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_A 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 0.000 177.549 177.584 -0.059 0.000 1.274 24 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 24 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 25 S N -0.660 115.012 115.700 -0.047 0.000 2.374 25 S HA -0.104 4.325 4.470 -0.068 0.000 0.227 25 S C 0.687 175.219 174.600 -0.113 0.000 1.037 25 S CA 1.911 60.079 58.200 -0.054 0.000 1.024 25 S CB -0.445 62.742 63.200 -0.021 0.000 0.861 25 S HN 1.070 nan 8.310 nan 0.000 0.456 26 c N 1.280 119.777 118.600 -0.171 0.000 2.551 26 c HA 0.611 5.140 4.570 -0.068 0.000 0.332 26 c C -0.132 173.654 174.090 -0.507 0.000 1.139 26 c CA -1.039 55.047 56.329 -0.405 0.000 1.328 26 c CB 1.477 43.733 42.510 -0.423 0.000 1.903 26 c HN 0.211 nan 8.230 nan 0.000 0.459 27 T N 3.091 117.289 114.554 -0.594 0.000 2.792 27 T HA 0.677 4.986 4.350 -0.068 0.000 0.280 27 T C -0.938 173.429 174.700 -0.555 0.000 0.990 27 T CA -0.103 61.745 62.100 -0.419 0.000 0.960 27 T CB 0.462 69.209 68.868 -0.202 0.000 0.939 27 T HN 0.370 nan 8.240 nan 0.000 0.439 28 F N 1.582 121.511 119.950 -0.035 0.000 2.520 28 F HA 0.443 4.929 4.527 -0.068 0.000 0.322 28 F C 1.479 177.260 175.800 -0.031 0.000 1.103 28 F CA -1.107 56.872 58.000 -0.035 0.000 0.926 28 F CB 1.995 40.967 39.000 -0.047 0.000 1.154 28 F HN 0.588 nan 8.300 nan 0.000 0.453 29 T N -2.939 111.713 114.554 0.163 0.000 3.085 29 T HA 0.209 4.519 4.350 -0.068 0.000 0.264 29 T C -0.401 174.342 174.700 0.072 0.000 1.019 29 T CA -0.185 61.968 62.100 0.090 0.000 0.910 29 T CB -0.338 68.562 68.868 0.053 0.000 1.059 29 T HN 0.482 nan 8.240 nan 0.000 0.542 30 D N -0.081 120.377 120.400 0.096 0.000 2.649 30 D HA 0.711 5.310 4.640 -0.068 0.000 0.249 30 D C 1.130 177.409 176.300 -0.035 0.000 1.112 30 D CA -0.383 53.634 54.000 0.030 0.000 0.850 30 D CB 1.754 42.575 40.800 0.035 0.000 1.399 30 D HN 0.017 nan 8.370 nan 0.000 0.503 31 A N 3.414 126.199 122.820 -0.060 0.000 1.855 31 A HA 0.052 4.331 4.320 -0.068 0.000 0.215 31 A C 2.129 179.619 177.584 -0.156 0.000 1.191 31 A CA 1.728 53.704 52.037 -0.102 0.000 0.613 31 A CB -1.025 17.936 19.000 -0.066 0.000 0.829 31 A HN 0.678 nan 8.150 nan 0.000 0.442 32 A N -0.131 122.616 122.820 -0.120 0.000 1.940 32 A HA 0.130 4.409 4.320 -0.068 0.000 0.219 32 A C 2.497 179.968 177.584 -0.187 0.000 1.176 32 A CA 2.195 54.153 52.037 -0.132 0.000 0.631 32 A CB -1.032 17.915 19.000 -0.088 0.000 0.814 32 A HN 1.083 nan 8.150 nan 0.000 0.446 33 A N -0.053 122.656 122.820 -0.185 0.000 1.883 33 A HA 0.107 4.386 4.320 -0.068 0.000 0.217 33 A C 2.533 179.679 177.584 -0.730 0.000 1.186 33 A CA 2.285 54.179 52.037 -0.238 0.000 0.624 33 A CB -1.103 17.893 19.000 -0.007 0.000 0.822 33 A HN 1.109 nan 8.150 nan 0.000 0.444 34 A N -0.157 122.054 122.820 -1.015 0.000 1.908 34 A HA -0.109 4.170 4.320 -0.068 0.000 0.218 34 A C 2.131 179.271 177.584 -0.740 0.000 1.181 34 A CA 1.643 52.794 52.037 -1.476 0.000 0.627 34 A CB -0.630 17.932 19.000 -0.730 0.000 0.818 34 A HN 0.513 nan 8.150 nan 0.000 0.445 35 I N -0.771 119.536 120.570 -0.439 0.000 2.252 35 I HA -0.218 3.911 4.170 -0.068 0.000 0.245 35 I C 2.480 178.463 176.117 -0.225 0.000 1.102 35 I CA 1.742 62.877 61.300 -0.276 0.000 1.385 35 I CB -0.163 37.718 38.000 -0.199 0.000 1.064 35 I HN 0.268 nan 8.210 nan 0.000 0.414 36 K N 1.525 121.789 120.400 -0.226 0.000 2.057 36 K HA -0.107 4.172 4.320 -0.068 0.000 0.207 36 K C 1.833 178.360 176.600 -0.121 0.000 1.049 36 K CA 1.881 58.081 56.287 -0.144 0.000 0.931 36 K CB -0.674 31.759 32.500 -0.112 0.000 0.714 36 K HN 0.280 nan 8.250 nan 0.000 0.440 37 G N 0.509 109.200 108.800 -0.181 0.000 2.838 37 G HA2 -0.092 3.827 3.960 -0.068 0.000 0.210 37 G HA3 -0.092 3.827 3.960 -0.068 0.000 0.210 37 G C 1.052 175.973 174.900 0.035 0.000 1.153 37 G CA 0.347 45.439 45.100 -0.013 0.000 0.778 37 G HN 0.492 nan 8.290 nan 0.000 0.539 38 K N 0.838 121.197 120.400 -0.068 0.000 2.059 38 K HA -0.048 4.231 4.320 -0.068 0.000 0.212 38 K C 2.330 178.952 176.600 0.036 0.000 1.050 38 K CA 1.640 57.925 56.287 -0.003 0.000 0.927 38 K CB -0.523 31.927 32.500 -0.083 0.000 0.714 38 K HN 0.107 nan 8.250 nan 0.000 0.447 39 A N 0.783 123.610 122.820 0.012 0.000 2.209 39 A HA 0.039 4.318 4.320 -0.068 0.000 0.212 39 A C 1.690 179.293 177.584 0.033 0.000 1.158 39 A CA 1.072 53.121 52.037 0.020 0.000 0.742 39 A CB -0.183 18.821 19.000 0.006 0.000 0.790 39 A HN 0.369 nan 8.150 nan 0.000 0.472 40 S N -1.242 114.486 115.700 0.046 0.000 2.556 40 S HA 0.106 4.535 4.470 -0.068 0.000 0.216 40 S C 0.133 174.766 174.600 0.056 0.000 0.970 40 S CA -0.182 58.046 58.200 0.047 0.000 0.912 40 S CB -0.246 62.983 63.200 0.049 0.000 0.790 40 S HN 0.584 nan 8.310 nan 0.000 0.504 41 c N 2.611 121.255 118.600 0.074 0.000 2.281 41 c HA 0.390 4.919 4.570 -0.068 0.000 0.325 41 c C 2.064 176.189 174.090 0.058 0.000 1.282 41 c CA -0.876 55.496 56.329 0.073 0.000 1.640 41 c CB 0.387 42.972 42.510 0.125 0.000 2.288 41 c HN 0.617 nan 8.230 nan 0.000 0.507 42 T N -0.404 114.173 114.554 0.038 0.000 2.942 42 T HA 0.008 4.317 4.350 -0.068 0.000 0.265 42 T C 0.617 175.340 174.700 0.038 0.000 1.062 42 T CA 0.852 62.973 62.100 0.035 0.000 1.139 42 T CB -0.083 68.799 68.868 0.023 0.000 0.883 42 T HN 0.746 nan 8.240 nan 0.000 0.468 43 S N 0.290 116.008 115.700 0.030 0.000 2.536 43 S HA 0.758 5.187 4.470 -0.068 0.000 0.287 43 S C -1.027 173.588 174.600 0.025 0.000 1.101 43 S CA -1.110 57.108 58.200 0.029 0.000 0.950 43 S CB 1.736 64.943 63.200 0.011 0.000 1.056 43 S HN 0.363 nan 8.310 nan 0.000 0.481 44 I N 2.204 122.800 120.570 0.043 0.000 2.545 44 I HA 0.479 4.608 4.170 -0.068 0.000 0.292 44 I C -1.047 175.078 176.117 0.014 0.000 1.040 44 I CA -0.929 60.403 61.300 0.054 0.000 1.068 44 I CB 1.922 40.007 38.000 0.142 0.000 1.251 44 I HN 0.589 nan 8.210 nan 0.000 0.424 45 I N 6.454 127.010 120.570 -0.024 0.000 2.378 45 I HA 0.352 4.481 4.170 -0.068 0.000 0.291 45 I C -0.625 175.485 176.117 -0.012 0.000 0.992 45 I CA -0.547 60.733 61.300 -0.035 0.000 1.154 45 I CB 1.571 39.546 38.000 -0.040 0.000 1.315 45 I HN 0.288 nan 8.210 nan 0.000 0.448 46 L N 6.797 127.971 121.223 -0.082 0.000 2.272 46 L HA 0.380 4.679 4.340 -0.068 0.000 0.284 46 L C 0.054 176.923 176.870 -0.000 0.000 1.045 46 L CA -0.110 54.687 