 296 V HA 0.239 4.279 4.120 -0.134 0.000 0.272 296 V C -0.673 175.290 176.094 -0.218 0.000 1.036 296 V CA -0.657 61.676 62.300 0.056 0.000 0.880 296 V CB 1.229 33.050 31.823 -0.004 0.000 0.991 296 V HN 1.002 nan 8.190 nan 0.000 0.460 297 C N 8.008 127.044 119.300 -0.440 0.000 2.258 297 C HA 0.536 4.916 4.460 -0.134 0.000 0.321 297 C C 0.483 175.272 174.990 -0.335 0.000 1.168 297 C CA -0.849 57.691 59.018 -0.797 0.000 1.531 297 C CB -0.562 26.466 27.740 -1.187 0.000 2.095 297 C HN 0.927 nan 8.230 nan 0.000 0.449 298 R N 3.886 124.256 120.500 -0.216 0.000 2.357 298 R HA 0.600 4.860 4.340 -0.134 0.000 0.296 298 R C 0.310 176.535 176.300 -0.124 0.000 1.052 298 R CA -0.108 55.925 56.100 -0.112 0.000 0.988 298 R CB 1.301 31.552 30.300 -0.081 0.000 1.025 298 R HN 0.834 nan 8.270 nan 0.000 0.469 299 A N 4.590 127.353 122.820 -0.094 0.000 2.322 299 A HA 0.407 4.647 4.320 -0.134 0.000 0.269 299 A C -2.160 175.399 177.584 -0.043 0.000 1.094 299 A CA -1.642 50.346 52.037 -0.081 0.000 0.807 299 A CB 0.147 19.111 19.000 -0.060 0.000 1.047 299 A HN 0.414 nan 8.150 nan 0.000 0.487 300 P HA 0.306 nan 4.420 nan 0.000 0.271 300 P C 0.892 178.189 177.300 -0.005 0.000 1.226 300 P CA 1.614 64.704 63.100 -0.016 0.000 0.765 300 P CB 0.791 32.483 31.700 -0.013 0.000 0.835 301 G N 3.437 112.235 108.800 -0.003 0.000 2.168 301 G HA2 -0.368 3.512 3.960 -0.134 0.000 0.263 301 G HA3 -0.368 3.512 3.960 -0.134 0.000 0.263 301 G C 0.611 175.515 174.900 0.007 0.000 0.977 301 G CA 0.379 45.481 45.100 0.004 0.000 0.659 301 G HN 0.723 nan 8.290 nan 0.000 0.533 302 N N -0.746 117.955 118.700 0.002 0.000 2.782 302 N HA -0.204 4.456 4.740 -0.134 0.000 0.251 302 N C 0.125 175.649 175.510 0.023 0.000 1.101 302 N CA 1.254 54.309 53.050 0.009 0.000 0.764 302 N CB -0.529 37.964 38.487 0.010 0.000 1.122 302 N HN 1.057 nan 8.380 nan 0.000 0.561 303 E N 0.377 120.592 120.200 0.025 0.000 2.182 303 E HA 0.315 4.585 4.350 -0.134 0.000 0.258 303 E C 0.662 177.296 176.600 0.056 0.000 0.879 303 E CA -0.750 55.678 56.400 0.046 0.000 0.754 303 E CB 1.131 30.860 29.700 0.049 0.000 1.162 303 E HN 0.125 nan 8.360 nan 0.000 0.419 304 L N 2.143 123.416 121.223 0.083 0.000 2.270 304 L HA -0.241 4.018 4.340 -0.134 0.000 0.217 304 L C 2.044 179.035 176.870 0.202 0.000 1.107 304 L CA 1.264 56.193 54.840 0.148 0.000 0.772 304 L CB -0.512 41.678 42.059 0.218 0.000 0.902 304 L HN 0.598 nan 8.230 nan 0.000 0.439 305 S N -0.546 115.249 115.700 0.159 0.000 2.383 305 S HA -0.261 4.129 4.470 -0.134 0.000 0.229 305 S C 1.805 176.470 174.600 0.109 0.000 1.030 305 S CA 1.374 59.678 58.200 0.173 0.000 1.002 305 S CB -0.225 63.049 63.200 0.123 0.000 0.829 305 S HN 0.556 nan 8.310 nan 0.000 0.467 306 Q N -0.046 119.780 119.800 0.043 0.000 2.403 306 Q HA 0.210 4.469 4.340 -0.134 0.000 0.203 306 Q C -0.279 175.685 176.000 -0.061 0.000 0.932 306 Q CA -0.089 55.711 55.803 -0.005 0.000 0.945 306 Q CB 0.076 28.820 28.738 0.010 0.000 1.045 306 Q HN 0.284 nan 8.270 nan 0.000 0.511 307 L N 2.278 123.460 121.223 -0.068 0.000 2.282 307 L HA 0.167 4.427 4.340 -0.134 0.000 0.287 307 L C 0.234 177.048 176.870 -0.093 0.000 1.075 307 L CA -0.060 54.752 54.840 -0.047 0.000 0.839 307 L CB 0.299 42.334 42.059 -0.039 0.000 1.219 307 L HN 0.014 nan 8.230 nan 0.000 0.434 308 T N 1.558 116.045 114.554 -0.111 0.000 2.813 308 T HA 0.439 4.709 4.350 -0.134 0.000 0.297 308 T C 1.350 176.130 174.700 0.133 0.000 1.036 308 T CA -0.060 61.984 62.100 -0.092 0.000 