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 2iq7_1_C DATA FIRST_RESID 24 DATA SEQUENCE AScTFTDAAA AIKGKAScTS IILNGIVVPA GTTLDMTGLK SGTTVTFQGK DATA SEQUENCE TTFGYKEWEG PLISFSGTNI NINGASGHSI DCQGSRWWDS KGSNGGKTKP DATA SEQUENCE KFFYAHSLKS SNIKGLNVLN TPVQAFSINS ATTLGVYDVI IDNSAGDSAG DATA SEQUENCE GHNTDAFDVG SSTGVYISGA NVKNQDDcLA INSGTNITFT GGTcSGGHGL DATA SEQUENCE SIGSVGGRSD NTVKTVTISN SKIVNSDNGV RIKTVSGATG SVSGVTYSGI DATA SEQUENCE TLSNIAKYGI VIEQDYENGS PTGTPTNGVP ITGLTLSKIT GSVASSGTNV DATA SEQUENCE YILcASGAcS NWKWSGVSVT GGKKSTKcSN IPSGSGAAc 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.581 177.584 -0.005 0.000 1.274 24 A CA 0.000 52.039 52.037 0.004 0.000 0.836 24 A CB 0.000 19.000 19.000 0.001 0.000 0.831 25 S N 0.292 115.977 115.700 -0.024 0.000 2.452 25 S HA 0.546 5.016 4.470 -0.001 0.000 0.284 25 S C -0.496 174.046 174.600 -0.097 0.000 1.171 25 S CA -0.193 57.980 58.200 -0.045 0.000 1.064 25 S CB -0.014 63.161 63.200 -0.042 0.000 0.967 25 S HN 0.804 nan 8.310 nan 0.000 0.484 26 c N 3.566 122.080 118.600 -0.144 0.000 2.626 26 c HA 0.770 5.340 4.570 -0.001 0.000 0.310 26 c C 0.029 173.835 174.090 -0.473 0.000 1.191 26 c CA -0.837 55.282 56.329 -0.349 0.000 1.517 26 c CB 1.347 43.617 42.510 -0.400 0.000 2.102 26 c HN 0.787 nan 8.230 nan 0.000 0.479 27 T N 2.136 116.308 114.554 -0.636 0.000 2.841 27 T HA 0.717 5.066 4.350 -0.001 0.000 0.283 27 T C -1.103 173.185 174.700 -0.687 0.000 1.000 27 T CA -0.092 61.721 62.100 -0.479 0.000 0.977 27 T CB 0.631 69.364 68.868 -0.226 0.000 0.979 27 T HN 0.408 nan 8.240 nan 0.000 0.446 28 F N 1.175 121.109 119.950 -0.027 0.000 2.551 28 F HA 0.462 4.989 4.527 -0.001 0.000 0.316 28 F C 1.385 177.172 175.800 -0.021 0.000 1.089 28 F CA -1.057 56.927 58.000 -0.027 0.000 0.915 28 F CB 2.084 41.060 39.000 -0.038 0.000 1.186 28 F HN 0.603 nan 8.300 nan 0.000 0.456 29 T N -3.286 111.370 114.554 0.170 0.000 3.040 29 T HA 0.191 4.540 4.350 -0.001 0.000 0.266 29 T C -0.434 174.310 174.700 0.075 0.000 1.005 29 T CA -0.187 61.969 62.100 0.094 0.000 0.906 29 T CB -0.312 68.588 68.868 0.055 0.000 1.082 29 T HN 0.614 nan 8.240 nan 0.000 0.531 30 D N -0.151 120.303 120.400 0.090 0.000 2.645 30 D HA 0.543 5.183 4.640 -0.001 0.000 0.228 30 D C 0.970 177.257 176.300 -0.021 0.000 1.148 30 D CA -0.686 53.330 54.000 0.027 0.000 0.860 30 D CB 1.973 42.783 40.800 0.016 0.000 1.548 30 D HN -0.018 nan 8.370 nan 0.000 0.460 31 A N 1.613 124.401 122.820 -0.053 0.000 1.877 31 A HA 0.040 4.359 4.320 -0.001 0.000 0.216 31 A C 2.193 179.686 177.584 -0.152 0.000 1.186 31 A CA 2.352 54.330 52.037 -0.099 0.000 0.620 31 A CB -1.032 17.928 19.000 -0.066 0.000 0.822 31 A HN 0.746 nan 8.150 nan 0.000 0.443 32 A N -0.093 122.660 122.820 -0.112 0.000 1.908 32 A HA 0.097 4.416 4.320 -0.001 0.000 0.218 32 A C 2.516 179.999 177.584 -0.169 0.000 1.181 32 A CA 2.346 54.311 52.037 -0.120 0.000 0.627 32 A CB -1.072 17.883 19.000 -0.076 0.000 0.818 32 A HN 1.111 nan 8.150 nan 0.000 0.445 33 A N -0.319 122.408 122.820 -0.155 0.000 1.933 33 A HA 0.180 4.499 4.320 -0.001 0.000 0.218 33 A C 2.501 179.682 177.584 -0.672 0.000 1.175 33 A CA 2.070 54.001 52.037 -0.176 0.000 0.628 33 A CB -0.976 18.072 19.000 0.080 0.000 0.814 33 A HN 1.050 nan 8.150 nan 0.000 0.444 34 A N 0.088 122.333 122.820 -0.959 0.000 1.877 34 A HA -0.083 4.237 4.320 -0.001 0.000 0.216 34 A C 2.114 179.220 177.584 -0.797 0.000 1.186 34 A CA 1.553 52.670 52.037 -1.533 0.000 0.620 34 A CB -0.639 17.904 19.000 -0.761 0.000 0.822 34 A HN 0.489 nan 8.150 nan 0.000 0.443 35 I N -0.520 119.777 120.570 -0.454 0.000 2.226 35 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 35 I C 2.536 178.511 176.117 -0.237 0.000 1.100 35 I CA 1.899 63.025 61.300 -0.289 0.000 1.374 35 I CB -0.244 37.634 38.000 -0.203 0.000 1.057 35 I HN 0.364 nan 8.210 nan 0.000 0.413 36 K N 0.968 121.231 120.400 -0.228 0.000 2.057 36 K HA -0.136 4.184 4.320 -0.001 0.000 0.207 36 K C 1.859 178.391 176.600 -0.113 0.000 1.049 36 K CA 1.648 57.851 56.287 -0.141 0.000 0.931 36 K CB -0.209 32.230 32.500 -0.102 0.000 0.714 36 K HN 0.398 nan 8.250 nan 0.000 0.440 37 G N 0.836 109.536 108.800 -0.167 0.000 3.126 37 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.224 37 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.224 37 G C 0.987 175.916 174.900 0.049 0.000 1.142 37 G CA -0.069 45.033 45.100 0.005 0.000 0.759 37 G HN 0.380 nan 8.290 nan 0.000 0.550 38 K N 0.722 121.074 120.400 -0.080 0.000 2.113 38 K HA -0.013 4.307 4.320 -0.001 0.000 0.208 38 K C 2.268 178.893 176.600 0.042 0.000 1.047 38 K CA 1.523 57.805 56.287 -0.007 0.000 0.928 38 K CB -0.415 32.030 32.500 -0.092 0.000 0.716 38 K HN 0.098 nan 8.250 nan 0.000 0.446 39 A N 1.020 123.850 122.820 0.017 0.000 2.209 39 A HA 0.032 4.352 4.320 -0.001 0.000 0.212 39 A C 1.632 179.240 177.584 0.040 0.000 1.158 39 A CA 0.988 53.040 52.037 0.025 0.000 0.742 39 A CB -0.223 18.782 19.000 0.009 0.000 0.790 39 A HN 0.353 nan 8.150 nan 0.000 0.472 40 S N -1.164 114.571 115.700 0.058 0.000 2.575 40 S HA 0.140 4.609 4.470 -0.001 0.000 0.215 40 S C 0.091 174.729 174.600 0.064 0.000 0.966 40 S CA -0.102 58.133 58.200 0.059 0.000 0.911 40 S CB -0.399 62.842 63.200 0.068 0.000 0.780 40 S HN 0.603 nan 8.310 nan 0.000 0.514 41 c N 1.329 119.975 118.600 0.078 0.000 2.498 41 c HA 0.522 5.091 4.570 -0.001 0.000 0.316 41 c C 1.767 175.894 174.090 0.062 0.000 1.209 41 c CA -0.849 55.525 56.329 0.075 0.000 1.518 41 c CB 1.221 43.806 42.510 0.126 0.000 2.147 41 c HN 0.547 nan 8.230 nan 0.000 0.483 42 T N -1.710 112.870 114.554 0.044 0.000 3.037 42 T HA 0.128 4.478 4.350 -0.001 0.000 0.252 42 T C 0.519 175.244 174.700 0.042 0.000 1.073 42 T CA 0.493 62.618 62.100 0.041 0.000 1.091 42 T CB -0.013 68.871 68.868 0.028 0.000 0.935 42 T HN 0.820 nan 8.240 nan 0.000 0.488 43 S N 0.523 116.242 115.700 0.033 0.000 2.557 43 S HA 0.746 5.216 4.470 -0.001 0.000 0.291 43 S C -1.046 173.571 174.600 0.030 0.000 1.116 43 S CA -1.001 57.217 58.200 0.031 0.000 0.992 43 S CB 1.415 64.623 63.200 0.013 0.000 1.028 43 S HN 0.354 nan 8.310 nan 0.000 0.484 44 I N 3.037 123.638 120.570 0.052 0.000 2.436 44 I HA 0.449 4.618 4.170 -0.001 0.000 0.289 44 I C -0.885 175.250 176.117 0.030 0.000 1.010 44 I CA -0.841 60.505 61.300 0.077 0.000 1.098 44 I CB 1.763 39.869 38.000 0.176 0.000 1.266 44 I HN 0.615 nan 8.210 nan 0.000 0.434 45 I N 6.927 127.490 120.570 -0.011 0.000 2.321 45 I HA 0.320 4.489 4.170 -0.001 0.000 0.291 45 I C -0.480 175.649 176.117 0.020 0.000 0.998 45 I CA -0.498 60.791 61.300 -0.018 0.000 1.227 45 I CB 1.225 39.204 38.000 -0.034 0.000 1.368 45 I HN 0.315 nan 8.210 nan 0.000 0.466 46 L N 6.939 128.142 121.223 -0.032 0.000 2.272 46 L HA 0.363 4.702 4.340 -0.001 0.000 0.284 46 L C 0.100 176.997 176.870 0.045 0.000 1.045 46 L CA -0.103 54.728 54.840 -0.015 0.000 0.842 46 L CB 0.175 42.096 42.059 -0.230 0.000 1.224 46 L HN 0.622 nan 8.230 nan 0.000 0.430 47 N N 3.004 121.748 118.700 0.074 0.000 2.546 47 N HA 0.235 4.975 4.740 -0.001 0.000 0.238 47 N C 0.829 176.389 175.510 0.084 0.000 0.984 47 N CA 0.128 53.227 53.050 0.082 0.000 0.935 47 N CB 1.054 39.572 38.487 0.051 0.000 1.122 47 N HN 0.831 nan 8.380 nan 0.000 0.510 48 G N 3.666 112.530 108.800 0.107 0.000 2.249 48 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.273 48 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.273 48 G C 0.185 175.112 174.900 0.045 0.000 1.036 48 G CA -0.070 45.078 45.100 0.080 0.000 0.824 48 G HN 0.640 nan 8.290 nan 0.000 0.504 49 I N 0.111 120.709 120.570 0.046 0.000 2.618 49 I HA 0.151 4.320 4.170 -0.001 0.000 0.284 49 I C 0.959 177.030 176.117 -0.076 0.000 1.146 49 I CA -0.251 61.048 61.300 -0.001 0.000 1.425 49 I CB 1.116 39.121 38.000 0.008 0.000 1.383 49 I HN -0.085 nan 8.210 nan 0.000 0.562 50 V N 7.988 127.862 119.914 -0.066 0.000 2.353 50 V HA 0.107 4.227 4.120 -0.001 0.000 0.264 50 V C 0.268 176.310 176.094 -0.088 0.000 1.049 50 V CA -0.590 61.654 62.300 -0.093 0.000 0.896 50 V CB 0.904 32.705 31.823 -0.036 0.000 1.025 50 V HN 0.379 nan 8.190 nan 0.000 0.475 51 V N 8.589 128.410 119.914 -0.155 0.000 2.439 51 V HA 0.187 4.307 4.120 -0.001 0.000 0.271 51 V C -1.919 174.207 176.094 0.054 0.000 1.040 51 V CA -1.594 60.686 62.300 -0.034 0.000 1.002 51 V CB 0.841 32.689 31.823 0.042 0.000 1.000 51 V HN 0.708 nan 8.190 nan 0.000 0.477 52 P HA 0.049 nan 4.420 nan 0.000 0.265 52 P C -0.023 177.275 177.300 -0.004 0.000 1.187 52 P CA 0.162 63.260 63.100 -0.004 0.000 0.766 52 P CB 0.403 32.075 31.700 -0.047 0.000 0.820 53 A N 3.401 126.213 122.820 -0.012 0.000 2.567 53 A HA 0.360 4.679 4.320 -0.001 0.000 0.240 53 A C 1.605 179.004 177.584 -0.309 0.000 1.053 53 A CA 0.778 52.785 52.037 -0.051 0.000 0.755 53 A CB -1.409 17.569 19.000 -0.037 0.000 0.978 53 A HN 0.921 nan 8.150 nan 0.000 0.507 54 G N 1.685 110.107 108.800 -0.631 0.000 2.155 54 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.257 54 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.257 54 G C 0.483 174.380 174.900 -1.671 0.000 0.983 54 G CA 1.380 45.482 45.100 -1.663 0.000 0.676 54 G HN 2.401 nan 8.290 nan 0.000 0.528 55 T N -2.420 111.656 114.554 -0.797 0.000 2.908 55 T HA 0.704 5.054 4.350 -0.001 0.000 0.290 55 T C -0.124 174.626 174.700 0.083 0.000 1.034 55 T CA 0.197 62.076 62.100 -0.368 0.000 1.010 55 T CB 2.401 71.161 68.868 -0.181 0.000 1.068 55 T HN 0.301 nan 8.240 nan 0.000 0.481 56 T N 3.083 117.727 114.554 0.150 0.000 2.845 56 T HA 0.367 4.716 4.350 -0.001 0.000 0.288 56 T C 0.034 174.756 174.700 0.038 0.000 0.980 56 T CA -0.590 61.603 62.100 0.156 0.000 1.071 56 T CB 0.727 69.626 68.868 0.050 0.000 0.941 56 T HN 0.619 nan 8.240 nan 0.000 0.487 57 L N 4.431 125.689 121.223 0.059 0.000 2.505 57 L HA 0.197 4.536 4.340 -0.001 0.000 0.279 57 L C 0.078 176.832 176.870 -0.194 0.000 1.211 57 L CA -0.209 54.613 54.840 -0.030 0.000 1.059 57 L CB -0.801 41.308 42.059 0.083 0.000 1.340 57 L HN 0.489 nan 8.230 nan 0.000 0.447 58 D N 5.144 125.423 120.400 -0.202 0.000 2.441 58 D HA 0.106 4.745 4.640 -0.001 0.000 0.221 58 D C 0.160 176.265 176.300 -0.325 0.000 1.156 58 D CA -0.133 53.720 54.000 -0.244 0.000 0.896 58 D CB 0.572 41.279 40.800 -0.154 0.000 1.028 58 D HN 0.382 nan 8.370 nan 0.000 0.509 59 M N 2.940 122.224 119.600 -0.526 0.000 2.866 59 M HA 0.074 4.554 4.480 -0.001 0.000 0.319 59 M C 0.377 176.452 176.300 -0.374 0.000 1.244 59 M CA -0.217 54.725 55.300 -0.596 0.000 0.974 59 M CB -0.573 31.258 32.600 -1.282 0.000 1.291 59 M HN 0.267 nan 8.290 nan 0.000 0.513 60 T N -2.638 111.786 114.554 -0.217 0.000 2.828 60 T HA 0.538 4.888 4.350 -0.001 0.000 0.290 60 T C 1.216 175.893 174.700 -0.039 0.000 1.019 60 T CA 0.398 62.453 62.100 -0.075 0.000 1.031 60 T CB 1.380 70.223 68.868 -0.041 0.000 1.001 60 T HN 0.692 nan 8.240 nan 0.000 0.531 61 G N 0.918 109.725 108.800 0.011 0.000 2.221 61 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.265 61 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.265 61 G C -0.018 174.894 174.900 0.020 0.000 1.041 61 G CA 0.139 45.248 45.100 0.015 0.000 0.807 61 G HN 0.899 nan 8.290 nan 0.000 0.502 62 L N -0.154 121.095 121.223 0.043 0.000 2.439 62 L HA 0.293 4.633 4.340 -0.001 0.000 0.269 62 L C 1.155 178.060 176.870 0.058 0.000 1.179 62 L CA -0.524 54.350 54.840 0.058 0.000 0.828 62 L CB 0.372 42.495 42.059 0.107 0.000 1.106 62 L HN -0.027 nan 8.230 nan 0.000 0.467 63 K N 1.506 121.937 120.400 0.052 0.000 2.382 63 K HA 0.053 4.373 4.320 -0.001 0.000 0.275 63 K C 0.143 176.775 176.600 0.053 0.000 1.009 63 K CA 0.025 56.340 56.287 0.046 0.000 0.970 63 K CB 0.947 33.471 32.500 0.040 0.000 0.934 63 K HN 0.600 nan 8.250 nan 0.000 0.479 64 S N 0.647 116.375 115.700 0.046 0.000 2.552 64 S HA 0.215 4.684 4.470 -0.001 0.000 0.289 64 S C 1.154 175.780 174.600 0.044 0.000 1.304 64 S CA 1.146 59.374 58.200 0.046 0.000 1.063 64 S CB -0.225 62.997 63.200 0.036 0.000 0.848 64 S HN 0.791 nan 8.310 nan 0.000 0.499 65 G N 3.258 112.086 108.800 0.047 0.000 2.176 65 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.253 65 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.253 