54.840 -0.072 0.000 0.842 46 L CB 0.310 42.169 42.059 -0.333 0.000 1.224 46 L HN 0.617 nan 8.230 nan 0.000 0.430 47 N N 3.049 121.780 118.700 0.051 0.000 2.558 47 N HA 0.251 4.950 4.740 -0.068 0.000 0.242 47 N C 0.777 176.333 175.510 0.077 0.000 0.979 47 N CA 0.143 53.235 53.050 0.069 0.000 0.931 47 N CB 1.173 39.685 38.487 0.041 0.000 1.122 47 N HN 0.832 nan 8.380 nan 0.000 0.508 48 G N 3.590 112.452 108.800 0.103 0.000 2.225 48 G HA2 -0.270 3.649 3.960 -0.068 0.000 0.267 48 G HA3 -0.270 3.649 3.960 -0.068 0.000 0.267 48 G C 0.210 175.137 174.900 0.045 0.000 1.024 48 G CA -0.073 45.074 45.100 0.079 0.000 0.784 48 G HN 0.645 nan 8.290 nan 0.000 0.507 49 I N 0.251 120.846 120.570 0.043 0.000 2.618 49 I HA 0.134 4.263 4.170 -0.068 0.000 0.284 49 I C 0.949 177.020 176.117 -0.077 0.000 1.146 49 I CA -0.145 61.152 61.300 -0.005 0.000 1.425 49 I CB 1.013 39.011 38.000 -0.002 0.000 1.383 49 I HN -0.093 nan 8.210 nan 0.000 0.562 50 V N 8.071 127.946 119.914 -0.066 0.000 2.353 50 V HA 0.118 4.197 4.120 -0.068 0.000 0.264 50 V C 0.275 176.316 176.094 -0.089 0.000 1.049 50 V CA -0.577 61.668 62.300 -0.092 0.000 0.896 50 V CB 1.013 32.816 31.823 -0.034 0.000 1.025 50 V HN 0.378 nan 8.190 nan 0.000 0.475 51 V N 8.502 128.321 119.914 -0.159 0.000 2.455 51 V HA 0.206 4.285 4.120 -0.068 0.000 0.273 51 V C -1.959 174.170 176.094 0.058 0.000 1.045 51 V CA -1.680 60.597 62.300 -0.038 0.000 0.976 51 V CB 0.997 32.840 31.823 0.033 0.000 0.993 51 V HN 0.711 nan 8.190 nan 0.000 0.475 52 P HA 0.038 nan 4.420 nan 0.000 0.264 52 P C -0.054 177.256 177.300 0.017 0.000 1.179 52 P CA 0.210 63.313 63.100 0.005 0.000 0.763 52 P CB 0.397 32.073 31.700 -0.040 0.000 0.806 53 A N 3.526 126.352 122.820 0.009 0.000 2.567 53 A HA 0.366 4.645 4.320 -0.068 0.000 0.240 53 A C 1.587 179.012 177.584 -0.265 0.000 1.053 53 A CA 0.774 52.799 52.037 -0.020 0.000 0.755 53 A CB -1.372 17.622 19.000 -0.009 0.000 0.978 53 A HN 0.916 nan 8.150 nan 0.000 0.507 54 G N 1.665 110.140 108.800 -0.541 0.000 2.148 54 G HA2 -0.117 3.802 3.960 -0.068 0.000 0.254 54 G HA3 -0.117 3.802 3.960 -0.068 0.000 0.254 54 G C 0.460 174.435 174.900 -1.541 0.000 0.981 54 G CA 1.326 45.517 45.100 -1.515 0.000 0.670 54 G HN 2.401 nan 8.290 nan 0.000 0.528 55 T N -2.536 111.602 114.554 -0.694 0.000 2.924 55 T HA 0.715 5.024 4.350 -0.068 0.000 0.291 55 T C -0.151 174.633 174.700 0.140 0.000 1.045 55 T CA 0.184 62.100 62.100 -0.306 0.000 1.015 55 T CB 2.426 71.203 68.868 -0.152 0.000 1.103 55 T HN 0.316 nan 8.240 nan 0.000 0.496 56 T N 2.877 117.532 114.554 0.167 0.000 2.845 56 T HA 0.381 4.690 4.350 -0.068 0.000 0.288 56 T C 0.002 174.727 174.700 0.042 0.000 0.980 56 T CA -0.591 61.598 62.100 0.148 0.000 1.071 56 T CB 0.776 69.672 68.868 0.047 0.000 0.941 56 T HN 0.618 nan 8.240 nan 0.000 0.487 57 L N 4.379 125.638 121.223 0.061 0.000 2.505 57 L HA 0.196 4.495 4.340 -0.068 0.000 0.279 57 L C 0.090 176.850 176.870 -0.183 0.000 1.211 57 L CA -0.192 54.635 54.840 -0.021 0.000 1.059 57 L CB -0.806 41.310 42.059 0.096 0.000 1.340 57 L HN 0.489 nan 8.230 nan 0.000 0.447 58 D N 5.042 125.327 120.400 -0.192 0.000 2.422 58 D HA 0.096 4.695 4.640 -0.068 0.000 0.227 58 D C 0.215 176.325 176.300 -0.316 0.000 1.190 58 D CA -0.108 53.753 54.000 -0.231 0.000 0.905 58 D CB 0.588 41.300 40.800 -0.146 0.000 1.034 58 D HN 0.388 nan 8.370 nan 0.000 0.507 59 M N 2.815 122.108 119.600 -0.512 0.000 2.756 59 M HA 0.065 4.504 4.480 -0.068 0.000 0.320 59 M C 0.389 176.460 176.300 -0.381 0.000 1.245 59 M CA -0.205 54.729 55.300 -0.609 0.000 0.972 59 M CB -0.500 31.291 32.600 -1.350 0.000 1.327 59 M HN 0.262 nan 8.290 nan 0.000 0.505 60 T N -2.480 111.944 114.554 -0.217 0.000 2.868 60 T HA 0.515 4.824 4.350 -0.068 0.000 0.292 60 T C 1.211 175.887 174.700 -0.040 0.000 1.028 60 T CA 0.416 62.472 62.100 -0.074 0.000 1.059 60 T CB 1.305 70.150 68.868 -0.038 0.000 0.991 60 T HN 0.685 nan 8.240 nan 0.000 0.531 61 G N 1.140 109.946 108.800 0.010 0.000 2.221 61 G HA2 -0.195 3.724 3.960 -0.068 0.000 0.265 61 G HA3 -0.195 3.724 3.960 -0.068 0.000 0.265 61 G C -0.022 174.889 174.900 0.017 0.000 1.041 61 G CA 0.145 45.253 45.100 0.014 0.000 0.807 61 G HN 0.908 nan 8.290 nan 0.000 0.502 62 L N -0.468 120.779 121.223 0.040 0.000 2.452 62 L HA 0.263 4.562 4.340 -0.068 0.000 0.267 62 L C 1.405 178.308 176.870 0.055 0.000 1.188 62 L CA -0.361 54.512 54.840 0.054 0.000 0.821 62 L CB 0.558 42.680 42.059 0.104 0.000 1.102 62 L HN 0.163 nan 8.230 nan 0.000 0.470 63 K N 1.696 122.126 120.400 0.049 0.000 2.484 63 K HA -0.012 4.267 4.320 -0.068 0.000 0.280 63 K C 0.217 176.849 176.600 0.052 0.000 1.013 63 K CA -0.073 56.241 56.287 0.044 0.000 1.029 63 K CB 0.649 33.172 32.500 0.040 0.000 0.902 63 K HN 0.609 nan 8.250 nan 0.000 0.481 64 S N 2.782 118.510 115.700 0.046 0.000 2.563 64 S HA 0.130 4.559 4.470 -0.068 0.000 0.294 64 S C 0.975 175.601 174.600 0.044 0.000 1.279 64 S CA 1.114 59.343 58.200 0.047 0.000 1.069 64 S CB -0.104 63.119 63.200 0.038 0.000 0.828 64 S HN 0.912 nan 8.310 nan 0.000 0.497 65 G N 3.254 112.083 108.800 0.048 0.000 2.157 65 G HA2 -0.220 3.699 3.960 -0.068 0.000 0.239 65 G HA3 -0.220 3.699 3.960 -0.068 0.000 0.239 65 G C 0.192 175.121 174.900 0.048 0.000 0.982 65 G CA 0.182 45.306 45.100 0.041 0.000 0.650 65 G HN 0.959 nan 8.290 nan 0.000 0.527 66 T N 2.063 116.656 114.554 0.065 0.000 2.901 66 T HA 0.484 4.793 4.350 -0.068 0.000 0.301 66 T C 0.540 175.290 174.700 0.083 0.000 1.012 66 T CA 0.915 63.060 62.100 0.075 0.000 1.135 66 T CB 1.196 70.121 68.868 0.095 0.000 0.936 66 T HN 0.226 nan 8.240 nan 0.000 0.539 67 T N 3.430 118.026 114.554 0.069 0.000 2.795 67 T HA 0.517 4.826 4.350 -0.068 0.000 0.282 67 T C -0.255 174.497 174.700 0.086 0.000 0.980 67 T CA -0.557 61.584 62.100 0.068 0.000 1.012 67 T CB 0.881 69.773 68.868 0.040 0.000 0.936 67 T HN 0.327 nan 8.240 nan 0.000 0.457 68 V N 3.579 123.556 119.914 0.106 0.000 2.531 68 V HA 0.525 4.604 4.120 -0.068 0.000 0.301 68 V C -0.019 176.115 176.094 0.067 0.000 1.034 68 V CA -0.774 61.596 62.300 0.118 0.000 0.865 68 V CB 2.019 34.018 31.823 0.292 0.000 0.995 68 V HN 0.951 nan 8.190 nan 0.000 0.424 69 T N 5.139 119.695 114.554 0.004 0.000 2.812 69 T HA 0.611 4.920 4.350 -0.068 0.000 0.282 69 T C -0.593 174.069 174.700 -0.063 0.000 0.990 69 T CA -0.197 