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 2pt7_1_F DATA FIRST_RESID 22 DATA SEQUENCE EAALNPLRHA TEELFGDFLK MENITEICYN GNKVVWVLKN NGEWQPFDVR DATA SEQUENCE DRKAFSLSRL MHFARCCASF KKKTIDNYEN PILSSNLANG ERVQIVLSPV DATA SEQUENCE TVNDETISIS IRIPSKTTYP HSFFEEQGFY NLLDNKEQAI SAIKDGIAIG DATA SEQUENCE KNVIVCGGTG SGKTTYIKSI MEFIPKEERI ISIEDTEEIV FKHHKNYTQL DATA SEQUENCE FFGGNITSAD CLKSCLRMRP DRIILGELRS SEAYDFYNVL CSGHKGTLTT DATA SEQUENCE LHAGSSEEAF IRLANMSSSN SAARNIKFES LIEGFKDLID MIVHINHHKQ DATA SEQUENCE CDEFYIK 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 22 E HA 0.000 nan 4.350 nan 0.000 0.291 22 E C 0.000 176.620 176.600 0.034 0.000 1.382 22 E CA 0.000 56.419 56.400 0.031 0.000 0.976 22 E CB 0.000 29.712 29.700 0.019 0.000 0.812 23 A N 1.221 124.064 122.820 0.038 0.000 1.873 23 A HA 0.135 4.454 4.320 -0.001 0.000 0.215 23 A C 2.174 179.790 177.584 0.052 0.000 1.186 23 A CA 1.672 53.734 52.037 0.042 0.000 0.616 23 A CB -0.482 18.540 19.000 0.036 0.000 0.823 23 A HN 0.248 nan 8.150 nan 0.000 0.442 24 A N -1.760 121.097 122.820 0.061 0.000 2.235 24 A HA 0.314 4.633 4.320 -0.001 0.000 0.208 24 A C 1.154 178.802 177.584 0.105 0.000 1.172 24 A CA 0.778 52.866 52.037 0.084 0.000 0.786 24 A CB -0.243 18.812 19.000 0.091 0.000 0.804 24 A HN 0.508 nan 8.150 nan 0.000 0.479 25 L N -0.584 120.681 121.223 0.069 0.000 3.141 25 L HA 0.448 4.787 4.340 -0.001 0.000 0.263 25 L C 0.337 177.191 176.870 -0.026 0.000 1.312 25 L CA 0.135 54.986 54.840 0.018 0.000 1.012 25 L CB -0.365 41.724 42.059 0.049 0.000 1.408 25 L HN 0.190 nan 8.230 nan 0.000 0.559 26 N N -0.940 117.763 118.700 0.005 0.000 2.428 26 N HA 0.231 4.971 4.740 -0.001 0.000 0.249 26 N C -1.490 174.076 175.510 0.092 0.000 1.092 26 N CA 0.334 53.400 53.050 0.026 0.000 0.833 26 N CB 0.212 38.740 38.487 0.069 0.000 1.575 26 N HN 0.058 nan 8.380 nan 0.000 0.476 27 P HA -0.015 nan 4.420 nan 0.000 0.221 27 P C 1.591 178.967 177.300 0.127 0.000 1.150 27 P CA 0.588 63.775 63.100 0.144 0.000 0.800 27 P CB 0.330 32.107 31.700 0.129 0.000 0.787 28 L N -0.225 121.022 121.223 0.040 0.000 2.072 28 L HA -0.021 4.318 4.340 -0.001 0.000 0.205 28 L C 2.349 179.210 176.870 -0.015 0.000 1.079 28 L CA 1.713 56.545 54.840 -0.013 0.000 0.752 28 L CB -0.756 41.189 42.059 -0.189 0.000 0.906 28 L HN -0.246 nan 8.230 nan 0.000 0.436 29 R N -1.236 119.219 120.500 -0.075 0.000 2.083 29 R HA -0.209 4.130 4.340 -0.001 0.000 0.237 29 R C 2.221 178.454 176.300 -0.111 0.000 1.137 29 R CA 2.031 58.060 56.100 -0.119 0.000 0.951 29 R CB -0.741 29.444 30.300 -0.191 0.000 0.851 29 R HN 0.545 nan 8.270 nan 0.000 0.434 30 H N -0.410 118.646 119.070 -0.024 0.000 2.428 30 H HA 0.023 4.578 4.556 -0.001 0.000 0.296 30 H C 2.035 177.324 175.328 -0.065 0.000 1.062 30 H CA 1.159 57.183 56.048 -0.040 0.000 1.350 30 H CB 0.103 29.843 29.762 -0.036 0.000 1.403 30 H HN 0.300 nan 8.280 nan 0.000 0.533 31 A N -0.140 122.725 122.820 0.075 0.000 1.930 31 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 31 A C 2.255 179.868 177.584 0.048 0.000 1.175 31 A CA 1.828 53.870 52.037 0.008 0.000 0.627 31 A CB -0.603 18.444 19.000 0.080 0.000 0.815 31 A HN 0.371 nan 8.150 nan 0.000 0.443 32 T N -0.716 113.916 114.554 0.129 0.000 2.896 32 T HA -0.077 4.273 4.350 -0.001 0.000 0.263 32 T C 1.817 176.529 174.700 0.021 0.000 1.050 32 T CA 1.232 63.419 62.100 0.145 0.000 1.140 32 T CB -0.140 68.847 68.868 0.199 0.000 0.877 32 T HN 0.666 nan 8.240 nan 0.000 0.457 33 E N 1.089 121.280 120.200 -0.016 0.000 2.077 33 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 33 E C 2.219 178.768 176.600 -0.085 0.000 0.989 33 E CA 1.031 57.404 56.400 -0.044 0.000 0.800 33 E CB -0.005 29.663 29.700 -0.054 0.000 0.746 33 E HN 0.550 nan 8.360 nan 0.000 0.452 34 E N -0.481 119.647 120.200 -0.120 0.000 2.150 34 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 34 E C 1.772 178.178 176.600 -0.324 0.000 0.985 34 E CA 0.634 56.923 56.400 -0.184 0.000 0.814 34 E CB 0.245 29.831 29.700 -0.191 0.000 0.752 34 E HN 0.183 nan 8.360 nan 0.000 0.466 35 L N -1.391 119.543 121.223 -0.483 0.000 2.347 35 L HA 0.096 4.436 4.340 -0.001 0.000 0.196 35 L C 1.165 177.616 176.870 -0.698 0.000 1.072 35 L CA 1.029 55.289 54.840 -0.967 0.000 0.817 35 L CB 0.077 41.225 42.059 -1.518 0.000 1.029 35 L HN 0.072 nan 8.230 nan 0.000 0.478 36 F N -1.174 118.725 119.950 -0.085 0.000 2.668 36 F HA 0.312 4.838 4.527 -0.001 0.000 0.301 36 F C 1.930 177.791 175.800 0.103 0.000 1.106 36 F CA 0.016 58.133 58.000 0.197 0.000 1.289 36 F CB -0.240 38.805 39.000 0.075 0.000 1.006 36 F HN -0.005 nan 8.300 nan 0.000 0.535 37 G N 0.361 109.197 108.800 0.059 0.000 2.440 37 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.218 37 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.218 37 G C 1.423 176.246 174.900 -0.128 0.000 1.154 37 G CA 1.166 46.245 45.100 -0.035 0.000 0.767 37 G HN 0.195 nan 8.290 nan 0.000 0.552 38 D N 0.412 120.610 120.400 -0.337 0.000 2.178 38 D HA -0.046 4.594 4.640 -0.001 0.000 0.202 38 D C 2.187 178.174 176.300 -0.521 0.000 0.974 38 D CA 0.700 54.383 54.000 -0.528 0.000 0.841 38 D CB -0.271 40.030 40.800 -0.832 0.000 0.953 38 D HN 0.467 nan 8.370 nan 0.000 0.478 39 F N 0.372 120.277 119.950 -0.076 0.000 2.270 39 F HA 0.103 4.629 4.527 -0.001 0.000 0.295 39 F C 2.398 178.172 175.800 -0.043 0.000 1.087 39 F CA 0.131 58.072 58.000 -0.100 0.000 1.365 39 F CB -0.471 38.520 39.000 -0.015 0.000 1.056 39 F HN -0.160 nan 8.300 nan 0.000 0.506 40 L N 0.228 121.545 121.223 0.155 0.000 2.201 40 L HA -0.137 4.203 4.340 -0.001 0.000 0.212 40 L C 1.970 178.851 176.870 0.019 0.000 1.105 40 L CA 1.249 56.137 54.840 0.080 0.000 0.775 40 L CB -0.443 41.663 42.059 0.080 0.000 0.913 40 L HN 0.067 nan 8.230 nan 0.000 0.440 41 K N -0.371 120.019 120.400 -0.017 0.000 2.487 41 K HA 0.117 4.436 4.320 -0.001 0.000 0.192 41 K C 0.440 177.020 176.600 -0.034 0.000 1.027 41 K CA 0.074 56.340 56.287 -0.036 0.000 1.054 41 K CB 0.124 32.589 32.500 -0.060 0.000 0.824 41 K HN 0.301 nan 8.250 nan 0.000 0.510 42 M N 1.611 121.197 119.600 -0.023 0.000 2.228 42 M HA 0.041 4.520 4.480 -0.001 0.000 0.351 42 M C 0.096 176.395 176.300 -0.002 0.000 1.233 42 M CA 0.597 55.891 55.300 -0.011 0.000 1.129 42 M CB 0.582 33.187 32.600 0.009 0.000 1.604 42 M HN -0.025 nan 8.290 nan 0.000 0.457 43 E N 1.930 122.128 120.200 -0.003 0.000 2.343 43 E HA 0.160 4.509 4.350 -0.001 0.000 0.269 43 E C -0.285 176.311 176.600 -0.006 0.000 1.047 43 E CA -0.279 56.115 56.400 -0.010 0.000 0.874 43 E CB 0.496 30.187 29.700 -0.016 0.000 1.033 43 E HN 0.686 nan 8.360 nan 0.000 0.409 44 N N 0.864 119.552 118.700 -0.020 0.000 2.754 44 N HA -0.199 4.541 4.740 -0.001 0.000 0.248 44 N C -0.532 174.969 175.510 -0.016 0.000 1.093 44 N CA 0.226 53.262 53.050 -0.022 0.000 0.699 44 N CB -1.468 37.008 38.487 -0.019 0.000 1.016 44 N HN 0.413 nan 8.380 nan 0.000 0.552 45 I N -4.164 116.398 120.570 -0.014 0.000 2.648 45 I HA 0.540 4.709 4.170 -0.001 0.000 0.304 45 I C 1.103 177.200 176.117 -0.034 0.000 1.009 45 I CA -0.546 60.742 61.300 -0.019 0.000 1.114 45 I CB 2.151 40.156 38.000 0.009 0.000 1.293 45 I HN -0.114 nan 8.210 nan 0.000 0.449 46 T N 0.913 115.429 114.554 -0.062 0.000 2.966 46 T HA 0.292 4.641 4.350 -0.001 0.000 0.254 46 T C -0.073 174.593 174.700 -0.057 0.000 0.961 46 T CA 0.298 62.361 62.100 -0.061 0.000 0.915 46 T CB 0.027 68.851 68.868 -0.073 0.000 1.186 46 T HN 0.787 nan 8.240 nan 0.000 0.505 47 E N 0.149 120.304 120.200 -0.075 0.000 2.352 47 E HA 0.607 4.956 4.350 -0.001 0.000 0.280 47 E C -1.860 174.777 176.600 0.061 0.000 0.930 47 E CA -0.575 55.821 56.400 -0.008 0.000 0.765 47 E CB 1.634 31.341 29.700 0.012 0.000 1.219 47 E HN 0.324 nan 8.360 nan 0.000 0.434 48 I N 2.902 123.522 120.570 0.083 0.000 2.447 48 I HA 0.481 4.650 4.170 -0.001 0.000 0.287 48 I C -0.957 175.226 176.117 0.111 0.000 1.023 48 I CA -0.813 60.538 61.300 0.085 0.000 1.083 48 I CB 1.612 39.570 38.000 -0.070 0.000 1.245 48 I HN 0.446 nan 8.210 nan 0.000 0.434 49 C N 5.259 124.715 119.300 0.260 0.000 2.408 49 C HA 0.507 4.967 4.460 -0.001 0.000 0.321 49 C C -0.633 174.552 174.990 0.324 0.000 1.245 49 C CA -0.752 58.413 59.018 0.246 0.000 1.523 49 C CB 1.249 29.113 27.740 0.205 0.000 2.178 49 C HN 0.626 nan 8.230 nan 0.000 0.488 50 Y N 2.252 122.661 120.300 0.182 0.000 2.341 50 Y HA 0.381 4.931 4.550 -0.001 0.000 0.338 50 Y C 0.557 176.559 175.900 0.171 0.000 0.965 50 Y CA -0.337 57.898 58.100 0.224 0.000 1.108 50 Y CB 0.958 39.629 38.460 0.351 0.000 1.180 50 Y HN 0.778 nan 8.280 nan 0.000 0.458 51 N N 3.489 121.955 118.700 -0.390 0.000 2.273 51 N HA 0.224 4.963 4.740 -0.001 0.000 0.231 51 N C 0.773 176.051 175.510 -0.387 0.000 1.134 51 N CA 0.325 53.207 53.050 -0.279 0.000 0.856 51 N CB 0.767 39.147 38.487 -0.178 0.000 1.068 51 N HN 1.025 nan 8.380 nan 0.000 0.510 52 G N 1.597 109.929 108.800 -0.780 0.000 2.148 52 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.254 52 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.254 52 G C 0.296 175.056 174.900 -0.233 0.000 0.981 52 G CA 0.051 44.952 45.100 -0.332 0.000 0.670 52 G HN 0.412 nan 8.290 nan 0.000 0.528 53 N N 0.437 118.904 118.700 -0.389 0.000 2.433 53 N HA 0.247 4.986 4.740 -0.001 0.000 0.270 53 N C 1.079 176.548 175.510 -0.069 0.000 1.354 53 N CA -0.064 52.907 53.050 -0.131 0.000 0.889 53 N CB -0.045 38.391 38.487 -0.085 0.000 1.285 53 N HN 0.229 nan 8.380 nan 0.000 0.503 54 K N -1.091 119.330 120.400 0.034 0.000 3.130 54 K HA -0.130 4.189 4.320 -0.001 0.000 0.282 54 K C -0.848 175.744 176.600 -0.012 0.000 1.145 54 K CA 0.493 56.847 56.287 0.113 0.000 0.831 54 K CB -2.160 30.370 32.500 0.050 0.000 1.226 54 K HN 0.109 nan 8.250 nan 0.000 0.478 55 V N 1.136 121.011 119.914 -0.065 0.000 2.444 55 V HA 0.320 4.439 4.120 -0.001 0.000 0.294 55 V C 0.302 176.310 176.094 -0.145 0.000 1.022 55 V CA -0.971 61.212 62.300 -0.194 0.000 0.850 55 V CB 2.290 33.933 31.823 -0.301 0.000 0.992 55 V HN -0.043 nan 8.190 nan 0.000 0.426 56 V N 4.301 124.093 119.914 -0.203 0.000 2.364 56 V HA 0.351 4.470 4.120 -0.001 0.000 0.272 56 V C -0.726 175.301 176.094 -0.112 0.000 1.036 56 V CA -0.478 61.732 62.300 -0.150 0.000 0.880 56 V CB 0.937 32.360 31.823 -0.667 0.000 0.991 56 V HN 0.876 nan 8.190 nan 0.000 0.460 57 W N 3.978 125.343 121.300 0.108 0.000 2.361 57 W HA 0.630 5.289 4.660 -0.001 0.000 0.309 57 W C -0.367 176.407 176.519 0.424 0.000 1.122 57 W CA -0.560 56.944 57.345 0.266 0.000 1.208 57 W CB 1.406 30.935 29.460 0.114 0.000 1.246 57 W HN 0.273 nan 8.180 nan 0.000 0.490 58 V N 5.481 125.790 119.914 0.658 0.000 2.417 58 V HA 0.340 4.460 4.120 -0.001 0.000 0.291 58 V C -0.606 175.620 176.094 0.219 0.000 1.024 58 V CA -1.133 61.411 62.300 0.408 0.000 0.861 58 V CB 1.385 33.410 31.823 0.336 0.000 0.985 58 V HN 0.314 nan 8.190 nan 0.000 0.436 59 L N 6.146 127.213 121.223 -0.260 0.000 2.264 59 L HA 0.511 4.850 4.340 -0.001 0.000 0.289 