65 G C 0.221 175.150 174.900 0.048 0.000 0.979 65 G CA 0.221 45.346 45.100 0.041 0.000 0.641 65 G HN 0.938 nan 8.290 nan 0.000 0.530 66 T N 2.165 116.758 114.554 0.064 0.000 2.870 66 T HA 0.481 4.830 4.350 -0.001 0.000 0.300 66 T C 0.493 175.242 174.700 0.082 0.000 0.989 66 T CA 0.985 63.130 62.100 0.075 0.000 1.139 66 T CB 1.168 70.093 68.868 0.095 0.000 0.920 66 T HN 0.234 nan 8.240 nan 0.000 0.537 67 T N 3.471 118.066 114.554 0.069 0.000 2.795 67 T HA 0.521 4.870 4.350 -0.001 0.000 0.282 67 T C -0.267 174.481 174.700 0.079 0.000 0.980 67 T CA -0.565 61.574 62.100 0.064 0.000 1.012 67 T CB 0.983 69.874 68.868 0.039 0.000 0.936 67 T HN 0.323 nan 8.240 nan 0.000 0.457 68 V N 3.587 123.555 119.914 0.090 0.000 2.487 68 V HA 0.510 4.629 4.120 -0.001 0.000 0.298 68 V C -0.010 176.103 176.094 0.032 0.000 1.028 68 V CA -0.761 61.595 62.300 0.093 0.000 0.860 68 V CB 1.973 33.948 31.823 0.254 0.000 0.991 68 V HN 0.959 nan 8.190 nan 0.000 0.427 69 T N 5.265 119.806 114.554 -0.022 0.000 2.786 69 T HA 0.583 4.933 4.350 -0.001 0.000 0.283 69 T C -0.504 174.147 174.700 -0.081 0.000 0.992 69 T CA -0.186 61.908 62.100 -0.010 0.000 0.954 69 T CB 0.609 69.482 68.868 0.008 0.000 0.934 69 T HN 0.277 nan 8.240 nan 0.000 0.440 70 F N 2.953 122.923 119.950 0.034 0.000 2.467 70 F HA 0.365 4.892 4.527 -0.001 0.000 0.362 70 F C 0.888 176.713 175.800 0.042 0.000 1.090 70 F CA -0.295 57.746 58.000 0.068 0.000 1.202 70 F CB 0.746 39.816 39.000 0.116 0.000 1.113 70 F HN 0.400 nan 8.300 nan 0.000 0.541 71 Q N 2.458 122.407 119.800 0.248 0.000 2.413 71 Q HA 0.599 4.939 4.340 -0.001 0.000 0.276 71 Q C 0.357 176.496 176.000 0.230 0.000 1.099 71 Q CA -0.174 55.755 55.803 0.209 0.000 0.814 71 Q CB 2.184 30.992 28.738 0.115 0.000 1.379 71 Q HN 0.890 nan 8.270 nan 0.000 0.436 72 G N 2.677 111.601 108.800 0.206 0.000 2.564 72 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.273 72 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.273 72 G C -0.821 174.185 174.900 0.175 0.000 1.242 72 G CA 0.254 45.447 45.100 0.155 0.000 0.951 72 G HN 0.670 nan 8.290 nan 0.000 0.564 73 K N 0.501 120.977 120.400 0.126 0.000 2.367 73 K HA 0.574 4.894 4.320 -0.001 0.000 0.263 73 K C -0.346 176.312 176.600 0.097 0.000 1.000 73 K CA -0.212 56.139 56.287 0.107 0.000 0.891 73 K CB 0.735 33.273 32.500 0.064 0.000 1.117 73 K HN 0.530 nan 8.250 nan 0.000 0.443 74 T N 3.113 117.744 114.554 0.129 0.000 2.817 74 T HA 0.231 4.581 4.350 -0.001 0.000 0.293 74 T C -0.064 174.571 174.700 -0.108 0.000 0.964 74 T CA -0.324 61.798 62.100 0.037 0.000 1.085 74 T CB 1.083 70.064 68.868 0.187 0.000 0.921 74 T HN 0.758 nan 8.240 nan 0.000 0.502 75 T N 0.059 114.428 114.554 -0.309 0.000 2.864 75 T HA 0.827 5.177 4.350 -0.001 0.000 0.289 75 T C -1.235 173.080 174.700 -0.641 0.000 1.082 75 T CA -0.891 61.049 62.100 -0.267 0.000 1.009 75 T CB 1.189 70.043 68.868 -0.023 0.000 1.234 75 T HN 0.314 nan 8.240 nan 0.000 0.526 76 F N -0.478 119.573 119.950 0.168 0.000 2.569 76 F HA 0.661 5.187 4.527 -0.001 0.000 0.312 76 F C 0.871 176.794 175.800 0.204 0.000 1.109 76 F CA -0.982 57.139 58.000 0.202 0.000 0.919 76 F CB 1.813 40.977 39.000 0.274 0.000 1.211 76 F HN 1.040 nan 8.300 nan 0.000 0.446 77 G N 0.655 109.637 108.800 0.303 0.000 2.554 77 G HA2 0.119 4.078 3.960 -0.001 0.000 0.238 77 G HA3 0.119 4.078 3.960 -0.001 0.000 0.238 77 G C -1.480 173.610 174.900 0.317 0.000 1.259 77 G CA -0.115 45.120 45.100 0.225 0.000 0.843 77 G HN 0.657 nan 8.290 nan 0.000 0.582 78 Y N 1.333 121.671 120.300 0.063 0.000 2.335 78 Y HA 0.522 5.072 4.550 -0.001 0.000 0.331 78 Y C 0.417 176.341 175.900 0.040 0.000 1.094 78 Y CA -0.137 57.923 58.100 -0.066 0.000 1.253 78 Y CB 0.792 39.035 38.460 -0.361 0.000 1.203 78 Y HN 0.511 nan 8.280 nan 0.000 0.508 79 K N 4.383 124.519 120.400 -0.439 0.000 2.568 79 K HA 0.232 4.551 4.320 -0.001 0.000 0.273 79 K C -1.525 175.016 176.600 -0.098 0.000 0.951 79 K CA -0.699 55.371 56.287 -0.362 0.000 0.854 79 K CB 1.528 33.914 32.500 -0.191 0.000 1.424 79 K HN 0.727 nan 8.250 nan 0.000 0.427 80 E N 4.061 124.219 120.200 -0.070 0.000 2.070 80 E HA 0.134 4.484 4.350 -0.001 0.000 0.282 80 E C -0.835 175.967 176.600 0.336 0.000 1.104 80 E CA -0.073 56.458 56.400 0.219 0.000 0.876 80 E CB 0.440 30.226 29.700 0.143 0.000 1.055 80 E HN 0.383 nan 8.360 nan 0.000 0.401 81 W N 2.145 123.462 121.300 0.028 0.000 2.937 81 W HA 0.255 4.914 4.660 -0.001 0.000 0.360 81 W C -0.485 175.991 176.519 -0.071 0.000 1.215 81 W CA -0.778 56.553 57.345 -0.023 0.000 1.183 81 W CB 0.251 29.690 29.460 -0.035 0.000 1.458 81 W HN 0.264 nan 8.180 nan 0.000 0.574 82 E N 0.925 120.956 120.200 -0.281 0.000 2.474 82 E HA 0.353 4.702 4.350 -0.001 0.000 0.194 82 E C 1.166 177.252 176.600 -0.857 0.000 1.041 82 E CA 0.764 56.892 56.400 -0.453 0.000 0.874 82 E CB 0.479 30.074 29.700 -0.175 0.000 0.914 82 E HN 0.754 nan 8.360 nan 0.000 0.498 83 G N 2.439 110.182 108.800 -1.762 0.000 2.632 83 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.224 83 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.224 83 G C -2.691 171.571 174.900 -1.064 0.000 1.341 83 G CA -0.645 43.331 45.100 -1.873 0.000 0.880 83 G HN 0.037 nan 8.290 nan 0.000 0.566 84 P HA 0.485 nan 4.420 nan 0.000 0.281 84 P C 1.203 178.122 177.300 -0.635 0.000 1.264 84 P CA -0.705 61.765 63.100 -1.050 0.000 0.824 84 P CB 0.906 31.669 31.700 -1.563 0.000 1.092 85 L N 0.050 120.952 121.223 -0.535 0.000 2.156 85 L HA 0.102 4.442 4.340 -0.001 0.000 0.208 85 L C 1.009 177.828 176.870 -0.084 0.000 1.095 85 L CA 1.271 55.963 54.840 -0.248 0.000 0.770 85 L CB -0.273 41.414 42.059 -0.620 0.000 0.914 85 L HN 0.301 nan 8.230 nan 0.000 0.439 86 I N -1.696 118.663 120.570 -0.352 0.000 2.656 86 I HA 0.250 4.419 4.170 -0.001 0.000 0.292 86 I C -0.717 175.038 176.117 -0.603 0.000 1.144 86 I CA -0.269 60.801 61.300 -0.383 0.000 1.038 86 I CB 2.340 40.101 38.000 -0.399 0.000 1.244 86 I HN -0.250 nan 8.210 nan 0.000 0.420 87 S N 4.828 120.209 115.700 -0.533 0.000 2.547 87 S HA 0.788 5.258 4.470 -0.001 0.000 0.281 87 S C -1.511 172.817 174.600 -0.453 0.000 1.118 87 S CA -0.303 57.642 58.200 -0.424 0.000 0.947 87 S CB 1.068 64.105 63.200 -0.273 0.000 1.053 87 S HN 0.374 nan 8.310 nan 0.000 0.482 88 F N 2.221 122.045 119.950 -0.210 0.000 2.565 88 F HA 0.702 5.229 4.527 -0.001 0.000 0.313 88 F C 0.308 176.139 175.800 0.051 0.000 1.091 88 F CA -0.201 57.772 58.000 -0.046 0.000 0.915 88 F CB 2.446 41.475 39.000 0.048 0.000 1.208 88 F HN 0.629 nan 8.300 nan 0.000 0.453 89 S N 1.521 117.366 115.700 0.242 0.000 2.570 89 S HA 0.987 5.456 4.470 -0.001 0.000 0.270 89 S C -0.707 173.993 174.600 0.167 0.000 1.149 89 S CA -0.218 58.099 58.200 0.195 0.000 0.837 89 S CB 1.938 65.219 63.200 0.135 0.000 1.124 89 S HN 1.646 nan 8.310 nan 0.000 0.465 90 G N 0.340 109.223 108.800 0.139 0.000 2.369 90 G HA2 0.396 4.355 3.960 -0.001 0.000 0.295 90 G HA3 0.396 4.355 3.960 -0.001 0.000 0.295 90 G C -1.213 173.746 174.900 0.098 0.000 1.298 90 G CA -0.296 44.869 45.100 0.109 0.000 0.940 90 G HN 1.038 nan 8.290 nan 0.000 0.536 91 T N 0.729 115.329 114.554 0.078 0.000 2.856 91 T HA 0.554 4.904 4.350 -0.001 0.000 0.283 91 T C 0.542 175.278 174.700 0.061 0.000 1.008 91 T CA 0.373 62.511 62.100 0.063 0.000 0.997 91 T CB 1.371 70.267 68.868 0.048 0.000 0.992 91 T HN 1.495 nan 8.240 nan 0.000 0.454 92 N N 1.818 120.550 118.700 0.054 0.000 2.740 92 N HA -0.147 4.592 4.740 -0.001 0.000 0.248 92 N C -0.707 174.837 175.510 0.058 0.000 1.062 92 N CA 0.275 53.354 53.050 0.047 0.000 0.704 92 N CB -1.191 37.317 38.487 0.036 0.000 0.968 92 N HN 0.462 nan 8.380 nan 0.000 0.547 93 I N 0.398 121.012 120.570 0.074 0.000 2.396 93 I HA 0.293 4.462 4.170 -0.001 0.000 0.292 93 I C 0.485 176.640 176.117 0.063 0.000 0.999 93 I CA -0.278 61.075 61.300 0.087 0.000 1.310 93 I CB 1.221 39.301 38.000 0.132 0.000 1.404 93 I HN 0.106 nan 8.210 nan 0.000 0.496 94 N N 7.040 125.772 118.700 0.053 0.000 2.407 94 N HA 0.521 5.261 4.740 -0.001 0.000 0.277 94 N C -0.822 174.701 175.510 0.022 0.000 0.995 94 N CA -0.355 52.716 53.050 0.035 0.000 0.903 94 N CB 2.615 41.120 38.487 0.028 0.000 1.218 94 N HN 0.425 nan 8.380 nan 0.000 0.487 95 I N 2.740 123.307 120.570 -0.004 0.000 2.382 95 I HA 0.324 4.494 4.170 -0.001 0.000 0.286 95 I C 0.097 176.245 176.117 0.051 0.000 1.002 95 I CA -0.621 60.663 61.300 -0.027 0.000 1.135 95 I CB 1.022 38.892 38.000 -0.217 0.000 1.288 95 I HN 0.494 nan 8.210 nan 0.000 0.448 96 N N 3.719 122.475 118.700 0.094 0.000 3.157 96 N HA 0.765 5.505 4.740 -0.001 0.000 0.291 96 N C -0.888 174.650 175.510 0.046 0.000 1.515 96 N CA -0.927 52.163 53.050 0.067 0.000 0.807 96 N CB 2.453 40.957 38.487 0.029 0.000 1.672 96 N HN 0.505 nan 8.380 nan 0.000 0.592 97 G N -0.966 107.752 108.800 -0.137 0.000 2.591 97 G HA2 0.649 4.609 3.960 -0.001 0.000 0.306 97 G HA3 0.649 4.609 3.960 -0.001 0.000 0.306 97 G C -0.867 173.897 174.900 -0.227 0.000 1.334 97 G CA -0.678 44.083 45.100 -0.565 0.000 0.981 97 G HN 0.735 nan 8.290 nan 0.000 0.491 98 A N 1.217 123.989 122.820 -0.080 0.000 2.366 98 A HA 0.637 4.956 4.320 -0.001 0.000 0.249 98 A C 1.138 178.858 177.584 0.227 0.000 1.084 98 A CA 0.140 52.230 52.037 0.088 0.000 0.794 98 A CB 0.457 19.515 19.000 0.097 0.000 1.034 98 A HN 1.485 nan 8.150 nan 0.000 0.491 99 S N 0.058 115.853 115.700 0.158 0.000 2.626 99 S HA 0.355 4.825 4.470 -0.001 0.000 0.303 99 S C 1.483 176.177 174.600 0.156 0.000 1.256 99 S CA 1.297 59.586 58.200 0.148 0.000 1.069 99 S CB -0.587 62.667 63.200 0.089 0.000 0.807 99 S HN 2.478 nan 8.310 nan 0.000 0.500 100 G N 3.413 112.294 108.800 0.134 0.000 2.179 100 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.260 100 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.260 100 G C 0.196 175.144 174.900 0.081 0.000 0.977 100 G CA 0.513 45.662 45.100 0.081 0.000 0.641 100 G HN 1.307 nan 8.290 nan 0.000 0.533 101 H N 0.973 120.098 119.070 0.092 0.000 2.757 101 H HA 0.649 5.204 4.556 -0.001 0.000 0.370 101 H C 0.173 175.563 175.328 0.104 0.000 1.172 101 H CA 0.856 56.975 56.048 0.119 0.000 1.426 101 H CB 1.246 31.111 29.762 0.171 0.000 1.438 101 H HN 0.908 nan 8.280 nan 0.000 0.612 102 S N 1.992 117.638 115.700 -0.090 0.000 2.550 102 S HA 0.532 5.001 4.470 -0.001 0.000 0.270 102 S C -0.849 173.807 174.600 0.093 0.000 1.145 102 S CA -1.071 57.047 58.200 -0.137 0.000 0.852 102 S CB 1.139 64.292 63.200 -0.079 0.000 1.119 102 S HN 0.622 nan 8.310 nan 0.000 0.465 103 I N 2.061 122.685 120.570 0.090 0.000 2.405 103 I HA 0.370 4.539 4.170 -0.001 0.000 0.280 103 I C -1.066 175.119 176.117 0.112 0.000 1.027 103 I CA -0.291 61.114 61.300 0.175 0.000 1.161 103 I CB 1.263 39.410 38.000 0.245 0.000 1.300 103 I HN 0.627 nan 8.210 nan 0.000 0.463 104 D N 5.403 125.892 120.400 0.149 0.000 2.427 104 D HA 0.258 4.898 4.640 -0.001 0.000 0.226 104 D C 0.467 176.896 176.300 0.215 0.000 1.076 104 D CA -0.431 53.630 54.000 0.101 0.000 0.849 104 D CB 1.433 42.274 40.800 0.068 0.000 1.052 104 D HN 0.499 nan 8.370 nan 0.000 0.515 105 C N 2.593 121.965 119.300 0.119 0.000 2.562 105 C HA 0.065 4.525 4.460 -0.001 0.000 0.266 105 C C 1.082 176.183 174.990 0.184 0.000 1.382 105 C CA -0.155 58.959 59.018 0.160 0.000 1.742 105 C CB -1.427 26.176 27.740 -0.229 0.000 1.812 105 C HN 0.721 nan 8.230 nan 0.000 0.559 106 Q N -0.278 119.563 119.800 0.068 0.000 2.435 106 Q HA -0.202 4.137 4.340 -0.001 0.000 0.312 106 Q C 1.250 177.196 176.000 -0.090 0.000 1.333 106 Q CA 0.234 56.030 55.803 -0.011 0.000 0.883 106 Q CB -1.420 27.349 28.738 0.052 0.000 1.170 106 Q HN 0.822 nan 8.270 nan 0.000 0.443 107 G N 0.280 108.868 108.800 -0.354 0.000 2.470 107 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.220 107 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.220 107 G C 1.345 175.401 174.900 -1.406 0.000 1.121 107 G CA 0.792 45.487 45.100 -0.675 0.000 0.766 107 G HN 0.665 nan 8.290 nan 0.000 0.553 108 S N 0.656 115.487 115.700 -1.448 0.000 2.440 108 S HA -0.135 4.335 4.470 -0.001 0.000 0.238 108 S C 2.170 176.593 174.600 -0.296 0.000 1.010 108 S CA 1.067 58.825 58.200 -0.737 0.000 0.972 108 S CB -0.347 62.687 63.200 -0.277 0.000 0.774 108 S HN 0.514 nan 8.310 nan 0.000 0.501 109 R N -0.327 119.991 120.500 -0.303 0.000 2.120 109 R HA 0.017 4.357 4.340 -0.001 0.000 0.234 109 R C 1.889 178.007 176.300 -0.304 0.000 1.123 109 R CA 1.706 57.555 56.100 -0.420 0.000 0.975 109 R CB -0.195 29.699 30.300 -0.677 0.000 0.866 109 R HN 0.610 nan 8.270 nan 0.000 0.446 110 W N -0.853 120.434 121.300 -0.021 0.000 2.699 110 W HA 0.080 4.739 4.660 -0.001 0.000 0.265 110 W C 0.096 176.723 176.519 0.180 0.000 1.210 110 W CA -0.793 56.638 57.345 0.144 0.000 1.414 110 W CB -0.216 29.322 29.460 0.131 0.000 1.043 110 W HN -0.016 nan 8.180 nan 0.000 0.599 111 W N 3.787 125.272 121.300 0.309 0.000 2.435 111 W HA 0.011 4.671 4.660 -0.001 0.000 0.337 111 W C 0.537 177.130 176.519 0.123 0.000 1.300 111 W CA 0.350 57.804 57.345 0.181 0.000 1.298 111 W CB -0.376 29.162 29.460 0.129 0.000 1.217 111 W HN 0.150 nan 8.180 nan 0.000 0.565 112 D N -1.164 119.426 120.400 0.316 0.000 2.672 112 D HA 0.069 4.708 4.640 -0.001 0.000 0.287 112 D C 0.467 176.818 176.300 0.086 0.000 1.559 112 D CA -0.143 53.962 54.000 0.175 0.000 0.796 112 D CB -0.229 40.663 40.800 0.154 0.000 1.181 112 D HN 0.173 nan 8.370 nan 0.000 0.458 113 S N -0.479 115.257 115.700 0.061 0.000 2.929 113 S HA -0.199 4.270 4.470 -0.001 0.000 0.271 113 S C 1.162 175.609 174.600 -0.255 0.000 1.295 113 S CA 1.242 59.402 58.200 -0.066 0.000 1.277 113 S CB -0.920 62.241 63.200 -0.065 0.000 1.557 113 S HN 0.441 nan 8.310 nan 0.000 0.666 114 K N 0.882 121.217 120.400 -0.108 0.000 2.380 114 K HA 0.392 4.711 4.320 -0.001 0.000 0.198 114 K C 1.647 178.282 176.600 0.058 0.000 1.070 114 K CA 0.715 56.924 56.287 -0.130 0.000 1.040 114 K CB 0.260 32.749 32.500 -0.018 0.000 0.903 114 K HN 0.569 nan 8.250 nan 0.000 0.549 115 G N 2.336 111.246 108.800 0.182 0.000 2.611 115 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.301 115 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.301 115 G C 0.580 175.574 174.900 0.156 0.000 1.233 115 G CA 1.060 46.306 45.100 0.244 0.000 0.993 115 G HN 0.333 nan 8.290 nan 0.000 0.553 116 S N -0.049 115.728 115.700 0.128 0.000 2.614 116 S HA 0.327 4.797 4.470 -0.001 0.000 0.230 116 S C 0.694 175.343 174.600 0.082 0.000 0.952 116 S CA 0.709 58.953 58.200 0.072 0.000 0.949 116 S CB 0.114 63.332 63.200 0.029 0.000 0.786 116 S HN 0.610 nan 8.310 nan 0.000 0.478 117 N N 1.045 119.810 118.700 0.108 0.000 2.351 117 N HA 0.546 5.286 4.740 -0.001 0.000 0.254 117 N C 0.204 175.753 175.510 0.065 0.000 1.241 117 N CA 0.026 53.130 53.050 0.090 0.000 0.883 117 N CB 1.444 40.001 38.487 0.117 0.000 1.202 117 N HN 0.536 nan 8.380 nan 0.000 0.512 118 G N -1.458 107.381 108.800 0.066 0.000 2.369 118 G HA2 0.401 4.361 3.960 -0.001 0.000 0.293 118 G HA3 0.401 4.361 3.960 -0.001 0.000 0.293 118 G C 0.059 175.002 174.900 0.072 0.000 1.301 118 G CA -0.296 44.837 45.100 0.056 0.000 0.913 118 G HN 0.465 nan 8.290 nan 0.000 0.540 119 G N -0.366 108.475 108.800 0.068 0.000 2.564 119 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.273 119 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.273 119 G C 0.394 175.365 174.900 0.119 0.000 1.242 119 G CA 0.831 45.985 45.100 0.090 0.000 0.951 119 G HN 1.251 nan 8.290 nan 0.000 0.564 120 K N 0.612 121.112 120.400 0.166 0.000 2.414 120 K HA 0.393 4.713 4.320 -0.001 0.000 0.272 120 K C 0.468 177.193 176.600 0.207 0.000 0.993 120 K CA 0.645 57.063 56.287 0.218 0.000 0.964 120 K CB 0.252 32.946 32.500 0.323 0.000 0.925 120 K HN 0.477 nan 8.250 nan 0.000 0.487 121 T N 3.582 118.251 114.554 0.192 0.000 2.832 121 T HA 0.153 4.502 4.350 -0.001 0.000 0.296 121 T C -0.257 174.528 174.700 0.141 0.000 0.968 121 T CA -0.269 61.911 62.100 0.133 0.000 1.107 121 T CB 0.341 69.273 68.868 0.107 0.000 0.916 121 T HN 0.317 nan 8.240 nan 0.000 0.517 122 K N 4.350 124.726 120.400 -0.040 0.000 2.397 122 K HA 0.433 4.753 4.320 -0.001 0.000 0.253 122 K C -2.755 173.532 176.600 -0.522 0.000 0.932 122 K CA -2.188 53.898 56.287 -0.336 0.000 0.795 122 K CB 2.072 34.447 32.500 -0.209 0.000 1.159 122 K HN 0.295 nan 8.250 nan 0.000 0.424 123 P HA 0.113 nan 4.420 nan 0.000 0.280 123 P C -0.883 176.015 177.300 -0.670 0.000 1.244 123 P CA -0.408 62.139 63.100 -0.923 0.000 0.784 123 P CB 0.770 31.717 31.700 -1.256 0.000 0.913 124 K N 2.223 122.301 120.400 -0.537 0.000 2.355 124 K HA 0.030 4.349 4.320 -0.001 0.000 0.270 124 K C 0.754 177.126 176.600 -0.380 0.000 1.003 124 K CA 0.018 56.109 56.287 -0.326 0.000 0.957 124 K CB 0.219 32.641 32.500 -0.130 0.000 0.939 124 K HN 0.406 nan 8.250 nan 0.000 0.482 125 F N 2.624 122.346 119.950 -0.380 0.000 2.092 125 F HA 0.096 4.623 4.527 -0.001 0.000 0.286 125 F C 0.258 175.878 175.800 -0.300 0.000 1.116 125 F CA 0.698 58.451 58.000 -0.413 0.000 1.185 125 F CB 0.105 38.875 39.000 -0.385 0.000 1.034 125 F HN 0.383 nan 8.300 nan 0.000 0.479 126 F N 1.059 120.491 119.950 -0.863 0.000 2.553 126 F HA 0.358 4.884 4.527 -0.001 0.000 0.335 126 F C -1.738 173.957 175.800 -0.175 0.000 1.148 126 F CA -1.341 56.137 58.000 -0.871 0.000 0.963 126 F CB 0.493 38.567 39.000 -1.543 0.000 1.217 126 F HN -0.148 nan 8.300 nan 0.000 0.441 127 Y N 5.002 125.094 120.300 -0.346 0.000 2.535 127 Y HA 0.495 5.044 4.550 -0.001 0.000 0.349 127 Y C 0.444 176.320 175.900 -0.040 0.000 0.992 127 Y CA -1.458 56.401 58.100 -0.403 0.000 1.248 127 Y CB 0.799 38.767 38.460 -0.820 0.000 1.124 127 Y HN 0.664 nan 8.280 nan 0.000 0.520 128 A N 5.521 128.668 122.820 0.545 0.000 3.015 128 A HA 0.305 4.624 4.320 -0.001 0.000 0.293 128 A C -0.366 177.527 177.584 0.515 0.000 1.572 128 A CA -0.295 52.095 52.037 0.588 0.000 1.274 128 A CB -0.866 18.501 19.000 0.611 0.000 1.156 128 A HN 0.846 nan 8.150 nan 0.000 0.562 129 H N 0.280 119.467 119.070 0.194 0.000 2.495 129 H HA 0.308 4.864 4.556 -0.001 0.000 0.348 129 H C 0.300 175.688 175.328 0.099 0.000 1.113 129 H CA -0.627 55.476 56.048 0.092 0.000 1.195 129 H CB 1.394 31.174 29.762 0.030 0.000 1.521 129 H HN 0.668 nan 8.280 nan 0.000 0.509 130 S N 1.881 117.675 115.700 0.157 0.000 3.682 130 S HA -0.179 4.290 4.470 -0.001 0.000 0.354 130 S C -0.084 174.592 174.600 0.126 0.000 1.034 130 S CA 0.155 58.421 58.200 0.110 0.000 1.084 130 S CB -1.231 62.029 63.200 0.101 0.000 0.903 130 S HN 0.431 nan 8.310 nan 0.000 0.470 131 L N 0.858 122.165 121.223 0.139 0.000 2.275 131 L HA 0.488 4.827 4.340 -0.001 0.000 0.288 131 L C 0.271 177.196 176.870 0.092 0.000 1.046 131 L CA -0.208 54.713 54.840 0.135 0.000 0.805 131 L CB 1.234 43.395 42.059 0.170 0.000 1.193 131 L HN 0.074 nan 8.230 nan 0.000 0.426 132 K N 1.784 122.230 120.400 0.078 0.000 2.345 132 K HA 0.403 4.723 4.320 -0.001 0.000 0.255 132 K C -0.068 176.562 176.600 0.051 0.000 0.934 132 K CA -0.613 55.707 56.287 0.055 0.000 0.801 132 K CB 1.843 34.370 32.500 0.046 0.000 1.137 132 K HN 0.458 nan 8.250 nan 0.000 0.424 133 S N 0.979 116.702 115.700 0.039 0.000 3.447 133 S HA -0.161 4.308 4.470 -0.001 0.000 0.371 133 S C -0.440 174.186 174.600 0.044 0.000 0.951 133 S CA 0.644 58.864 58.200 0.033 0.000 1.269 133 S CB -1.269 61.945 63.200 0.024 0.000 0.919 133 S HN 0.630 nan 8.310 nan 0.000 0.516 134 S N 1.278 117.010 115.700 0.055 0.000 2.671 134 S HA 0.742 5.212 4.470 -0.001 0.000 0.299 134 S C -0.224 174.418 174.600 0.070 0.000 1.116 134 S CA -1.017 57.222 58.200 0.065 0.000 0.912 134 S CB 1.358 64.608 63.200 0.083 0.000 1.130 134 S HN 0.496 nan 8.310 nan 0.000 0.501 135 N N 0.638 119.380 118.700 0.071 0.000 2.242 135 N HA 0.539 5.279 4.740 -0.001 0.000 0.292 135 N C -1.599 173.947 175.510 0.061 0.000 1.125 135 N CA -0.395 52.712 53.050 0.096 0.000 0.783 135 N CB 1.963 40.531 38.487 0.135 0.000 1.558 135 N HN 0.419 nan 8.380 nan 0.000 0.472 136 I N 1.479 122.078 120.570 0.048 0.000 2.436 136 I HA 0.355 4.525 4.170 -0.001 0.000 0.289 136 I C -0.504 175.636 176.117 0.039 0.000 1.010 136 I CA -0.457 60.839 61.300 -0.007 0.000 1.098 136 I CB 1.539 39.468 38.000 -0.118 0.000 1.266 136 I HN 0.165 nan 8.210 nan 0.000 0.434 137 K N 3.990 124.421 120.400 0.052 0.000 2.507 137 K HA 0.542 4.862 4.320 -0.001 0.000 0.251 137 K C 0.398 177.042 176.600 0.073 0.000 0.943 137 K CA -0.617 55.721 56.287 0.085 0.000 0.794 137 K CB 2.091 34.635 32.500 0.073 0.000 1.188 137 K HN 0.843 nan 8.250 nan 0.000 0.428 138 G N 2.098 110.951 108.800 0.089 0.000 2.155 138 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.257 138 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.257 138 G C 0.138 175.172 174.900 0.223 0.000 0.983 138 G CA -0.093 45.085 45.100 0.129 0.000 0.676 138 G HN 0.473 nan 8.290 nan 0.000 0.528 139 L N 0.356 121.693 121.223 0.190 0.000 2.540 139 L HA 0.158 4.498 4.340 -0.001 0.000 0.276 139 L C 0.670 177.718 176.870 0.297 0.000 1.212 139 L CA -0.043 54.990 54.840 0.322 0.000 0.893 139 L CB 0.418 42.613 42.059 0.227 0.000 1.138 139 L HN 0.232 nan 8.230 nan 0.000 0.491 140 N N 3.336 122.213 118.700 0.295 0.000 2.546 140 N HA 0.345 5.084 4.740 -0.001 0.000 0.238 140 N C -1.178 174.336 175.510 0.007 0.000 0.984 140 N CA -0.336 52.717 53.050 0.005 0.000 0.935 140 N CB 1.105 39.407 38.487 -0.309 0.000 1.122 140 N HN 0.240 nan 8.380 nan 0.000 0.510 141 V N 4.390 124.327 119.914 0.038 0.000 2.459 141 V HA 0.541 4.661 4.120 -0.001 0.000 0.295 141 V C -0.151 175.889 176.094 -0.089 0.000 1.029 141 V CA -0.715 61.559 62.300 -0.045 0.000 0.874 141 V CB 1.367 33.164 31.823 -0.043 0.000 0.985 141 V HN 0.456 nan 8.190 nan 0.000 0.438 142 L N 4.296 125.446 121.223 -0.122 0.000 2.386 142 L HA 0.618 4.958 4.340 -0.001 0.000 0.271 142 L C 0.059 176.885 176.870 -0.074 0.000 0.993 142 L CA -0.828 53.977 54.840 -0.058 0.000 0.819 142 L CB 1.838 43.888 42.059 -0.014 0.000 1.294 142 L HN 0.628 nan 8.230 nan 0.000 0.414 143 N N 0.836 119.559 118.700 0.038 0.000 2.696 143 N HA -0.150 4.590 4.740 -0.001 0.000 0.256 143 N C -0.012 175.508 175.510 0.016 0.000 1.031 143 N CA 1.158 54.305 53.050 0.161 0.000 0.730 143 N CB -1.103 37.401 38.487 0.029 0.000 0.894 143 N HN 0.921 nan 8.380 nan 0.000 0.544 144 T N -2.674 111.855 114.554 -0.041 0.000 2.928 144 T HA 0.237 4.587 4.350 -0.001 0.000 0.305 144 T C -1.134 173.596 174.700 0.050 0.000 1.035 144 T CA -1.181 60.806 62.100 -0.188 0.000 1.145 144 T CB 1.584 70.284 68.868 -0.280 0.000 0.963 144 T HN -0.074 nan 8.240 nan 0.000 0.545 145 P HA -0.053 nan 4.420 nan 0.000 0.215 145 P C 1.050 178.430 177.300 0.133 0.000 1.157 145 P CA 1.229 64.238 63.100 -0.151 0.000 0.868 145 P CB -0.041 31.134 31.700 -0.875 0.000 0.788 146 V N -5.729 114.154 119.914 -0.052 0.000 6.890 146 V HA 0.344 4.463 4.120 -0.001 0.000 0.285 146 V C -0.482 175.580 176.094 -0.054 0.000 1.685 146 V CA -0.861 61.426 62.300 -0.022 0.000 0.613 146 V CB -0.822 30.964 31.823 -0.062 0.000 1.612 146 V HN -0.339 nan 8.190 nan 0.000 0.363 147 Q N 0.920 120.683 119.800 -0.062 0.000 2.349 147 Q HA 0.591 4.930 4.340 -0.001 0.000 0.287 147 Q C 0.699 176.687 176.000 -0.019 0.000 1.044 147 Q CA 0.847 56.625 55.803 -0.042 0.000 0.918 147 Q CB 0.991 29.722 28.738 -0.012 0.000 1.242 147 Q HN 0.834 nan 8.270 nan 0.000 0.405 148 A N 2.670 125.478 122.820 -0.020 0.000 1.991 148 A HA 0.188 4.508 4.320 -0.001 0.000 0.217 148 A C -0.254 177.303 177.584 -0.045 0.000 1.487 148 A CA 0.397 52.441 52.037 0.011 0.000 0.603 148 A CB -0.072 18.897 19.000 -0.052 0.000 1.112 148 A HN 0.630 nan 8.150 nan 0.000 0.492 149 F N 0.673 120.642 119.950 0.033 0.000 2.405 149 F HA 0.481 5.007 4.527 -0.001 0.000 0.355 149 F C 0.713 176.608 175.800 0.158 0.000 1.121 149 F CA -0.112 57.948 58.000 0.099 0.000 1.112 149 F CB 1.583 40.606 39.000 0.039 0.000 1.126 149 F HN 0.120 nan 8.300 nan 0.000 0.481 150 S N 5.565 121.477 115.700 0.354 0.000 2.422 150 S HA 0.630 5.100 4.470 -0.001 0.000 0.308 150 S C -0.624 174.202 174.600 0.376 0.000 1.097 150 S CA -0.531 57.845 58.200 0.294 0.000 1.099 150 S CB -0.042 63.282 63.200 0.206 0.000 0.976 150 S HN 0.510 nan 8.310 nan 0.000 0.471 151 I N 5.764 126.488 120.570 0.258 0.000 2.330 151 I HA 0.449 4.618 4.170 -0.001 0.000 0.289 151 I C 0.089 176.214 176.117 0.013 