61.910 62.100 0.013 0.000 0.960 69 T CB 0.753 69.630 68.868 0.015 0.000 0.948 69 T HN 0.274 nan 8.240 nan 0.000 0.438 70 F N 2.812 122.754 119.950 -0.013 0.000 2.427 70 F HA 0.439 4.925 4.527 -0.070 0.000 0.352 70 F C 0.831 176.620 175.800 -0.018 0.000 1.100 70 F CA -0.322 57.681 58.000 0.004 0.000 1.191 70 F CB 0.918 39.924 39.000 0.010 0.000 1.128 70 F HN 0.379 nan 8.300 nan 0.000 0.533 71 Q N 1.950 121.887 119.800 0.229 0.000 2.451 71 Q HA 0.591 4.890 4.340 -0.068 0.000 0.281 71 Q C 0.269 176.410 176.000 0.234 0.000 1.099 71 Q CA -0.252 55.676 55.803 0.209 0.000 0.806 71 Q CB 2.331 31.136 28.738 0.112 0.000 1.419 71 Q HN 0.891 nan 8.270 nan 0.000 0.427 72 G N 2.413 111.337 108.800 0.206 0.000 2.601 72 G HA2 -0.331 3.588 3.960 -0.068 0.000 0.261 72 G HA3 -0.331 3.588 3.960 -0.068 0.000 0.261 72 G C -0.810 174.201 174.900 0.186 0.000 1.289 72 G CA 0.288 45.483 45.100 0.158 0.000 0.920 72 G HN 0.645 nan 8.290 nan 0.000 0.571 73 K N 0.329 120.808 120.400 0.132 0.000 2.293 73 K HA 0.569 4.848 4.320 -0.068 0.000 0.267 73 K C -0.185 176.481 176.600 0.110 0.000 1.010 73 K CA -0.212 56.146 56.287 0.119 0.000 0.875 73 K CB 0.650 33.193 32.500 0.072 0.000 1.106 73 K HN 0.534 nan 8.250 nan 0.000 0.450 74 T N 3.091 117.736 114.554 0.151 0.000 2.832 74 T HA 0.221 4.530 4.350 -0.068 0.000 0.296 74 T C -0.014 174.633 174.700 -0.088 0.000 0.968 74 T CA -0.337 61.797 62.100 0.056 0.000 1.107 74 T CB 1.105 70.102 68.868 0.214 0.000 0.916 74 T HN 0.776 nan 8.240 nan 0.000 0.517 75 T N -0.037 114.346 114.554 -0.286 0.000 2.831 75 T HA 0.833 5.142 4.350 -0.068 0.000 0.287 75 T C -1.244 173.087 174.700 -0.615 0.000 1.070 75 T CA -0.884 61.064 62.100 -0.252 0.000 1.010 75 T CB 1.175 70.033 68.868 -0.016 0.000 1.264 75 T HN 0.325 nan 8.240 nan 0.000 0.532 76 F N -0.614 119.444 119.950 0.180 0.000 2.591 76 F HA 0.666 5.149 4.527 -0.074 0.000 0.309 76 F C 0.831 176.764 175.800 0.222 0.000 1.098 76 F CA -0.958 57.171 58.000 0.216 0.000 0.937 76 F CB 1.873 41.044 39.000 0.284 0.000 1.250 76 F HN 1.044 nan 8.300 nan 0.000 0.447 77 G N 0.366 109.363 108.800 0.329 0.000 2.594 77 G HA2 0.176 4.095 3.960 -0.068 0.000 0.243 77 G HA3 0.176 4.095 3.960 -0.068 0.000 0.243 77 G C -1.720 173.384 174.900 0.340 0.000 1.229 77 G CA -0.161 45.083 45.100 0.240 0.000 0.843 77 G HN 0.643 nan 8.290 nan 0.000 0.578 78 Y N 0.804 121.146 120.300 0.071 0.000 2.327 78 Y HA 0.555 5.079 4.550 -0.043 0.000 0.336 78 Y C 0.341 176.269 175.900 0.046 0.000 1.035 78 Y CA -0.337 57.731 58.100 -0.053 0.000 1.165 78 Y CB 0.903 39.160 38.460 -0.339 0.000 1.181 78 Y HN 0.487 nan 8.280 nan 0.000 0.494 79 K N 4.300 124.494 120.400 -0.343 0.000 2.546 79 K HA 0.273 4.552 4.320 -0.068 0.000 0.264 79 K C -1.541 175.050 176.600 -0.015 0.000 0.937 79 K CA -0.695 55.425 56.287 -0.279 0.000 0.833 79 K CB 1.468 33.870 32.500 -0.165 0.000 1.378 79 K HN 0.697 nan 8.250 nan 0.000 0.432 80 E N 4.371 124.542 120.200 -0.048 0.000 1.996 80 E HA 0.164 4.473 4.350 -0.068 0.000 0.280 80 E C -0.826 175.969 176.600 0.325 0.000 1.092 80 E CA -0.180 56.347 56.400 0.212 0.000 0.862 80 E CB 0.427 30.203 29.700 0.128 0.000 1.066 80 E HN 0.386 nan 8.360 nan 0.000 0.396 81 W N 2.086 123.400 121.300 0.024 0.000 2.959 81 W HA 0.302 4.918 4.660 -0.072 0.000 0.358 81 W C -0.266 176.209 176.519 -0.074 0.000 1.228 81 W CA -0.711 56.618 57.345 -0.025 0.000 1.183 81 W CB 0.358 29.797 29.460 -0.035 0.000 1.467 81 W HN 0.139 nan 8.180 nan 0.000 0.578 82 E N 0.849 120.879 120.200 -0.283 0.000 2.478 82 E HA 0.273 4.582 4.350 -0.068 0.000 0.194 82 E C 1.307 177.380 176.600 -0.879 0.000 1.045 82 E CA 1.175 57.307 56.400 -0.447 0.000 0.868 82 E CB 0.273 29.872 29.700 -0.169 0.000 0.885 82 E HN 0.781 nan 8.360 nan 0.000 0.505 83 G N 2.658 110.332 108.800 -1.877 0.000 2.693 83 G HA2 -0.224 3.695 3.960 -0.068 0.000 0.226 83 G HA3 -0.224 3.695 3.960 -0.068 0.000 0.226 83 G C -2.520 171.718 174.900 -1.103 0.000 1.354 83 G CA -0.410 43.547 45.100 -1.905 0.000 0.873 83 G HN 0.067 nan 8.290 nan 0.000 0.562 84 P HA 0.387 nan 4.420 nan 0.000 0.277 84 P C 1.289 178.223 177.300 -0.609 0.000 1.240 84 P CA -0.521 61.968 63.100 -1.018 0.000 0.798 84 P CB 0.799 31.635 31.700 -1.440 0.000 0.979 85 L N 1.135 122.032 121.223 -0.543 0.000 2.093 85 L HA 0.048 4.347 4.340 -0.068 0.000 0.208 85 L C 1.146 177.931 176.870 -0.141 0.000 1.085 85 L CA 1.348 56.017 54.840 -0.285 0.000 0.755 85 L CB -0.315 41.336 42.059 -0.679 0.000 0.904 85 L HN 0.340 nan 8.230 nan 0.000 0.435 86 I N -1.743 118.578 120.570 -0.415 0.000 2.686 86 I HA 0.279 4.408 4.170 -0.068 0.000 0.295 86 I C -0.584 175.156 176.117 -0.627 0.000 1.114 86 I CA -0.328 60.715 61.300 -0.427 0.000 1.038 86 I CB 2.341 40.057 38.000 -0.474 0.000 1.238 86 I HN -0.240 nan 8.210 nan 0.000 0.420 87 S N 4.623 120.004 115.700 -0.531 0.000 2.575 87 S HA 0.729 5.158 4.470 -0.068 0.000 0.278 87 S C -1.536 172.826 174.600 -0.396 0.000 1.139 87 S CA -0.325 57.632 58.200 -0.405 0.000 0.954 87 S CB 0.846 63.890 63.200 -0.260 0.000 1.054 87 S HN 0.365 nan 8.310 nan 0.000 0.483 88 F N 2.518 122.347 119.950 -0.203 0.000 2.551 88 F HA 0.733 5.219 4.527 -0.069 0.000 0.316 88 F C 0.422 176.260 175.800 0.063 0.000 1.089 88 F CA -0.169 57.815 58.000 -0.027 0.000 0.915 88 F CB 2.438 41.489 39.000 0.086 0.000 1.186 88 F HN 0.624 nan 8.300 nan 0.000 0.456 89 S N 1.429 117.274 115.700 0.243 0.000 2.570 89 S HA 0.988 5.417 4.470 -0.068 0.000 0.270 89 S C -0.690 174.011 174.600 0.168 0.000 1.149 89 S CA -0.242 58.077 58.200 0.198 0.000 0.837 89 S CB 1.927 65.209 63.200 0.138 0.000 1.124 89 S HN 1.626 nan 8.310 nan 0.000 0.465 90 G N 0.256 109.140 108.800 0.140 0.000 2.369 90 G HA2 0.399 4.318 3.960 -0.068 0.000 0.295 90 G HA3 0.399 4.318 3.960 -0.068 0.000 0.295 90 G C -1.241 173.719 174.900 0.099 0.000 1.298 90 G CA -0.295 44.872 45.100 0.112 0.000 0.940 90 G HN 1.057 nan 8.290 nan 0.000 0.536 91 T N 1.268 115.870 114.554 0.079 0.000 2.829 91 T HA 0.585 4.894 4.350 -0.068 0.000 0.280 91 T C 0.336 175.073 174.700 0.062 0.000 0.999 91 T CA -0.042 62.097 62.100 0.064 0.000 0.983 91 T CB 1.233 70.130 68.868 0.048 0.000 0.968 91 T HN 1.050 nan 8.240 nan 0.000 0.446 92 N N 1.198 119.931 118.700 0.055 0.000 2.735 92 N HA -0.131 4.568 4.740 -0.068 0.000 0.248 92 N C -0.652 174.892 175.510 0.058 0.000 