59 L C 0.151 176.833 176.870 -0.312 0.000 1.044 59 L CA 0.239 54.636 54.840 -0.737 0.000 0.807 59 L CB 0.690 41.860 42.059 -1.481 0.000 1.192 59 L HN 0.575 nan 8.230 nan 0.000 0.425 60 K N 3.239 123.515 120.400 -0.207 0.000 2.090 60 K HA 0.278 4.597 4.320 -0.001 0.000 0.250 60 K C 0.679 177.221 176.600 -0.097 0.000 1.004 60 K CA -0.689 55.546 56.287 -0.087 0.000 0.919 60 K CB 0.603 33.093 32.500 -0.016 0.000 1.045 60 K HN 0.503 nan 8.250 nan 0.000 0.471 61 N N 1.573 120.246 118.700 -0.044 0.000 2.364 61 N HA -0.151 4.589 4.740 -0.001 0.000 0.183 61 N C 1.000 176.511 175.510 0.002 0.000 1.022 61 N CA 0.931 53.970 53.050 -0.019 0.000 0.883 61 N CB -0.309 38.180 38.487 0.004 0.000 0.965 61 N HN 0.552 nan 8.380 nan 0.000 0.438 62 N N -0.051 118.650 118.700 0.002 0.000 2.521 62 N HA 0.001 4.740 4.740 -0.001 0.000 0.188 62 N C 1.014 176.527 175.510 0.005 0.000 1.146 62 N CA 1.016 54.077 53.050 0.017 0.000 0.893 62 N CB -0.260 38.243 38.487 0.027 0.000 0.975 62 N HN 0.180 nan 8.380 nan 0.000 0.451 63 G N -0.618 108.158 108.800 -0.039 0.000 2.159 63 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.227 63 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.227 63 G C -0.631 174.221 174.900 -0.080 0.000 0.986 63 G CA -0.042 45.022 45.100 -0.060 0.000 0.651 63 G HN 0.501 nan 8.290 nan 0.000 0.523 64 E N -0.829 119.327 120.200 -0.073 0.000 2.191 64 E HA 0.482 4.831 4.350 -0.001 0.000 0.278 64 E C -0.604 175.979 176.600 -0.029 0.000 0.972 64 E CA -0.917 55.486 56.400 0.006 0.000 0.804 64 E CB 1.079 30.816 29.700 0.062 0.000 1.110 64 E HN 0.310 nan 8.360 nan 0.000 0.394 65 W N 2.064 123.451 121.300 0.146 0.000 2.338 65 W HA 0.197 4.856 4.660 -0.002 0.000 0.307 65 W C 0.254 176.928 176.519 0.259 0.000 1.167 65 W CA -0.248 57.236 57.345 0.233 0.000 1.208 65 W CB 1.002 30.614 29.460 0.254 0.000 1.228 65 W HN 0.333 nan 8.180 nan 0.000 0.499 66 Q N 6.209 126.300 119.800 0.484 0.000 2.341 66 Q HA 0.329 4.668 4.340 -0.001 0.000 0.268 66 Q C -2.355 173.669 176.000 0.040 0.000 1.013 66 Q CA -2.297 53.628 55.803 0.204 0.000 0.798 66 Q CB 1.974 30.790 28.738 0.129 0.000 1.253 66 Q HN 0.095 nan 8.270 nan 0.000 0.457 67 P HA 0.174 nan 4.420 nan 0.000 0.275 67 P C -1.187 175.682 177.300 -0.717 0.000 1.227 67 P CA 0.020 62.583 63.100 -0.896 0.000 0.781 67 P CB 0.461 31.392 31.700 -1.282 0.000 0.906 68 F N 0.728 120.450 119.950 -0.380 0.000 2.553 68 F HA 0.224 4.750 4.527 -0.001 0.000 0.335 68 F C 0.541 176.222 175.800 -0.199 0.000 1.148 68 F CA -0.608 57.302 58.000 -0.150 0.000 0.963 68 F CB 1.378 40.449 39.000 0.119 0.000 1.217 68 F HN 0.200 nan 8.300 nan 0.000 0.441 69 D N 2.499 122.876 120.400 -0.039 0.000 2.371 69 D HA 0.330 4.969 4.640 -0.001 0.000 0.256 69 D C 0.337 176.624 176.300 -0.021 0.000 1.193 69 D CA 0.109 54.068 54.000 -0.068 0.000 0.881 69 D CB 1.062 41.819 40.800 -0.073 0.000 1.143 69 D HN 0.345 nan 8.370 nan 0.000 0.473 70 V N 2.305 122.158 119.914 -0.101 0.000 2.915 70 V HA 0.315 4.434 4.120 -0.001 0.000 0.364 70 V C 1.568 177.610 176.094 -0.087 0.000 1.354 70 V CA -0.589 61.621 62.300 -0.149 0.000 1.213 70 V CB 0.267 31.760 31.823 -0.550 0.000 1.268 70 V HN 0.542 nan 8.190 nan 0.000 0.557 71 R N 0.903 121.383 120.500 -0.033 0.000 2.115 71 R HA -0.045 4.295 4.340 -0.001 0.000 0.230 71 R C 0.829 177.141 176.300 0.021 0.000 1.111 71 R CA 1.628 57.730 56.100 0.005 0.000 0.976 71 R CB 0.124 30.425 30.300 0.001 0.000 0.870 71 R HN 0.596 nan 8.270 nan 0.000 0.445 72 D N 0.931 121.341 120.400 0.017 0.000 2.413 72 D HA 0.046 4.685 4.640 -0.001 0.000 0.237 72 D C -0.335 175.986 176.300 0.034 0.000 1.171 72 D CA 0.345 54.358 54.000 0.022 0.000 0.839 72 D CB 0.216 41.024 40.800 0.014 0.000 0.950 72 D HN 0.151 nan 8.370 nan 0.000 0.499 73 R N 0.590 121.125 120.500 0.058 0.000 2.534 73 R HA 0.250 4.589 4.340 -0.001 0.000 0.301 73 R C 0.882 177.232 176.300 0.084 0.000 0.961 73 R CA -0.563 55.588 56.100 0.085 0.000 0.871 73 R CB 2.236 32.640 30.300 0.172 0.000 1.170 73 R HN -0.152 nan 8.270 nan 0.000 0.446 74 K N 1.956 122.379 120.400 0.039 0.000 2.366 74 K HA -0.014 4.305 4.320 -0.001 0.000 0.198 74 K C 1.488 178.077 176.600 -0.018 0.000 1.044 74 K CA 1.067 57.363 56.287 0.015 0.000 0.973 74 K CB 0.180 32.677 32.500 -0.005 0.000 0.767 74 K HN 0.692 nan 8.250 nan 0.000 0.475 75 A N 0.105 122.900 122.820 -0.042 0.000 2.067 75 A HA -0.049 4.270 4.320 -0.001 0.000 0.219 75 A C 1.000 178.361 177.584 -0.371 0.000 1.158 75 A CA 0.785 52.699 52.037 -0.205 0.000 0.661 75 A CB -0.270 18.574 19.000 -0.261 0.000 0.801 75 A HN 0.289 nan 8.150 nan 0.000 0.452 76 F N 0.363 120.202 119.950 -0.185 0.000 2.798 76 F HA 0.272 4.798 4.527 -0.001 0.000 0.291 76 F C 1.198 176.929 175.800 -0.116 0.000 1.174 76 F CA -0.111 57.747 58.000 -0.237 0.000 1.392 76 F CB 0.087 38.923 39.000 -0.273 0.000 0.966 76 F HN 0.060 nan 8.300 nan 0.000 0.509 77 S N 0.213 115.921 115.700 0.013 0.000 2.585 77 S HA 0.179 4.648 4.470 -0.001 0.000 0.273 77 S C 1.597 176.221 174.600 0.040 0.000 1.339 77 S CA -0.517 57.705 58.200 0.038 0.000 1.028 77 S CB 0.744 63.953 63.200 0.015 0.000 0.906 77 S HN 0.423 nan 8.310 nan 0.000 0.528 78 L N 3.335 124.601 121.223 0.072 0.000 2.079 78 L HA -0.128 4.212 4.340 -0.001 0.000 0.210 78 L C 2.762 179.675 176.870 0.073 0.000 1.081 78 L CA 1.650 56.541 54.840 0.085 0.000 0.752 78 L CB -0.650 41.461 42.059 0.086 0.000 0.896 78 L HN 0.877 nan 8.230 nan 0.000 0.433 79 S N -0.885 114.850 115.700 0.057 0.000 2.402 79 S HA -0.119 4.351 4.470 -0.001 0.000 0.229 79 S C 2.107 176.752 174.600 0.075 0.000 1.021 79 S CA 0.386 58.624 58.200 0.064 0.000 0.974 79 S CB -0.239 62.992 63.200 0.051 0.000 0.800 79 S HN 0.321 nan 8.310 nan 0.000 0.484 80 R N 1.176 121.691 120.500 0.025 0.000 2.073 80 R HA 0.229 4.568 4.340 -0.001 0.000 0.229 80 R C 2.349 178.645 176.300 -0.006 0.000 1.120 80 R CA 0.970 57.052 56.100 -0.030 0.000 0.967 80 R CB -1.089 29.128 30.300 -0.139 0.000 0.862 80 R HN 0.454 nan 8.270 nan 0.000 0.436 81 L N 0.052 121.270 121.223 -0.007 0.000 2.141 81 L HA -0.136 4.203 4.340 -0.001 0.000 0.209 81 L C 2.409 179.405 176.870 0.210 0.000 1.094 81 L CA 0.846 55.725 54.840 0.066 0.000 0.763 81 L CB -0.302 41.796 42.059 0.065 0.000 0.908 81 L HN 0.076 nan 8.230 nan 0.000 0.437 82 M N -1.180 118.518 119.600 0.164 0.000 2.288 82 M HA -0.144 4.335 4.480 -0.001 0.000 0.266 82 M C 2.297 178.703 176.300 0.178 0.000 1.072 82 M CA 1.484 56.876 55.300 0.154 0.000 1.132 82 M CB -0.609 32.057 32.600 0.110 0.000 1.386 82 M HN 0.200 nan 8.290 nan 0.000 0.432 83 H N -0.576 118.540 119.070 0.077 0.000 2.321 83 H HA -0.190 4.365 4.556 -0.001 0.000 0.300 83 H C 1.890 177.273 175.328 0.091 0.000 1.087 83 H CA 2.028 58.115 56.048 0.065 0.000 1.319 83 H CB -0.856 28.934 29.762 0.046 0.000 1.379 83 H HN 0.403 nan 8.280 nan 0.000 0.501 84 F N 1.335 121.418 119.950 0.222 0.000 2.095 84 F HA -0.157 4.369 4.527 -0.001 0.000 0.298 84 F C 2.624 178.508 175.800 0.140 0.000 1.104 84 F CA 2.173 60.252 58.000 0.132 0.000 1.232 84 F CB -0.894 38.117 39.000 0.018 0.000 0.987 84 F HN 0.236 nan 8.300 nan 0.000 0.475 85 A N 0.950 123.783 122.820 0.021 0.000 1.883 85 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 85 A C 2.367 179.895 177.584 -0.093 0.000 1.186 85 A CA 1.953 53.938 52.037 -0.087 0.000 0.624 85 A CB -0.807 18.243 19.000 0.083 0.000 0.822 85 A HN 0.508 nan 8.150 nan 0.000 0.444 86 R N -1.284 119.206 120.500 -0.017 0.000 2.115 86 R HA -0.099 4.240 4.340 -0.001 0.000 0.230 86 R C 2.242 178.522 176.300 -0.033 0.000 1.111 86 R CA 1.250 57.336 56.100 -0.023 0.000 0.976 86 R CB -0.733 29.550 30.300 -0.028 0.000 0.870 86 R HN 0.610 nan 8.270 nan 0.000 0.445 87 C N 0.013 119.297 119.300 -0.028 0.000 2.432 87 C HA -0.150 4.309 4.460 -0.001 0.000 0.277 87 C C 2.970 177.943 174.990 -0.028 0.000 1.249 87 C CA 0.474 59.489 59.018 -0.005 0.000 1.725 87 C CB -0.740 27.037 27.740 0.062 0.000 2.028 87 C HN 0.625 nan 8.230 nan 0.000 0.477 88 C N 0.684 119.882 119.300 -0.169 0.000 2.413 88 C HA -0.082 4.377 4.460 -0.001 0.000 0.276 88 C C 3.036 178.033 174.990 0.013 0.000 1.248 88 C CA 1.219 60.167 59.018 -0.116 0.000 1.742 88 C CB -1.576 25.975 27.740 -0.315 0.000 2.017 88 C HN 0.724 nan 8.230 nan 0.000 0.481 89 A N 0.250 123.056 122.820 -0.023 0.000 1.845 89 A HA -0.203 4.116 4.320 -0.001 0.000 0.215 89 A C 2.351 179.949 177.584 0.022 0.000 1.195 89 A CA 2.332 54.370 52.037 0.002 0.000 0.616 89 A CB -1.304 17.693 19.000 -0.005 0.000 0.832 89 A HN 0.534 nan 8.150 nan 0.000 0.443 90 S N -1.358 114.361 115.700 0.031 0.000 2.374 90 S HA -0.228 4.241 4.470 -0.001 0.000 0.227 90 S C 1.812 176.463 174.600 0.084 0.000 1.037 90 S CA 1.957 60.183 58.200 0.043 0.000 1.024 90 S CB -0.612 62.612 63.200 0.039 0.000 0.861 90 S HN 0.601 nan 8.310 nan 0.000 0.456 91 F N 1.993 121.922 119.950 -0.035 0.000 2.171 91 F HA 0.102 4.629 4.527 -0.001 0.000 0.300 91 F C 1.900 177.686 175.800 -0.023 0.000 1.090 91 F CA 1.393 59.377 58.000 -0.027 0.000 1.293 91 F CB -0.159 38.821 39.000 -0.033 0.000 1.013 91 F HN 0.114 nan 8.300 nan 0.000 0.486 92 K N 0.808 121.102 120.400 -0.176 0.000 2.410 92 K HA 0.089 4.408 4.320 -0.001 0.000 0.200 92 K C 0.108 176.622 176.600 -0.143 0.000 1.023 92 K CA 0.082 56.214 56.287 -0.259 0.000 1.149 92 K CB -0.084 32.330 32.500 -0.144 0.000 0.859 92 K HN 0.321 nan 8.250 nan 0.000 0.514 93 K N 0.778 121.120 120.400 -0.095 0.000 3.117 93 K HA -0.209 4.110 4.320 -0.001 0.000 0.269 93 K C -0.426 176.153 176.600 -0.034 0.000 1.098 93 K CA 0.923 57.176 56.287 -0.057 0.000 0.785 93 K CB -0.978 31.482 32.500 -0.067 0.000 1.242 93 K HN 0.174 nan 8.250 nan 0.000 0.491 94 K N -0.324 120.063 120.400 -0.023 0.000 2.316 94 K HA 0.524 4.843 4.320 -0.001 0.000 0.234 94 K C -0.004 176.596 176.600 0.000 0.000 1.054 94 K CA -0.766 55.515 56.287 -0.009 0.000 0.879 94 K CB 1.904 34.399 32.500 -0.008 0.000 1.252 94 K HN 0.023 nan 8.250 nan 0.000 0.471 95 T N 0.207 114.766 114.554 0.008 0.000 2.908 95 T HA 0.645 4.994 4.350 -0.001 0.000 0.290 95 T C -1.462 173.253 174.700 0.024 0.000 1.034 95 T CA -0.753 61.356 62.100 0.016 0.000 1.010 95 T CB 0.730 69.610 68.868 0.020 0.000 1.068 95 T HN 0.494 nan 8.240 nan 0.000 0.481 96 I N 3.448 124.037 120.570 0.030 0.000 2.571 96 I HA 0.530 4.700 4.170 -0.001 0.000 0.289 96 I C -1.708 174.443 176.117 0.057 0.000 1.115 96 I CA -0.497 60.827 61.300 0.040 0.000 1.045 96 I CB 1.666 39.684 38.000 0.030 0.000 1.238 96 I HN 0.945 nan 8.210 nan 0.000 0.424 97 D N 3.215 123.658 120.400 0.073 0.000 2.752 97 D HA 0.315 4.954 4.640 -0.001 0.000 0.313 97 D C -0.965 175.358 176.300 0.038 0.000 1.225 97 D CA -0.689 53.373 54.000 0.104 0.000 0.976 97 D CB 0.738 41.662 40.800 0.207 0.000 1.443 97 D HN 0.338 nan 8.370 nan 0.000 0.515 98 N N -1.206 117.455 118.700 -0.064 0.000 2.327 98 N HA 0.254 4.993 4.740 -0.001 0.000 0.231 98 N C -0.868 174.233 175.510 -0.682 0.000 1.130 98 N CA 0.012 52.849 53.050 -0.356 0.000 