0.000 1.001 151 I CA -0.527 60.895 61.300 0.204 0.000 1.193 151 I CB 1.178 39.279 38.000 0.170 0.000 1.345 151 I HN 0.578 nan 8.210 nan 0.000 0.461 152 N N 3.579 122.209 118.700 -0.116 0.000 2.324 152 N HA 0.149 4.889 4.740 -0.001 0.000 0.285 152 N C -0.418 174.955 175.510 -0.228 0.000 1.076 152 N CA -0.226 52.624 53.050 -0.333 0.000 0.864 152 N CB 2.189 40.188 38.487 -0.813 0.000 1.632 152 N HN 0.527 nan 8.380 nan 0.000 0.478 153 S N -0.463 115.152 115.700 -0.143 0.000 3.581 153 S HA -0.197 4.273 4.470 -0.001 0.000 0.354 153 S C 0.001 174.594 174.600 -0.011 0.000 1.059 153 S CA 0.903 59.062 58.200 -0.068 0.000 1.060 153 S CB -1.514 61.645 63.200 -0.069 0.000 0.908 153 S HN 0.804 nan 8.310 nan 0.000 0.475 154 A N 0.657 123.477 122.820 0.001 0.000 2.310 154 A HA 0.674 4.994 4.320 -0.001 0.000 0.299 154 A C 0.458 178.054 177.584 0.019 0.000 1.147 154 A CA -0.238 51.819 52.037 0.034 0.000 0.818 154 A CB 0.777 19.808 19.000 0.052 0.000 1.096 154 A HN 0.335 nan 8.150 nan 0.000 0.495 155 T N 1.944 116.514 114.554 0.027 0.000 2.963 155 T HA 0.525 4.875 4.350 -0.001 0.000 0.328 155 T C -0.769 173.944 174.700 0.020 0.000 1.048 155 T CA 0.243 62.353 62.100 0.018 0.000 1.033 155 T CB 0.483 69.361 68.868 0.016 0.000 1.010 155 T HN 1.076 nan 8.240 nan 0.000 0.469 156 T N 2.686 117.248 114.554 0.014 0.000 2.995 156 T HA -0.147 4.203 4.350 -0.001 0.000 0.456 156 T C -0.593 174.122 174.700 0.024 0.000 0.777 156 T CA -0.065 62.044 62.100 0.014 0.000 2.404 156 T CB -1.142 67.731 68.868 0.008 0.000 1.682 156 T HN 0.547 nan 8.240 nan 0.000 0.624 157 L N 2.516 123.752 121.223 0.021 0.000 2.376 157 L HA 0.769 5.109 4.340 -0.001 0.000 0.275 157 L C 0.291 177.156 176.870 -0.009 0.000 0.987 157 L CA 0.062 54.914 54.840 0.021 0.000 0.828 157 L CB 1.605 43.681 42.059 0.027 0.000 1.249 157 L HN 0.545 nan 8.230 nan 0.000 0.409 158 G N 4.023 112.830 108.800 0.012 0.000 2.348 158 G HA2 0.582 4.541 3.960 -0.001 0.000 0.312 158 G HA3 0.582 4.541 3.960 -0.001 0.000 0.312 158 G C -1.368 173.408 174.900 -0.207 0.000 1.126 158 G CA -0.430 44.619 45.100 -0.085 0.000 0.865 158 G HN 0.498 nan 8.290 nan 0.000 0.474 159 V N 2.987 122.583 119.914 -0.531 0.000 2.398 159 V HA 0.298 4.417 4.120 -0.001 0.000 0.282 159 V C -1.316 174.441 176.094 -0.562 0.000 1.014 159 V CA -0.765 61.272 62.300 -0.439 0.000 0.838 159 V CB 0.225 31.761 31.823 -0.479 0.000 1.018 159 V HN 0.674 nan 8.190 nan 0.000 0.432 160 Y N 2.096 122.306 120.300 -0.150 0.000 2.352 160 Y HA 0.490 5.039 4.550 -0.001 0.000 0.339 160 Y C 0.777 176.618 175.900 -0.099 0.000 0.992 160 Y CA -0.879 57.149 58.100 -0.120 0.000 1.100 160 Y CB 1.493 39.917 38.460 -0.060 0.000 1.192 160 Y HN 0.706 nan 8.280 nan 0.000 0.458 161 D N 0.506 120.930 120.400 0.040 0.000 2.837 161 D HA -0.155 4.484 4.640 -0.001 0.000 0.230 161 D C -0.710 175.615 176.300 0.042 0.000 1.152 161 D CA 0.485 54.507 54.000 0.037 0.000 0.736 161 D CB -1.325 39.516 40.800 0.068 0.000 1.084 161 D HN 0.178 nan 8.370 nan 0.000 0.429 162 V N 0.874 120.797 119.914 0.015 0.000 2.555 162 V HA 0.174 4.294 4.120 -0.001 0.000 0.286 162 V C 1.212 177.365 176.094 0.099 0.000 1.044 162 V CA -0.122 62.208 62.300 0.051 0.000 1.026 162 V CB 1.196 33.009 31.823 -0.018 0.000 0.981 162 V HN 0.079 nan 8.190 nan 0.000 0.480 163 I N 6.275 126.906 120.570 0.102 0.000 2.354 163 I HA 0.462 4.632 4.170 -0.001 0.000 0.292 163 I C -0.416 175.756 176.117 0.091 0.000 0.989 163 I CA -0.217 61.134 61.300 0.086 0.000 1.188 163 I CB 1.391 39.425 38.000 0.056 0.000 1.342 163 I HN 0.429 nan 8.210 nan 0.000 0.457 164 I N 5.557 126.169 120.570 0.069 0.000 2.411 164 I HA 0.228 4.398 4.170 -0.001 0.000 0.284 164 I C -0.769 175.354 176.117 0.010 0.000 1.012 164 I CA -0.296 61.022 61.300 0.030 0.000 1.119 164 I CB 1.483 39.480 38.000 -0.005 0.000 1.261 164 I HN 0.456 nan 8.210 nan 0.000 0.448 165 D N 5.857 126.259 120.400 0.003 0.000 2.472 165 D HA 0.244 4.883 4.640 -0.001 0.000 0.234 165 D C -0.046 176.273 176.300 0.032 0.000 1.088 165 D CA -0.222 53.787 54.000 0.015 0.000 0.882 165 D CB 0.697 41.509 40.800 0.020 0.000 1.037 165 D HN 0.306 nan 8.370 nan 0.000 0.520 166 N N 1.159 119.871 118.700 0.020 0.000 2.273 166 N HA -0.037 4.702 4.740 -0.001 0.000 0.231 166 N C 1.521 177.016 175.510 -0.024 0.000 1.134 166 N CA 0.035 53.110 53.050 0.043 0.000 0.856 166 N CB 0.660 39.130 38.487 -0.028 0.000 1.068 166 N HN 0.366 nan 8.380 nan 0.000 0.510 167 S N -0.013 115.688 115.700 0.003 0.000 2.400 167 S HA -0.140 4.330 4.470 -0.001 0.000 0.232 167 S C 2.082 176.676 174.600 -0.009 0.000 1.025 167 S CA 0.965 59.155 58.200 -0.017 0.000 0.993 167 S CB -0.216 62.987 63.200 0.005 0.000 0.808 167 S HN 0.260 nan 8.310 nan 0.000 0.478 168 A N 1.846 124.711 122.820 0.075 0.000 2.024 168 A HA 0.163 4.483 4.320 -0.001 0.000 0.220 168 A C 2.345 179.973 177.584 0.072 0.000 1.164 168 A CA 1.474 53.601 52.037 0.151 0.000 0.643 168 A CB -1.722 17.456 19.000 0.296 0.000 0.806 168 A HN 0.698 nan 8.150 nan 0.000 0.451 169 G N -0.315 108.306 108.800 -0.298 0.000 2.479 169 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.220 169 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.220 169 G C 1.004 175.656 174.900 -0.415 0.000 1.115 169 G CA 1.099 45.655 45.100 -0.906 0.000 0.757 169 G HN 0.487 nan 8.290 nan 0.000 0.560 170 D N 0.537 120.812 120.400 -0.208 0.000 2.178 170 D HA -0.088 4.551 4.640 -0.001 0.000 0.201 170 D C 2.650 178.909 176.300 -0.068 0.000 0.980 170 D CA 1.582 55.510 54.000 -0.120 0.000 0.842 170 D CB -0.056 40.703 40.800 -0.069 0.000 0.948 170 D HN 0.517 nan 8.370 nan 0.000 0.472 171 S N -1.378 114.301 115.700 -0.034 0.000 2.629 171 S HA 0.506 4.976 4.470 -0.001 0.000 0.236 171 S C 0.980 175.610 174.600 0.050 0.000 1.010 171 S CA -0.106 58.100 58.200 0.009 0.000 0.981 171 S CB 1.008 64.222 63.200 0.023 0.000 0.919 171 S HN 0.129 nan 8.310 nan 0.000 0.514 172 A N 0.449 123.308 122.820 0.065 0.000 2.610 172 A HA 0.733 5.053 4.320 -0.001 0.000 0.291 172 A C 1.228 178.940 177.584 0.214 0.000 1.116 172 A CA -0.039 52.118 52.037 0.200 0.000 0.963 172 A CB -0.535 18.709 19.000 0.406 0.000 1.220 172 A HN 1.439 nan 8.150 nan 0.000 0.530 173 G N -0.622 108.193 108.800 0.024 0.000 2.137 173 G HA2 0.008 3.967 3.960 -0.001 0.000 0.237 173 G HA3 0.008 3.967 3.960 -0.001 0.000 0.237 173 G C 0.713 175.511 174.900 -0.170 0.000 1.002 173 G CA 0.195 45.299 45.100 0.006 0.000 0.702 173 G HN 1.541 nan 8.290 nan 0.000 0.515 174 G N -0.586 107.830 108.800 -0.640 0.000 2.432 174 G HA2 0.532 4.491 3.960 -0.001 0.000 0.239 174 G HA3 0.532 4.491 3.960 -0.001 0.000 0.239 174 G C -0.365 174.321 174.900 -0.358 0.000 1.291 174 G CA 0.699 45.163 45.100 -1.061 0.000 0.863 174 G HN 1.153 nan 8.290 nan 0.000 0.560 175 H N -0.017 118.850 119.070 -0.337 0.000 3.112 175 H HA 0.224 4.780 4.556 -0.001 0.000 0.347 175 H C 0.359 175.617 175.328 -0.118 0.000 1.188 175 H CA -0.451 55.496 56.048 -0.168 0.000 1.240 175 H CB 0.752 30.470 29.762 -0.072 0.000 1.920 175 H HN 0.730 nan 8.280 nan 0.000 0.535 176 N N 1.656 120.068 118.700 -0.481 0.000 2.735 176 N HA -0.182 4.557 4.740 -0.001 0.000 0.248 176 N C -0.645 174.760 175.510 -0.174 0.000 1.083 176 N CA 0.971 53.858 53.050 -0.270 0.000 0.703 176 N CB -0.682 37.749 38.487 -0.092 0.000 1.005 176 N HN 0.664 nan 8.380 nan 0.000 0.550 177 T N -2.755 111.667 114.554 -0.220 0.000 3.256 177 T HA 0.188 4.538 4.350 -0.001 0.000 0.237 177 T C -0.142 174.462 174.700 -0.159 0.000 0.908 177 T CA -0.731 61.275 62.100 -0.157 0.000 0.966 177 T CB 0.011 68.774 68.868 -0.175 0.000 1.134 177 T HN 0.022 nan 8.240 nan 0.000 0.573 178 D N 1.587 121.901 120.400 -0.144 0.000 2.525 178 D HA 0.338 4.977 4.640 -0.001 0.000 0.235 178 D C 1.273 177.503 176.300 -0.117 0.000 1.137 178 D CA 0.176 54.104 54.000 -0.120 0.000 0.868 178 D CB 0.722 41.480 40.800 -0.070 0.000 1.180 178 D HN 0.393 nan 8.370 nan 0.000 0.465 179 A N 2.352 125.084 122.820 -0.148 0.000 1.843 179 A HA 0.051 4.371 4.320 -0.001 0.000 0.213 179 A C 0.322 177.588 177.584 -0.529 0.000 1.202 179 A CA 0.799 52.628 52.037 -0.345 0.000 0.607 179 A CB -0.033 18.771 19.000 -0.327 0.000 0.847 179 A HN 0.477 nan 8.150 nan 0.000 0.445 180 F N 0.668 120.684 119.950 0.111 0.000 2.539 180 F HA 0.398 4.925 4.527 -0.001 0.000 0.328 180 F C -1.227 174.607 175.800 0.057 0.000 1.148 180 F CA -1.229 56.842 58.000 0.119 0.000 0.940 180 F CB 1.687 40.736 39.000 0.081 0.000 1.194 180 F HN 0.005 nan 8.300 nan 0.000 0.438 181 D N 3.336 123.865 120.400 0.215 0.000 2.256 181 D HA 0.491 5.130 4.640 -0.001 0.000 0.240 181 D C -0.697 175.671 176.300 0.113 0.000 1.062 181 D CA -0.126 53.945 54.000 0.118 0.000 0.832 181 D CB 2.690 43.536 40.800 0.076 0.000 1.135 181 D HN 0.143 nan 8.370 nan 0.000 0.484 182 V N 1.349 121.299 119.914 0.060 0.000 2.448 182 V HA 0.821 4.941 4.120 -0.001 0.000 0.295 182 V C 0.580 176.666 176.094 -0.014 0.000 1.025 182 V CA -0.668 61.650 62.300 0.029 0.000 0.859 182 V CB 1.912 33.744 31.823 0.015 0.000 0.988 182 V HN 0.640 nan 8.190 nan 0.000 0.431 183 G N 1.238 110.015 108.800 -0.040 0.000 2.667 183 G HA2 0.517 4.476 3.960 -0.001 0.000 0.298 183 G HA3 0.517 4.476 3.960 -0.001 0.000 0.298 183 G C -0.232 174.622 174.900 -0.075 0.000 1.377 183 G CA -0.440 44.623 45.100 -0.062 0.000 0.964 183 G HN 0.816 nan 8.290 nan 0.000 0.493 184 S N -0.383 115.280 115.700 -0.061 0.000 3.477 184 S HA -0.151 4.318 4.470 -0.001 0.000 0.371 184 S C 0.525 175.094 174.600 -0.053 0.000 0.965 184 S CA 1.223 59.388 58.200 -0.058 0.000 1.239 184 S CB -1.392 61.765 63.200 -0.073 0.000 0.918 184 S HN 1.015 nan 8.310 nan 0.000 0.498 185 S N 0.164 115.841 115.700 -0.039 0.000 2.595 185 S HA 0.842 5.311 4.470 -0.001 0.000 0.281 185 S C -0.015 174.573 174.600 -0.020 0.000 1.117 185 S CA -0.454 57.731 58.200 -0.026 0.000 0.873 185 S CB 2.420 65.607 63.200 -0.021 0.000 1.108 185 S HN 0.636 nan 8.310 nan 0.000 0.477 186 T N -2.102 112.445 114.554 -0.012 0.000 2.893 186 T HA 0.686 5.035 4.350 -0.001 0.000 0.293 186 T C 0.549 175.246 174.700 -0.005 0.000 1.027 186 T CA -0.079 62.015 62.100 -0.010 0.000 0.988 186 T CB 1.196 70.060 68.868 -0.008 0.000 1.043 186 T HN 1.650 nan 8.240 nan 0.000 0.461 187 G N 1.258 110.056 108.800 -0.004 0.000 2.295 187 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.287 187 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.287 187 G C -0.082 174.825 174.900 0.012 0.000 1.055 187 G CA -0.028 45.075 45.100 0.005 0.000 0.922 187 G HN 1.175 nan 8.290 nan 0.000 0.503 188 V N 0.155 120.067 119.914 -0.002 0.000 2.498 188 V HA 0.535 4.655 4.120 -0.001 0.000 0.279 188 V C 0.018 176.098 176.094 -0.023 0.000 1.048 188 V CA -0.468 61.818 62.300 -0.024 0.000 0.967 188 V CB 1.489 33.283 31.823 -0.048 0.000 0.988 188 V HN 0.377 nan 8.190 nan 0.000 0.473 189 Y N 5.785 125.952 120.300 -0.222 0.000 2.402 189 Y HA 0.603 5.153 4.550 -0.001 0.000 0.325 189 Y C -0.404 175.199 175.900 -0.495 0.000 1.009 189 Y CA -0.650 57.270 58.100 -0.300 0.000 1.278 189 Y CB 1.130 39.441 38.460 -0.248 0.000 1.105 189 Y HN 0.556 nan 8.280 nan 0.000 0.476 190 I N 4.848 124.971 120.570 -0.745 0.000 2.321 190 I HA 0.391 4.560 4.170 -0.001 0.000 0.291 190 I C -0.213 175.281 176.117 -1.039 0.000 0.998 190 I CA -0.466 60.312 61.300 -0.869 0.000 1.227 190 I CB 1.461 38.943 38.000 -0.862 0.000 1.368 190 I HN 0.489 nan 8.210 nan 0.000 0.466 191 S N 4.187 119.366 115.700 -0.868 0.000 2.557 191 S HA 0.645 5.115 4.470 -0.001 0.000 0.291 191 S C 0.462 174.820 174.600 -0.403 0.000 1.116 191 S CA 0.186 58.010 58.200 -0.626 0.000 0.992 191 S CB 1.487 64.501 63.200 -0.310 0.000 1.028 191 S HN 1.076 nan 8.310 nan 0.000 0.484 192 G N 2.464 111.047 108.800 -0.362 0.000 2.179 192 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.257 192 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.257 192 G C 0.394 175.196 174.900 -0.162 0.000 1.010 192 G CA 0.158 45.143 45.100 -0.192 0.000 0.736 192 G HN 1.438 nan 8.290 nan 0.000 0.513 193 A N -0.226 122.435 122.820 -0.265 0.000 2.462 193 A HA 0.545 4.864 4.320 -0.001 0.000 0.243 193 A C 0.562 178.181 177.584 0.057 0.000 1.076 193 A