1.083 92 N CA 0.426 53.504 53.050 0.046 0.000 0.703 92 N CB -1.093 37.415 38.487 0.035 0.000 1.005 92 N HN 0.473 nan 8.380 nan 0.000 0.550 93 I N 0.630 121.246 120.570 0.076 0.000 2.365 93 I HA 0.203 4.332 4.170 -0.068 0.000 0.291 93 I C 0.719 176.876 176.117 0.067 0.000 1.004 93 I CA -0.224 61.131 61.300 0.093 0.000 1.311 93 I CB 0.863 38.950 38.000 0.146 0.000 1.401 93 I HN -0.006 nan 8.210 nan 0.000 0.491 94 N N 7.103 125.837 118.700 0.057 0.000 2.392 94 N HA 0.500 5.199 4.740 -0.068 0.000 0.283 94 N C -0.775 174.752 175.510 0.029 0.000 1.003 94 N CA -0.394 52.676 53.050 0.035 0.000 0.892 94 N CB 2.545 41.046 38.487 0.023 0.000 1.193 94 N HN 0.417 nan 8.380 nan 0.000 0.487 95 I N 2.542 123.111 120.570 -0.003 0.000 2.382 95 I HA 0.293 4.422 4.170 -0.068 0.000 0.285 95 I C -0.461 175.683 176.117 0.046 0.000 1.007 95 I CA -0.658 60.627 61.300 -0.026 0.000 1.142 95 I CB 0.975 38.839 38.000 -0.227 0.000 1.289 95 I HN 0.247 nan 8.210 nan 0.000 0.453 96 N N 3.819 122.575 118.700 0.093 0.000 2.380 96 N HA 0.657 5.356 4.740 -0.068 0.000 0.290 96 N C -0.433 175.113 175.510 0.060 0.000 1.236 96 N CA -0.626 52.463 53.050 0.065 0.000 0.780 96 N CB 2.355 40.863 38.487 0.035 0.000 1.438 96 N HN 0.631 nan 8.380 nan 0.000 0.491 97 G N -0.908 107.857 108.800 -0.059 0.000 2.470 97 G HA2 0.639 4.558 3.960 -0.068 0.000 0.320 97 G HA3 0.639 4.558 3.960 -0.068 0.000 0.320 97 G C -0.522 174.301 174.900 -0.128 0.000 1.245 97 G CA -0.450 44.392 45.100 -0.430 0.000 0.935 97 G HN 0.619 nan 8.290 nan 0.000 0.476 98 A N 1.937 124.714 122.820 -0.072 0.000 2.332 98 A HA 0.659 4.938 4.320 -0.068 0.000 0.258 98 A C 1.091 178.815 177.584 0.234 0.000 1.087 98 A CA -0.067 52.029 52.037 0.099 0.000 0.802 98 A CB 0.578 19.633 19.000 0.093 0.000 1.042 98 A HN 1.296 nan 8.150 nan 0.000 0.489 99 S N -0.001 115.793 115.700 0.156 0.000 2.563 99 S HA 0.365 4.794 4.470 -0.068 0.000 0.294 99 S C 1.487 176.177 174.600 0.151 0.000 1.279 99 S CA 1.307 59.592 58.200 0.141 0.000 1.069 99 S CB -0.435 62.816 63.200 0.086 0.000 0.828 99 S HN 2.477 nan 8.310 nan 0.000 0.497 100 G N 3.262 112.139 108.800 0.127 0.000 2.225 100 G HA2 -0.245 3.674 3.960 -0.068 0.000 0.254 100 G HA3 -0.245 3.674 3.960 -0.068 0.000 0.254 100 G C 0.191 175.148 174.900 0.094 0.000 0.988 100 G CA 0.485 45.638 45.100 0.088 0.000 0.625 100 G HN 1.311 nan 8.290 nan 0.000 0.527 101 H N 1.141 120.267 119.070 0.094 0.000 2.607 101 H HA 0.706 5.221 4.556 -0.069 0.000 0.367 101 H C 0.167 175.560 175.328 0.107 0.000 1.181 101 H CA 0.755 56.876 56.048 0.121 0.000 1.402 101 H CB 1.353 31.221 29.762 0.176 0.000 1.474 101 H HN 0.776 nan 8.280 nan 0.000 0.596 102 S N 2.084 117.719 115.700 -0.109 0.000 2.588 102 S HA 0.571 5.000 4.470 -0.068 0.000 0.275 102 S C -0.658 174.010 174.600 0.113 0.000 1.130 102 S CA -1.062 57.039 58.200 -0.165 0.000 0.855 102 S CB 1.369 64.518 63.200 -0.085 0.000 1.116 102 S HN 0.609 nan 8.310 nan 0.000 0.472 103 I N 1.899 122.535 120.570 0.110 0.000 2.405 103 I HA 0.353 4.482 4.170 -0.068 0.000 0.280 103 I C -1.097 175.106 176.117 0.143 0.000 1.027 103 I CA -0.237 61.188 61.300 0.209 0.000 1.161 103 I CB 1.231 39.401 38.000 0.283 0.000 1.300 103 I HN 0.625 nan 8.210 nan 0.000 0.463 104 D N 5.431 125.935 120.400 0.174 0.000 2.427 104 D HA 0.254 4.853 4.640 -0.068 0.000 0.226 104 D C 0.501 176.942 176.300 0.235 0.000 1.076 104 D CA -0.445 53.629 54.000 0.122 0.000 0.849 104 D CB 1.339 42.189 40.800 0.083 0.000 1.052 104 D HN 0.492 nan 8.370 nan 0.000 0.515 105 C N 2.497 121.887 119.300 0.150 0.000 2.562 105 C HA 0.081 4.500 4.460 -0.068 0.000 0.266 105 C C 0.957 176.078 174.990 0.217 0.000 1.382 105 C CA -0.337 58.802 59.018 0.201 0.000 1.742 105 C CB -1.014 26.614 27.740 -0.188 0.000 1.812 105 C HN 0.621 nan 8.230 nan 0.000 0.559 106 Q N -0.056 119.798 119.800 0.089 0.000 2.423 106 Q HA -0.193 4.106 4.340 -0.068 0.000 0.332 106 Q C 1.269 177.218 176.000 -0.084 0.000 1.355 106 Q CA 0.755 56.555 55.803 -0.005 0.000 0.947 106 Q CB -1.582 27.180 28.738 0.041 0.000 1.189 106 Q HN 0.810 nan 8.270 nan 0.000 0.418 107 G N 0.113 108.712 108.800 -0.336 0.000 2.479 107 G HA2 -0.291 3.628 3.960 -0.068 0.000 0.220 107 G HA3 -0.291 3.628 3.960 -0.068 0.000 0.220 107 G C 1.336 175.358 174.900 -1.464 0.000 1.115 107 G CA 1.074 45.754 45.100 -0.701 0.000 0.757 107 G HN 0.661 nan 8.290 nan 0.000 0.560 108 S N 0.491 115.304 115.700 -1.479 0.000 2.440 108 S HA -0.113 4.316 4.470 -0.068 0.000 0.238 108 S C 2.163 176.576 174.600 -0.312 0.000 1.010 108 S CA 1.056 58.801 58.200 -0.757 0.000 0.972 108 S CB -0.321 62.717 63.200 -0.269 0.000 0.774 108 S HN 0.518 nan 8.310 nan 0.000 0.501 109 R N -0.215 120.089 120.500 -0.326 0.000 2.120 109 R HA 0.034 4.333 4.340 -0.068 0.000 0.234 109 R C 1.926 178.052 176.300 -0.291 0.000 1.123 109 R CA 1.677 57.511 56.100 -0.442 0.000 0.975 109 R CB -0.189 29.667 30.300 -0.739 0.000 0.866 109 R HN 0.598 nan 8.270 nan 0.000 0.446 110 W N -0.634 120.672 121.300 0.011 0.000 2.683 110 W HA 0.060 4.704 4.660 -0.027 0.000 0.267 110 W C 0.120 176.746 176.519 0.177 0.000 1.243 110 W CA -0.728 56.708 57.345 0.151 0.000 1.380 110 W CB -0.244 29.284 29.460 0.113 0.000 1.063 110 W HN -0.004 nan 8.180 nan 0.000 0.599 111 W N 3.626 125.112 121.300 0.309 0.000 2.343 111 W HA 0.031 4.656 4.660 -0.058 0.000 0.337 111 W C 0.657 177.250 176.519 0.123 0.000 1.320 111 W CA 0.262 57.717 57.345 0.183 0.000 1.290 111 W CB -0.311 29.228 29.460 0.131 0.000 1.206 111 W HN 0.134 nan 8.180 nan 0.000 0.565 112 D N -1.239 119.351 120.400 0.316 0.000 2.704 112 D HA 0.042 4.641 4.640 -0.068 0.000 0.291 112 D C 0.422 176.773 176.300 0.086 0.000 1.610 112 D CA -0.151 53.955 54.000 0.176 0.000 0.807 112 D CB -0.278 40.616 40.800 0.157 0.000 1.233 112 D HN 0.176 nan 8.370 nan 0.000 0.445 113 S N -0.708 115.028 115.700 0.060 0.000 2.929 113 S HA -0.247 4.182 4.470 -0.068 0.000 0.271 113 S C 1.055 175.503 174.600 -0.253 0.000 1.295 113 S CA 1.617 59.774 58.200 -0.072 0.000 1.277 113 S CB -1.182 61.979 63.200 -0.065 0.000 1.557 113 S HN 0.507 nan 8.310 nan 0.000 0.666 114 K N 0.517 120.855 120.400 -0.104 0.000 2.425 114 K HA 0.443 4.722 4.320 -0.068 0.000 0.201 114 K C 1.570 178.239 176.600 0.116 0.000 1.128 114 K CA 0.430 56.651 56.287 -0.110 0.000 1.000 114 K CB 0.497 32.993 32.500 -0.007 