0.845 98 N CB 0.127 38.351 38.487 -0.438 0.000 1.073 98 N HN 0.293 nan 8.380 nan 0.000 0.496 99 Y N -0.396 119.916 120.300 0.020 0.000 2.639 99 Y HA 0.293 4.842 4.550 -0.002 0.000 0.105 99 Y C 1.578 177.487 175.900 0.016 0.000 0.906 99 Y CA -0.682 57.428 58.100 0.017 0.000 1.834 99 Y CB 0.183 38.652 38.460 0.014 0.000 1.159 99 Y HN -0.152 nan 8.280 nan 0.000 0.238 100 E N 0.692 121.021 120.200 0.216 0.000 2.274 100 E HA -0.021 4.328 4.350 -0.001 0.000 0.194 100 E C -0.232 176.415 176.600 0.079 0.000 0.996 100 E CA 0.831 57.298 56.400 0.112 0.000 0.840 100 E CB -0.140 29.611 29.700 0.086 0.000 0.772 100 E HN 0.447 nan 8.360 nan 0.000 0.491 101 N N 0.892 119.643 118.700 0.085 0.000 2.644 101 N HA 0.102 4.842 4.740 -0.001 0.000 0.313 101 N C -2.152 173.387 175.510 0.047 0.000 1.863 101 N CA -0.775 52.311 53.050 0.059 0.000 0.918 101 N CB 1.320 39.842 38.487 0.058 0.000 1.320 101 N HN 0.037 nan 8.380 nan 0.000 0.490 102 P HA 0.108 nan 4.420 nan 0.000 0.241 102 P C 0.220 177.538 177.300 0.031 0.000 1.191 102 P CA 0.531 63.644 63.100 0.022 0.000 0.771 102 P CB 0.601 32.302 31.700 0.001 0.000 0.929 103 I N 0.660 121.249 120.570 0.032 0.000 2.389 103 I HA 0.320 4.489 4.170 -0.001 0.000 0.288 103 I C -0.407 175.730 176.117 0.033 0.000 0.999 103 I CA -1.129 60.192 61.300 0.034 0.000 1.129 103 I CB 2.025 40.044 38.000 0.031 0.000 1.288 103 I HN -0.226 nan 8.210 nan 0.000 0.444 104 L N 5.804 127.048 121.223 0.036 0.000 2.385 104 L HA 0.577 4.916 4.340 -0.001 0.000 0.273 104 L C -0.699 176.188 176.870 0.029 0.000 0.990 104 L CA 0.166 55.023 54.840 0.028 0.000 0.821 104 L CB 2.070 44.141 42.059 0.021 0.000 1.279 104 L HN 0.465 nan 8.230 nan 0.000 0.412 105 S N 3.000 118.714 115.700 0.023 0.000 2.433 105 S HA 0.813 5.282 4.470 -0.001 0.000 0.310 105 S C -0.468 174.142 174.600 0.017 0.000 1.097 105 S CA -0.451 57.763 58.200 0.022 0.000 1.103 105 S CB 1.393 64.606 63.200 0.021 0.000 0.992 105 S HN 0.782 nan 8.310 nan 0.000 0.469 106 S N 2.675 118.389 115.700 0.024 0.000 2.929 106 S HA 0.653 5.122 4.470 -0.001 0.000 0.311 106 S C -1.757 172.881 174.600 0.063 0.000 1.213 106 S CA -0.808 57.415 58.200 0.040 0.000 0.908 106 S CB 0.876 64.103 63.200 0.045 0.000 1.287 106 S HN 0.698 nan 8.310 nan 0.000 0.594 107 N N 0.073 118.856 118.700 0.139 0.000 2.284 107 N HA 0.576 5.315 4.740 -0.001 0.000 0.289 107 N C -1.239 174.358 175.510 0.145 0.000 1.179 107 N CA -0.675 52.466 53.050 0.152 0.000 0.774 107 N CB 1.251 39.857 38.487 0.198 0.000 1.548 107 N HN 0.453 nan 8.380 nan 0.000 0.473 108 L N 0.841 122.092 121.223 0.048 0.000 2.475 108 L HA 0.309 4.649 4.340 -0.001 0.000 0.253 108 L C 1.684 178.446 176.870 -0.180 0.000 1.198 108 L CA -0.331 54.478 54.840 -0.051 0.000 0.814 108 L CB 0.320 42.388 42.059 0.014 0.000 1.134 108 L HN 0.765 nan 8.230 nan 0.000 0.478 109 A N 1.109 123.731 122.820 -0.329 0.000 1.892 109 A HA -0.252 4.068 4.320 -0.001 0.000 0.218 109 A C 1.912 179.413 177.584 -0.139 0.000 1.188 109 A CA 2.488 54.275 52.037 -0.418 0.000 0.631 109 A CB -0.769 18.045 19.000 -0.311 0.000 0.822 109 A HN 0.908 nan 8.150 nan 0.000 0.447 110 N N -1.626 117.031 118.700 -0.072 0.000 2.080 110 N HA 0.155 4.894 4.740 -0.001 0.000 0.189 110 N C 1.290 176.809 175.510 0.015 0.000 1.036 110 N CA 2.217 55.255 53.050 -0.019 0.000 0.846 110 N CB -0.091 38.383 38.487 -0.022 0.000 1.015 110 N HN 0.628 nan 8.380 nan 0.000 0.423 111 G N -1.139 107.670 108.800 0.015 0.000 4.106 111 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.220 111 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.220 111 G C -0.861 174.034 174.900 -0.009 0.000 0.853 111 G CA -0.384 44.731 45.100 0.024 0.000 0.920 111 G HN 0.280 nan 8.290 nan 0.000 0.715 112 E N 1.958 122.152 120.200 -0.010 0.000 2.384 112 E HA 0.277 4.627 4.350 -0.001 0.000 0.266 112 E C -0.179 176.418 176.600 -0.006 0.000 1.012 112 E CA -0.235 56.152 56.400 -0.021 0.000 0.901 112 E CB 1.068 30.758 29.700 -0.017 0.000 0.967 112 E HN 0.435 nan 8.360 nan 0.000 0.435 113 R N 1.431 121.918 120.500 -0.023 0.000 2.491 113 R HA 0.366 4.706 4.340 -0.001 0.000 0.283 113 R C -0.322 175.984 176.300 0.011 0.000 1.072 113 R CA -0.462 55.632 56.100 -0.010 0.000 1.048 113 R CB 0.759 31.039 30.300 -0.033 0.000 0.983 113 R HN 0.352 nan 8.270 nan 0.000 0.450 114 V N 2.100 122.031 119.914 0.029 0.000 2.656 114 V HA 0.263 4.383 4.120 -0.001 0.000 0.307 114 V C -0.661 175.462 176.094 0.048 0.000 1.051 114 V CA -0.969 61.359 62.300 0.048 0.000 0.893 114 V CB 1.766 33.631 31.823 0.070 0.000 0.999 114 V HN 0.627 nan 8.190 nan 0.000 0.426 115 Q N 3.348 123.186 119.800 0.063 0.000 2.325 115 Q HA 0.718 5.057 4.340 -0.001 0.000 0.270 115 Q C -1.423 174.633 176.000 0.094 0.000 1.020 115 Q CA -0.141 55.700 55.803 0.064 0.000 0.785 115 Q CB 1.679 30.450 28.738 0.055 0.000 1.259 115 Q HN 0.761 nan 8.270 nan 0.000 0.452 116 I N 3.895 124.518 120.570 0.087 0.000 2.406 116 I HA 0.526 4.695 4.170 -0.001 0.000 0.290 116 I C -0.881 175.289 176.117 0.089 0.000 0.999 116 I CA -1.166 60.204 61.300 0.116 0.000 1.124 116 I CB 1.899 39.969 38.000 0.117 0.000 1.289 116 I HN 0.285 nan 8.210 nan 0.000 0.441 117 V N 7.009 126.981 119.914 0.097 0.000 2.540 117 V HA 0.549 4.668 4.120 -0.001 0.000 0.302 117 V C -0.022 176.116 176.094 0.073 0.000 1.035 117 V CA -0.516 61.825 62.300 0.068 0.000 0.873 117 V CB 1.924 33.777 31.823 0.050 0.000 0.992 117 V HN 0.515 nan 8.190 nan 0.000 0.428 118 L N 1.680 122.933 121.223 0.050 0.000 2.256 118 L HA 0.620 4.959 4.340 -0.001 0.000 0.261 118 L C 0.536 177.410 176.870 0.008 0.000 1.022 118 L CA -0.766 54.098 54.840 0.040 0.000 0.828 118 L CB 1.848 43.927 42.059 0.034 0.000 1.374 118 L HN 0.596 nan 8.230 nan 0.000 0.436 119 S N 1.041 116.737 115.700 -0.007 0.000 2.558 119 S HA 0.131 4.600 4.470 -0.001 0.000 0.288 119 S C -1.719 172.832 174.600 -0.082 0.000 1.318 119 S CA -0.803 57.375 58.200 -0.037 0.000 1.056 119 S CB 0.539 63.715 63.200 -0.040 0.000 0.853 119 S HN 0.456 nan 8.310 nan 0.000 0.505 120 P HA 0.144 nan 4.420 nan 0.000 0.257 120 P C 0.930 178.214 177.300 -0.026 0.000 1.281 120 P CA 0.023 63.092 63.100 -0.052 0.000 0.826 120 P CB 0.084 31.750 31.700 -0.056 0.000 1.237 121 V N -0.041 119.862 119.914 -0.018 0.000 2.488 121 V HA -0.067 4.053 4.120 -0.001 0.000 0.246 121 V C 1.684 177.774 176.094 -0.006 0.000 1.046 121 V CA 1.938 64.234 62.300 -0.007 0.000 1.053 121 V CB -1.350 30.474 31.823 0.002 0.000 0.679 121 V HN 0.299 nan 8.190 nan 0.000 0.458 122 T N -2.486 112.066 114.554 -0.003 0.000 2.766 122 T HA 0.223 4.572 4.350 -0.001 0.000 0.295 122 T C 1.174 175.868 174.700 -0.010 0.000 1.024 122 T CA 0.314 62.412 62.100 -0.003 0.000 1.018 122 T CB 1.614 70.488 68.868 0.010 0.000 1.002 122 T HN -0.074 nan 8.240 nan 0.000 0.532 123 V N 1.320 121.226 119.914 -0.013 0.000 2.407 123 V HA -0.023 4.096 4.120 -0.001 0.000 0.248 123 V C 0.787 176.874 176.094 -0.011 0.000 1.055 123 V CA 2.488 64.779 62.300 -0.015 0.000 1.049 123 V CB -1.268 30.542 31.823 -0.021 0.000 0.662 123 V HN 1.154 nan 8.190 nan 0.000 0.455 124 N N -3.013 115.683 118.700 -0.006 0.000 3.344 124 N HA 0.183 4.922 4.740 -0.001 0.000 0.296 124 N C 0.412 175.923 175.510 0.002 0.000 1.571 124 N CA -0.049 52.999 53.050 -0.003 0.000 0.844 124 N CB -0.014 38.473 38.487 0.000 0.000 1.718 124 N HN -0.173 nan 8.380 nan 0.000 0.589 125 D N -0.596 119.806 120.400 0.004 0.000 2.182 125 D HA -0.131 4.508 4.640 -0.001 0.000 0.201 125 D C 0.010 176.325 176.300 0.025 0.000 0.986 125 D CA 1.345 55.350 54.000 0.008 0.000 0.847 125 D CB 0.227 41.033 40.800 0.010 0.000 0.942 125 D HN 0.659 nan 8.370 nan 0.000 0.467 126 E N -0.885 119.335 120.200 0.033 0.000 2.501 126 E HA 0.098 4.448 4.350 -0.001 0.000 0.200 126 E C -0.395 176.248 176.600 0.072 0.000 1.016 126 E CA -0.039 56.393 56.400 0.053 0.000 0.921 126 E CB 0.991 30.720 29.700 0.048 0.000 1.034 126 E HN -0.056 nan 8.360 nan 0.000 0.468 127 T N 1.574 116.163 114.554 0.059 0.000 2.772 127 T HA 0.443 4.792 4.350 -0.001 0.000 0.288 127 T C -0.535 174.222 174.700 0.094 0.000 0.994 127 T CA -0.449 61.688 62.100 0.061 0.000 0.951 127 T CB 1.248 70.127 68.868 0.018 0.000 0.933 127 T HN 0.089 nan 8.240 nan 0.000 0.447 128 I N 2.485 123.153 120.570 0.164 0.000 2.474 128 I HA 0.632 4.801 4.170 -0.001 0.000 0.294 128 I C -0.333 175.922 176.117 0.230 0.000 1.005 128 I CA -0.491 60.936 61.300 0.211 0.000 1.113 128 I CB 1.510 39.681 38.000 0.284 0.000 1.289 128 I HN 0.566 nan 8.210 nan 0.000 0.436 129 S N 7.804 123.613 115.700 0.181 0.000 2.437 129 S HA 0.685 5.154 4.470 -0.001 0.000 0.305 129 S C -0.820 173.916 174.600 0.226 0.000 1.109 129 S CA -0.549 57.748 58.200 0.162 0.000 1.099 129 S CB 0.621 63.864 63.200 0.073 0.000 1.004 129 S HN 0.503 nan 8.310 nan 0.000 0.475 130 I N 3.625 124.364 120.570 0.283 0.000 2.499 130 I HA 0.383 4.552 4.170 -0.001 0.000 0.288 130 I C -0.589 175.625 176.117 0.161 0.000 1.048 130 I CA -0.451 61.010 61.300 0.269 0.000 1.062 130 I CB 2.443 40.683 38.000 0.399 0.000 1.238 130 I HN 0.489 nan 8.210 nan 0.000 0.426 131 S N 6.805 122.568 115.700 0.105 0.000 2.605 131 S HA 0.639 5.108 4.470 -0.001 0.000 0.308 131 S C -0.496 174.121 174.600 0.029 0.000 1.113 131 S CA -0.471 57.772 58.200 0.071 0.000 1.049 131 S CB 1.309 64.559 63.200 0.083 0.000 1.001 131 S HN 0.354 nan 8.310 nan 0.000 0.480 132 I N 2.896 123.455 120.570 -0.018 0.000 2.362 132 I HA 0.463 4.632 4.170 -0.001 0.000 0.289 132 I C -0.016 176.096 176.117 -0.008 0.000 0.994 132 I CA -0.786 60.489 61.300 -0.042 0.000 1.158 132 I CB 1.323 39.236 38.000 -0.146 0.000 1.315 132 I HN 0.319 nan 8.210 nan 0.000 0.451 133 R N 7.262 127.760 120.500 -0.002 0.000 2.221 133 R HA 0.446 4.785 4.340 -0.001 0.000 0.327 133 R C -0.991 175.298 176.300 -0.018 0.000 1.033 133 R CA -0.371 55.727 56.100 -0.004 0.000 0.887 133 R CB 0.358 30.655 30.300 -0.006 0.000 1.057 133 R HN 0.429 nan 8.270 nan 0.000 0.455 134 I N 7.656 128.216 120.570 -0.017 0.000 2.315 134 I HA 0.321 4.490 4.170 -0.001 0.000 0.291 134 I C -1.899 174.205 176.117 -0.021 0.000 1.006 134 I CA -2.800 58.488 61.300 -0.020 0.000 1.265 134 I CB 1.081 39.072 38.000 -0.016 0.000 1.387 134 I HN 0.543 nan 8.210 nan 0.000 0.475 135 P HA 0.047 nan 4.420 nan 0.000 0.271 135 P C -0.023 177.271 177.300 -0.010 0.000 1.218 135 P CA -0.195 62.895 63.100 -0.016 0.000 0.780 135 P CB 0.883 32.570 31.700 -0.021 0.000 0.901 136 S N 1.636 117.335 115.700 -0.002 0.000 2.564 136 S HA 0.136 4.605 4.470 -0.001 0.000 0.278 136 S C 0.891 175.482 174.600 -0.015 0.000 1.333 136 S CA -0.345 57.848 58.200 -0.012 0.000 1.048 136 S CB -0.137 63.059 63.200 -0.006 0.000 0.900 136 S HN 0.541 nan 8.310 nan 0.000 0.505 137 K N 2.141 122.518 120.400 -0.037 0.000 2.589 137 K HA 0.177 4.496 4.320 -0.001 0.000 0.198 137 K C -0.670 175.880 176.600 -0.084 0.000 1.114 137 K CA -0.416 55.845 56.287 -0.043 0.000 1.070 137 K CB -0.149 32.333 32.500 -0.031 0.000 0.860 137 K HN 