CA 0.326 52.332 52.037 -0.051 0.000 0.773 193 A CB 0.389 19.411 19.000 0.037 0.000 1.010 193 A HN 0.610 nan 8.150 nan 0.000 0.493 194 N N 1.921 120.684 118.700 0.105 0.000 2.491 194 N HA 0.471 5.210 4.740 -0.001 0.000 0.274 194 N C -1.838 173.736 175.510 0.108 0.000 1.023 194 N CA -0.158 52.948 53.050 0.095 0.000 0.902 194 N CB 1.628 40.149 38.487 0.057 0.000 1.267 194 N HN 0.285 nan 8.380 nan 0.000 0.503 195 V N 3.707 123.688 119.914 0.113 0.000 2.588 195 V HA 0.456 4.575 4.120 -0.001 0.000 0.304 195 V C -0.494 175.623 176.094 0.039 0.000 1.042 195 V CA -0.702 61.646 62.300 0.081 0.000 0.877 195 V CB 1.894 33.787 31.823 0.117 0.000 0.996 195 V HN 0.472 nan 8.190 nan 0.000 0.425 196 K N 5.131 125.536 120.400 0.009 0.000 2.535 196 K HA 0.590 4.910 4.320 -0.001 0.000 0.253 196 K C -0.613 175.958 176.600 -0.047 0.000 0.953 196 K CA -0.614 55.666 56.287 -0.012 0.000 0.863 196 K CB 1.590 34.088 32.500 -0.003 0.000 1.111 196 K HN 0.856 nan 8.250 nan 0.000 0.431 197 N N 0.981 119.634 118.700 -0.077 0.000 3.522 197 N HA 0.169 4.909 4.740 -0.001 0.000 0.328 197 N C -0.502 174.902 175.510 -0.178 0.000 1.623 197 N CA -0.660 52.308 53.050 -0.136 0.000 0.812 197 N CB 0.673 39.077 38.487 -0.139 0.000 2.008 197 N HN 0.202 nan 8.380 nan 0.000 0.601 198 Q N -0.663 118.982 119.800 -0.258 0.000 2.086 198 Q HA 0.491 4.831 4.340 -0.001 0.000 0.220 198 Q C -1.213 174.427 176.000 -0.599 0.000 0.792 198 Q CA -0.196 55.418 55.803 -0.315 0.000 1.062 198 Q CB 0.848 29.414 28.738 -0.287 0.000 1.198 198 Q HN 0.576 nan 8.270 nan 0.000 0.466 199 D N -1.021 119.023 120.400 -0.594 0.000 2.921 199 D HA 0.104 4.743 4.640 -0.001 0.000 0.329 199 D C -1.018 175.048 176.300 -0.390 0.000 1.293 199 D CA -0.496 53.005 54.000 -0.831 0.000 0.964 199 D CB 1.386 41.866 40.800 -0.533 0.000 1.435 199 D HN -0.177 nan 8.370 nan 0.000 0.548 200 D N 0.769 121.047 120.400 -0.204 0.000 2.583 200 D HA -0.071 4.569 4.640 -0.001 0.000 0.232 200 D C 1.105 177.355 176.300 -0.083 0.000 1.128 200 D CA 0.191 54.146 54.000 -0.075 0.000 0.859 200 D CB 0.853 41.627 40.800 -0.044 0.000 1.169 200 D HN 0.316 nan 8.370 nan 0.000 0.481 201 c N 3.065 121.623 118.600 -0.070 0.000 2.440 201 c HA 0.030 4.599 4.570 -0.001 0.000 0.278 201 c C 0.596 174.669 174.090 -0.029 0.000 1.295 201 c CA 0.297 56.596 56.329 -0.050 0.000 1.738 201 c CB -0.483 41.975 42.510 -0.085 0.000 1.987 201 c HN 0.537 nan 8.230 nan 0.000 0.492 202 L N 0.302 121.443 121.223 -0.138 0.000 2.455 202 L HA 0.724 5.064 4.340 -0.001 0.000 0.264 202 L C -0.910 175.914 176.870 -0.076 0.000 0.968 202 L CA -0.268 54.502 54.840 -0.116 0.000 0.827 202 L CB 1.604 43.417 42.059 -0.411 0.000 1.317 202 L HN 0.081 nan 8.230 nan 0.000 0.407 203 A N 6.085 128.893 122.820 -0.020 0.000 2.457 203 A HA 0.703 5.022 4.320 -0.001 0.000 0.283 203 A C -1.022 176.550 177.584 -0.021 0.000 1.166 203 A CA -0.261 51.758 52.037 -0.030 0.000 0.740 203 A CB 0.425 19.411 19.000 -0.023 0.000 1.181 203 A HN 0.630 nan 8.150 nan 0.000 0.446 204 I N 3.439 123.985 120.570 -0.041 0.000 2.287 204 I HA 0.144 4.313 4.170 -0.001 0.000 0.290 204 I C 0.515 176.608 176.117 -0.039 0.000 1.069 204 I CA -0.553 60.723 61.300 -0.039 0.000 1.237 204 I CB 0.950 38.915 38.000 -0.058 0.000 1.418 204 I HN 0.673 nan 8.210 nan 0.000 0.481 205 N N 3.730 122.410 118.700 -0.033 0.000 2.376 205 N HA -0.018 4.722 4.740 -0.001 0.000 0.177 205 N C 0.287 175.778 175.510 -0.032 0.000 1.024 205 N CA 0.503 53.532 53.050 -0.035 0.000 0.893 205 N CB 0.330 38.798 38.487 -0.032 0.000 0.980 205 N HN 0.696 nan 8.380 nan 0.000 0.439 206 S N -1.876 113.804 115.700 -0.034 0.000 2.578 206 S HA 0.716 5.185 4.470 -0.001 0.000 0.272 206 S C -0.513 174.066 174.600 -0.034 0.000 1.145 206 S CA -0.299 57.882 58.200 -0.031 0.000 0.835 206 S CB 2.180 65.362 63.200 -0.030 0.000 1.104 206 S HN 0.389 nan 8.310 nan 0.000 0.458 207 G N 0.124 108.905 108.800 -0.031 0.000 2.350 207 G HA2 0.449 4.409 3.960 -0.001 0.000 0.305 207 G HA3 0.449 4.409 3.960 -0.001 0.000 0.305 207 G C -1.374 173.509 174.900 -0.029 0.000 1.479 207 G CA -0.359 44.722 45.100 -0.031 0.000 0.949 207 G HN 0.993 nan 8.290 nan 0.000 0.651 208 T N 0.805 115.343 114.554 -0.026 0.000 2.848 208 T HA 0.569 4.919 4.350 -0.001 0.000 0.285 208 T C 0.232 174.919 174.700 -0.023 0.000 0.995 208 T CA 0.153 62.239 62.100 -0.023 0.000 0.970 208 T CB 1.405 70.263 68.868 -0.016 0.000 0.976 208 T HN 1.827 nan 8.240 nan 0.000 0.441 209 N N 2.794 121.478 118.700 -0.026 0.000 2.663 209 N HA -0.150 4.589 4.740 -0.001 0.000 0.263 209 N C -1.088 174.408 175.510 -0.023 0.000 1.109 209 N CA 0.284 53.322 53.050 -0.021 0.000 0.701 209 N CB -1.218 37.263 38.487 -0.010 0.000 0.879 209 N HN 0.504 nan 8.380 nan 0.000 0.550 210 I N 1.013 121.556 120.570 -0.046 0.000 2.433 210 I HA 0.420 4.589 4.170 -0.001 0.000 0.292 210 I C 0.502 176.562 176.117 -0.095 0.000 1.001 210 I CA -0.336 60.926 61.300 -0.064 0.000 1.119 210 I CB 1.647 39.603 38.000 -0.073 0.000 1.289 210 I HN 0.198 nan 8.210 nan 0.000 0.438 211 T N 6.166 120.643 114.554 -0.127 0.000 2.861 211 T HA 0.535 4.885 4.350 -0.001 0.000 0.287 211 T C -0.971 173.548 174.700 -0.302 0.000 1.003 211 T CA -0.416 61.555 62.100 -0.216 0.000 0.977 211 T CB 1.772 70.495 68.868 -0.242 0.000 0.996 211 T HN 0.336 nan 8.240 nan 0.000 0.448 212 F N 2.354 122.059 119.950 -0.410 0.000 2.507 212 F HA 0.668 5.195 4.527 -0.001 0.000 0.328 212 F C -0.231 175.344 175.800 -0.375 0.000 1.136 212 F CA -0.175 57.570 58.000 -0.426 0.000 0.930 212 F CB 1.795 40.600 39.000 -0.325 0.000 1.166 212 F HN 0.545 nan 8.300 nan 0.000 0.436 213 T N 3.207 117.319 114.554 -0.736 0.000 2.868 213 T HA 0.510 4.860 4.350 -0.001 0.000 0.306 213 T C 0.201 174.612 174.700 -0.481 0.000 1.224 213 T CA 0.065 61.894 62.100 -0.452 0.000 1.012 213 T CB 1.291 69.944 68.868 -0.357 0.000 1.221 213 T HN 1.414 nan 8.240 nan 0.000 0.499 214 G N 1.422 110.074 108.800 -0.246 0.000 2.225 214 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.267 214 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.267 214 G C 0.480 175.263 174.900 -0.196 0.000 1.024 214 G CA 0.343 45.336 45.100 -0.179 0.000 0.784 214 G HN 1.087 nan 8.290 nan 0.000 0.507 215 G N -1.289 107.400 108.800 -0.185 0.000 2.412 215 G HA2 0.652 4.611 3.960 -0.001 0.000 0.318 215 G HA3 0.652 4.611 3.960 -0.001 0.000 0.318 215 G C -0.276 174.687 174.900 0.104 0.000 1.146 215 G CA 0.244 45.301 45.100 -0.071 0.000 0.882 215 G HN 0.545 nan 8.290 nan 0.000 0.501 216 T N 0.231 114.856 114.554 0.117 0.000 2.809 216 T HA 0.389 4.738 4.350 -0.001 0.000 0.284 216 T C -0.668 174.115 174.700 0.138 0.000 0.992 216 T CA -0.238 61.926 62.100 0.106 0.000 0.957 216 T CB 0.863 69.768 68.868 0.061 0.000 0.942 216 T HN 0.527 nan 8.240 nan 0.000 0.439 217 c N 3.077 121.747 118.600 0.116 0.000 2.293 217 c HA 0.791 5.361 4.570 -0.001 0.000 0.323 217 c C 0.595 174.714 174.090 0.047 0.000 1.240 217 c CA -0.782 55.600 56.329 0.089 0.000 1.497 217 c CB 0.064 42.610 42.510 0.060 0.000 2.171 217 c HN 0.853 nan 8.230 nan 0.000 0.465 218 S N 1.531 117.252 115.700 0.034 0.000 2.526 218 S HA 0.683 5.152 4.470 -0.001 0.000 0.293 218 S C 0.771 175.370 174.600 -0.002 0.000 1.092 218 S CA 0.811 59.021 58.200 0.017 0.000 0.980 218 S CB 1.202 64.412 63.200 0.017 0.000 1.048 218 S HN 1.784 nan 8.310 nan 0.000 0.483 219 G N 2.810 111.609 108.800 -0.002 0.000 2.267 219 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.257 219 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.257 219 G C 0.715 175.607 174.900 -0.013 0.000 0.998 219 G CA 0.488 45.579 45.100 -0.015 0.000 0.620 219 G HN 1.268 nan 8.290 nan 0.000 0.529 220 G N -1.561 107.232 108.800 -0.012 0.000 2.882 220 G HA2 0.558 4.518 3.960 -0.001 0.000 0.164 220 G HA3 0.558 4.518 3.960 -0.001 0.000 0.164 220 G C 0.286 175.274 174.900 0.148 0.000 1.429 220 G CA 0.263 45.334 45.100 -0.048 0.000 1.059 220 G HN 0.495 nan 8.290 nan 0.000 0.581 221 H N -0.702 118.339 119.070 -0.048 0.000 2.674 221 H HA 0.399 4.954 4.556 -0.001 0.000 0.274 221 H C 1.146 176.456 175.328 -0.030 0.000 1.121 221 H CA -0.167 55.862 56.048 -0.032 0.000 1.132 221 H CB 0.721 30.462 29.762 -0.035 0.000 1.606 221 H HN 0.955 nan 8.280 nan 0.000 0.558 222 G N 1.195 110.035 108.800 0.066 0.000 2.548 222 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.208 222 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.208 222 G C -1.063 173.805 174.900 -0.053 0.000 1.308 222 G CA -0.921 44.182 45.100 0.004 0.000 0.924 222 G HN 0.109 nan 8.290 nan 0.000 0.540 223 L N 1.470 122.656 121.223 -0.062 0.000 2.283 223 L HA 0.555 4.894 4.340 -0.001 0.000 0.281 223 L C 0.192 177.072 176.870 0.016 0.000 1.033 223 L CA -0.481 54.295 54.840 -0.106 0.000 0.848 223 L CB 1.369 43.364 42.059 -0.107 0.000 1.226 223 L HN 0.486 nan 8.230 nan 0.000 0.429 224 S N 3.833 119.513 115.700 -0.033 0.000 2.472 224 S HA 0.574 5.044 4.470 -0.001 0.000 0.303 224 S C -0.150 174.444 174.600 -0.010 0.000 1.099 224 S CA -0.613 57.583 58.200 -0.006 0.000 1.077 224 S CB 1.915 65.091 63.200 -0.040 0.000 1.031 224 S HN 0.245 nan 8.310 nan 0.000 0.487 225 I N 3.248 123.831 120.570 0.023 0.000 2.325 225 I HA 0.578 4.748 4.170 -0.001 0.000 0.291 225 I C 1.058 177.142 176.117 -0.054 0.000 1.019 225 I CA 0.647 61.938 61.300 -0.015 0.000 1.302 225 I CB -0.305 37.702 38.000 0.010 0.000 1.401 225 I HN 0.953 nan 8.210 nan 0.000 0.485 226 G N 5.129 113.890 108.800 -0.065 0.000 2.483 226 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.521 226 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.521 226 G C -0.289 174.545 174.900 -0.111 0.000 1.278 226 G CA -0.394 44.652 45.100 -0.090 0.000 0.965 226 G HN 0.886 nan 8.290 nan 0.000 0.504 227 S N -1.143 114.471 115.700 -0.143 0.000 2.552 227 S HA 0.442 4.912 4.470 -0.001 0.000 0.289 227 S C 0.258 174.816 174.600 -0.070 0.000 1.304 227 S CA 0.152 58.263 58.200 -0.149 0.000 1.063 227 S CB 1.383 64.502 63.200 -0.133 0.000 0.848 227 S HN 1.700 nan 8.310 nan 0.000 0.499 228 V N 3.802 123.686 119.914 -0.052 0.000 2.370 228 V HA 0.833 4.952 4.120 -0.001 0.000 0.283 228 V C 0.816 176.909 176.094 -0.002 0.000 1.023 228 V CA 0.460 62.747 62.300 -0.023 0.000 0.857 228 V CB 0.196 32.009 31.823 -0.016 0.000 0.985 228 V HN 1.489 nan 8.190 nan 0.000 0.443 229 G N 2.970 111.771 108.800 0.002 0.000 2.375 229 G HA2 0.510 4.470 3.960 -0.001 0.000 0.663 229 G HA3 0.510 4.470 3.960 -0.001 0.000 0.663 229 G C 0.395 175.304 174.900 0.015 0.000 1.391 229 G CA -0.266 44.841 45.100 0.012 0.000 0.949 229 G HN 1.777 nan 8.290 nan 0.000 0.646 230 G N -0.738 108.072 108.800 0.016 0.000 2.168 230 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.263 230 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.263 230 G C 0.555 175.461 174.900 0.011 0.000 0.977 230 G CA 1.718 46.829 45.100 0.017 0.000 0.659 230 G HN 0.936 nan 8.290 nan 0.000 0.533 231 R N -0.566 119.936 120.500 0.004 0.000 2.893 231 R HA 0.653 4.992 4.340 -0.001 0.000 0.245 231 R C 1.985 178.282 176.300 -0.005 0.000 1.192 231 R CA -0.116 55.982 56.100 -0.002 0.000 1.077 231 R CB 0.540 30.834 30.300 -0.010 0.000 1.253 231 R HN 0.325 nan 8.270 nan 0.000 0.505 232 S N -0.790 114.904 115.700 -0.010 0.000 2.423 232 S HA -0.095 4.375 4.470 -0.001 0.000 0.231 232 S C 0.435 175.027 174.600 -0.013 0.000 1.014 232 S CA 0.977 59.170 58.200 -0.011 0.000 0.965 232 S CB -0.005 63.186 63.200 -0.016 0.000 0.785 232 S HN 0.546 nan 8.310 nan 0.000 0.495 233 D N 0.737 121.126 120.400 -0.018 0.000 2.696 233 D HA 0.364 5.004 4.640 -0.001 0.000 0.251 233 D C -1.147 175.143 176.300 -0.016 0.000 1.188 233 D CA -0.535 53.454 54.000 -0.019 0.000 0.876 233 D CB 1.095 41.878 40.800 -0.028 0.000 1.334 233 D HN 0.075 nan 8.370 nan 0.000 0.540 234 N N 2.392 121.086 118.700 -0.011 0.000 2.377 234 N HA 0.100 4.839 4.740 -0.001 0.000 0.259 234 N C -0.850 174.656 175.510 -0.006 0.000 1.332 234 N CA -0.216 52.830 53.050 -0.008 0.000 0.877 234 N CB 1.431 39.917 38.487 -0.001 0.000 1.299 234 N HN 0.217 nan 8.380 nan 0.000 0.501 235 T N 0.990 115.539 114.554 -0.009 0.000 2.791 235 T HA 0.385 4.734 4.350 -0.001 