0.000 0.961 114 K HN 0.455 nan 8.250 nan 0.000 0.555 115 G N 1.600 110.530 108.800 0.216 0.000 2.622 115 G HA2 -0.408 3.511 3.960 -0.068 0.000 0.307 115 G HA3 -0.408 3.511 3.960 -0.068 0.000 0.307 115 G C 0.795 175.797 174.900 0.169 0.000 1.226 115 G CA 0.905 46.161 45.100 0.259 0.000 0.997 115 G HN 0.390 nan 8.290 nan 0.000 0.551 116 S N -0.051 115.728 115.700 0.132 0.000 2.605 116 S HA 0.224 4.653 4.470 -0.068 0.000 0.217 116 S C 1.074 175.726 174.600 0.086 0.000 0.958 116 S CA 0.906 59.151 58.200 0.075 0.000 0.919 116 S CB 0.112 63.330 63.200 0.030 0.000 0.780 116 S HN 0.622 nan 8.310 nan 0.000 0.507 117 N N 0.841 119.616 118.700 0.125 0.000 2.214 117 N HA 0.500 5.199 4.740 -0.068 0.000 0.214 117 N C 0.418 175.977 175.510 0.081 0.000 1.132 117 N CA 0.095 53.208 53.050 0.106 0.000 0.856 117 N CB 1.131 39.702 38.487 0.140 0.000 1.020 117 N HN 0.550 nan 8.380 nan 0.000 0.509 118 G N -1.458 107.390 108.800 0.080 0.000 2.327 118 G HA2 0.403 4.322 3.960 -0.068 0.000 0.291 118 G HA3 0.403 4.322 3.960 -0.068 0.000 0.291 118 G C -0.060 174.885 174.900 0.076 0.000 1.290 118 G CA -0.370 44.769 45.100 0.065 0.000 0.857 118 G HN 0.321 nan 8.290 nan 0.000 0.520 119 G N -0.339 108.503 108.800 0.069 0.000 2.566 119 G HA2 -0.161 3.758 3.960 -0.068 0.000 0.280 119 G HA3 -0.161 3.758 3.960 -0.068 0.000 0.280 119 G C 0.363 175.329 174.900 0.109 0.000 1.225 119 G CA 0.744 45.895 45.100 0.086 0.000 0.966 119 G HN 1.136 nan 8.290 nan 0.000 0.560 120 K N 0.845 121.334 120.400 0.149 0.000 2.414 120 K HA 0.361 4.640 4.320 -0.068 0.000 0.272 120 K C 0.511 177.215 176.600 0.173 0.000 0.993 120 K CA 0.646 57.044 56.287 0.185 0.000 0.964 120 K CB 0.168 32.834 32.500 0.276 0.000 0.925 120 K HN 0.501 nan 8.250 nan 0.000 0.487 121 T N 3.809 118.456 114.554 0.155 0.000 2.834 121 T HA 0.088 4.397 4.350 -0.068 0.000 0.298 121 T C -0.107 174.663 174.700 0.117 0.000 0.966 121 T CA -0.033 62.132 62.100 0.109 0.000 1.141 121 T CB 0.199 69.125 68.868 0.098 0.000 0.905 121 T HN 0.320 nan 8.240 nan 0.000 0.535 122 K N 4.381 124.763 120.400 -0.029 0.000 2.397 122 K HA 0.419 4.698 4.320 -0.068 0.000 0.253 122 K C -2.747 173.575 176.600 -0.463 0.000 0.932 122 K CA -2.227 53.907 56.287 -0.254 0.000 0.795 122 K CB 2.112 34.531 32.500 -0.136 0.000 1.159 122 K HN 0.303 nan 8.250 nan 0.000 0.424 123 P HA 0.086 nan 4.420 nan 0.000 0.280 123 P C -0.827 176.084 177.300 -0.648 0.000 1.244 123 P CA -0.432 62.139 63.100 -0.882 0.000 0.784 123 P CB 0.705 31.686 31.700 -1.199 0.000 0.913 124 K N 2.462 122.543 120.400 -0.532 0.000 2.380 124 K HA 0.040 4.319 4.320 -0.068 0.000 0.267 124 K C 0.752 177.117 176.600 -0.393 0.000 0.990 124 K CA 0.003 56.090 56.287 -0.333 0.000 0.946 124 K CB 0.108 32.502 32.500 -0.177 0.000 0.937 124 K HN 0.452 nan 8.250 nan 0.000 0.491 125 F N 1.848 121.564 119.950 -0.389 0.000 2.138 125 F HA 0.147 4.633 4.527 -0.069 0.000 0.283 125 F C 0.211 175.819 175.800 -0.322 0.000 1.100 125 F CA 0.477 58.222 58.000 -0.424 0.000 1.189 125 F CB 0.083 38.853 39.000 -0.382 0.000 1.060 125 F HN 0.361 nan 8.300 nan 0.000 0.492 126 F N 1.267 120.674 119.950 -0.905 0.000 2.496 126 F HA 0.361 4.846 4.527 -0.069 0.000 0.341 126 F C -1.640 174.049 175.800 -0.185 0.000 1.134 126 F CA -1.294 56.173 58.000 -0.889 0.000 0.968 126 F CB 0.463 38.580 39.000 -1.472 0.000 1.205 126 F HN -0.133 nan 8.300 nan 0.000 0.436 127 Y N 4.915 125.008 120.300 -0.346 0.000 2.535 127 Y HA 0.469 4.979 4.550 -0.066 0.000 0.349 127 Y C 0.470 176.348 175.900 -0.037 0.000 0.992 127 Y CA -1.416 56.441 58.100 -0.405 0.000 1.248 127 Y CB 0.724 38.700 38.460 -0.808 0.000 1.124 127 Y HN 0.653 nan 8.280 nan 0.000 0.520 128 A N 5.599 128.741 122.820 0.537 0.000 3.078 128 A HA 0.308 4.587 4.320 -0.068 0.000 0.279 128 A C -0.344 177.546 177.584 0.510 0.000 1.594 128 A CA -0.329 52.065 52.037 0.595 0.000 1.301 128 A CB -0.874 18.492 19.000 0.609 0.000 1.162 128 A HN 0.847 nan 8.150 nan 0.000 0.585 129 H N 0.153 119.343 119.070 0.200 0.000 2.524 129 H HA 0.318 4.833 4.556 -0.068 0.000 0.353 129 H C 0.339 175.728 175.328 0.101 0.000 1.136 129 H CA -0.652 55.453 56.048 0.094 0.000 1.193 129 H CB 1.379 31.157 29.762 0.027 0.000 1.558 129 H HN 0.641 nan 8.280 nan 0.000 0.515 130 S N 1.749 117.546 115.700 0.163 0.000 3.614 130 S HA -0.184 4.245 4.470 -0.068 0.000 0.360 130 S C -0.105 174.573 174.600 0.130 0.000 1.023 130 S CA 0.164 58.431 58.200 0.113 0.000 1.114 130 S CB -1.257 62.003 63.200 0.101 0.000 0.907 130 S HN 0.425 nan 8.310 nan 0.000 0.470 131 L N 1.053 122.361 121.223 0.142 0.000 2.282 131 L HA 0.498 4.797 4.340 -0.068 0.000 0.288 131 L C 0.254 177.180 176.870 0.095 0.000 1.033 131 L CA -0.098 54.825 54.840 0.138 0.000 0.807 131 L CB 1.348 43.511 42.059 0.173 0.000 1.209 131 L HN 0.134 nan 8.230 nan 0.000 0.423 132 K N 2.177 122.625 120.400 0.080 0.000 2.292 132 K HA 0.345 4.624 4.320 -0.068 0.000 0.257 132 K C -0.068 176.563 176.600 0.052 0.000 0.940 132 K CA -0.463 55.859 56.287 0.057 0.000 0.811 132 K CB 1.513 34.041 32.500 0.047 0.000 1.120 132 K HN 0.538 nan 8.250 nan 0.000 0.428 133 S N 1.334 117.058 115.700 0.040 0.000 3.550 133 S HA -0.139 4.290 4.470 -0.068 0.000 0.372 133 S C -0.751 173.874 174.600 0.041 0.000 0.966 133 S CA 0.825 59.044 58.200 0.032 0.000 1.229 133 S CB -1.144 62.070 63.200 0.023 0.000 0.917 133 S HN 0.644 nan 8.310 nan 0.000 0.496 134 S N 0.486 116.218 115.700 0.053 0.000 2.671 134 S HA 0.775 5.204 4.470 -0.068 0.000 0.299 134 S C -0.212 174.427 174.600 0.065 0.000 1.116 134 S CA -0.920 57.318 58.200 0.062 0.000 0.912 134 S CB 1.895 65.145 63.200 0.084 0.000 1.130 134 S HN 0.523 nan 8.310 nan 0.000 0.501 135 N N 0.267 119.003 118.700 0.061 0.000 2.287 135 N HA 0.575 5.274 4.740 -0.068 0.000 0.289 135 N C -1.832 173.706 175.510 0.047 0.000 1.066 135 N CA -0.348 52.749 53.050 0.077 0.000 0.841 135 N CB 1.049 39.577 38.487 0.068 0.000 1.599 135 N HN 0.505 nan 8.380 nan 0.000 0.476 136 I N 1.805 122.401 120.570 0.044 0.000 2.406 136 I HA 0.402 4.531 4.170 -0.068 0.000 0.290 136 I C -0.396 175.746 176.117 0.041 0.000 0.999 136 I CA -0.652 60.641 61.300 -0.011 0.000 1.124 136 I CB 1.739 39.667 38.000 -0.121 0.000 1.289 136 I HN 0.314 nan 8.210 nan 0.000 0.441 137 K N 4.293 124.718 120.400 0.041 0.000 2.507 137 K HA 0.523 4.802 4.320 -0.068 0.000 0.251 