0.501 nan 8.250 nan 0.000 0.536 138 T N 1.067 115.554 114.554 -0.111 0.000 2.859 138 T HA 0.367 4.717 4.350 -0.001 0.000 0.281 138 T C -0.746 173.844 174.700 -0.183 0.000 1.005 138 T CA -0.345 61.641 62.100 -0.190 0.000 1.025 138 T CB 2.116 70.827 68.868 -0.262 0.000 0.977 138 T HN 0.045 nan 8.240 nan 0.000 0.458 139 T N 1.933 116.350 114.554 -0.227 0.000 2.921 139 T HA 0.502 4.852 4.350 -0.001 0.000 0.297 139 T C -1.329 173.243 174.700 -0.214 0.000 1.013 139 T CA -0.537 61.474 62.100 -0.150 0.000 0.990 139 T CB 0.405 69.220 68.868 -0.088 0.000 1.023 139 T HN 0.467 nan 8.240 nan 0.000 0.447 140 Y N 5.531 125.798 120.300 -0.055 0.000 2.319 140 Y HA 0.368 4.917 4.550 -0.001 0.000 0.328 140 Y C -1.499 174.442 175.900 0.068 0.000 1.133 140 Y CA -1.694 56.341 58.100 -0.108 0.000 1.265 140 Y CB 0.876 39.196 38.460 -0.234 0.000 1.218 140 Y HN 0.465 nan 8.280 nan 0.000 0.508 141 P HA -0.037 nan 4.420 nan 0.000 0.274 141 P C 0.253 177.810 177.300 0.428 0.000 1.237 141 P CA 0.017 63.275 63.100 0.264 0.000 0.793 141 P CB 0.877 32.699 31.700 0.203 0.000 0.977 142 H N 1.308 120.563 119.070 0.307 0.000 2.462 142 H HA -0.073 4.483 4.556 -0.001 0.000 0.292 142 H C 1.516 177.128 175.328 0.472 0.000 1.049 142 H CA 1.861 58.181 56.048 0.453 0.000 1.334 142 H CB 0.073 30.070 29.762 0.391 0.000 1.404 142 H HN 0.422 nan 8.280 nan 0.000 0.544 143 S N 0.199 116.089 115.700 0.316 0.000 2.419 143 S HA -0.183 4.286 4.470 -0.001 0.000 0.233 143 S C 2.074 176.771 174.600 0.163 0.000 1.016 143 S CA 0.938 59.264 58.200 0.211 0.000 0.974 143 S CB -1.110 62.213 63.200 0.204 0.000 0.786 143 S HN 0.450 nan 8.310 nan 0.000 0.492 144 F N 1.928 121.904 119.950 0.044 0.000 2.126 144 F HA -0.009 4.517 4.527 -0.001 0.000 0.299 144 F C 1.709 177.393 175.800 -0.193 0.000 1.096 144 F CA 1.202 59.148 58.000 -0.090 0.000 1.255 144 F CB -0.535 38.378 39.000 -0.144 0.000 0.997 144 F HN 0.175 nan 8.300 nan 0.000 0.479 145 F N 0.984 120.882 119.950 -0.086 0.000 2.146 145 F HA -0.135 4.392 4.527 -0.001 0.000 0.298 145 F C 2.414 178.137 175.800 -0.129 0.000 1.096 145 F CA 1.731 59.603 58.000 -0.214 0.000 1.275 145 F CB -0.740 38.103 39.000 -0.262 0.000 1.008 145 F HN 0.003 nan 8.300 nan 0.000 0.480 146 E N 0.229 120.494 120.200 0.110 0.000 2.058 146 E HA -0.275 4.074 4.350 -0.001 0.000 0.194 146 E C 2.022 178.656 176.600 0.057 0.000 0.997 146 E CA 1.669 58.177 56.400 0.181 0.000 0.801 146 E CB -0.394 29.395 29.700 0.147 0.000 0.746 146 E HN 0.626 nan 8.360 nan 0.000 0.450 147 E N 0.584 120.757 120.200 -0.046 0.000 2.285 147 E HA -0.122 4.227 4.350 -0.001 0.000 0.194 147 E C 1.674 178.168 176.600 -0.176 0.000 0.997 147 E CA 0.480 56.829 56.400 -0.085 0.000 0.845 147 E CB 0.129 29.791 29.700 -0.065 0.000 0.782 147 E HN 0.064 nan 8.360 nan 0.000 0.491 148 Q N 0.424 120.030 119.800 -0.323 0.000 2.403 148 Q HA 0.102 4.441 4.340 -0.001 0.000 0.203 148 Q C 0.778 176.667 176.000 -0.185 0.000 0.932 148 Q CA 0.783 56.363 55.803 -0.372 0.000 0.945 148 Q CB 1.002 29.287 28.738 -0.755 0.000 1.045 148 Q HN 0.546 nan 8.270 nan 0.000 0.511 149 G N 1.202 109.953 108.800 -0.080 0.000 2.182 149 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.248 149 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.248 149 G C 0.324 175.221 174.900 -0.004 0.000 1.042 149 G CA 0.311 45.397 45.100 -0.023 0.000 0.775 149 G HN 0.459 nan 8.290 nan 0.000 0.501 150 F N 0.035 119.906 119.950 -0.131 0.000 2.216 150 F HA 0.057 4.583 4.527 -0.002 0.000 0.300 150 F C 2.027 177.618 175.800 -0.348 0.000 1.085 150 F CA 1.952 59.795 58.000 -0.261 0.000 1.326 150 F CB 0.062 38.869 39.000 -0.322 0.000 1.027 150 F HN 0.318 nan 8.300 nan 0.000 0.497 151 Y N -0.912 119.417 120.300 0.049 0.000 2.458 151 Y HA 0.146 4.695 4.550 -0.001 0.000 0.256 151 Y C 1.523 177.382 175.900 -0.069 0.000 1.159 151 Y CA -0.280 57.801 58.100 -0.032 0.000 1.261 151 Y CB -0.547 37.953 38.460 0.068 0.000 1.119 151 Y HN -0.029 nan 8.280 nan 0.000 0.524 152 N N 0.276 118.996 118.700 0.034 0.000 2.459 152 N HA -0.050 4.689 4.740 -0.001 0.000 0.181 152 N C 1.379 176.878 175.510 -0.019 0.000 1.046 152 N CA 0.940 53.995 53.050 0.008 0.000 0.904 152 N CB -0.107 38.372 38.487 -0.013 0.000 0.964 152 N HN 0.404 nan 8.380 nan 0.000 0.444 153 L N -0.069 121.125 121.223 -0.048 0.000 2.552 153 L HA 0.119 4.459 4.340 -0.001 0.000 0.227 153 L C 0.232 177.095 176.870 -0.012 0.000 1.146 153 L CA 0.237 55.054 54.840 -0.038 0.000 0.858 153 L CB -0.190 41.833 42.059 -0.060 0.000 0.969 153 L HN 0.015 nan 8.230 nan 0.000 0.451 154 L N 0.692 121.915 121.223 0.000 0.000 2.289 154 L HA 0.141 4.481 4.340 -0.001 0.000 0.285 154 L C 0.878 177.750 176.870 0.003 0.000 1.049 154 L CA -0.683 54.165 54.840 0.014 0.000 0.804 154 L CB 1.288 43.360 42.059 0.023 0.000 1.195 154 L HN 0.055 nan 8.230 nan 0.000 0.428 155 D N 0.925 121.328 120.400 0.006 0.000 2.219 155 D HA -0.176 4.463 4.640 -0.001 0.000 0.205 155 D C 0.797 177.088 176.300 -0.015 0.000 0.970 155 D CA 1.032 55.031 54.000 -0.001 0.000 0.851 155 D CB -0.354 40.450 40.800 0.007 0.000 0.943 155 D HN 0.695 nan 8.370 nan 0.000 0.488 156 N N -0.179 118.505 118.700 -0.027 0.000 2.546 156 N HA 0.103 4.843 4.740 -0.001 0.000 0.286 156 N C 1.079 176.522 175.510 -0.112 0.000 1.259 156 N CA -0.569 52.445 53.050 -0.059 0.000 0.939 156 N CB 0.800 39.256 38.487 -0.053 0.000 1.243 156 N HN -0.063 nan 8.380 nan 0.000 0.511 157 K N 1.455 121.807 120.400 -0.081 0.000 2.000 157 K HA -0.272 4.047 4.320 -0.001 0.000 0.218 157 K C 1.255 177.745 176.600 -0.183 0.000 1.053 157 K CA 1.930 58.163 56.287 -0.090 0.000 0.946 157 K CB 0.019 32.504 32.500 -0.024 0.000 0.723 157 K HN 0.334 nan 8.250 nan 0.000 0.446 158 E N 0.002 120.118 120.200 -0.140 0.000 2.208 158 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 158 E C 2.093 178.585 176.600 -0.181 0.000 0.988 158 E CA 0.967 57.274 56.400 -0.154 0.000 0.828 158 E CB 0.103 29.747 29.700 -0.094 0.000 0.763 158 E HN 0.393 nan 8.360 nan 0.000 0.478 159 Q N 0.167 119.866 119.800 -0.169 0.000 2.123 159 Q HA -0.122 4.217 4.340 -0.001 0.000 0.199 159 Q C 2.054 177.898 176.000 -0.260 0.000 0.966 159 Q CA 1.269 56.973 55.803 -0.164 0.000 0.845 159 Q CB -0.062 28.608 28.738 -0.113 0.000 0.907 159 Q HN 0.268 nan 8.270 nan 0.000 0.439 160 A N 0.686 123.256 122.820 -0.417 0.000 1.930 160 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 160 A C 1.946 179.121 177.584 -0.681 0.000 1.175 160 A CA 1.060 52.592 52.037 -0.842 0.000 0.627 160 A CB -0.502 17.859 19.000 -1.065 0.000 0.815 160 A HN 0.461 nan 8.150 nan 0.000 0.443 161 I N -0.548 119.669 120.570 -0.588 0.000 2.252 161 I HA -0.195 3.974 4.170 -0.001 0.000 0.245 161 I C 2.667 178.584 176.117 -0.333 0.000 1.102 161 I CA 1.347 62.315 61.300 -0.553 0.000 1.385 161 I CB -0.258 37.425 38.000 -0.529 0.000 1.064 161 I HN 0.200 nan 8.210 nan 0.000 0.414 162 S N 0.641 116.185 115.700 -0.259 0.000 2.368 162 S HA -0.153 4.317 4.470 -0.001 0.000 0.225 162 S C 2.246 176.760 174.600 -0.144 0.000 1.030 162 S CA 1.356 59.443 58.200 -0.188 0.000 0.999 162 S CB -0.327 62.792 63.200 -0.135 0.000 0.844 162 S HN 0.534 nan 8.310 nan 0.000 0.459 163 A N 1.026 123.784 122.820 -0.102 0.000 1.873 163 A HA -0.051 4.268 4.320 -0.001 0.000 0.215 163 A C 2.110 179.753 177.584 0.099 0.000 1.186 163 A CA 1.318 53.373 52.037 0.029 0.000 0.616 163 A CB -0.638 18.440 19.000 0.130 0.000 0.823 163 A HN 0.445 nan 8.150 nan 0.000 0.442 164 I N -0.334 120.323 120.570 0.145 0.000 2.252 164 I HA -0.201 3.968 4.170 -0.001 0.000 0.245 164 I C 2.228 178.277 176.117 -0.114 0.000 1.102 164 I CA 1.709 63.108 61.300 0.166 0.000 1.385 164 I CB -0.148 38.084 38.000 0.386 0.000 1.064 164 I HN 0.245 nan 8.210 nan 0.000 0.414 165 K N 0.139 120.313 120.400 -0.377 0.000 2.025 165 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 165 K C 1.750 178.195 176.600 -0.259 0.000 1.049 165 K CA 1.708 57.602 56.287 -0.656 0.000 0.933 165 K CB -0.300 31.683 32.500 -0.862 0.000 0.714 165 K HN 0.309 nan 8.250 nan 0.000 0.438 166 D N 0.073 120.381 120.400 -0.154 0.000 2.144 166 D HA -0.088 4.552 4.640 -0.001 0.000 0.200 166 D C 1.941 178.233 176.300 -0.012 0.000 0.978 166 D CA 1.169 55.131 54.000 -0.063 0.000 0.833 166 D CB -0.436 40.335 40.800 -0.048 0.000 0.961 166 D HN 0.343 nan 8.370 nan 0.000 0.470 167 G N 0.794 109.598 108.800 0.007 0.000 2.404 167 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.215 167 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.215 167 G C 1.595 176.526 174.900 0.052 0.000 1.174 167 G CA 0.258 45.384 45.100 0.043 0.000 0.780 167 G HN 0.144 nan 8.290 nan 0.000 0.537 168 I N 2.066 122.670 120.570 0.058 0.000 2.286 168 I HA -0.056 4.113 4.170 -0.001 0.000 0.248 168 I C 3.148 179.316 176.117 0.086 0.000 1.115 168 I CA 0.819 62.169 61.300 0.083 0.000 1.392 168 I CB -0.645 37.432 38.000 0.128 0.000 1.065 168 I HN 0.222 nan 8.210 nan 0.000 0.418 169 A N -0.027 122.841 122.820 0.081 0.000 1.877 169 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 169 A C 2.306 179.925 177.584 0.058 0.000 1.186 169 A CA 1.409 53.494 52.037 0.079 0.000 0.620 169 A CB -0.709 18.328 19.000 0.063 0.000 0.822 169 A HN 0.332 nan 8.150 nan 0.000 0.443 170 I N -1.065 119.532 120.570 0.044 0.000 3.428 170 I HA 0.084 4.253 4.170 -0.001 0.000 0.286 170 I C 1.362 177.503 176.117 0.040 0.000 1.287 170 I CA 1.464 62.786 61.300 0.037 0.000 1.396 170 I CB -0.666 37.350 38.000 0.027 0.000 1.062 170 I HN 0.554 nan 8.210 nan 0.000 0.471 171 G N 2.049 110.877 108.800 0.047 0.000 2.215 171 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.198 171 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.198 171 G C 0.160 175.090 174.900 0.050 0.000 1.047 171 G CA -0.368 44.760 45.100 0.048 0.000 0.747 171 G HN 0.343 nan 8.290 nan 0.000 0.495 172 K N 0.395 120.829 120.400 0.056 0.000 2.218 172 K HA 0.279 4.598 4.320 -0.001 0.000 0.276 172 K C 0.217 176.864 176.600 0.079 0.000 1.022 172 K CA -0.692 55.633 56.287 0.063 0.000 0.946 172 K CB 0.428 32.968 32.500 0.066 0.000 1.000 172 K HN 0.186 nan 8.250 nan 0.000 0.468 173 N N 2.024 120.778 118.700 0.089 0.000 2.420 173 N HA 0.089 4.828 4.740 -0.001 0.000 0.262 173 N C -0.935 174.662 175.510 0.145 0.000 1.144 173 N CA 0.023 53.145 53.050 0.120 0.000 0.952 173 N CB 0.888 39.446 38.487 0.117 0.000 1.081 173 N HN 0.134 nan 8.380 nan 0.000 0.480 174 V N 3.791 123.792 119.914 0.145 0.000 2.604 174 V HA 0.519 4.639 4.120 -0.001 0.000 0.305 174 V C 0.277 176.445 176.094 0.122 0.000 1.043 174 V CA -0.760 61.613 62.300 0.122 0.000 0.888 174 V CB 1.945 33.825 31.823 0.096 0.000 0.995 174 V HN 0.428 nan 8.190 nan 0.000 0.429 175 I N 4.027 124.650 120.570 0.089 0.000 2.433 175 I HA 0.510 4.680 4.170 -0.001 0.000 0.292 175 I C -0.753 175.386 176.117 0.037 0.000 1.001 175 I CA -0.909 60.417 61.300 0.044 0.000 1.119 175 I CB 2.224 40.220 38.000 -0.007 0.000 1.289 175 I HN 0.273 nan 8.210 nan 0.000 0.438 176 V N 