0.000 0.288 235 T C 0.014 174.706 174.700 -0.013 0.000 0.999 235 T CA -0.310 61.785 62.100 -0.007 0.000 0.952 235 T CB 2.280 71.144 68.868 -0.006 0.000 0.938 235 T HN -0.242 nan 8.240 nan 0.000 0.444 236 V N 4.521 124.428 119.914 -0.012 0.000 2.417 236 V HA 0.621 4.741 4.120 -0.001 0.000 0.291 236 V C 0.005 176.089 176.094 -0.017 0.000 1.024 236 V CA -0.665 61.623 62.300 -0.021 0.000 0.861 236 V CB 1.560 33.368 31.823 -0.025 0.000 0.985 236 V HN 0.722 nan 8.190 nan 0.000 0.436 237 K N 2.998 123.384 120.400 -0.023 0.000 2.553 237 K HA 0.500 4.820 4.320 -0.001 0.000 0.250 237 K C -1.086 175.498 176.600 -0.028 0.000 0.953 237 K CA -0.333 55.943 56.287 -0.019 0.000 0.800 237 K CB 1.848 34.342 32.500 -0.010 0.000 1.243 237 K HN 0.735 nan 8.250 nan 0.000 0.435 238 T N 0.825 115.360 114.554 -0.031 0.000 2.779 238 T HA -0.095 4.255 4.350 -0.001 0.000 0.479 238 T C -0.917 173.749 174.700 -0.058 0.000 0.792 238 T CA 0.320 62.397 62.100 -0.037 0.000 2.536 238 T CB -0.997 67.857 68.868 -0.024 0.000 1.697 238 T HN 0.297 nan 8.240 nan 0.000 0.590 239 V N 3.090 122.953 119.914 -0.086 0.000 2.638 239 V HA 0.719 4.839 4.120 -0.001 0.000 0.306 239 V C 0.280 176.273 176.094 -0.168 0.000 1.052 239 V CA -0.697 61.524 62.300 -0.131 0.000 0.885 239 V CB 2.712 34.435 31.823 -0.166 0.000 0.999 239 V HN 0.784 nan 8.190 nan 0.000 0.424 240 T N 6.000 120.452 114.554 -0.170 0.000 2.815 240 T HA 0.664 5.014 4.350 -0.001 0.000 0.289 240 T C -0.504 174.055 174.700 -0.234 0.000 1.000 240 T CA -0.088 61.901 62.100 -0.185 0.000 0.958 240 T CB 0.738 69.540 68.868 -0.110 0.000 0.944 240 T HN 0.403 nan 8.240 nan 0.000 0.442 241 I N 3.855 124.223 120.570 -0.337 0.000 2.411 241 I HA 0.504 4.674 4.170 -0.001 0.000 0.284 241 I C 0.108 176.140 176.117 -0.141 0.000 1.012 241 I CA -0.383 60.750 61.300 -0.278 0.000 1.119 241 I CB 1.352 38.994 38.000 -0.596 0.000 1.261 241 I HN 0.669 nan 8.210 nan 0.000 0.448 242 S N 3.753 119.427 115.700 -0.044 0.000 2.579 242 S HA 0.499 4.968 4.470 -0.001 0.000 0.272 242 S C -0.368 174.225 174.600 -0.011 0.000 1.141 242 S CA -0.910 57.272 58.200 -0.031 0.000 0.843 242 S CB 1.735 64.900 63.200 -0.058 0.000 1.122 242 S HN 0.613 nan 8.310 nan 0.000 0.468 243 N N 0.198 118.895 118.700 -0.006 0.000 2.705 243 N HA -0.132 4.608 4.740 -0.001 0.000 0.255 243 N C -0.850 174.662 175.510 0.003 0.000 1.008 243 N CA 1.235 54.279 53.050 -0.009 0.000 0.742 243 N CB -1.675 36.795 38.487 -0.028 0.000 0.906 243 N HN 0.665 nan 8.380 nan 0.000 0.541 244 S N -0.394 115.332 115.700 0.042 0.000 2.595 244 S HA 0.654 5.123 4.470 -0.001 0.000 0.281 244 S C -0.110 174.533 174.600 0.072 0.000 1.117 244 S CA -1.101 57.151 58.200 0.087 0.000 0.873 244 S CB 2.681 66.011 63.200 0.217 0.000 1.108 244 S HN 0.360 nan 8.310 nan 0.000 0.477 245 K N 0.867 121.313 120.400 0.077 0.000 2.316 245 K HA 0.719 5.039 4.320 -0.001 0.000 0.251 245 K C -1.523 175.111 176.600 0.057 0.000 0.934 245 K CA -0.687 55.631 56.287 0.052 0.000 0.802 245 K CB 1.297 33.819 32.500 0.036 0.000 1.171 245 K HN 0.541 nan 8.250 nan 0.000 0.426 246 I N 2.684 123.275 120.570 0.035 0.000 2.418 246 I HA 0.324 4.493 4.170 -0.001 0.000 0.287 246 I C -1.042 175.086 176.117 0.020 0.000 1.008 246 I CA -1.236 60.080 61.300 0.027 0.000 1.104 246 I CB 2.051 40.059 38.000 0.013 0.000 1.264 246 I HN 0.359 nan 8.210 nan 0.000 0.438 247 V N 5.217 125.143 119.914 0.021 0.000 2.709 247 V HA 0.392 4.511 4.120 -0.001 0.000 0.308 247 V C -0.062 176.040 176.094 0.014 0.000 1.062 247 V CA -0.866 61.444 62.300 0.016 0.000 0.901 247 V CB 1.803 33.636 31.823 0.017 0.000 1.003 247 V HN 0.850 nan 8.190 nan 0.000 0.425 248 N N 1.708 120.413 118.700 0.009 0.000 2.725 248 N HA -0.163 4.576 4.740 -0.001 0.000 0.251 248 N C -0.080 175.439 175.510 0.014 0.000 1.031 248 N CA 1.162 54.217 53.050 0.007 0.000 0.720 248 N CB -0.710 37.780 38.487 0.005 0.000 0.930 248 N HN 0.756 nan 8.380 nan 0.000 0.543 249 S N -0.787 114.925 115.700 0.020 0.000 2.638 249 S HA 0.386 4.855 4.470 -0.001 0.000 0.302 249 S C 0.813 175.433 174.600 0.033 0.000 1.096 249 S CA -0.857 57.368 58.200 0.042 0.000 0.953 249 S CB 2.136 65.361 63.200 0.041 0.000 1.107 249 S HN 0.041 nan 8.310 nan 0.000 0.503 250 D N 1.395 121.828 120.400 0.055 0.000 2.123 250 D HA 0.054 4.693 4.640 -0.001 0.000 0.200 250 D C 0.142 176.433 176.300 -0.014 0.000 0.976 250 D CA 1.325 55.306 54.000 -0.032 0.000 0.831 250 D CB 0.094 40.781 40.800 -0.187 0.000 0.974 250 D HN 0.412 nan 8.370 nan 0.000 0.469 251 N N -1.087 117.632 118.700 0.031 0.000 2.405 251 N HA 0.430 5.169 4.740 -0.001 0.000 0.285 251 N C 0.568 176.096 175.510 0.029 0.000 1.262 251 N CA -0.464 52.624 53.050 0.064 0.000 0.773 251 N CB 2.193 40.737 38.487 0.095 0.000 1.490 251 N HN 0.040 nan 8.380 nan 0.000 0.486 252 G N 0.040 108.844 108.800 0.007 0.000 2.548 252 G HA2 0.160 4.120 3.960 -0.001 0.000 0.221 252 G HA3 0.160 4.120 3.960 -0.001 0.000 0.221 252 G C -0.196 174.642 174.900 -0.103 0.000 1.796 252 G CA 0.106 45.182 45.100 -0.040 0.000 0.889 252 G HN 0.324 nan 8.290 nan 0.000 0.599 253 V N 1.333 121.114 119.914 -0.222 0.000 2.488 253 V HA 0.533 4.652 4.120 -0.001 0.000 0.277 253 V C 0.185 176.077 176.094 -0.337 0.000 1.046 253 V CA -0.190 61.818 62.300 -0.487 0.000 0.986 253 V CB 0.947 32.272 31.823 -0.831 0.000 0.989 253 V HN 0.511 nan 8.190 nan 0.000 0.475 254 R N 5.088 125.433 120.500 -0.259 0.000 2.574 254 R HA 0.697 5.036 4.340 -0.001 0.000 0.288 254 R C -1.713 174.528 176.300 -0.099 0.000 1.004 254 R CA -0.596 55.420 56.100 -0.140 0.000 0.895 254 R CB 1.579 31.842 30.300 -0.062 0.000 1.191 254 R HN 0.701 nan 8.270 nan 0.000 0.444 255 I N 4.143 124.654 120.570 -0.098 0.000 2.447 255 I HA 0.386 4.556 4.170 -0.001 0.000 0.287 255 I C -0.790 175.279 176.117 -0.079 0.000 1.023 255 I CA -0.868 60.395 61.300 -0.061 0.000 1.083 255 I CB 2.159 40.137 38.000 -0.036 0.000 1.245 255 I HN 0.473 nan 8.210 nan 0.000 0.434 256 K N 4.354 124.678 120.400 -0.125 0.000 2.397 256 K HA 0.650 4.969 4.320 -0.001 0.000 0.253 256 K C -0.517 176.016 176.600 -0.112 0.000 0.932 256 K CA -0.734 55.441 56.287 -0.185 0.000 0.795 256 K CB 2.597 34.750 32.500 -0.578 0.000 1.159 256 K HN 0.687 nan 8.250 nan 0.000 0.424 257 T N -2.068 112.479 114.554 -0.012 0.000 2.924 257 T HA 0.488 4.838 4.350 -0.001 0.000 0.291 257 T C -0.292 174.461 174.700 0.087 0.000 1.045 257 T CA -0.811 61.302 62.100 0.021 0.000 1.015 257 T CB 1.319 70.207 68.868 0.034 0.000 1.103 257 T HN 0.142 nan 8.240 nan 0.000 0.496 258 V N 2.556 122.514 119.914 0.073 0.000 2.465 258 V HA 0.426 4.546 4.120 -0.001 0.000 0.279 258 V C 0.995 177.137 176.094 0.080 0.000 1.045 258 V CA -0.599 61.762 62.300 0.102 0.000 0.938 258 V CB 1.301 33.168 31.823 0.073 0.000 0.986 258 V HN 1.145 nan 8.190 nan 0.000 0.467 259 S N 4.314 120.066 115.700 0.086 0.000 2.575 259 S HA 0.306 4.775 4.470 -0.001 0.000 0.295 259 S C 1.405 176.028 174.600 0.039 0.000 1.267 259 S CA 0.676 58.908 58.200 0.054 0.000 1.074 259 S CB -0.188 63.038 63.200 0.043 0.000 0.829 259 S HN 1.938 nan 8.310 nan 0.000 0.497 260 G N 2.905 111.722 108.800 0.029 0.000 2.168 260 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.263 260 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.263 260 G C 0.323 175.236 174.900 0.023 0.000 0.977 260 G CA 0.362 45.475 45.100 0.022 0.000 0.659 260 G HN 1.386 nan 8.290 nan 0.000 0.533 261 A N -0.880 121.956 122.820 0.027 0.000 2.252 261 A HA 0.857 5.177 4.320 -0.001 0.000 0.305 261 A C 0.431 178.026 177.584 0.020 0.000 1.097 261 A CA 0.698 52.750 52.037 0.024 0.000 0.849 261 A CB 0.923 19.940 19.000 0.028 0.000 1.142 261 A HN 0.695 nan 8.150 nan 0.000 0.499 262 T N -0.265 114.298 114.554 0.016 0.000 2.807 262 T HA 0.718 5.068 4.350 -0.001 0.000 0.279 262 T C 0.231 174.939 174.700 0.012 0.000 0.993 262 T CA 0.359 62.468 62.100 0.014 0.000 0.970 262 T CB 1.537 70.411 68.868 0.011 0.000 0.950 262 T HN 1.619 nan 8.240 nan 0.000 0.441 263 G N 1.389 110.198 108.800 0.013 0.000 2.356 263 G HA2 0.590 4.549 3.960 -0.001 0.000 0.281 263 G HA3 0.590 4.549 3.960 -0.001 0.000 0.281 263 G C -1.431 173.479 174.900 0.016 0.000 1.246 263 G CA -0.194 44.913 45.100 0.011 0.000 0.889 263 G HN 1.201 nan 8.290 nan 0.000 0.486 264 S N -1.912 113.797 115.700 0.015 0.000 2.543 264 S HA 0.664 5.134 4.470 -0.001 0.000 0.274 264 S C -1.650 172.962 174.600 0.021 0.000 1.149 264 S CA -0.595 57.620 58.200 0.023 0.000 0.866 264 S CB 1.785 64.998 63.200 0.023 0.000 1.111 264 S HN 1.480 nan 8.310 nan 0.000 0.457 265 V N 2.747 122.681 119.914 0.033 0.000 2.380 265 V HA 0.804 4.924 4.120 -0.001 0.000 0.286 265 V C -0.276 175.840 176.094 0.037 0.000 1.015 265 V CA -0.106 62.209 62.300 0.026 0.000 0.834 265 V CB 0.886 32.726 31.823 0.029 0.000 1.009 265 V HN 1.191 nan 8.190 nan 0.000 0.428 266 S N 2.229 117.941 115.700 0.020 0.000 2.569 266 S HA 0.796 5.265 4.470 -0.001 0.000 0.280 266 S C 0.459 175.061 174.600 0.004 0.000 1.111 266 S CA -0.133 58.083 58.200 0.027 0.000 0.887 266 S CB 1.946 65.167 63.200 0.035 0.000 1.095 266 S HN 2.165 nan 8.310 nan 0.000 0.476 267 G N 0.352 109.156 108.800 0.007 0.000 2.295 267 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.287 267 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.287 267 G C -0.216 174.661 174.900 -0.039 0.000 1.055 267 G CA 0.096 45.191 45.100 -0.008 0.000 0.922 267 G HN 1.248 nan 8.290 nan 0.000 0.503 268 V N 0.540 120.422 119.914 -0.053 0.000 2.394 268 V HA 0.672 4.792 4.120 -0.001 0.000 0.282 268 V C 0.548 176.584 176.094 -0.096 0.000 1.031 268 V CA -0.014 62.229 62.300 -0.095 0.000 0.881 268 V CB 1.837 33.613 31.823 -0.078 0.000 0.982 268 V HN 0.366 nan 8.190 nan 0.000 0.451 269 T N 5.142 119.610 114.554 -0.144 0.000 2.809 269 T HA 0.544 4.894 4.350 -0.001 0.000 0.284 269 T C -1.036 173.547 174.700 -0.195 0.000 0.992 269 T CA -0.244 61.789 62.100 -0.112 0.000 0.957 269 T CB 0.617 69.435 68.868 -0.082 0.000 0.942 269 T HN 0.403 nan 8.240 nan 0.000 0.439 270 Y N 2.398 122.591 120.300 -0.179 0.000 2.335 270 Y HA 0.535 5.084 4.550 -0.001 0.000 0.339 270 Y C 0.799 176.603 175.900 -0.160 0.000 0.987 270 Y CA -0.598 57.398 58.100 -0.173 0.000 1.140 270 Y CB 1.358 39.679 38.460 -0.231 0.000 1.173 270 Y HN 0.669 nan 8.280 nan 0.000 0.486 271 S N 0.740 116.447 115.700 0.011 0.000 2.540 271 S HA 0.636 5.106 4.470 -0.001 0.000 0.275 271 S C 0.114 174.710 174.600 -0.007 0.000 1.123 271 S CA -0.614 57.578 58.200 -0.014 0.000 0.907 271 S CB 1.615 64.799 63.200 -0.026 0.000 1.081 271 S HN 1.410 nan 8.310 nan 0.000 0.476 272 G N 1.889 110.681 108.800 -0.013 0.000 2.333 272 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.296 272 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.296 272 G C -0.287 174.616 174.900 0.004 0.000 1.059 272 G CA 0.077 45.173 45.100 -0.007 0.000 1.050 272 G HN 0.809 nan 8.290 nan 0.000 0.508 273 I N 1.319 121.890 120.570 0.002 0.000 2.354 273 I HA 0.479 4.648 4.170 -0.001 0.000 0.292 273 I C 0.871 176.985 176.117 -0.004 0.000 0.989 273 I CA -0.446 60.862 61.300 0.013 0.000 1.188 273 I CB 1.168 39.183 38.000 0.025 0.000 1.342 273 I HN 0.359 nan 8.210 nan 0.000 0.457 274 T N 5.475 120.033 114.554 0.006 0.000 2.823 274 T HA 0.796 5.145 4.350 -0.001 0.000 0.279 274 T C -0.477 174.224 174.700 0.002 0.000 0.998 274 T CA -0.745 61.355 62.100 0.001 0.000 0.994 274 T CB 1.560 70.432 68.868 0.006 0.000 0.960 274 T HN 0.354 nan 8.240 nan 0.000 0.448 275 L N 2.381 123.602 121.223 -0.003 0.000 2.346 275 L HA 0.723 5.063 4.340 -0.001 0.000 0.276 275 L C 0.117 176.989 176.870 0.002 0.000 1.006 275 L CA -0.968 53.871 54.840 -0.002 0.000 0.817 275 L CB 2.125 44.178 42.059 -0.010 0.000 1.272 275 L HN 0.787 nan 8.230 nan 0.000 0.421 276 S N 3.384 119.087 115.700 0.005 0.000 2.779 276 S HA 0.281 4.751 4.470 -0.001 0.000 0.293 276 S C -0.053 174.549 174.600 0.004 0.000 1.150 276 S CA -0.549 57.654 58.200 0.005 0.000 1.057 276 S CB 0.457 63.661 63.200 0.007 0.000 1.021 276 S HN 0.829 nan 8.310 nan 0.000 0.485 277 N N 3.894 122.594 118.700 0.001 0.000 2.727 277 N HA -0.131 4.608 4.740 -0.001 0.000 0.251 277 N C -0.601 174.906 