137 K C 0.355 176.995 176.600 0.065 0.000 0.943 137 K CA -0.217 56.111 56.287 0.069 0.000 0.794 137 K CB 1.773 34.294 32.500 0.035 0.000 1.188 137 K HN 0.810 nan 8.250 nan 0.000 0.428 138 G N 3.283 112.134 108.800 0.085 0.000 2.153 138 G HA2 -0.254 3.665 3.960 -0.068 0.000 0.252 138 G HA3 -0.254 3.665 3.960 -0.068 0.000 0.252 138 G C 0.008 175.041 174.900 0.221 0.000 0.994 138 G CA 0.233 45.410 45.100 0.127 0.000 0.698 138 G HN 0.475 nan 8.290 nan 0.000 0.521 139 L N 0.238 121.569 121.223 0.180 0.000 2.453 139 L HA 0.261 4.560 4.340 -0.068 0.000 0.272 139 L C 0.626 177.670 176.870 0.289 0.000 1.182 139 L CA -0.242 54.775 54.840 0.296 0.000 0.858 139 L CB 0.614 42.792 42.059 0.199 0.000 1.120 139 L HN 0.219 nan 8.230 nan 0.000 0.474 140 N N 3.027 121.907 118.700 0.299 0.000 2.626 140 N HA 0.342 5.041 4.740 -0.068 0.000 0.242 140 N C -1.247 174.265 175.510 0.002 0.000 1.005 140 N CA -0.344 52.708 53.050 0.003 0.000 0.905 140 N CB 1.153 39.450 38.487 -0.318 0.000 1.128 140 N HN 0.239 nan 8.380 nan 0.000 0.512 141 V N 3.848 123.783 119.914 0.036 0.000 2.435 141 V HA 0.566 4.645 4.120 -0.068 0.000 0.290 141 V C -0.304 175.734 176.094 -0.092 0.000 1.030 141 V CA -0.687 61.585 62.300 -0.047 0.000 0.881 141 V CB 1.311 33.093 31.823 -0.067 0.000 0.983 141 V HN 0.437 nan 8.190 nan 0.000 0.445 142 L N 4.321 125.476 121.223 -0.114 0.000 2.386 142 L HA 0.630 4.929 4.340 -0.068 0.000 0.271 142 L C 0.203 177.035 176.870 -0.063 0.000 0.993 142 L CA -0.465 54.343 54.840 -0.054 0.000 0.819 142 L CB 1.780 43.837 42.059 -0.004 0.000 1.294 142 L HN 0.623 nan 8.230 nan 0.000 0.414 143 N N 0.150 118.878 118.700 0.047 0.000 2.746 143 N HA -0.150 4.549 4.740 -0.068 0.000 0.250 143 N C -0.154 175.382 175.510 0.044 0.000 1.055 143 N CA 1.084 54.242 53.050 0.180 0.000 0.699 143 N CB -1.219 37.296 38.487 0.047 0.000 0.919 143 N HN 0.909 nan 8.380 nan 0.000 0.548 144 T N -2.688 111.850 114.554 -0.027 0.000 2.916 144 T HA 0.281 4.590 4.350 -0.068 0.000 0.303 144 T C -1.148 173.597 174.700 0.076 0.000 1.025 144 T CA -1.208 60.782 62.100 -0.184 0.000 1.142 144 T CB 1.687 70.378 68.868 -0.296 0.000 0.947 144 T HN -0.110 nan 8.240 nan 0.000 0.544 145 P HA -0.050 nan 4.420 nan 0.000 0.215 145 P C 1.015 178.406 177.300 0.151 0.000 1.153 145 P CA 1.260 64.288 63.100 -0.121 0.000 0.853 145 P CB -0.048 31.149 31.700 -0.839 0.000 0.788 146 V N -4.972 114.923 119.914 -0.031 0.000 6.664 146 V HA 0.252 4.331 4.120 -0.068 0.000 0.299 146 V C -0.370 175.692 176.094 -0.053 0.000 1.677 146 V CA -0.873 61.417 62.300 -0.017 0.000 0.651 146 V CB -0.661 31.131 31.823 -0.051 0.000 1.567 146 V HN -0.014 nan 8.190 nan 0.000 0.379 147 Q N 1.319 121.085 119.800 -0.057 0.000 2.395 147 Q HA 0.600 4.899 4.340 -0.068 0.000 0.271 147 Q C 0.648 176.642 176.000 -0.011 0.000 1.026 147 Q CA 0.381 56.162 55.803 -0.037 0.000 0.900 147 Q CB 1.393 30.127 28.738 -0.006 0.000 1.266 147 Q HN 0.989 nan 8.270 nan 0.000 0.430 148 A N 3.481 126.294 122.820 -0.010 0.000 2.109 148 A HA 0.224 4.503 4.320 -0.068 0.000 0.220 148 A C -0.054 177.536 177.584 0.010 0.000 1.613 148 A CA 0.052 52.108 52.037 0.032 0.000 0.620 148 A CB -0.209 18.758 19.000 -0.055 0.000 1.212 148 A HN 0.718 nan 8.150 nan 0.000 0.508 149 F N 0.703 120.688 119.950 0.060 0.000 2.411 149 F HA 0.478 4.965 4.527 -0.066 0.000 0.355 149 F C 0.745 176.648 175.800 0.171 0.000 1.117 149 F CA -0.079 57.996 58.000 0.125 0.000 1.139 149 F CB 1.548 40.591 39.000 0.073 0.000 1.120 149 F HN 0.124 nan 8.300 nan 0.000 0.493 150 S N 5.421 121.348 115.700 0.379 0.000 2.422 150 S HA 0.620 5.049 4.470 -0.068 0.000 0.308 150 S C -0.626 174.205 174.600 0.384 0.000 1.097 150 S CA -0.521 57.866 58.200 0.312 0.000 1.099 150 S CB -0.061 63.284 63.200 0.242 0.000 0.976 150 S HN 0.513 nan 8.310 nan 0.000 0.471 151 I N 5.915 126.647 120.570 0.270 0.000 2.328 151 I HA 0.437 4.566 4.170 -0.068 0.000 0.287 151 I C 0.084 176.230 176.117 0.047 0.000 1.012 151 I CA -0.456 60.977 61.300 0.221 0.000 1.195 151 I CB 1.098 39.204 38.000 0.177 0.000 1.350 151 I HN 0.577 nan 8.210 nan 0.000 0.464 152 N N 3.665 122.327 118.700 -0.064 0.000 2.308 152 N HA 0.168 4.867 4.740 -0.068 0.000 0.283 152 N C -0.435 174.947 175.510 -0.213 0.000 1.105 152 N CA -0.268 52.605 53.050 -0.294 0.000 0.840 152 N CB 2.163 40.204 38.487 -0.743 0.000 1.633 152 N HN 0.496 nan 8.380 nan 0.000 0.476 153 S N -0.454 115.164 115.700 -0.137 0.000 3.614 153 S HA -0.186 4.243 4.470 -0.068 0.000 0.360 153 S C -0.079 174.517 174.600 -0.007 0.000 1.023 153 S CA 0.872 59.032 58.200 -0.067 0.000 1.114 153 S CB -1.593 61.563 63.200 -0.074 0.000 0.907 153 S HN 0.819 nan 8.310 nan 0.000 0.470 154 A N 0.652 123.476 122.820 0.007 0.000 2.306 154 A HA 0.691 4.970 4.320 -0.068 0.000 0.314 154 A C 0.430 178.029 177.584 0.025 0.000 1.164 154 A CA -0.352 51.709 52.037 0.041 0.000 0.822 154 A CB 0.878 19.913 19.000 0.059 0.000 1.130 154 A HN 0.335 nan 8.150 nan 0.000 0.496 155 T N 2.098 116.672 114.554 0.032 0.000 2.991 155 T HA 0.529 4.838 4.350 -0.068 0.000 0.347 155 T C -0.802 173.913 174.700 0.025 0.000 1.122 155 T CA 0.216 62.329 62.100 0.022 0.000 1.062 155 T CB 0.230 69.110 68.868 0.020 0.000 1.043 155 T HN 1.083 nan 8.240 nan 0.000 0.491 156 T N 2.632 117.198 114.554 0.020 0.000 2.702 156 T HA -0.137 4.172 4.350 -0.068 0.000 0.487 156 T C -0.638 174.081 174.700 0.032 0.000 0.797 156 T CA -0.160 61.952 62.100 0.020 0.000 2.578 156 T CB -1.130 67.745 68.868 0.012 0.000 1.695 156 T HN 0.561 nan 8.240 nan 0.000 0.564 157 L N 2.693 123.936 121.223 0.033 0.000 2.404 157 L HA 0.753 5.053 4.340 -0.068 0.000 0.272 157 L C 0.283 177.168 176.870 0.026 0.000 0.980 157 L CA 0.123 54.986 54.840 0.039 0.000 0.836 157 L CB 1.588 43.672 42.059 0.042 0.000 1.238 157 L HN 0.608 nan 8.230 nan 0.000 0.408 158 G N 3.802 112.643 108.800 0.067 0.000 2.377 158 G HA2 0.570 4.489 3.960 -0.068 0.000 0.299 158 G HA3 0.570 4.489 3.960 -0.068 0.000 0.299 158 G C -1.264 173.624 174.900 -0.021 0.000 1.150 158 G CA -0.413 44.730 45.100 0.073 0.000 0.847 158 G HN 0.503 nan 8.290 nan 0.000 0.501 159 V N 2.946 122.682 119.914 -0.297 0.000 2.443 159 V HA 0.265 4.344 4.120 -0.068 0.000 0.272 159 V C -1.335 174.509 176.094 -0.417 0.000 1.002 159 V CA -0.732 61.380 62.300 -0.315 0.000 0.840 159 V CB 0.171 31.723 31.823 -0.451 