5.608 125.552 119.914 0.050 0.000 2.370 176 V HA 0.388 4.507 4.120 -0.001 0.000 0.283 176 V C 0.028 176.148 176.094 0.045 0.000 1.023 176 V CA -0.470 61.884 62.300 0.089 0.000 0.857 176 V CB 1.204 33.133 31.823 0.176 0.000 0.985 176 V HN 0.981 nan 8.190 nan 0.000 0.443 177 C N 2.528 121.854 119.300 0.044 0.000 2.913 177 C HA 1.119 5.578 4.460 -0.001 0.000 0.322 177 C C 0.351 175.360 174.990 0.032 0.000 1.292 177 C CA -0.144 58.911 59.018 0.062 0.000 1.649 177 C CB 1.112 28.892 27.740 0.066 0.000 2.139 177 C HN 1.435 nan 8.230 nan 0.000 0.475 178 G N -0.444 108.414 108.800 0.097 0.000 2.341 178 G HA2 0.569 4.529 3.960 -0.001 0.000 0.293 178 G HA3 0.569 4.529 3.960 -0.001 0.000 0.293 178 G C -0.592 174.379 174.900 0.118 0.000 1.298 178 G CA 0.010 45.104 45.100 -0.010 0.000 0.868 178 G HN 1.675 nan 8.290 nan 0.000 0.540 179 G N -1.231 107.578 108.800 0.015 0.000 2.531 179 G HA2 0.611 4.570 3.960 -0.001 0.000 0.313 179 G HA3 0.611 4.570 3.960 -0.001 0.000 0.313 179 G C 0.283 175.157 174.900 -0.044 0.000 1.238 179 G CA 0.333 45.345 45.100 -0.147 0.000 0.994 179 G HN 1.083 nan 8.290 nan 0.000 0.493 180 T N 0.125 114.582 114.554 -0.162 0.000 2.866 180 T HA 0.350 4.699 4.350 -0.001 0.000 0.293 180 T C 1.492 176.236 174.700 0.074 0.000 1.005 180 T CA 1.510 63.648 62.100 0.062 0.000 1.162 180 T CB 0.437 69.312 68.868 0.012 0.000 0.968 180 T HN 1.881 nan 8.240 nan 0.000 0.530 181 G N 2.514 111.390 108.800 0.126 0.000 2.143 181 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.249 181 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.249 181 G C 1.034 176.031 174.900 0.162 0.000 0.981 181 G CA 0.557 45.742 45.100 0.142 0.000 0.665 181 G HN 1.056 nan 8.290 nan 0.000 0.528 182 S N -0.571 115.211 115.700 0.138 0.000 2.527 182 S HA 0.409 4.878 4.470 -0.001 0.000 0.222 182 S C 2.061 176.741 174.600 0.134 0.000 0.985 182 S CA 1.252 59.519 58.200 0.112 0.000 0.921 182 S CB 0.207 63.433 63.200 0.044 0.000 0.772 182 S HN 2.337 nan 8.310 nan 0.000 0.529 183 G N 1.758 110.648 108.800 0.149 0.000 2.204 183 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.244 183 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.244 183 G C 0.575 175.585 174.900 0.184 0.000 1.062 183 G CA 0.389 45.600 45.100 0.185 0.000 0.798 183 G HN 0.501 nan 8.290 nan 0.000 0.496 184 K N -0.768 119.717 120.400 0.141 0.000 2.009 184 K HA -0.119 4.201 4.320 -0.001 0.000 0.210 184 K C 2.635 179.305 176.600 0.117 0.000 1.049 184 K CA 2.056 58.418 56.287 0.124 0.000 0.929 184 K CB -0.299 32.254 32.500 0.088 0.000 0.714 184 K HN 0.381 nan 8.250 nan 0.000 0.440 185 T N 0.672 115.281 114.554 0.092 0.000 2.777 185 T HA -0.098 4.252 4.350 -0.001 0.000 0.266 185 T C 1.919 176.669 174.700 0.083 0.000 1.040 185 T CA 1.689 63.825 62.100 0.061 0.000 1.141 185 T CB -0.335 68.561 68.868 0.047 0.000 0.868 185 T HN 0.297 nan 8.240 nan 0.000 0.444 186 T N 1.069 115.717 114.554 0.156 0.000 2.684 186 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 186 T C 1.634 176.483 174.700 0.247 0.000 1.036 186 T CA 1.321 63.577 62.100 0.259 0.000 1.148 186 T CB -0.497 68.584 68.868 0.355 0.000 0.863 186 T HN 0.457 nan 8.240 nan 0.000 0.436 187 Y N 1.073 121.339 120.300 -0.058 0.000 2.200 187 Y HA 0.079 4.628 4.550 -0.002 0.000 0.290 187 Y C 2.108 177.850 175.900 -0.263 0.000 1.137 187 Y CA 0.470 58.261 58.100 -0.514 0.000 1.163 187 Y CB -0.415 37.642 38.460 -0.672 0.000 0.988 187 Y HN 0.167 nan 8.280 nan 0.000 0.518 188 I N 0.031 120.495 120.570 -0.177 0.000 2.394 188 I HA -0.277 3.893 4.170 -0.001 0.000 0.251 188 I C 2.036 178.032 176.117 -0.202 0.000 1.136 188 I CA 1.387 62.564 61.300 -0.206 0.000 1.425 188 I CB -0.187 37.776 38.000 -0.061 0.000 1.079 188 I HN 0.172 nan 8.210 nan 0.000 0.425 189 K N 0.086 120.406 120.400 -0.133 0.000 2.148 189 K HA -0.129 4.190 4.320 -0.001 0.000 0.204 189 K C 2.203 178.741 176.600 -0.103 0.000 1.050 189 K CA 1.581 57.797 56.287 -0.118 0.000 0.942 189 K CB -0.098 32.367 32.500 -0.059 0.000 0.724 189 K HN 0.448 nan 8.250 nan 0.000 0.446 190 S N 1.355 117.000 115.700 -0.092 0.000 2.414 190 S HA -0.087 4.383 4.470 -0.001 0.000 0.227 190 S C 2.042 176.522 174.600 -0.200 0.000 1.022 190 S CA 0.747 58.933 58.200 -0.023 0.000 0.958 190 S CB -0.602 62.741 63.200 0.237 0.000 0.797 190 S HN 0.447 nan 8.310 nan 0.000 0.493 191 I N -1.514 118.863 120.570 -0.322 0.000 3.001 191 I HA 0.113 4.282 4.170 -0.001 0.000 0.268 191 I C 2.230 178.222 176.117 -0.210 0.000 1.267 191 I CA 0.710 61.871 61.300 -0.232 0.000 1.472 191 I CB -0.610 37.241 38.000 -0.249 0.000 1.089 191 I HN 0.150 nan 8.210 nan 0.000 0.468 192 M N 1.194 120.664 119.600 -0.215 0.000 2.346 192 M HA -0.184 4.296 4.480 -0.001 0.000 0.263 192 M C 1.915 178.103 176.300 -0.188 0.000 1.064 192 M CA 1.729 56.946 55.300 -0.140 0.000 1.083 192 M CB -0.500 32.031 32.600 -0.114 0.000 1.399 192 M HN 0.335 nan 8.290 nan 0.000 0.435 193 E N -0.148 119.711 120.200 -0.569 0.000 2.219 193 E HA -0.193 4.156 4.350 -0.001 0.000 0.198 193 E C 1.286 177.419 176.600 -0.779 0.000 0.998 193 E CA 1.216 56.999 56.400 -1.027 0.000 0.818 193 E CB -0.123 28.750 29.700 -1.378 0.000 0.741 193 E HN 0.577 nan 8.360 nan 0.000 0.477 194 F N 0.069 119.932 119.950 -0.144 0.000 2.765 194 F HA 0.200 4.726 4.527 -0.002 0.000 0.302 194 F C 0.776 176.564 175.800 -0.020 0.000 1.111 194 F CA -0.415 57.528 58.000 -0.096 0.000 1.359 194 F CB 0.297 39.224 39.000 -0.121 0.000 1.097 194 F HN -0.174 nan 8.300 nan 0.000 0.577 195 I N 3.029 123.674 120.570 0.124 0.000 2.517 195 I HA 0.106 4.276 4.170 -0.001 0.000 0.285 195 I C -2.125 174.151 176.117 0.265 0.000 1.106 195 I CA -1.967 59.439 61.300 0.177 0.000 1.402 195 I CB 0.089 38.157 38.000 0.113 0.000 1.399 195 I HN -0.278 nan 8.210 nan 0.000 0.535 196 P HA -0.084 nan 4.420 nan 0.000 0.263 196 P C 0.342 177.761 177.300 0.198 0.000 1.175 196 P CA 0.015 63.198 63.100 0.138 0.000 0.761 196 P CB 0.411 32.173 31.700 0.103 0.000 0.794 197 K N 2.467 122.902 120.400 0.058 0.000 2.362 197 K HA -0.156 4.163 4.320 -0.001 0.000 0.200 197 K C 0.659 177.342 176.600 0.139 0.000 1.046 197 K CA 1.505 57.782 56.287 -0.017 0.000 0.952 197 K CB -0.221 32.225 32.500 -0.089 0.000 0.753 197 K HN 0.255 nan 8.250 nan 0.000 0.466 198 E N 1.593 121.867 120.200 0.124 0.000 2.347 198 E HA -0.006 4.343 4.350 -0.001 0.000 0.196 198 E C -0.179 176.497 176.600 0.127 0.000 1.008 198 E CA 0.469 56.933 56.400 0.106 0.000 0.852 198 E CB 0.108 29.850 29.700 0.071 0.000 0.783 198 E HN 0.343 nan 8.360 nan 0.000 0.505 199 E N 1.442 121.748 120.200 0.176 0.000 2.344 199 E HA 0.044 4.393 4.350 -0.001 0.000 0.270 199 E C 0.026 176.690 176.600 0.107 0.000 1.021 199 E CA -0.171 56.300 56.400 0.118 0.000 0.887 199 E CB 0.865 30.617 29.700 0.087 0.000 0.997 199 E HN 0.075 nan 8.360 nan 0.000 0.429 200 R N 3.645 124.176 120.500 0.052 0.000 2.298 200 R HA 0.253 4.593 4.340 -0.001 0.000 0.310 200 R C -0.470 175.834 176.300 0.007 0.000 1.068 200 R CA -0.121 55.999 56.100 0.033 0.000 0.957 200 R CB 0.246 30.549 30.300 0.005 0.000 1.003 200 R HN 0.456 nan 8.270 nan 0.000 0.454 201 I N 6.253 126.839 120.570 0.027 0.000 2.433 201 I HA 0.338 4.507 4.170 -0.001 0.000 0.292 201 I C -0.290 175.862 176.117 0.059 0.000 1.001 201 I CA -0.892 60.430 61.300 0.037 0.000 1.119 201 I CB 1.984 40.032 38.000 0.081 0.000 1.289 201 I HN 0.545 nan 8.210 nan 0.000 0.438 202 I N 5.099 125.692 120.570 0.038 0.000 2.389 202 I HA 0.276 4.445 4.170 -0.001 0.000 0.288 202 I C 0.020 176.176 176.117 0.066 0.000 0.999 202 I CA -0.248 61.073 61.300 0.035 0.000 1.129 202 I CB 1.944 39.934 38.000 -0.017 0.000 1.288 202 I HN 0.596 nan 8.210 nan 0.000 0.444 203 S N 6.708 122.468 115.700 0.101 0.000 2.549 203 S HA 0.804 5.274 4.470 -0.001 0.000 0.297 203 S C -0.657 173.917 174.600 -0.043 0.000 1.115 203 S CA -0.714 57.527 58.200 0.067 0.000 1.059 203 S CB 1.877 65.173 63.200 0.161 0.000 1.046 203 S HN 0.452 nan 8.310 nan 0.000 0.506 204 I N 1.613 122.167 120.570 -0.026 0.000 2.439 204 I HA 0.487 4.656 4.170 -0.001 0.000 0.285 204 I C -0.330 175.826 176.117 0.065 0.000 1.021 204 I CA -0.187 61.115 61.300 0.003 0.000 1.091 204 I CB 1.709 39.758 38.000 0.083 0.000 1.242 204 I HN 0.741 nan 8.210 nan 0.000 0.439 205 E N 3.558 123.734 120.200 -0.040 0.000 2.408 205 E HA 0.207 4.556 4.350 -0.001 0.000 0.275 205 E C -0.425 175.997 176.600 -0.297 0.000 0.935 205 E CA -0.686 55.701 56.400 -0.021 0.000 0.775 205 E CB 2.542 32.230 29.700 -0.021 0.000 1.277 205 E HN 0.451 nan 8.360 nan 0.000 0.455 206 D N 0.312 120.448 120.400 -0.440 0.000 2.144 206 D HA -0.038 4.601 4.640 -0.001 0.000 0.207 206 D C 0.340 176.553 176.300 -0.146 0.000 0.970 206 D CA 1.235 54.836 54.000 -0.665 0.000 0.853 206 D CB 0.433 40.992 40.800 -0.401 0.000 1.007 206 D HN 0.486 nan 8.370 nan 0.000 0.469 207 T N -1.861 112.692 114.554 -0.002 0.000 2.908 207 T HA 0.377 4.726 4.350 -0.001 0.000 0.290 207 T C -0.168 174.642 174.700 0.183 0.000 1.034 207 T CA -0.873 61.249 62.100 0.036 0.000 1.010 207 T CB 2.064 70.930 68.868 -0.003 0.000 1.068 207 T HN -0.057 nan 8.240 nan 0.000 0.481 208 E N 0.939 121.219 120.200 0.134 0.000 1.985 208 E HA 0.085 4.434 4.350 -0.001 0.000 0.268 208 E C 0.118 176.792 176.600 0.124 0.000 1.219 208 E CA 0.027 56.570 56.400 0.239 0.000 0.942 208 E CB 0.271 30.027 29.700 0.094 0.000 1.045 208 E HN 0.693 nan 8.360 nan 0.000 0.413 209 E N 2.888 123.157 120.200 0.114 0.000 2.306 209 E HA 0.196 4.546 4.350 -0.001 0.000 0.201 209 E C -0.038 176.560 176.600 -0.003 0.000 0.874 209 E CA -0.043 56.382 56.400 0.043 0.000 0.972 209 E CB 0.377 30.096 29.700 0.031 0.000 0.957 209 E HN 0.509 nan 8.360 nan 0.000 0.492 210 I N 1.500 122.051 120.570 -0.031 0.000 2.648 210 I HA 0.022 4.191 4.170 -0.001 0.000 0.284 210 I C -0.553 175.436 176.117 -0.213 0.000 1.153 210 I CA -0.119 61.066 61.300 -0.191 0.000 1.426 210 I CB 0.718 38.533 38.000 -0.310 0.000 1.381 210 I HN -0.199 nan 8.210 nan 0.000 0.571 211 V N 7.233 126.959 119.914 -0.313 0.000 2.540 211 V HA 0.338 4.457 4.120 -0.001 0.000 0.302 211 V C -0.557 175.306 176.094 -0.386 0.000 1.035 211 V CA -0.615 61.558 62.300 -0.213 0.000 0.873 211 V CB 1.537 33.291 31.823 -0.116 0.000 0.992 211 V HN 0.329 nan 8.190 nan 0.000 0.428 212 F N 3.927 123.725 119.950 -0.253 0.000 2.350 212 F HA 0.483 5.009 4.527 -0.002 0.000 0.365 212 F C 1.169 176.845 175.800 -0.207 0.000 1.122 212 F CA -0.294 57.517 58.000 -0.315 0.000 1.139 212 F CB 1.134 39.624 39.000 -0.849 0.000 1.220 212 F HN 0.417 nan 8.300 nan 0.000 0.499 213 K N 1.223 121.563 120.400 -0.100 0.000 2.380 213 K HA 0.145 4.464 4.320 -0.001 0.000 0.198 213 K C 0.627 176.915 176.600 -0.521 0.000 1.070 213 K CA 0.219 56.313 56.287 -0.321 0.000 1.040 213 K CB 0.475 32.693 32.500 -0.470 0.000 0.903 213 K HN 0.654 nan 8.250 nan 0.000 0.549 214 H N -0.993 118.041 119.070 -0.061 0.000 3.058 214 H HA 0.178 4.734 4.556 -0.001 0.000 0.266 214 H C -0.375 174.659 175.328 -0.491 0.000 1.135 214 H CA 0.065 55.944 56.048 -0.282 0.000 1.174 214 H CB 0.745 30.264 29.762 -0.405 0.000 1.581 214 H HN 0.090 nan 8.280 nan 0.000 0.553 215 H N 0.079 119.250 119.070 0.168 0.000 2.689 215 H HA 0.281 4.837 4.556 -0.001 0.000 0.346 215 H C 0.481 175.954 175.328 0.242 0.000 1.037 215 H CA -0.489 55.676 56.048 0.194 0.000 1.234 215 H CB 2.113 32.019 29.762 0.239 0.000 1.572 215 H HN -0.081 nan 8.280 nan 0.000 0.524 216 K N 1.085 121.654 120.400 0.282 0.000 2.334 216 K HA 0.052 4.372 4.320 -0.001 0.000 0.195 216 K C 0.302 176.988 176.600 0.144 0.000 1.045 216 K CA 0.071 56.493 56.287 0.224 0.000 1.004 216 K CB 0.501 33.064 32.500 0.105 0.000 0.837 216 K HN 0.253 nan 8.250 nan 0.000 0.510 217 N N 1.278 120.071 118.700 0.156 0.000 2.527 217 N HA 0.074 4.813 4.740 -0.001 0.000 0.236 217 N C -1.573 173.981 175.510 0.073 0.000 0.999 217 N CA -0.385 52.688 53.050 0.038 0.000 0.935 217 N CB 0.129 38.641 38.487 0.042 0.000 1.132 217 N HN 0.064 nan 8.380 nan 0.000 0.511 218 Y N -0.814 119.374 120.300 -0.187 0.000 2.624 218 Y HA 0.648 5.197 4.550 -0.002 0.000 0.334 218 Y C -1.409 174.302 175.900 -0.316 0.000 1.155 218 Y CA -0.979 56.921 58.100 -0.333 0.000 1.046 218 Y CB 0.876 38.873 38.460 -0.771 0.000 1.316 218 Y HN 0.067 nan 8.280 nan 0.000 0.457 219 T N 2.303 116.774 114.554 -0.138 0.000 2.971 219 T HA 0.356 4.705 4.350 -0.001 0.000 0.304 219 T C -1.246 173.442 174.700 -0.019 0.000 1.038 219 T CA -0.870 61.154 62.100 -0.126 0.000 1.007 219 T CB 1.792 70.596 68.868 -0.106 0.000 1.055 219 T HN 0.669 nan 8.240 nan 0.000 0.451 220 Q N 2.134 121.944 119.800 0.017 0.000 2.257 220 Q HA 0.652 4.992 4.340 -0.001 0.000 0.255 220 Q C -0.824 175.068 176.000 -0.180 0.000 0.920 220 Q CA -0.540 55.230 55.803 -0.055 0.000 0.927 220 Q CB 1.531 30.320 28.738 0.086 0.000 1.229 220 Q HN 0.478 nan 8.270 nan 0.000 0.433 221 L N 2.987 123.997 121.223 -0.356 0.000 2.346 221 L HA 0.603 4.942 4.340 -0.001 0.000 0.276 221 L C -1.025 175.546 176.870 -0.497 0.000 1.006 221 L CA -0.680 54.017 54.840 -0.238 0.000 0.817 221 L CB 1.023 43.046 42.059 -0.060 0.000 1.272 221 L HN 0.559 nan 8.230 nan 0.000 0.421 222 F N 2.351 122.353 119.950 0.086 0.000 2.529 222 F HA 0.516 5.042 4.527 -0.002 0.000 0.320 222 F C -0.012 175.833 175.800 0.075 0.000 1.118 222 F CA -0.750 57.259 58.000 0.016 0.000 0.915 222 F CB 1.762 40.737 39.000 -0.041 0.000 1.161 222 F HN 0.236 nan 8.300 nan 0.000 0.445 223 F N 0.329 120.397 119.950 0.196 0.000 2.509 223 F HA 1.026 5.554 4.527 0.001 0.000 0.334 223 F C 0.040 175.911 175.800 0.118 0.000 1.060 223 F CA -1.569 56.505 58.000 0.125 0.000 0.997 223 F CB 1.543 40.591 39.000 0.080 0.000 1.271 223 F HN 0.729 nan 8.300 nan 0.000 0.488 224 G N -0.459 108.525 108.800 0.307 0.000 2.306 224 G HA2 0.530 4.489 3.960 -0.001 0.000 0.340 224 G HA3 0.530 4.489 3.960 -0.001 0.000 0.340 224 G C -0.399 174.581 174.900 0.133 0.000 1.630 224 G CA -0.118 45.082 45.100 0.167 0.000 0.937 224 G HN 2.256 nan 8.290 nan 0.000 0.693 225 G N 1.241 110.106 108.800 0.108 0.000 2.523 225 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.271 225 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.271 225 G C 0.973 175.923 174.900 0.084 0.000 1.146 225 G CA 0.679 45.826 45.100 0.079 0.000 0.961 225 G HN 1.377 nan 8.290 nan 0.000 0.549 226 N N 0.958 119.700 118.700 0.070 0.000 2.336 226 N HA 0.147 4.886 4.740 -0.001 0.000 0.189 226 N C 0.191 175.745 175.510 0.075 0.000 1.113 226 N CA 0.252 53.340 53.050 0.064 0.000 0.858 226 N CB 0.344 38.859 38.487 0.046 0.000 0.970 226 N HN 0.325 nan 8.380 nan 0.000 0.471 227 I N 2.082 122.714 120.570 0.103 0.000 2.312 227 I HA 0.091 4.260 4.170 -0.001 0.000 0.290 227 I C 1.020 177.238 176.117 0.169 0.000 1.008 227 I CA -0.126 61.249 61.300 0.125 0.000 1.226 227 I CB 0.802 38.889 38.000 0.144 0.000 1.371 227 I HN -0.079 nan 8.210 nan 0.000 0.468 228 T N 1.395 116.009 114.554 0.100 0.000 2.912 228 T HA 0.201 4.550 4.350 -0.001 0.000 0.280 228 T C 1.243 175.877 174.700 -0.111 0.000 0.989 228 T CA -0.472 61.638 62.100 0.017 0.000 0.995 228 T CB 1.740 70.593 68.868 -0.025 0.000 1.077 228 T HN 0.488 nan 8.240 nan 0.000 0.531 229 S N 0.180 115.551 115.700 -0.548 0.000 2.383 229 S HA -0.111 4.359 4.470 -0.001 0.000 0.229 229 S C 2.307 176.765 174.600 -0.237 0.000 1.030 229 S CA 1.367 59.126 58.200 -0.735 0.000 1.002 229 S CB -1.213 61.363 63.200 -1.041 0.000 0.829 229 S HN 0.892 nan 8.310 nan 0.000 0.467 230 A N 1.275 124.010 122.820 -0.142 0.000 1.933 230 A HA -0.101 4.219 4.320 -0.001 0.000 0.218 230 A C 1.894 179.480 177.584 0.004 0.000 1.175 230 A CA 1.805 53.824 52.037 -0.029 0.000 0.628 230 A CB -0.756 18.249 19.000 0.007 0.000 0.814 230 A HN 0.555 nan 8.150 nan 0.000 0.444 231 D N -0.310 120.094 120.400 0.006 0.000 2.097 231 D HA -0.121 4.519 4.640 -0.001 0.000 0.195 231 D C 2.058 178.384 176.300 0.043 0.000 0.989 231 D CA 1.526 55.546 54.000 0.035 0.000 0.827 231 D CB -0.584 40.247 40.800 0.051 0.000 0.966 231 D HN 0.467 nan 8.370 nan 0.000 0.456 232 C N 0.534 119.865 119.300 0.051 0.000 2.440 232 C HA -0.055 4.404 4.460 -0.001 0.000 0.278 232 C C 2.634 177.649 174.990 0.043 0.000 1.295 232 C CA -0.149 58.907 59.018 0.063 0.000 1.738 232 C CB -0.836 26.969 27.740 0.108 0.000 1.987 232 C HN 0.292 nan 8.230 nan 0.000 0.492 233 L N 1.600 122.844 121.223 0.035 0.000 2.012 233 L HA -0.139 4.201 4.340 -0.001 0.000 0.210 233 L C 2.527 179.423 176.870 0.044 0.000 1.073 233 L CA 1.829 56.697 54.840 0.045 0.000 0.748 233 L CB -1.161 40.931 42.059 0.055 0.000 0.891 233 L HN 0.385 nan 8.230 nan 0.000 0.431 234 K N -1.417 119.007 120.400 0.040 0.000 2.057 234 K HA -0.183 4.137 4.320 -0.001 0.000 0.207 234 K C 2.408 179.028 176.600 0.034 0.000 1.049 234 K CA 1.656 57.966 56.287 0.037 0.000 0.931 234 K CB -0.157 32.365 32.500 0.036 0.000 0.714 234 K HN 0.208 nan 8.250 nan 0.000 0.440 235 S N 0.031 115.750 115.700 0.032 0.000 2.368 235 S HA -0.192 4.277 4.470 -0.001 0.000 0.225 235 S C 2.189 176.799 174.600 0.016 0.000 1.030 235 S CA 1.349 59.565 58.200 0.025 0.000 0.999 235 S CB -0.683 62.534 63.200 0.029 0.000 0.844 235 S HN 0.618 nan 8.310 nan 0.000 0.459 236 C N 1.524 120.832 119.300 0.015 0.000 2.401 236 C HA -0.053 4.407 4.460 -0.001 0.000 0.276 236 C C 2.402 177.381 174.990 -0.018 0.000 1.233 236 C CA 1.090 60.104 59.018 -0.006 0.000 1.753 236 C CB -1.743 25.996 27.740 -0.002 0.000 2.029 236 C HN 0.687 nan 8.230 nan 0.000 0.478 237 L N -0.212 121.024 121.223 0.022 0.000 2.362 237 L HA -0.012 4.328 4.340 -0.001 0.000 0.219 237 L C 2.476 179.380 176.870 0.056 0.000 1.134 237 L CA 1.100 55.982 54.840 0.071 0.000 0.807 237 L CB -0.531 41.604 42.059 0.128 0.000 0.927 237 L HN 0.360 nan 8.230 nan 0.000 0.447 238 R N -0.664 119.852 120.500 0.028 0.000 2.427 238 R HA 0.211 4.550 4.340 -0.001 0.000 0.262 238 R C 0.976 177.280 176.300 0.006 0.000 0.943 238 R CA -0.005 56.108 56.100 0.021 0.000 1.081 238 R CB 0.280 30.591 30.300 0.019 0.000 1.166 238 R HN 0.302 nan 8.270 nan 0.000 0.534 239 M N 0.080 119.675 119.600 -0.008 0.000 2.496 239 M HA 0.206 4.686 4.480 -0.001 0.000 0.330 239 M C -0.132 176.149 176.300 -0.031 0.000 1.133 239 M CA -0.359 54.929 55.300 -0.021 0.000 0.964 239 M CB 0.867 33.452 32.600 -0.026 0.000 1.401 239 M HN -0.172 nan 8.290 nan 0.000 0.520 240 R N 1.306 121.791 120.500 -0.025 0.000 3.322 240 R HA -0.102 4.237 4.340 -0.001 0.000 0.253 240 R C -2.716 173.550 176.300 -0.056 0.000 0.987 240 R CA 0.202 56.288 56.100 -0.025 0.000 0.666 240 R CB -2.018 28.276 30.300 -0.009 0.000 1.072 240 R HN 0.222 nan 8.270 nan 0.000 0.447 241 P HA 0.195 nan 4.420 nan 0.000 0.277 241 P C -0.221 177.001 177.300 -0.130 0.000 1.240 241 P CA -0.266 62.756 63.100 -0.130 0.000 0.798 241 P CB 0.848 32.434 31.700 -0.191 0.000 0.979 242 D N 0.555 120.911 120.400 -0.072 0.000 2.323 242 D HA 0.053 4.692 4.640 -0.001 0.000 0.218 242 D C 0.458 176.729 176.300 -0.048 0.000 0.973 242 D CA 1.048 55.024 54.000 -0.039 0.000 0.890 242 D CB 0.454 41.255 40.800 0.002 0.000 1.011 242 D HN 0.269 nan 8.370 nan 0.000 0.499 243 R N 0.449 120.916 120.500 -0.055 0.000 2.686 243 R HA 0.564 4.903 4.340 -0.001 0.000 0.286 243 R C -0.542 175.731 176.300 -0.046 0.000 0.969 243 R CA -0.609 55.466 56.100 -0.041 0.000 0.898 243 R CB 2.169 32.448 30.300 -0.035 0.000 1.183 243 R HN -0.052 nan 8.270 nan 0.000 0.456 244 I N 3.686 124.243 120.570 -0.023 0.000 2.406 244 I HA 0.439 4.608 4.170 -0.001 0.000 0.290 244 I C 0.001 176.145 176.117 0.045 0.000 0.999 244 I CA -0.555 60.748 61.300 0.004 0.000 1.124 244 I CB 1.593 39.596 38.000 0.005 0.000 1.289 244 I HN 0.341 nan 8.210 nan 0.000 0.441 245 I N 7.189 127.782 120.570 0.038 0.000 2.390 245 I HA 0.245 4.414 4.170 -0.001 0.000 0.283 245 I C -0.758 175.376 176.117 0.028 0.000 1.016 245 I CA -0.719 60.596 61.300 0.026 0.000 1.151 245 I CB 1.580 39.570 38.000 -0.016 0.000 1.293 245 I HN 0.328 nan 8.210 nan 0.000 0.458 246 L N 6.376 127.618 121.223 0.033 0.000 2.261 246 L HA 0.484 4.824 4.340 -0.001 0.000 0.289 246 L C 1.276 178.133 176.870 -0.021 0.000 1.059 246 L CA 0.316 55.162 54.840 0.010 0.000 0.816 246 L CB 1.111 43.158 42.059 -0.020 0.000 1.191 246 L HN 0.680 nan 8.230 nan 0.000 0.431 247 G N 4.077 112.885 108.800 0.013 0.000 2.574 247 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.220 247 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.220 247 G C 0.400 175.287 174.900 -0.022 0.000 1.173 247 G CA 0.992 46.096 45.100 0.006 0.000 0.772 247 G HN 0.656 nan 8.290 nan 0.000 0.585 248 E N -1.692 118.495 120.200 -0.021 0.000 2.375 248 E HA 0.429 4.778 4.350 -0.001 0.000 0.280 248 E C -1.921 174.611 176.600 -0.114 0.000 0.972 248 E CA -0.932 55.420 56.400 -0.080 0.000 0.782 248 E CB 1.298 30.957 29.700 -0.069 0.000 1.229 248 E HN -0.030 nan 8.360 nan 0.000 0.439 249 L N 3.941 125.054 121.223 -0.183 0.000 2.275 249 L HA 0.471 4.810 4.340 -0.001 0.000 0.288 249 L C 0.792 177.588 176.870 -0.123 0.000 1.046 249 L CA 0.388 55.111 54.840 -0.195 0.000 0.805 249 L CB 1.043 42.926 42.059 -0.295 0.000 1.193 249 L HN 0.704 nan 8.230 nan 0.000 0.426 250 R N 0.959 121.411 120.500 -0.080 0.000 2.191 250 R HA 0.254 4.593 4.340 -0.001 0.000 0.187 250 R C 0.566 176.856 176.300 -0.018 0.000 1.078 250 R CA 0.868 56.945 56.100 -0.038 0.000 1.139 250 R CB 0.469 30.767 30.300 -0.005 0.000 1.120 250 R HN 0.803 nan 8.270 nan 0.000 0.536 251 S N -0.765 114.927 115.700 -0.014 0.000 3.972 251 S HA 0.007 4.477 4.470 -0.001 0.000 0.190 251 S C 1.415 176.037 174.600 0.037 0.000 1.204 251 S CA 0.066 58.273 58.200 0.012 0.000 1.285 251 S CB -0.121 63.090 63.200 0.018 0.000 1.849 251 S HN 0.138 nan 8.310 nan 0.000 0.762 252 S N 2.036 117.762 115.700 0.043 0.000 2.469 252 S HA -0.095 4.374 4.470 -0.001 0.000 0.238 252 S C 1.282 175.961 174.600 0.133 0.000 0.998 252 S CA 1.367 59.615 58.200 0.081 0.000 0.957 252 S CB -0.920 62.312 63.200 0.052 0.000 0.764 252 S HN 