175.510 -0.005 0.000 1.040 277 N CA 0.169 53.217 53.050 -0.003 0.000 0.712 277 N CB -0.702 37.784 38.487 -0.002 0.000 0.912 277 N HN 0.550 nan 8.380 nan 0.000 0.545 278 I N 1.241 121.808 120.570 -0.005 0.000 2.471 278 I HA 0.065 4.235 4.170 -0.001 0.000 0.286 278 I C 1.803 177.904 176.117 -0.026 0.000 1.079 278 I CA 0.291 61.587 61.300 -0.007 0.000 1.398 278 I CB 0.743 38.745 38.000 0.004 0.000 1.403 278 I HN 0.328 nan 8.210 nan 0.000 0.530 279 A N 6.550 129.346 122.820 -0.040 0.000 1.935 279 A HA -0.055 4.265 4.320 -0.001 0.000 0.214 279 A C 2.140 179.646 177.584 -0.130 0.000 1.178 279 A CA 0.981 52.977 52.037 -0.069 0.000 0.640 279 A CB 0.062 19.027 19.000 -0.059 0.000 0.825 279 A HN 0.786 nan 8.150 nan 0.000 0.447 280 K N -3.012 117.283 120.400 -0.174 0.000 2.309 280 K HA 0.223 4.543 4.320 -0.001 0.000 0.210 280 K C -1.006 175.285 176.600 -0.516 0.000 1.114 280 K CA 0.212 56.264 56.287 -0.393 0.000 0.912 280 K CB 0.517 32.762 32.500 -0.425 0.000 1.198 280 K HN 0.307 nan 8.250 nan 0.000 0.471 281 Y N -0.610 119.688 120.300 -0.003 0.000 2.361 281 Y HA 0.297 4.846 4.550 -0.001 0.000 0.328 281 Y C 0.696 176.599 175.900 0.005 0.000 1.044 281 Y CA -0.889 57.225 58.100 0.024 0.000 1.085 281 Y CB 1.922 40.421 38.460 0.065 0.000 1.194 281 Y HN 0.211 nan 8.280 nan 0.000 0.438 282 G N 2.883 111.780 108.800 0.162 0.000 2.433 282 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.216 282 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.216 282 G C 0.277 175.197 174.900 0.034 0.000 1.186 282 G CA 0.755 45.898 45.100 0.071 0.000 0.779 282 G HN 0.506 nan 8.290 nan 0.000 0.543 283 I N -0.369 120.241 120.570 0.067 0.000 2.499 283 I HA 0.500 4.669 4.170 -0.001 0.000 0.288 283 I C -1.334 174.808 176.117 0.041 0.000 1.048 283 I CA -0.791 60.499 61.300 -0.016 0.000 1.062 283 I CB 2.870 40.835 38.000 -0.058 0.000 1.238 283 I HN -0.062 nan 8.210 nan 0.000 0.426 284 V N 8.116 127.998 119.914 -0.052 0.000 2.623 284 V HA 0.615 4.734 4.120 -0.001 0.000 0.304 284 V C -1.216 174.800 176.094 -0.130 0.000 1.054 284 V CA -0.232 61.980 62.300 -0.148 0.000 0.882 284 V CB 1.930 33.537 31.823 -0.361 0.000 1.002 284 V HN 0.587 nan 8.190 nan 0.000 0.424 285 I N 7.096 127.593 120.570 -0.123 0.000 2.468 285 I HA 0.592 4.762 4.170 -0.001 0.000 0.285 285 I C -0.586 175.452 176.117 -0.132 0.000 1.039 285 I CA -0.204 61.062 61.300 -0.056 0.000 1.074 285 I CB 1.862 39.923 38.000 0.102 0.000 1.228 285 I HN 0.819 nan 8.210 nan 0.000 0.436 286 E N 5.258 125.409 120.200 -0.083 0.000 2.321 286 E HA 0.409 4.758 4.350 -0.001 0.000 0.278 286 E C -1.367 175.260 176.600 0.045 0.000 0.902 286 E CA -0.885 55.467 56.400 -0.080 0.000 0.758 286 E CB 1.701 31.333 29.700 -0.114 0.000 1.213 286 E HN 0.491 nan 8.360 nan 0.000 0.426 287 Q N 1.630 121.449 119.800 0.032 0.000 2.241 287 Q HA 0.098 4.438 4.340 -0.001 0.000 0.296 287 Q C -0.626 175.420 176.000 0.076 0.000 0.889 287 Q CA -0.060 55.779 55.803 0.061 0.000 1.089 287 Q CB 0.313 29.072 28.738 0.035 0.000 1.195 287 Q HN 0.560 nan 8.270 nan 0.000 0.451 288 D N -1.333 119.138 120.400 0.118 0.000 2.650 288 D HA -0.013 4.626 4.640 -0.001 0.000 0.265 288 D C -0.685 175.647 176.300 0.053 0.000 1.339 288 D CA -0.480 53.560 54.000 0.066 0.000 0.816 288 D CB -0.260 40.550 40.800 0.016 0.000 1.091 288 D HN 0.004 nan 8.370 nan 0.000 0.483 289 Y N 1.522 121.832 120.300 0.017 0.000 2.359 289 Y HA 0.349 4.899 4.550 -0.000 0.000 0.334 289 Y C 0.522 176.436 175.900 0.024 0.000 1.058 289 Y CA -0.069 58.046 58.100 0.025 0.000 1.244 289 Y CB 1.085 39.559 38.460 0.024 0.000 1.187 289 Y HN 0.003 nan 8.280 nan 0.000 0.510 290 E N 3.892 124.126 120.200 0.057 0.000 2.244 290 E HA 0.225 4.574 4.350 -0.001 0.000 0.260 290 E C -0.810 175.828 176.600 0.062 0.000 0.884 290 E CA -0.571 55.863 56.400 0.056 0.000 0.777 290 E CB 0.473 30.180 29.700 0.013 0.000 1.197 290 E HN 0.699 nan 8.360 nan 0.000 0.416 291 N N 3.294 122.045 118.700 0.086 0.000 2.727 291 N HA -0.241 4.498 4.740 -0.001 0.000 0.249 291 N C 0.590 176.170 175.510 0.115 0.000 1.048 291 N CA 1.489 54.590 53.050 0.083 0.000 0.714 291 N CB -1.318 37.201 38.487 0.054 0.000 0.959 291 N HN 0.987 nan 8.380 nan 0.000 0.544 292 G N -1.799 107.121 108.800 0.200 0.000 2.179 292 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.260 292 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.260 292 G C 0.011 175.094 174.900 0.306 0.000 0.977 292 G CA 0.960 46.228 45.100 0.280 0.000 0.641 292 G HN 1.513 nan 8.290 nan 0.000 0.533 293 S N -0.512 115.225 115.700 0.062 0.000 2.536 293 S HA 0.789 5.259 4.470 -0.001 0.000 0.287 293 S C -3.077 171.170 174.600 -0.589 0.000 1.101 293 S CA -1.601 56.462 58.200 -0.229 0.000 0.950 293 S CB 3.377 66.531 63.200 -0.076 0.000 1.056 293 S HN 0.055 nan 8.310 nan 0.000 0.481 294 P HA 0.159 nan 4.420 nan 0.000 0.268 294 P C 1.001 178.163 177.300 -0.230 0.000 1.204 294 P CA -0.147 62.609 63.100 -0.573 0.000 0.768 294 P CB 0.548 32.051 31.700 -0.328 0.000 0.842 295 T N -0.922 113.547 114.554 -0.141 0.000 3.057 295 T HA 0.228 4.578 4.350 -0.001 0.000 0.254 295 T C 1.421 176.108 174.700 -0.022 0.000 1.094 295 T CA 0.699 62.762 62.100 -0.062 0.000 1.088 295 T CB -0.685 68.162 68.868 -0.036 0.000 0.934 295 T HN 0.591 nan 8.240 nan 0.000 0.497 296 G N 0.787 109.588 108.800 0.000 0.000 2.176 296 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.253 296 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.253 296 G C 0.201 175.126 174.900 0.042 0.000 0.979 296 G CA 0.236 45.365 45.100 0.050 0.000 0.641 296 G HN 0.782 nan 8.290 nan 0.000 0.530 297 T N 3.559 118.124 114.554 0.018 0.000 2.864 297 T HA 0.587 4.936 4.350 -0.001 0.000 0.299 297 T C -2.537 172.168 174.700 0.008 0.000 1.011 297 T CA -0.819 61.288 62.100 0.012 0.000 0.975 297 T CB 3.109 71.981 68.868 0.007 0.000 0.962 297 T HN 0.206 nan 8.240 nan 0.000 0.448 298 P HA 0.337 nan 4.420 nan 0.000 0.277 298 P C -0.227 177.075 177.300 0.003 0.000 1.240 298 P CA -0.291 62.810 63.100 0.001 0.000 0.798 298 P CB 0.894 32.582 31.700 -0.020 0.000 0.979 299 T N -1.776 112.785 114.554 0.011 0.000 2.927 299 T HA 0.371 4.721 4.350 -0.001 0.000 0.286 299 T C 0.839 175.544 174.700 0.009 0.000 1.040 299 T CA -0.675 61.431 62.100 0.009 0.000 1.010 299 T CB 0.767 69.644 68.868 0.015 0.000 1.177 299 T HN 0.417 nan 8.240 nan 0.000 0.546 300 N N -0.975 117.729 118.700 0.005 0.000 2.203 300 N HA 0.194 4.933 4.740 -0.001 0.000 0.207 300 N C 1.417 176.933 175.510 0.010 0.000 1.130 300 N CA 0.119 53.171 53.050 0.004 0.000 0.861 300 N CB -0.172 38.312 38.487 -0.006 0.000 1.005 300 N HN 0.813 nan 8.380 nan 0.000 0.507 301 G N -0.364 108.445 108.800 0.015 0.000 2.813 301 G HA2 0.139 4.098 3.960 -0.001 0.000 0.209 301 G HA3 0.139 4.098 3.960 -0.001 0.000 0.209 301 G C -0.083 174.829 174.900 0.020 0.000 1.150 301 G CA 0.122 45.232 45.100 0.016 0.000 0.785 301 G HN 0.188 nan 8.290 nan 0.000 0.535 302 V N 2.790 122.719 119.914 0.026 0.000 2.271 302 V HA 0.257 4.377 4.120 -0.001 0.000 0.259 302 V C -2.267 173.854 176.094 0.045 0.000 1.030 302 V CA -1.857 60.462 62.300 0.032 0.000 0.957 302 V CB 1.113 32.954 31.823 0.031 0.000 1.186 302 V HN 0.028 nan 8.190 nan 0.000 0.471 303 P HA 0.228 nan 4.420 nan 0.000 0.268 303 P C -0.402 176.960 177.300 0.103 0.000 1.205 303 P CA 0.255 63.393 63.100 0.064 0.000 0.771 303 P CB 1.225 32.954 31.700 0.049 0.000 0.858 304 I N 2.762 123.436 120.570 0.172 0.000 2.359 304 I HA 0.291 4.461 4.170 -0.001 0.000 0.284 304 I C 0.675 177.033 176.117 0.402 0.000 1.018 304 I CA -0.120 61.333 61.300 0.255 0.000 1.173 304 I CB 1.214 39.413 38.000 0.330 0.000 1.326 304 I HN 0.345 nan 8.210 nan 0.000 0.462 305 T N 0.902 115.613 114.554 0.263 0.000 2.906 305 T HA 0.647 4.997 4.350 -0.001 0.000 0.295 305 T C 0.547 175.360 174.700 0.188 0.000 1.075 305 T CA -0.326 61.940 62.100 0.276 0.000 1.005 305 T CB 1.875 70.838 68.868 0.158 0.000 1.136 305 T HN 0.928 nan 8.240 nan 0.000 0.498 306 G N 0.669 109.597 108.800 0.213 0.000 2.295 306 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.287 306 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.287 306 G C -0.290 174.638 174.900 0.047 0.000 1.055 306 G CA 0.209 45.382 45.100 0.122 0.000 0.922 306 G HN 1.157 nan 8.290 nan 0.000 0.503 307 L N 1.262 122.471 121.223 -0.024 0.000 2.265 307 L HA 0.750 5.089 4.340 -0.001 0.000 0.288 307 L C 0.273 177.090 176.870 -0.088 0.000 1.058 307 L CA -0.181 54.514 54.840 -0.242 0.000 0.809 307 L CB 1.441 42.995 42.059 -0.842 0.000 1.179 307 L HN 0.097 nan 8.230 nan 0.000 0.429 308 T N 6.364 120.883 114.554 -0.058 0.000 2.786 308 T HA 0.594 4.944 4.350 -0.001 0.000 0.283 308 T C -0.697 173.924 174.700 -0.131 0.000 0.992 308 T CA -0.273 61.818 62.100 -0.014 0.000 0.954 308 T CB 0.968 69.839 68.868 0.006 0.000 0.934 308 T HN 0.300 nan 8.240 nan 0.000 0.440 309 L N 2.900 123.956 121.223 -0.279 0.000 2.313 309 L HA 0.680 5.019 4.340 -0.001 0.000 0.283 309 L C 0.069 176.808 176.870 -0.218 0.000 1.013 309 L CA -0.138 54.439 54.840 -0.439 0.000 0.816 309 L CB 1.956 43.343 42.059 -1.119 0.000 1.236 309 L HN 0.625 nan 8.230 nan 0.000 0.419 310 S N 3.370 118.991 115.700 -0.133 0.000 2.614 310 S HA 0.543 5.013 4.470 -0.001 0.000 0.288 310 S C -0.820 173.745 174.600 -0.057 0.000 1.137 310 S CA -0.678 57.486 58.200 -0.061 0.000 0.992 310 S CB 0.471 63.656 63.200 -0.025 0.000 1.026 310 S HN 0.561 nan 8.310 nan 0.000 0.486 311 K N 3.012 123.387 120.400 -0.041 0.000 3.619 311 K HA -0.113 4.207 4.320 -0.001 0.000 0.275 311 K C -0.760 175.811 176.600 -0.048 0.000 0.993 311 K CA 0.541 56.810 56.287 -0.030 0.000 0.787 311 K CB -1.326 31.164 32.500 -0.015 0.000 1.431 311 K HN 0.510 nan 8.250 nan 0.000 0.451 312 I N 1.942 122.467 120.570 -0.076 0.000 2.354 312 I HA 0.203 4.373 4.170 -0.001 0.000 0.286 312 I C 0.808 176.887 176.117 -0.063 0.000 1.007 312 I CA -0.112 61.129 61.300 -0.098 0.000 1.167 312 I CB 1.009 38.889 38.000 -0.201 0.000 1.320 312 I HN 0.345 nan 8.210 nan 0.000 0.458 313 T N 1.768 116.299 114.554 -0.038 0.000 2.903 313 T HA 0.947 5.296 4.350 -0.001 0.000 0.299 313 T C -0.123 174.570 174.700 -0.012 0.000 1.093 313 T CA -0.451 61.638 62.100 -0.018 0.000 1.002 313 T CB 2.856 71.720 68.868 -0.007 0.000 1.127 313 T HN 1.053 nan 8.240 nan 0.000 0.488 314 G N 1.071 109.869 108.800 -0.003 0.000 2.320 314 G HA2 0.426 4.386 3.960 -0.001 0.000 0.274 314 G HA3 0.426 4.386 3.960 -0.001 0.000 0.274 314 G C -0.832 174.071 174.900 0.005 0.000 1.324 314 G CA -0.265 44.836 45.100 0.001 0.000 0.957 314 G HN 1.799 nan 8.290 nan 0.000 0.481 315 S N -1.172 114.530 115.700 0.004 0.000 2.501 315 S HA 0.819 5.289 4.470 -0.001 0.000 0.301 315 S C -0.553 174.049 174.600 0.004 0.000 1.096 315 S CA -0.648 57.555 58.200 0.005 0.000 1.063 315 S CB 2.029 65.231 63.200 0.004 0.000 1.042 315 S HN 1.387 nan 8.310 nan 0.000 0.494 316 V N 1.965 121.882 119.914 0.005 0.000 2.628 316 V HA 0.764 4.883 4.120 -0.001 0.000 0.306 316 V C 0.705 176.794 176.094 -0.009 0.000 1.045 316 V CA -0.855 61.444 62.300 -0.001 0.000 0.905 316 V CB 1.615 33.444 31.823 0.010 0.000 0.997 316 V HN 1.254 nan 8.190 nan 0.000 0.436 317 A N 2.717 125.524 122.820 -0.021 0.000 2.520 317 A HA 0.263 4.582 4.320 -0.001 0.000 0.235 317 A C 1.608 179.175 177.584 -0.028 0.000 1.065 317 A CA 0.577 52.599 52.037 -0.025 0.000 0.764 317 A CB 0.116 19.094 19.000 -0.036 0.000 1.002 317 A HN 1.398 nan 8.150 nan 0.000 0.502 318 S N 1.174 116.861 115.700 -0.022 0.000 2.419 318 S HA -0.203 4.267 4.470 -0.001 0.000 0.235 318 S C 1.612 176.193 174.600 -0.032 0.000 1.019 318 S CA 1.667 59.854 58.200 -0.021 0.000 0.982 318 S CB -0.717 62.474 63.200 -0.016 0.000 0.789 318 S HN 1.486 nan 8.310 nan 0.000 0.490 319 S N 0.751 116.425 115.700 -0.043 0.000 2.558 319 S HA 0.387 4.856 4.470 -0.001 0.000 0.217 319 S C 1.076 175.623 174.600 -0.088 0.000 0.975 319 S CA -0.065 58.100 58.200 -0.058 0.000 0.912 319 S CB -0.513 62.653 63.200 -0.057 0.000 0.776 319 S HN 0.693 nan 8.310 nan 0.000 0.526 320 G N 0.397 109.143 108.800 -0.090 0.000 2.532 320 G HA2 0.541 4.500 3.960 -0.001 0.000 0.291 320 G HA3 0.541 4.500 3.960 -0.001 0.000 0.291 320 G C -0.980 173.862 174.900 -0.096 0.000 1.349 320 G CA -0.544 44.475 45.100 -0.136 0.000 1.038 320 G HN 0.252 nan 8.290 nan 0.000 0.518 321 T N 0.524 115.023 114.554 -0.092 0.000 2.824 321 T HA 0.250 4.599 4.350 -0.001 0.000 0.282 321 T C 0.955 175.730 174.700 0.125 0.000 0.993 321 T CA -0.632 61.489 62.100 0.036 0.000 0.967 321 T CB 1.725 70.655 68.868 0.103 0.000 0.960 321 T HN 0.384 nan 8.240 nan 0.000 0.441 322 N N 1.455 120.224 118.700 0.114 0.000 2.039 322 N HA -0.034 4.705 4.740 -0.001 0.000 0.193 322 N C 0.381 175.996 175.510 0.175 0.000 1.044 322 N CA 1.021 54.142 53.050 0.119 0.000 0.847 322 N CB 0.078 38.623 38.487 0.097 0.000 1.030 322 N HN 0.363 nan 8.380 nan 0.000 0.422 323 V N 0.263 120.304 119.914 0.213 0.000 2.686 323 V HA 0.265 4.385 4.120 -0.001 0.000 0.306 323 V C -1.525 174.748 176.094 0.298 0.000 1.065 323 V CA -0.900 61.548 62.300 0.247 0.000 0.894 323 V CB 2.231 34.210 31.823 0.259 0.000 1.004 323 V HN 0.158 nan 8.190 nan 0.000 0.424 324 Y N 5.755 126.096 120.300 0.068 0.000 2.329 324 Y HA 0.735 5.285 4.550 -0.000 0.000 0.328 324 Y C -0.899 174.988 175.900 -0.022 0.000 0.992 324 Y CA -1.596 56.489 58.100 -0.024 0.000 1.151 324 Y CB 1.575 39.905 38.460 -0.216 0.000 1.150 324 Y HN 0.581 nan 8.280 nan 0.000 0.450 325 I N 8.004 128.482 120.570 -0.153 0.000 2.420 325 I HA 0.295 4.464 4.170 -0.001 0.000 0.282 325 I C -1.240 174.674 176.117 -0.337 0.000 1.019 325 I CA -0.732 60.457 61.300 -0.186 0.000 1.130 325 I CB 1.684 39.681 38.000 -0.005 0.000 1.262 325 I HN 0.491 nan 8.210 nan 0.000 0.454 326 L N 7.628 128.572 121.223 -0.464 0.000 2.435 326 L HA 0.489 4.829 4.340 -0.001 0.000 0.253 326 L C -0.722 176.049 176.870 -0.166 0.000 1.087 326 L CA 0.102 54.733 54.840 -0.347 0.000 0.950 326 L CB 0.400 42.172 42.059 -0.478 0.000 1.304 326 L HN 0.600 nan 8.230 nan 0.000 0.453 327 c N 2.907 121.431 118.600 -0.127 0.000 2.358 327 c HA 0.836 5.405 4.570 -0.001 0.000 0.342 327 c C 1.051 175.091 174.090 -0.084 0.000 1.234 327 c CA -0.767 55.506 56.329 -0.093 0.000 1.969 327 c CB 0.839 43.256 42.510 -0.155 0.000 2.346 327 c HN 0.856 nan 8.230 nan 0.000 0.525 328 A N 2.712 125.499 122.820 -0.055 0.000 2.366 328 A HA 0.454 4.773 4.320 -0.001 0.000 0.249 328 A C 0.544 178.089 177.584 -0.065 0.000 1.084 328 A CA 0.028 52.037 52.037 -0.047 0.000 0.794 328 A CB 0.100 19.085 19.000 -0.025 0.000 1.034 328 A HN 0.891 nan 8.150 nan 0.000 0.491 329 S N 0.215 115.880 115.700 -0.058 0.000 2.673 329 S HA 0.344 4.814 4.470 -0.001 0.000 0.308 329 S C 1.519 176.081 174.600 -0.064 0.000 1.246 329 S CA 1.268 59.429 58.200 -0.065 0.000 1.077 329 S CB -0.159 63.012 63.200 -0.048 0.000 0.814 329 S HN 2.204 nan 8.310 nan 0.000 0.503 330 G N 2.698 111.448 108.800 -0.083 0.000 2.189 330 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.267 330 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.267 330 G C 0.728 175.587 174.900 -0.069 0.000 0.975 330 G CA 0.376 45.430 45.100 -0.076 0.000 0.644 330 G HN 1.110 nan 8.290 nan 0.000 0.537 331 A N -1.246 121.533 122.820 -0.069 0.000 2.275 331 A HA 0.552 4.871 4.320 -0.001 0.000 0.212 331 A C 0.951 178.521 177.584 -0.024 0.000 1.201 331 A CA 1.278 53.295 52.037 -0.034 0.000 0.843 331 A CB 0.106 19.095 19.000 -0.017 0.000 0.873 331 A HN 0.966 nan 8.150 nan 0.000 0.492 332 c N 0.377 118.908 118.600 -0.115 0.000 2.431 332 c HA 0.761 5.330 4.570 -0.001 0.000 0.321 332 c C 0.034 173.917 174.090 -0.344 0.000 1.202 332 c CA -0.400 55.827 56.329 -0.170 0.000 1.398 332 c CB 0.784 43.040 42.510 -0.423 0.000 2.047 332 c HN 0.569 nan 8.230 nan 0.000 0.465 333 S N 1.494 117.087 115.700 -0.179 0.000 2.588 333 S HA 0.706 5.176 4.470 -0.001 0.000 0.269 333 S C -0.766 173.890 174.600 0.093 0.000 1.157 333 S CA -0.601 57.508 58.200 -0.152 0.000 0.824 333 S CB 0.978 64.136 63.200 -0.070 0.000 1.126 333 S HN 1.218 nan 8.310 nan 0.000 0.464 334 N N 0.032 118.778 118.700 0.077 0.000 2.641 334 N HA -0.130 4.610 4.740 -0.001 0.000 0.267 334 N C -1.621 174.142 175.510 0.422 0.000 1.087 334 N CA 0.847 54.008 53.050 0.186 0.000 0.731 334 N CB -1.334 37.239 38.487 0.144 0.000 0.886 334 N HN 0.596 nan 8.380 nan 0.000 0.547 335 W N 1.225 122.544 121.300 0.032 0.000 2.639 335 W HA 0.628 5.288 4.660 -0.001 0.000 0.347 335 W C 0.548 177.135 176.519 0.114 0.000 1.067 335 W CA -0.828 56.572 57.345 0.092 0.000 1.218 335 W CB 1.059 30.535 29.460 0.027 0.000 1.393 335 W HN 0.213 nan 8.180 nan 0.000 0.557 336 K N 2.136 122.800 120.400 0.440 0.000 2.637 336 K HA 0.315 4.635 4.320 -0.001 0.000 0.248 336 K C -1.888 175.004 176.600 0.488 0.000 0.971 336 K CA -0.411 56.082 56.287 0.344 0.000 0.858 336 K CB 0.943 33.563 32.500 0.200 0.000 1.170 336 K HN 0.365 nan 8.250 nan 0.000 0.443 337 W N 2.260 123.612 121.300 0.087 0.000 2.532 337 W HA 0.431 5.090 4.660 -0.001 0.000 0.321 337 W C -0.352 176.194 176.519 0.045 0.000 1.037 337 W CA -0.460 56.918 57.345 0.055 0.000 1.220 337 W CB 1.897 31.402 29.460 0.075 0.000 1.361 337 W HN 0.559 nan 8.180 nan 0.000 0.468 338 S N 0.273 116.091 115.700 0.196 0.000 2.556 338 S HA 0.657 5.127 4.470 -0.001 0.000 0.271 338 S C 0.222 174.862 174.600 0.067 0.000 1.135 338 S CA -0.349 57.927 58.200 0.126 0.000 0.858 338 S CB 1.638 64.894 63.200 0.094 0.000 1.114 338 S HN 1.552 nan 8.310 nan 0.000 0.468 339 G N 0.293 109.129 108.800 0.061 0.000 2.249 339 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.273 339 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.273 339 G C -0.075 174.837 174.900 0.021 0.000 1.036 339 G CA 0.173 45.293 45.100 0.034 0.000 0.824 339 G HN 1.323 nan 8.290 nan 0.000 0.504 340 V N 0.361 120.302 119.914 0.046 0.000 2.406 340 V HA 0.658 4.778 4.120 -0.001 0.000 0.272 340 V C 0.626 176.750 176.094 0.049 0.000 1.043 340 V CA 0.550 62.866 62.300 0.027 0.000 0.915 340 V CB 1.756 33.621 31.823 0.070 0.000 0.988 340 V HN 0.547 nan 8.190 nan 0.000 0.466 341 S N 4.770 120.484 115.700 0.023 0.000 2.383 341 S HA 0.516 4.986 4.470 -0.001 0.000 0.196 341 S C -0.991 173.623 174.600 0.023 0.000 1.364 341 S CA -0.383 57.836 58.200 0.031 0.000 1.212 341 S CB 0.734 63.949 63.200 0.025 0.000 1.171 341 S HN 0.431 nan 8.310 nan 0.000 0.456 342 V N 4.805 124.741 119.914 0.036 0.000 2.378 342 V HA 0.725 4.844 4.120 -0.001 0.000 0.288 342 V C 0.221 176.339 176.094 0.040 0.000 1.016 342 V CA -0.385 61.934 62.300 0.032 0.000 0.840 342 V CB 1.430 33.274 31.823 0.035 0.000 0.994 342 V HN 0.892 nan 8.190 nan 0.000 0.431 343 T N 0.559 115.130 114.554 0.029 0.000 2.883 343 T HA 0.811 5.161 4.350 -0.001 0.000 0.296 343 T C 0.604 175.315 174.700 0.019 0.000 1.117 343 T CA 0.154 62.270 62.100 0.027 0.000 1.006 343 T CB 2.096 70.977 68.868 0.023 0.000 1.191 343 T HN 1.489 nan 8.240 nan 0.000 0.508 344 G N -0.038 108.772 108.800 0.016 0.000 2.339 344 G HA2 0.073 4.032 3.960 -0.001 0.000 0.209 344 G HA3 0.073 4.032 3.960 -0.001 0.000 0.209 344 G C 0.542 175.445 174.900 0.005 0.000 1.015 344 G CA 0.163 45.269 45.100 0.009 0.000 0.635 344 G HN 1.367 nan 8.290 nan 0.000 0.499 345 G N 0.171 108.977 108.800 0.010 0.000 2.537 345 G HA2 0.580 4.540 3.960 -0.001 0.000 0.297 345 G HA3 0.580 4.540 3.960 -0.001 0.000 0.297 345 G C 0.071 174.976 174.900 0.008 0.000 1.310 345 G CA -0.224 44.877 45.100 0.003 0.000 1.027 345 G HN 0.496 nan 8.290 nan 0.000 0.505 346 K N -0.150 120.250 120.400 -0.001 0.000 2.276 346 K HA 0.223 4.542 4.320 -0.001 0.000 0.259 346 K C -0.212 176.405 176.600 0.028 0.000 1.001 346 K CA 0.230 56.520 56.287 0.004 0.000 0.927 346 K CB 0.704 33.196 32.500 -0.013 0.000 0.969 346 K HN 0.259 nan 8.250 nan 0.000 0.490 347 K N 1.125 121.544 120.400 0.031 0.000 2.234 347 K HA 0.118 4.438 4.320 -0.001 0.000 0.277 347 K C -0.336 176.292 176.600 0.048 0.000 1.038 347 K CA -0.393 55.923 56.287 0.050 0.000 0.888 347 K CB 1.717 34.243 32.500 0.044 0.000 1.091 347 K HN 0.414 nan 8.250 nan 0.000 0.467 348 S N 1.540 117.286 115.700 0.076 0.000 2.537 348 S HA -0.032 4.438 4.470 -0.001 0.000 0.286 348 S C 1.157 175.794 174.600 0.063 0.000 1.299 348 S CA -0.324 57.919 58.200 0.071 0.000 1.067 348 S CB 0.247 63.539 63.200 0.153 0.000 0.864 348 S HN 0.705 nan 8.310 nan 0.000 0.494 349 T N 1.969 116.545 114.554 0.037 0.000 3.107 349 T HA 0.294 4.643 4.350 -0.001 0.000 0.249 349 T C 0.784 175.515 174.700 0.052 0.000 1.096 349 T CA 0.064 62.184 62.100 0.034 0.000 1.012 349 T CB -0.103 68.774 68.868 0.015 0.000 0.977 349 T HN 0.649 nan 8.240 nan 0.000 0.527 350 K N 0.159 120.613 120.400 0.090 0.000 2.413 350 K HA 0.326 4.645 4.320 -0.001 0.000 0.204 350 K C -0.096 176.649 176.600 0.242 0.000 1.041 350 K CA -0.443 55.929 56.287 0.142 0.000 1.082 350 K CB 0.310 32.879 32.500 0.115 0.000 0.871 350 K HN 0.338 nan 8.250 nan 0.000 0.535 351 c N 1.994 120.709 118.600 0.191 0.000 2.689 351 c HA 0.281 4.851 4.570 -0.001 0.000 0.409 351 c C 0.839 174.941 174.090 0.020 0.000 1.293 351 c CA -0.548 55.848 56.329 0.112 0.000 2.136 351 c CB 0.162 42.715 42.510 0.072 0.000 2.719 351 c HN 0.448 nan 8.230 nan 0.000 0.644 352 S N 1.871 117.544 115.700 -0.046 0.000 2.548 352 S HA 0.476 4.946 4.470 -0.001 0.000 0.276 352 S C -0.554 173.973 174.600 -0.122 0.000 1.129 352 S CA -0.628 57.532 58.200 -0.067 0.000 0.931 352 S CB 0.913 64.085 63.200 -0.047 0.000 1.068 352 S HN 0.846 nan 8.310 nan 0.000 0.480 353 N N 0.792 119.415 118.700 -0.129 0.000 2.740 353 N HA -0.134 4.606 4.740 -0.001 0.000 0.248 353 N C -0.569 174.775 175.510 -0.277 0.000 1.062 353 N CA 0.762 53.707 53.050 -0.175 0.000 0.704 353 N CB -1.383 37.013 38.487 -0.151 0.000 0.968 353 N HN 0.833 nan 8.380 nan 0.000 0.547 354 I N 1.148 121.549 120.570 -0.280 0.000 2.598 354 I HA 0.033 4.203 4.170 -0.001 0.000 0.284 354 I C -1.448 174.389 176.117 -0.466 0.000 1.140 354 I CA -1.188 59.865 61.300 -0.412 0.000 1.420 354 I CB 0.131 37.943 38.000 -0.313 0.000 1.387 354 I HN -0.170 nan 8.210 nan 0.000 0.553 355 P HA -0.043 nan 4.420 nan 0.000 0.256 355 P C -0.406 176.689 177.300 -0.341 0.000 1.173 355 P CA 0.042 62.800 63.100 -0.571 0.000 0.768 355 P CB 0.128 31.319 31.700 -0.848 0.000 0.758 356 S N 2.551 118.109 115.700 -0.237 0.000 2.549 356 S HA 0.380 4.849 4.470 -0.001 0.000 0.283 356 S C 1.419 175.949 174.600 -0.116 0.000 1.320 356 S CA 0.071 58.177 58.200 -0.158 0.000 1.058 356 S CB 0.257 63.385 63.200 -0.121 0.000 0.882 356 S HN 0.924 nan 8.310 nan 0.000 0.498 357 G N 1.802 110.549 108.800 -0.088 0.000 2.166 357 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.260 357 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.260 357 G C 0.879 175.761 174.900 -0.029 0.000 0.986 357 G CA 0.760 45.831 45.100 -0.049 0.000 0.683 357 G HN 1.694 nan 8.290 nan 0.000 0.527 358 S N -0.992 114.674 115.700 -0.057 0.000 2.496 358 S HA 0.383 4.853 4.470 -0.001 0.000 0.224 358 S C 2.365 176.987 174.600 0.036 0.000 0.996 358 S CA 1.430 59.630 58.200 0.000 0.000 0.927 358 S CB 0.145 63.325 63.200 -0.034 0.000 0.774 358 S HN 2.354 nan 8.310 nan 0.000 0.524 359 G N 0.926 109.723 108.800 -0.006 0.000 2.225 359 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.254 359 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.254 359 G C 0.276 175.183 174.900 0.011 0.000 0.988 359 G CA -0.036 45.096 45.100 0.054 0.000 0.625 359 G HN 1.334 nan 8.290 nan 0.000 0.527 360 A N 0.051 122.696 122.820 -0.292 0.000 2.440 360 A HA 0.908 5.227 4.320 -0.001 0.000 0.251 360 A C 0.583 177.952 177.584 -0.358 0.000 1.089 360 A CA 1.254 52.840 52.037 -0.752 0.000 0.779 360 A CB 0.724 18.833 19.000 -1.486 0.000 1.022 360 A HN 2.250 nan 8.150 nan 0.000 0.492 361 A N 1.446 124.148 122.820 -0.196 0.000 2.589 361 A HA 0.590 4.909 4.320 -0.001 0.000 0.296 361 A C -0.356 177.250 177.584 0.037 0.000 1.062 361 A CA -0.461 51.542 52.037 -0.056 0.000 0.686 361 A CB 0.518 19.523 19.000 0.009 0.000 1.282 361 A HN 1.034 nan 8.150 nan 0.000 0.404 362 c N 0.000 118.622 118.600 0.037 0.000 2.653 362 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 362 c CA 0.000 56.384 56.329 0.091 0.000 1.963 362 c CB 0.000 42.566 42.510 0.094 0.000 2.134 362 c HN 0.000 nan 8.230 nan 0.000 0.568