0.000 1.042 159 V HN 0.676 nan 8.190 nan 0.000 0.446 160 Y N 2.083 122.292 120.300 -0.151 0.000 2.352 160 Y HA 0.461 4.970 4.550 -0.069 0.000 0.339 160 Y C 0.821 176.663 175.900 -0.098 0.000 0.992 160 Y CA -0.738 57.292 58.100 -0.116 0.000 1.100 160 Y CB 1.532 39.958 38.460 -0.056 0.000 1.192 160 Y HN 0.719 nan 8.280 nan 0.000 0.458 161 D N 0.889 121.310 120.400 0.035 0.000 2.772 161 D HA -0.156 4.443 4.640 -0.068 0.000 0.233 161 D C -0.729 175.595 176.300 0.041 0.000 1.143 161 D CA 0.480 54.501 54.000 0.034 0.000 0.700 161 D CB -1.312 39.530 40.800 0.069 0.000 1.076 161 D HN 0.150 nan 8.370 nan 0.000 0.430 162 V N 0.824 120.747 119.914 0.015 0.000 2.530 162 V HA 0.264 4.343 4.120 -0.068 0.000 0.282 162 V C 1.109 177.266 176.094 0.106 0.000 1.048 162 V CA -0.217 62.117 62.300 0.057 0.000 0.997 162 V CB 1.429 33.246 31.823 -0.009 0.000 0.987 162 V HN 0.074 nan 8.190 nan 0.000 0.477 163 I N 6.144 126.779 120.570 0.108 0.000 2.378 163 I HA 0.481 4.610 4.170 -0.068 0.000 0.291 163 I C -0.494 175.673 176.117 0.084 0.000 0.992 163 I CA -0.249 61.103 61.300 0.086 0.000 1.154 163 I CB 1.605 39.638 38.000 0.055 0.000 1.315 163 I HN 0.419 nan 8.210 nan 0.000 0.448 164 I N 5.417 126.022 120.570 0.060 0.000 2.437 164 I HA 0.215 4.344 4.170 -0.068 0.000 0.279 164 I C -0.787 175.327 176.117 -0.005 0.000 1.028 164 I CA -0.290 61.018 61.300 0.013 0.000 1.142 164 I CB 1.338 39.318 38.000 -0.034 0.000 1.266 164 I HN 0.464 nan 8.210 nan 0.000 0.461 165 D N 5.800 126.195 120.400 -0.008 0.000 2.485 165 D HA 0.220 4.819 4.640 -0.068 0.000 0.229 165 D C 0.084 176.396 176.300 0.018 0.000 1.101 165 D CA -0.160 53.843 54.000 0.004 0.000 0.906 165 D CB 0.639 41.447 40.800 0.013 0.000 1.019 165 D HN 0.299 nan 8.370 nan 0.000 0.516 166 N N 1.163 119.863 118.700 0.001 0.000 2.273 166 N HA -0.042 4.657 4.740 -0.068 0.000 0.231 166 N C 1.527 177.010 175.510 -0.045 0.000 1.134 166 N CA 0.029 53.087 53.050 0.013 0.000 0.856 166 N CB 0.641 39.096 38.487 -0.054 0.000 1.068 166 N HN 0.362 nan 8.380 nan 0.000 0.510 167 S N 0.063 115.756 115.700 -0.011 0.000 2.383 167 S HA -0.144 4.285 4.470 -0.068 0.000 0.229 167 S C 2.122 176.713 174.600 -0.015 0.000 1.030 167 S CA 0.961 59.146 58.200 -0.025 0.000 1.002 167 S CB -0.234 62.965 63.200 -0.002 0.000 0.829 167 S HN 0.260 nan 8.310 nan 0.000 0.467 168 A N 1.946 124.807 122.820 0.068 0.000 1.986 168 A HA 0.096 4.375 4.320 -0.068 0.000 0.220 168 A C 2.378 179.992 177.584 0.049 0.000 1.171 168 A CA 1.670 53.794 52.037 0.145 0.000 0.640 168 A CB -1.802 17.384 19.000 0.310 0.000 0.811 168 A HN 0.716 nan 8.150 nan 0.000 0.451 169 G N -0.393 108.221 108.800 -0.310 0.000 2.470 169 G HA2 -0.215 3.704 3.960 -0.068 0.000 0.220 169 G HA3 -0.215 3.704 3.960 -0.068 0.000 0.220 169 G C 1.013 175.651 174.900 -0.437 0.000 1.121 169 G CA 1.092 45.626 45.100 -0.944 0.000 0.766 169 G HN 0.496 nan 8.290 nan 0.000 0.553 170 D N 0.633 120.898 120.400 -0.225 0.000 2.178 170 D HA -0.097 4.502 4.640 -0.068 0.000 0.201 170 D C 2.574 178.829 176.300 -0.074 0.000 0.980 170 D CA 1.596 55.519 54.000 -0.128 0.000 0.842 170 D CB -0.076 40.678 40.800 -0.075 0.000 0.948 170 D HN 0.521 nan 8.370 nan 0.000 0.472 171 S N -1.476 114.201 115.700 -0.039 0.000 2.650 171 S HA 0.553 4.982 4.470 -0.068 0.000 0.240 171 S C 0.877 175.508 174.600 0.052 0.000 1.007 171 S CA -0.135 58.070 58.200 0.008 0.000 0.984 171 S CB 1.043 64.256 63.200 0.022 0.000 0.910 171 S HN 0.141 nan 8.310 nan 0.000 0.509 172 A N 0.300 123.159 122.820 0.066 0.000 2.592 172 A HA 0.733 5.012 4.320 -0.068 0.000 0.290 172 A C 1.192 178.918 177.584 0.236 0.000 0.998 172 A CA -0.006 52.158 52.037 0.212 0.000 0.983 172 A CB -0.432 18.826 19.000 0.430 0.000 1.240 172 A HN 1.458 nan 8.150 nan 0.000 0.535 173 G N -0.660 108.160 108.800 0.034 0.000 2.132 173 G HA2 0.027 3.946 3.960 -0.068 0.000 0.234 173 G HA3 0.027 3.946 3.960 -0.068 0.000 0.234 173 G C 0.744 175.558 174.900 -0.143 0.000 0.989 173 G CA 0.181 45.295 45.100 0.024 0.000 0.676 173 G HN 1.589 nan 8.290 nan 0.000 0.522 174 G N -0.507 107.933 108.800 -0.600 0.000 2.380 174 G HA2 0.531 4.450 3.960 -0.068 0.000 0.242 174 G HA3 0.531 4.450 3.960 -0.068 0.000 0.242 174 G C -0.381 174.325 174.900 -0.324 0.000 1.298 174 G CA 0.736 45.246 45.100 -0.983 0.000 0.878 174 G HN 1.194 nan 8.290 nan 0.000 0.542 175 H N 0.072 118.944 119.070 -0.330 0.000 3.123 175 H HA 0.210 4.724 4.556 -0.069 0.000 0.346 175 H C 0.297 175.558 175.328 -0.110 0.000 1.138 175 H CA -0.458 55.494 56.048 -0.161 0.000 1.273 175 H CB 0.633 30.353 29.762 -0.069 0.000 1.926 175 H HN 0.731 nan 8.280 nan 0.000 0.524 176 N N 1.789 120.206 118.700 -0.470 0.000 2.735 176 N HA -0.184 4.515 4.740 -0.068 0.000 0.248 176 N C -0.586 174.819 175.510 -0.176 0.000 1.083 176 N CA 0.975 53.855 53.050 -0.284 0.000 0.703 176 N CB -0.746 37.659 38.487 -0.137 0.000 1.005 176 N HN 0.672 nan 8.380 nan 0.000 0.550 177 T N -2.757 111.668 114.554 -0.214 0.000 3.341 177 T HA 0.171 4.480 4.350 -0.068 0.000 0.234 177 T C -0.124 174.479 174.700 -0.161 0.000 0.890 177 T CA -0.737 61.268 62.100 -0.158 0.000 0.952 177 T CB -0.039 68.722 68.868 -0.178 0.000 1.146 177 T HN 0.041 nan 8.240 nan 0.000 0.591 178 D N 1.404 121.719 120.400 -0.143 0.000 2.472 178 D HA 0.369 4.968 4.640 -0.068 0.000 0.237 178 D C 1.233 177.462 176.300 -0.118 0.000 1.141 178 D CA -0.024 53.904 54.000 -0.121 0.000 0.875 178 D CB 0.766 41.524 40.800 -0.070 0.000 1.192 178 D HN 0.371 nan 8.370 nan 0.000 0.450 179 A N 1.769 124.496 122.820 -0.154 0.000 1.861 179 A HA 0.096 4.375 4.320 -0.068 0.000 0.212 179 A C 0.275 177.545 177.584 -0.523 0.000 1.199 179 A CA 0.669 52.486 52.037 -0.365 0.000 0.613 179 A CB -0.003 18.755 19.000 -0.404 0.000 0.846 179 A HN 0.453 nan 8.150 nan 0.000 0.446 180 F N -0.185 119.835 119.950 0.118 0.000 2.553 180 F HA 0.443 4.931 4.527 -0.066 0.000 0.335 180 F C -0.870 174.968 175.800 0.064 0.000 1.148 180 F CA -1.225 56.848 58.000 0.121 0.000 0.963 180 F CB 1.453 40.500 39.000 0.078 0.000 1.217 180 F HN 0.113 nan 8.300 nan 0.000 0.441 181 D N 2.846 123.382 120.400 0.227 0.000 2.303 181 D HA 0.637 5.236 4.640 -0.068 0.000 0.236 181 D C -1.383 174.991 176.300 0.123 0.000 1.068 181 D CA -0.266 53.811 54.000 0.128 0.000 0.830 181 D CB 1.528 42.381 40.800 0.089 0.000 1.109 181 D HN 0.232 