0.663 nan 8.310 nan 0.000 0.514 253 E N 2.307 122.555 120.200 0.080 0.000 2.409 253 E HA 0.182 4.531 4.350 -0.001 0.000 0.198 253 E C 1.924 178.646 176.600 0.203 0.000 1.024 253 E CA 0.784 57.243 56.400 0.098 0.000 0.861 253 E CB -0.749 28.938 29.700 -0.023 0.000 0.788 253 E HN 0.688 nan 8.360 nan 0.000 0.521 254 A N 0.569 123.520 122.820 0.219 0.000 1.978 254 A HA -0.224 4.096 4.320 -0.001 0.000 0.220 254 A C 2.003 179.934 177.584 0.579 0.000 1.170 254 A CA 1.371 53.627 52.037 0.365 0.000 0.636 254 A CB -0.746 18.387 19.000 0.222 0.000 0.810 254 A HN 0.442 nan 8.150 nan 0.000 0.448 255 Y N 1.072 121.565 120.300 0.321 0.000 2.200 255 Y HA -0.169 4.386 4.550 0.009 0.000 0.290 255 Y C 1.903 177.959 175.900 0.261 0.000 1.137 255 Y CA 1.848 60.120 58.100 0.286 0.000 1.163 255 Y CB -0.087 38.473 38.460 0.167 0.000 0.988 255 Y HN 0.385 nan 8.280 nan 0.000 0.518 256 D N -0.351 120.165 120.400 0.194 0.000 2.144 256 D HA -0.213 4.427 4.640 -0.001 0.000 0.200 256 D C 2.005 178.363 176.300 0.095 0.000 0.978 256 D CA 1.432 55.477 54.000 0.075 0.000 0.833 256 D CB -0.623 40.253 40.800 0.127 0.000 0.961 256 D HN 0.413 nan 8.370 nan 0.000 0.470 257 F N 1.399 121.393 119.950 0.073 0.000 2.126 257 F HA -0.286 4.239 4.527 -0.003 0.000 0.299 257 F C 2.302 178.163 175.800 0.100 0.000 1.096 257 F CA 1.127 59.190 58.000 0.106 0.000 1.255 257 F CB -0.658 38.445 39.000 0.171 0.000 0.997 257 F HN -0.095 nan 8.300 nan 0.000 0.479 258 Y N 1.601 121.832 120.300 -0.114 0.000 2.165 258 Y HA -0.271 4.278 4.550 -0.002 0.000 0.286 258 Y C 2.378 178.008 175.900 -0.450 0.000 1.155 258 Y CA 2.307 60.150 58.100 -0.429 0.000 1.164 258 Y CB -0.963 37.197 38.460 -0.500 0.000 0.978 258 Y HN 0.118 nan 8.280 nan 0.000 0.513 259 N N -0.264 118.141 118.700 -0.493 0.000 2.188 259 N HA -0.154 4.585 4.740 -0.001 0.000 0.184 259 N C 1.950 177.236 175.510 -0.374 0.000 1.018 259 N CA 1.548 54.307 53.050 -0.485 0.000 0.858 259 N CB -0.278 37.992 38.487 -0.362 0.000 0.989 259 N HN 0.301 nan 8.380 nan 0.000 0.426 260 V N 2.131 121.884 119.914 -0.268 0.000 2.332 260 V HA -0.192 3.927 4.120 -0.001 0.000 0.248 260 V C 2.379 178.320 176.094 -0.255 0.000 1.055 260 V CA 1.225 63.428 62.300 -0.162 0.000 1.038 260 V CB -0.529 31.275 31.823 -0.033 0.000 0.651 260 V HN 0.249 nan 8.190 nan 0.000 0.450 261 L N -0.982 119.977 121.223 -0.440 0.000 2.261 261 L HA -0.199 4.140 4.340 -0.001 0.000 0.216 261 L C 2.142 178.767 176.870 -0.408 0.000 1.114 261 L CA 1.014 55.596 54.840 -0.430 0.000 0.777 261 L CB -0.568 41.168 42.059 -0.537 0.000 0.910 261 L HN 0.409 nan 8.230 nan 0.000 0.440 262 C N -1.795 117.210 119.300 -0.492 0.000 2.799 262 C HA 0.086 4.546 4.460 -0.001 0.000 0.267 262 C C 2.336 177.128 174.990 -0.330 0.000 1.257 262 C CA -0.028 58.731 59.018 -0.432 0.000 1.702 262 C CB -0.331 27.087 27.740 -0.537 0.000 1.934 262 C HN 0.366 nan 8.230 nan 0.000 0.594 263 S N 0.365 115.856 115.700 -0.349 0.000 2.671 263 S HA 0.314 4.784 4.470 -0.001 0.000 0.220 263 S C 1.420 175.724 174.600 -0.493 0.000 0.951 263 S CA 0.811 58.780 58.200 -0.385 0.000 0.932 263 S CB -0.149 62.813 63.200 -0.397 0.000 0.777 263 S HN 0.834 nan 8.310 nan 0.000 0.508 264 G N 1.747 110.321 108.800 -0.377 0.000 2.204 264 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.244 264 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.244 264 G C -0.336 174.406 174.900 -0.264 0.000 1.062 264 G CA -0.333 44.598 45.100 -0.281 0.000 0.798 264 G HN 0.646 nan 8.290 nan 0.000 0.496 265 H N -0.288 118.739 119.070 -0.070 0.000 2.502 265 H HA 0.565 5.120 4.556 -0.002 0.000 0.338 265 H C 0.407 175.712 175.328 -0.038 0.000 1.155 265 H CA -0.579 55.441 56.048 -0.047 0.000 1.237 265 H CB 1.038 30.774 29.762 -0.045 0.000 1.534 265 H HN 0.384 nan 8.280 nan 0.000 0.523 266 K N 0.229 120.711 120.400 0.137 0.000 2.201 266 K HA 0.494 4.813 4.320 -0.001 0.000 0.278 266 K C 0.356 176.995 176.600 0.065 0.000 1.027 266 K CA -0.474 55.857 56.287 0.074 0.000 0.909 266 K CB 1.163 33.695 32.500 0.052 0.000 1.062 266 K HN 0.837 nan 8.250 nan 0.000 0.465 267 G N 2.052 110.888 108.800 0.059 0.000 2.326 267 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.286 267 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.286 267 G C -0.400 174.542 174.900 0.071 0.000 1.096 267 G CA -0.107 45.030 45.100 0.062 0.000 1.003 267 G HN 0.661 nan 8.290 nan 0.000 0.503 268 T N 0.473 115.084 114.554 0.095 0.000 2.870 268 T HA 0.487 4.837 4.350 -0.001 0.000 0.300 268 T C 0.522 175.323 174.700 0.168 0.000 0.989 268 T CA 0.164 62.352 62.100 0.146 0.000 1.139 268 T CB 1.476 70.467 68.868 0.206 0.000 0.920 268 T HN 0.350 nan 8.240 nan 0.000 0.537 269 L N 2.919 124.220 121.223 0.130 0.000 2.329 269 L HA 0.725 5.064 4.340 -0.001 0.000 0.279 269 L C 0.464 177.375 176.870 0.069 0.000 1.014 269 L CA -0.054 54.841 54.840 0.090 0.000 0.814 269 L CB 2.222 44.298 42.059 0.028 0.000 1.257 269 L HN 0.708 nan 8.230 nan 0.000 0.424 270 T N 0.251 114.821 114.554 0.027 0.000 2.792 270 T HA 0.694 5.044 4.350 -0.001 0.000 0.303 270 T C -0.939 173.717 174.700 -0.074 0.000 1.310 270 T CA -0.200 61.854 62.100 -0.076 0.000 1.007 270 T CB 1.464 70.163 68.868 -0.281 0.000 1.335 270 T HN 0.728 nan 8.240 nan 0.000 0.504 271 T N 0.734 115.227 114.554 -0.102 0.000 2.942 271 T HA 0.863 5.212 4.350 -0.001 0.000 0.289 271 T C -1.171 173.452 174.700 -0.128 0.000 1.044 271 T CA -0.824 61.229 62.100 -0.078 0.000 1.023 271 T CB 1.655 70.494 68.868 -0.048 0.000 1.123 271 T HN 0.636 nan 8.240 nan 0.000 0.512 272 L N 0.365 121.532 121.223 -0.093 0.000 2.545 272 L HA 0.429 4.768 4.340 -0.001 0.000 0.258 272 L C -1.273 175.604 176.870 0.011 0.000 0.942 272 L CA -0.493 54.289 54.840 -0.097 0.000 0.855 272 L CB 1.925 43.916 42.059 -0.113 0.000 1.374 272 L HN 0.959 nan 8.230 nan 0.000 0.411 273 H N 3.896 122.950 119.070 -0.028 0.000 3.089 273 H HA 0.707 5.263 4.556 -0.001 0.000 0.262 273 H C -0.335 174.985 175.328 -0.014 0.000 1.160 273 H CA 0.189 56.232 56.048 -0.008 0.000 1.482 273 H CB 0.631 30.391 29.762 -0.003 0.000 1.511 273 H HN 0.782 nan 8.280 nan 0.000 0.483 274 A N 2.214 125.116 122.820 0.137 0.000 2.608 274 A HA 0.480 4.799 4.320 -0.001 0.000 0.292 274 A C 0.792 178.429 177.584 0.087 0.000 1.066 274 A CA -0.174 51.895 52.037 0.053 0.000 0.676 274 A CB 0.915 19.903 19.000 -0.021 0.000 1.277 274 A HN 0.702 nan 8.150 nan 0.000 0.413 275 G N -0.256 108.515 108.800 -0.048 0.000 3.126 275 G HA2 0.481 4.440 3.960 -0.001 0.000 0.224 275 G HA3 0.481 4.440 3.960 -0.001 0.000 0.224 275 G C 0.398 174.903 174.900 -0.659 0.000 1.142 275 G CA 1.095 46.076 45.100 -0.199 0.000 0.759 275 G HN 1.984 nan 8.290 nan 0.000 0.550 276 S N -1.807 113.638 115.700 -0.425 0.000 2.643 276 S HA 0.370 4.839 4.470 -0.001 0.000 0.266 276 S C 1.021 175.475 174.600 -0.244 0.000 1.130 276 S CA 0.490 58.465 58.200 -0.376 0.000 0.817 276 S CB 0.795 63.845 63.200 -0.250 0.000 1.107 276 S HN 0.466 nan 8.310 nan 0.000 0.471 277 S N 0.244 115.808 115.700 -0.227 0.000 2.368 277 S HA -0.109 4.360 4.470 -0.001 0.000 0.224 277 S C 1.502 175.906 174.600 -0.327 0.000 1.029 277 S CA 1.623 59.587 58.200 -0.393 0.000 0.988 277 S CB -0.808 62.106 63.200 -0.476 0.000 0.838 277 S HN 0.719 nan 8.310 nan 0.000 0.462 278 E N 1.681 121.820 120.200 -0.100 0.000 2.106 278 E HA -0.051 4.298 4.350 -0.001 0.000 0.192 278 E C 2.035 178.646 176.600 0.017 0.000 0.984 278 E CA 1.363 57.790 56.400 0.046 0.000 0.806 278 E CB -0.435 29.298 29.700 0.055 0.000 0.750 278 E HN 0.752 nan 8.360 nan 0.000 0.458 279 E N -0.322 119.843 120.200 -0.057 0.000 2.110 279 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 279 E C 1.943 178.491 176.600 -0.087 0.000 0.988 279 E CA 0.865 57.233 56.400 -0.053 0.000 0.804 279 E CB -0.141 29.514 29.700 -0.076 0.000 0.745 279 E HN 0.312 nan 8.360 nan 0.000 0.458 280 A N 0.919 123.618 122.820 -0.201 0.000 1.858 280 A HA -0.178 4.141 4.320 -0.001 0.000 0.216 280 A C 1.946 179.350 177.584 -0.299 0.000 1.190 280 A CA 1.234 53.089 52.037 -0.303 0.000 0.617 280 A CB -0.952 17.759 19.000 -0.481 0.000 0.827 280 A HN 0.206 nan 8.150 nan 0.000 0.443 281 F N -0.061 119.803 119.950 -0.143 0.000 2.126 281 F HA -0.171 4.355 4.527 -0.002 0.000 0.299 281 F C 2.218 177.951 175.800 -0.111 0.000 1.096 281 F CA 1.273 59.188 58.000 -0.142 0.000 1.255 281 F CB -0.372 38.571 39.000 -0.095 0.000 0.997 281 F HN 0.131 nan 8.300 nan 0.000 0.479 282 I N -0.229 120.436 120.570 0.159 0.000 2.179 282 I HA -0.307 3.863 4.170 -0.001 0.000 0.242 282 I C 2.572 178.777 176.117 0.146 0.000 1.088 282 I CA 1.290 62.719 61.300 0.214 0.000 1.357 282 I CB -0.362 37.758 38.000 0.200 0.000 1.051 282 I HN 0.006 nan 8.210 nan 0.000 0.409 283 R N 1.269 121.789 120.500 0.034 0.000 2.081 283 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 283 R C 2.190 178.449 176.300 -0.069 0.000 1.131 283 R CA 1.496 57.592 56.100 -0.008 0.000 0.960 283 R CB -0.545 29.730 30.300 -0.041 0.000 0.856 283 R HN 0.264 nan 8.270 nan 0.000 0.436 284 L N -0.312 120.789 121.223 -0.202 0.000 2.012 284 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 284 L C 2.493 179.191 176.870 -0.286 0.000 1.073 284 L CA 1.593 56.153 54.840 -0.468 0.000 0.748 284 L CB -0.586 40.858 42.059 -1.025 0.000 0.891 284 L HN 0.379 nan 8.230 nan 0.000 0.431 285 A N -0.001 122.757 122.820 -0.102 0.000 1.898 285 A HA -0.205 4.114 4.320 -0.001 0.000 0.216 285 A C 1.979 179.663 177.584 0.167 0.000 1.181 285 A CA 1.994 54.048 52.037 0.029 0.000 0.620 285 A CB -0.755 18.063 19.000 -0.303 0.000 0.819 285 A HN 0.525 nan 8.150 nan 0.000 0.442 286 N N -0.608 118.227 118.700 0.225 0.000 2.188 286 N HA -0.084 4.655 4.740 -0.001 0.000 0.184 286 N C 1.858 177.436 175.510 0.114 0.000 1.018 286 N CA 1.469 54.639 53.050 0.200 0.000 0.858 286 N CB -0.253 38.329 38.487 0.158 0.000 0.989 286 N HN 0.448 nan 8.380 nan 0.000 0.426 287 M N 0.378 120.023 119.600 0.075 0.000 2.117 287 M HA -0.117 4.362 4.480 -0.001 0.000 0.262 287 M C 2.047 178.414 176.300 0.113 0.000 1.065 287 M CA 1.257 56.596 55.300 0.065 0.000 1.114 287 M CB -0.184 32.430 32.600 0.024 0.000 1.361 287 M HN 0.083 nan 8.290 nan 0.000 0.408 288 S N 0.230 116.033 115.700 0.172 0.000 2.382 288 S HA -0.094 4.375 4.470 -0.001 0.000 0.228 288 S C 1.959 176.636 174.600 0.129 0.000 1.027 288 S CA 1.461 59.815 58.200 0.257 0.000 0.991 288 S CB -0.261 63.178 63.200 0.398 0.000 0.823 288 S HN 0.415 nan 8.310 nan 0.000 0.469 289 S N 1.701 117.465 115.700 0.107 0.000 2.469 289 S HA -0.062 4.407 4.470 -0.001 0.000 0.238 289 S C 1.959 176.571 174.600 0.019 0.000 0.998 289 S CA 1.026 59.262 58.200 0.060 0.000 0.957 289 S CB -0.271 62.999 63.200 0.117 0.000 0.764 289 S HN 0.738 nan 8.310 nan 0.000 0.514 290 S N 1.116 116.835 115.700 0.032 0.000 2.593 290 S HA 0.122 4.591 4.470 -0.001 0.000 0.217 290 S C 0.354 174.952 174.600 -0.004 0.000 0.966 290 S CA -0.420 57.789 58.200 0.015 0.000 0.914 290 S CB -0.264 62.952 63.200 