1.044 308 T CB 1.009 69.870 68.868 -0.012 0.000 0.993 308 T HN 0.676 nan 8.240 nan 0.000 0.535 309 A N 1.522 124.431 122.820 0.148 0.000 1.898 309 A HA -0.072 4.168 4.320 -0.134 0.000 0.216 309 A C 2.448 180.134 177.584 0.170 0.000 1.181 309 A CA 1.146 53.331 52.037 0.247 0.000 0.620 309 A CB -1.010 18.080 19.000 0.151 0.000 0.819 309 A HN 0.900 nan 8.150 nan 0.000 0.442 310 N N 0.490 119.256 118.700 0.110 0.000 2.036 310 N HA -0.204 4.456 4.740 -0.134 0.000 0.195 310 N C 2.001 177.554 175.510 0.072 0.000 1.037 310 N CA 1.723 54.822 53.050 0.082 0.000 0.855 310 N CB -0.438 38.085 38.487 0.060 0.000 1.033 310 N HN 0.457 nan 8.380 nan 0.000 0.423 311 A N 0.834 123.689 122.820 0.059 0.000 1.940 311 A HA -0.101 4.138 4.320 -0.134 0.000 0.219 311 A C 2.573 180.187 177.584 0.050 0.000 1.176 311 A CA 1.402 53.465 52.037 0.044 0.000 0.631 311 A CB -0.714 18.293 19.000 0.012 0.000 0.814 311 A HN 0.146 nan 8.150 nan 0.000 0.446 312 V N -0.055 119.872 119.914 0.022 0.000 2.379 312 V HA -0.223 3.817 4.120 -0.134 0.000 0.245 312 V C 2.510 178.640 176.094 0.060 0.000 1.044 312 V CA 2.283 64.554 62.300 -0.049 0.000 1.036 312 V CB -0.601 31.093 31.823 -0.216 0.000 0.664 312 V HN 0.704 nan 8.190 nan 0.000 0.453 313 K N 0.094 120.545 120.400 0.086 0.000 2.026 313 K HA -0.275 3.964 4.320 -0.134 0.000 0.208 313 K C 2.306 178.939 176.600 0.055 0.000 1.048 313 K CA 2.005 58.343 56.287 0.084 0.000 0.929 313 K CB -0.235 32.324 32.500 0.099 0.000 0.713 313 K HN 0.499 nan 8.250 nan 0.000 0.439 314 Q N -0.435 119.400 119.800 0.058 0.000 2.181 314 Q HA -0.210 4.050 4.340 -0.134 0.000 0.205 314 Q C 1.889 177.899 176.000 0.017 0.000 0.980 314 Q CA 1.506 57.326 55.803 0.028 0.000 0.862 314 Q CB -0.145 28.613 28.738 0.032 0.000 0.905 314 Q HN 0.407 nan 8.270 nan 0.000 0.429 315 F N 0.738 120.644 119.950 -0.074 0.000 2.113 315 F HA -0.173 4.274 4.527 -0.134 0.000 0.297 315 F C 1.860 177.592 175.800 -0.113 0.000 1.103 315 F CA 1.371 59.316 58.000 -0.092 0.000 1.248 315 F CB -0.134 38.799 39.000 -0.112 0.000 0.999 315 F HN 0.033 nan 8.300 nan 0.000 0.475 316 I N 0.467 121.071 120.570 0.058 0.000 2.118 316 I HA -0.355 3.734 4.170 -0.134 0.000 0.241 316 I C 2.260 178.254 176.117 -0.204 0.000 1.070 316 I CA 2.088 63.322 61.300 -0.109 0.000 1.327 316 I CB -0.722 37.177 38.000 -0.169 0.000 1.034 316 I HN 0.246 nan 8.210 nan 0.000 0.405 317 E N 0.563 120.673 120.200 -0.149 0.000 2.051 317 E HA -0.292 3.978 4.350 -0.134 0.000 0.192 317 E C 2.061 178.560 176.600 -0.168 0.000 0.991 317 E CA 1.321 57.639 56.400 -0.137 0.000 0.799 317 E CB -0.294 29.356 29.700 -0.083 0.000 0.748 317 E HN 0.498 nan 8.360 nan 0.000 0.449 318 E N 0.780 120.857 120.200 -0.203 0.000 2.219 318 E HA -0.172 4.097 4.350 -0.134 0.000 0.198 318 E C 0.954 177.371 176.600 -0.305 0.000 0.998 318 E CA 0.848 57.099 56.400 -0.248 0.000 0.818 318 E CB 0.150 29.670 29.700 -0.300 0.000 0.741 318 E HN 0.147 nan 8.360 nan 0.000 0.477 319 N N -0.336 118.145 118.700 -0.364 0.000 2.275 319 N HA 0.170 4.830 4.740 -0.134 0.000 0.236 319 N C -0.656 174.731 175.510 -0.206 0.000 1.154 319 N CA 0.149 53.007 53.050 -0.320 0.000 0.866 319 N CB 1.319 39.539 38.487 -0.444 0.000 1.093 319 N HN 0.055 nan 8.380 nan 0.000 0.515 320 A N 0.000 122.712 122.820 -0.180 0.000 2.254 320 A HA 0.000 4.240 4.320 -0.134 0.000 0.244 320 A CA 0.000 51.954 52.037 -0.139 0.000 0.836 320 A CB 0.000 18.913 19.000 -0.145 0.000 0.831 320 A HN 0.000 nan 8.150 nan 0.000 0.486