0.027 0.000 0.776 290 S HN 0.301 nan 8.310 nan 0.000 0.523 291 N N 1.678 120.361 118.700 -0.028 0.000 2.488 291 N HA 0.257 4.996 4.740 -0.001 0.000 0.274 291 N C 0.679 176.108 175.510 -0.134 0.000 1.111 291 N CA 0.089 53.098 53.050 -0.069 0.000 0.974 291 N CB 1.478 39.910 38.487 -0.091 0.000 1.089 291 N HN 0.164 nan 8.380 nan 0.000 0.465 292 S N 2.649 118.297 115.700 -0.086 0.000 2.387 292 S HA -0.194 4.275 4.470 -0.001 0.000 0.230 292 S C 1.666 176.188 174.600 -0.132 0.000 1.035 292 S CA 1.653 59.805 58.200 -0.080 0.000 1.014 292 S CB -0.124 63.054 63.200 -0.038 0.000 0.836 292 S HN 0.768 nan 8.310 nan 0.000 0.466 293 A N 0.440 123.138 122.820 -0.203 0.000 2.168 293 A HA 0.390 4.709 4.320 -0.001 0.000 0.215 293 A C 1.913 179.218 177.584 -0.466 0.000 1.152 293 A CA 1.117 52.999 52.037 -0.258 0.000 0.716 293 A CB -0.426 18.486 19.000 -0.147 0.000 0.794 293 A HN 0.479 nan 8.150 nan 0.000 0.465 294 A N -0.682 121.801 122.820 -0.561 0.000 2.275 294 A HA 0.212 4.531 4.320 -0.001 0.000 0.212 294 A C 1.827 179.307 177.584 -0.174 0.000 1.201 294 A CA 0.531 52.305 52.037 -0.439 0.000 0.843 294 A CB -0.479 18.262 19.000 -0.433 0.000 0.873 294 A HN 0.522 nan 8.150 nan 0.000 0.492 295 R N 0.752 121.172 120.500 -0.134 0.000 2.134 295 R HA -0.185 4.155 4.340 -0.001 0.000 0.248 295 R C 0.516 176.793 176.300 -0.038 0.000 1.143 295 R CA 2.063 58.123 56.100 -0.066 0.000 0.957 295 R CB -0.130 30.138 30.300 -0.052 0.000 0.867 295 R HN 0.481 nan 8.270 nan 0.000 0.441 296 N N 0.079 118.757 118.700 -0.037 0.000 2.268 296 N HA 0.122 4.861 4.740 -0.001 0.000 0.204 296 N C -0.462 175.047 175.510 -0.001 0.000 1.124 296 N CA 0.259 53.301 53.050 -0.012 0.000 0.838 296 N CB 0.611 39.094 38.487 -0.006 0.000 0.994 296 N HN 0.243 nan 8.380 nan 0.000 0.489 297 I N 0.969 121.535 120.570 -0.007 0.000 2.359 297 I HA 0.190 4.360 4.170 -0.001 0.000 0.294 297 I C 0.492 176.624 176.117 0.025 0.000 0.987 297 I CA -0.729 60.576 61.300 0.009 0.000 1.225 297 I CB 1.375 39.382 38.000 0.012 0.000 1.366 297 I HN -0.355 nan 8.210 nan 0.000 0.466 298 K N 3.892 124.312 120.400 0.032 0.000 2.382 298 K HA 0.051 4.370 4.320 -0.001 0.000 0.275 298 K C 0.764 177.418 176.600 0.089 0.000 1.009 298 K CA -0.146 56.181 56.287 0.068 0.000 0.970 298 K CB 0.832 33.368 32.500 0.059 0.000 0.934 298 K HN 0.516 nan 8.250 nan 0.000 0.479 299 F N 2.965 122.916 119.950 0.002 0.000 2.115 299 F HA -0.286 4.239 4.527 -0.004 0.000 0.300 299 F C 1.577 177.385 175.800 0.013 0.000 1.092 299 F CA 1.954 59.962 58.000 0.012 0.000 1.245 299 F CB 0.097 39.105 39.000 0.012 0.000 0.995 299 F HN 0.659 nan 8.300 nan 0.000 0.481 300 E N 0.085 120.323 120.200 0.062 0.000 2.118 300 E HA -0.180 4.170 4.350 -0.001 0.000 0.195 300 E C 2.342 178.869 176.600 -0.122 0.000 0.992 300 E CA 1.687 58.064 56.400 -0.038 0.000 0.804 300 E CB -0.471 29.271 29.700 0.070 0.000 0.741 300 E HN 0.364 nan 8.360 nan 0.000 0.458 301 S N 0.276 115.923 115.700 -0.089 0.000 2.383 301 S HA -0.058 4.411 4.470 -0.001 0.000 0.227 301 S C 1.920 176.408 174.600 -0.186 0.000 1.026 301 S CA 0.686 58.827 58.200 -0.099 0.000 0.981 301 S CB -0.172 62.996 63.200 -0.054 0.000 0.818 301 S HN 0.147 nan 8.310 nan 0.000 0.472 302 L N 0.875 121.958 121.223 -0.233 0.000 2.005 302 L HA -0.046 4.294 4.340 -0.001 0.000 0.207 302 L C 2.377 179.119 176.870 -0.212 0.000 1.072 302 L CA 1.200 55.859 54.840 -0.301 0.000 0.744 302 L CB -0.429 41.526 42.059 -0.173 0.000 0.895 302 L HN 0.283 nan 8.230 nan 0.000 0.433 303 I N -0.377 120.000 120.570 -0.321 0.000 2.226 303 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 303 I C 2.514 178.543 176.117 -0.146 0.000 1.100 303 I CA 1.345 62.508 61.300 -0.229 0.000 1.374 303 I CB -0.029 37.684 38.000 -0.479 0.000 1.057 303 I HN 0.271 nan 8.210 nan 0.000 0.413 304 E N 0.795 120.892 120.200 -0.172 0.000 2.153 304 E HA -0.150 4.200 4.350 -0.001 0.000 0.194 304 E C 2.093 178.637 176.600 -0.094 0.000 0.988 304 E CA 1.157 57.477 56.400 -0.132 0.000 0.811 304 E CB -0.678 28.963 29.700 -0.098 0.000 0.746 304 E HN 0.681 nan 8.360 nan 0.000 0.466 305 G N 0.398 109.131 108.800 -0.111 0.000 2.433 305 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.216 305 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.216 305 G C 1.498 176.418 174.900 0.033 0.000 1.186 305 G CA 0.529 45.600 45.100 -0.048 0.000 0.779 305 G HN 0.207 nan 8.290 nan 0.000 0.543 306 F N 1.124 121.117 119.950 0.072 0.000 2.171 306 F HA 0.015 4.540 4.527 -0.003 0.000 0.300 306 F C 2.797 178.669 175.800 0.120 0.000 1.090 306 F CA 1.434 59.551 58.000 0.195 0.000 1.293 306 F CB 0.027 39.194 39.000 0.278 0.000 1.013 306 F HN 0.040 nan 8.300 nan 0.000 0.486 307 K N -0.140 120.227 120.400 -0.054 0.000 2.147 307 K HA -0.164 4.155 4.320 -0.001 0.000 0.205 307 K C 1.330 177.897 176.600 -0.054 0.000 1.049 307 K CA 1.441 57.503 56.287 -0.375 0.000 0.936 307 K CB -0.234 31.932 32.500 -0.556 0.000 0.722 307 K HN 0.195 nan 8.250 nan 0.000 0.446 308 D N 0.459 120.854 120.400 -0.008 0.000 2.277 308 D HA -0.039 4.600 4.640 -0.001 0.000 0.208 308 D C 1.651 177.979 176.300 0.046 0.000 0.962 308 D CA 0.880 54.887 54.000 0.013 0.000 0.865 308 D CB 0.255 41.051 40.800 -0.008 0.000 0.939 308 D HN 0.180 nan 8.370 nan 0.000 0.510 309 L N -0.191 121.087 121.223 0.092 0.000 2.500 309 L HA 0.143 4.482 4.340 -0.001 0.000 0.219 309 L C 0.476 177.439 176.870 0.156 0.000 1.057 309 L CA -0.019 54.865 54.840 0.074 0.000 0.854 309 L CB 0.723 42.777 42.059 -0.008 0.000 1.078 309 L HN -0.139 nan 8.230 nan 0.000 0.480 310 I N 1.297 122.045 120.570 0.297 0.000 2.396 310 I HA 0.015 4.184 4.170 -0.001 0.000 0.289 310 I C 0.622 176.944 176.117 0.341 0.000 1.056 310 I CA 0.409 61.924 61.300 0.359 0.000 1.365 310 I CB 0.882 39.188 38.000 0.510 0.000 1.407 310 I HN 0.158 nan 8.210 nan 0.000 0.509 311 D N 5.490 126.031 120.400 0.235 0.000 2.201 311 D HA 0.119 4.759 4.640 -0.001 0.000 0.209 311 D C 0.477 176.868 176.300 0.152 0.000 0.961 311 D CA 1.200 55.300 54.000 0.165 0.000 0.861 311 D CB 0.609 41.471 40.800 0.103 0.000 0.997 311 D HN 0.411 nan 8.370 nan 0.000 0.486 312 M N 0.695 120.392 119.600 0.162 0.000 2.386 312 M HA 0.416 4.896 4.480 -0.001 0.000 0.293 312 M C -1.274 175.083 176.300 0.096 0.000 1.120 312 M CA -0.341 55.000 55.300 0.069 0.000 0.909 312 M CB 3.501 36.075 32.600 -0.044 0.000 1.661 312 M HN -0.285 nan 8.290 nan 0.000 0.452 313 I N 3.141 123.768 120.570 0.096 0.000 2.439 313 I HA 0.426 4.596 4.170 -0.001 0.000 0.285 313 I C -0.881 175.176 176.117 -0.101 0.000 1.021 313 I CA -1.008 60.286 61.300 -0.010 0.000 1.091 313 I CB 1.901 39.831 38.000 -0.116 0.000 1.242 313 I HN 0.301 nan 8.210 nan 0.000 0.439 314 V N 5.572 125.448 119.914 -0.062 0.000 2.333 314 V HA 0.229 4.348 4.120 -0.001 0.000 0.274 314 V C 0.080 176.209 176.094 0.059 0.000 1.028 314 V CA -0.508 61.789 62.300 -0.004 0.000 0.851 314 V CB 0.841 32.747 31.823 0.138 0.000 1.000 314 V HN 0.630 nan 8.190 nan 0.000 0.456 315 H N 6.255 125.313 119.070 -0.021 0.000 2.517 315 H HA 0.557 5.112 4.556 -0.001 0.000 0.317 315 H C -0.983 174.312 175.328 -0.054 0.000 1.080 315 H CA -0.584 55.447 56.048 -0.028 0.000 1.301 315 H CB 1.364 31.105 29.762 -0.035 0.000 1.425 315 H HN 0.548 nan 8.280 nan 0.000 0.471 316 I N 5.134 125.318 120.570 -0.644 0.000 2.412 316 I HA 0.104 4.274 4.170 -0.001 0.000 0.296 316 I C 0.338 176.121 176.117 -0.557 0.000 0.987 316 I CA -1.017 60.007 61.300 -0.459 0.000 1.180 316 I CB 1.497 39.403 38.000 -0.157 0.000 1.340 316 I HN 0.638 nan 8.210 nan 0.000 0.455 317 N N 3.087 121.628 118.700 -0.266 0.000 2.418 317 N HA 0.020 4.759 4.740 -0.001 0.000 0.283 317 N C 0.810 176.319 175.510 -0.003 0.000 1.267 317 N CA -0.177 52.822 53.050 -0.085 0.000 0.975 317 N CB 0.147 38.640 38.487 0.010 0.000 1.167 317 N HN 0.587 nan 8.380 nan 0.000 0.581 318 H N -1.564 117.453 119.070 -0.089 0.000 2.518 318 H HA -0.032 4.524 4.556 -0.001 0.000 0.289 318 H C 0.549 175.840 175.328 -0.062 0.000 1.051 318 H CA 1.520 57.512 56.048 -0.094 0.000 1.280 318 H CB -0.170 29.508 29.762 -0.139 0.000 1.380 318 H HN 0.540 nan 8.280 nan 0.000 0.566 319 H N 1.105 120.099 119.070 -0.125 0.000 2.547 319 H HA 0.116 4.671 4.556 -0.001 0.000 0.266 319 H C 0.398 175.663 175.328 -0.105 0.000 0.988 319 H CA 0.517 56.467 56.048 -0.163 0.000 1.147 319 H CB 0.060 29.756 29.762 -0.112 0.000 1.365 319 H HN 0.356 nan 8.280 nan 0.000 0.589 320 K N 0.562 120.991 120.400 0.047 0.000 3.125 320 K HA -0.212 4.107 4.320 -0.001 0.000 0.268 320 K C -0.302 176.335 176.600 0.062 0.000 1.078 320 K CA 0.373 56.715 56.287 0.091 0.000 0.775 320 K CB -1.466 31.113 32.500 0.131 0.000 1.253 320 K HN 0.457 nan 8.250 nan 0.000 0.486 321 Q N -0.211 119.512 119.800 -0.129 0.000 2.413 321 Q HA 0.382 4.721 4.340 -0.001 0.000 0.276 321 Q C -0.633 174.986 176.000 -0.636 0.000 1.099 321 Q CA -0.893 54.649 55.803 -0.436 0.000 0.814 321 Q CB 2.745 31.332 28.738 -0.251 0.000 1.379 321 Q HN 0.357 nan 8.270 nan 0.000 0.436 322 C N 2.592 121.219 119.300 -1.122 0.000 2.566 322 C HA 0.170 4.630 4.460 -0.001 0.000 0.393 322 C C 0.589 175.415 174.990 -0.274 0.000 1.309 322 C CA -0.109 58.488 59.018 -0.702 0.000 1.801 322 C CB -0.803 26.477 27.740 -0.766 0.000 2.493 322 C HN 0.914 nan 8.230 nan 0.000 0.575 323 D N 2.708 123.060 120.400 -0.080 0.000 2.433 323 D HA 0.145 4.784 4.640 -0.001 0.000 0.211 323 D C 0.140 176.497 176.300 0.095 0.000 1.114 323 D CA 0.311 54.326 54.000 0.025 0.000 0.837 323 D CB -0.016 40.823 40.800 0.064 0.000 0.984 323 D HN 0.753 nan 8.370 nan 0.000 0.505 324 E N -0.329 119.954 120.200 0.138 0.000 2.307 324 E HA 0.297 4.646 4.350 -0.001 0.000 0.280 324 E C -1.861 174.879 176.600 0.233 0.000 0.900 324 E CA -0.701 55.800 56.400 0.168 0.000 0.790 324 E CB 1.433 31.206 29.700 0.122 0.000 1.261 324 E HN -0.008 nan 8.360 nan 0.000 0.405 325 F N 5.851 125.874 119.950 0.120 0.000 2.359 325 F HA 0.307 4.834 4.527 -0.000 0.000 0.370 325 F C -1.307 174.598 175.800 0.174 0.000 1.077 325 F CA -0.610 57.480 58.000 0.151 0.000 1.136 325 F CB 0.513 39.594 39.000 0.135 0.000 1.387 325 F HN 0.471 nan 8.300 nan 0.000 0.468 326 Y N 6.549 126.797 120.300 -0.088 0.000 2.335 326 Y HA 0.622 5.172 4.550 -0.001 0.000 0.331 326 Y C -0.921 174.955 175.900 -0.040 0.000 1.094 326 Y CA -0.548 57.549 58.100 -0.005 0.000 1.253 326 Y CB 0.555 39.019 38.460 0.007 0.000 1.203 326 Y HN 0.395 nan 8.280 nan 0.000 0.508 327 I N 7.052 127.291 120.570 -0.551 0.000 2.465 327 I HA 0.295 4.465 4.170 -0.001 0.000 0.291 327 I C -0.150 175.541 176.117 -0.709 0.000 1.014 327 I CA -1.123 59.918 61.300 -0.432 0.000 1.093 327 I CB 1.826 39.783 38.000 -0.071 0.000 1.267 327 I HN 0.614 nan 8.210 nan 0.000 0.431 328 K N 0.000 120.139 120.400 -0.435 0.000 2.780 328 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 328 K CA 0.000 56.156 56.287 -0.218 0.000 0.838 328 K CB 0.000 32.521 32.500 0.035 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543