nan 8.370 nan 0.000 0.496 182 V N 3.237 123.192 119.914 0.069 0.000 2.448 182 V HA 0.887 4.966 4.120 -0.068 0.000 0.295 182 V C 0.649 176.740 176.094 -0.004 0.000 1.025 182 V CA -0.607 61.716 62.300 0.038 0.000 0.859 182 V CB 1.506 33.342 31.823 0.021 0.000 0.988 182 V HN 0.680 nan 8.190 nan 0.000 0.431 183 G N 1.329 110.112 108.800 -0.028 0.000 2.659 183 G HA2 0.520 4.439 3.960 -0.068 0.000 0.296 183 G HA3 0.520 4.439 3.960 -0.068 0.000 0.296 183 G C -0.185 174.677 174.900 -0.064 0.000 1.369 183 G CA -0.381 44.689 45.100 -0.050 0.000 0.937 183 G HN 0.810 nan 8.290 nan 0.000 0.485 184 S N -0.573 115.095 115.700 -0.054 0.000 3.559 184 S HA -0.160 4.269 4.470 -0.068 0.000 0.369 184 S C 0.544 175.116 174.600 -0.047 0.000 0.987 184 S CA 1.232 59.401 58.200 -0.052 0.000 1.187 184 S CB -1.422 61.736 63.200 -0.070 0.000 0.914 184 S HN 0.982 nan 8.310 nan 0.000 0.480 185 S N 0.211 115.891 115.700 -0.033 0.000 2.599 185 S HA 0.842 5.271 4.470 -0.068 0.000 0.287 185 S C 0.056 174.647 174.600 -0.015 0.000 1.105 185 S CA -0.362 57.826 58.200 -0.020 0.000 0.899 185 S CB 2.379 65.571 63.200 -0.013 0.000 1.100 185 S HN 0.618 nan 8.310 nan 0.000 0.482 186 T N -2.148 112.402 114.554 -0.007 0.000 2.900 186 T HA 0.686 4.995 4.350 -0.068 0.000 0.295 186 T C 0.612 175.312 174.700 0.000 0.000 1.044 186 T CA -0.054 62.043 62.100 -0.006 0.000 0.995 186 T CB 1.217 70.082 68.868 -0.004 0.000 1.072 186 T HN 1.577 nan 8.240 nan 0.000 0.473 187 G N 0.975 109.776 108.800 0.001 0.000 2.221 187 G HA2 -0.178 3.741 3.960 -0.068 0.000 0.265 187 G HA3 -0.178 3.741 3.960 -0.068 0.000 0.265 187 G C -0.017 174.895 174.900 0.021 0.000 1.041 187 G CA -0.000 45.107 45.100 0.011 0.000 0.807 187 G HN 1.191 nan 8.290 nan 0.000 0.502 188 V N 0.141 120.057 119.914 0.003 0.000 2.488 188 V HA 0.474 4.553 4.120 -0.068 0.000 0.277 188 V C 0.065 176.143 176.094 -0.027 0.000 1.046 188 V CA -0.279 62.009 62.300 -0.019 0.000 0.986 188 V CB 1.291 33.087 31.823 -0.045 0.000 0.989 188 V HN 0.361 nan 8.190 nan 0.000 0.475 189 Y N 6.033 126.201 120.300 -0.220 0.000 2.488 189 Y HA 0.593 5.102 4.550 -0.068 0.000 0.330 189 Y C -0.326 175.271 175.900 -0.505 0.000 1.013 189 Y CA -0.692 57.221 58.100 -0.310 0.000 1.304 189 Y CB 1.042 39.345 38.460 -0.262 0.000 1.098 189 Y HN 0.563 nan 8.280 nan 0.000 0.498 190 I N 4.692 124.814 120.570 -0.747 0.000 2.315 190 I HA 0.392 4.521 4.170 -0.068 0.000 0.291 190 I C -0.122 175.346 176.117 -1.081 0.000 1.006 190 I CA -0.402 60.369 61.300 -0.882 0.000 1.265 190 I CB 1.390 38.859 38.000 -0.886 0.000 1.387 190 I HN 0.493 nan 8.210 nan 0.000 0.475 191 S N 4.174 119.316 115.700 -0.931 0.000 2.571 191 S HA 0.631 5.060 4.470 -0.068 0.000 0.284 191 S C 0.445 174.769 174.600 -0.460 0.000 1.128 191 S CA 0.150 57.918 58.200 -0.721 0.000 0.970 191 S CB 1.493 64.381 63.200 -0.519 0.000 1.039 191 S HN 1.087 nan 8.310 nan 0.000 0.485 192 G N 2.440 111.005 108.800 -0.392 0.000 2.198 192 G HA2 -0.111 3.808 3.960 -0.068 0.000 0.260 192 G HA3 -0.111 3.808 3.960 -0.068 0.000 0.260 192 G C 0.417 175.210 174.900 -0.178 0.000 1.025 192 G CA 0.224 45.199 45.100 -0.209 0.000 0.769 192 G HN 1.437 nan 8.290 nan 0.000 0.507 193 A N -0.287 122.360 122.820 -0.289 0.000 2.445 193 A HA 0.557 4.836 4.320 -0.068 0.000 0.242 193 A C 0.562 178.174 177.584 0.047 0.000 1.075 193 A CA 0.250 52.244 52.037 -0.072 0.000 0.777 193 A CB 0.416 19.419 19.000 0.005 0.000 1.013 193 A HN 0.600 nan 8.150 nan 0.000 0.493 194 N N 1.864 120.624 118.700 0.100 0.000 2.483 194 N HA 0.452 5.151 4.740 -0.068 0.000 0.267 194 N C -1.793 173.781 175.510 0.107 0.000 0.998 194 N CA -0.157 52.949 53.050 0.093 0.000 0.918 194 N CB 1.557 40.077 38.487 0.055 0.000 1.215 194 N HN 0.275 nan 8.380 nan 0.000 0.500 195 V N 3.695 123.678 119.914 0.115 0.000 2.487 195 V HA 0.458 4.537 4.120 -0.068 0.000 0.298 195 V C -0.398 175.716 176.094 0.034 0.000 1.028 195 V CA -0.682 61.666 62.300 0.079 0.000 0.860 195 V CB 1.777 33.670 31.823 0.116 0.000 0.991 195 V HN 0.459 nan 8.190 nan 0.000 0.427 196 K N 5.131 125.532 120.400 0.002 0.000 2.535 196 K HA 0.610 4.889 4.320 -0.068 0.000 0.253 196 K C -0.547 176.020 176.600 -0.055 0.000 0.953 196 K CA -0.589 55.687 56.287 -0.018 0.000 0.863 196 K CB 1.605 34.099 32.500 -0.009 0.000 1.111 196 K HN 0.868 nan 8.250 nan 0.000 0.431 197 N N 1.002 119.652 118.700 -0.084 0.000 3.526 197 N HA 0.151 4.850 4.740 -0.068 0.000 0.328 197 N C -0.591 174.810 175.510 -0.181 0.000 1.601 197 N CA -0.668 52.297 53.050 -0.140 0.000 0.834 197 N CB 0.659 39.060 38.487 -0.144 0.000 1.983 197 N HN 0.216 nan 8.380 nan 0.000 0.579 198 Q N -0.565 119.081 119.800 -0.257 0.000 2.112 198 Q HA 0.491 4.790 4.340 -0.068 0.000 0.222 198 Q C -1.167 174.485 176.000 -0.580 0.000 0.798 198 Q CA -0.191 55.426 55.803 -0.309 0.000 1.060 198 Q CB 0.779 29.354 28.738 -0.270 0.000 1.184 198 Q HN 0.576 nan 8.270 nan 0.000 0.475 199 D N -1.132 118.907 120.400 -0.601 0.000 3.103 199 D HA 0.089 4.688 4.640 -0.068 0.000 0.337 199 D C -1.042 175.012 176.300 -0.410 0.000 1.356 199 D CA -0.477 53.001 54.000 -0.871 0.000 0.951 199 D CB 1.268 41.757 40.800 -0.519 0.000 1.438 199 D HN -0.186 nan 8.370 nan 0.000 0.562 200 D N 0.825 121.107 120.400 -0.196 0.000 2.533 200 D HA -0.039 4.560 4.640 -0.068 0.000 0.236 200 D C 1.072 177.325 176.300 -0.078 0.000 1.137 200 D CA 0.131 54.092 54.000 -0.065 0.000 0.867 200 D CB 0.970 41.753 40.800 -0.029 0.000 1.170 200 D HN 0.316 nan 8.370 nan 0.000 0.474 201 c N 3.132 121.692 118.600 -0.066 0.000 2.446 201 c HA 0.047 4.577 4.570 -0.068 0.000 0.277 201 c C 0.620 174.704 174.090 -0.010 0.000 1.275 201 c CA 0.293 56.595 56.329 -0.045 0.000 1.727 201 c CB -0.489 41.967 42.510 -0.090 0.000 2.010 201 c HN 0.550 nan 8.230 nan 0.000 0.486 202 L N 0.279 121.433 121.223 -0.115 0.000 2.455 202 L HA 0.721 5.020 4.340 -0.068 0.000 0.264 202 L C -0.914 175.922 176.870 -0.057 0.000 0.968 202 L CA -0.190 54.602 54.840 -0.081 0.000 0.827 202 L CB 1.660 43.511 42.059 -0.347 0.000 1.317 202 L HN 0.085 nan 8.230 nan 0.000 0.407 203 A N 6.086 128.903 122.820 -0.004 0.000 2.375 203 A HA 0.717 4.996 4.320 -0.068 0.000 0.291 203 A C -1.007 176.570 177.584 -0.011 0.000 1.160 203 A CA -0.280 51.746 52.037 -0.018 0.000 0.747 203 A CB 0.415 19.407 19.000 -0.013 0.000 1.170 203 A HN 0.633 nan 8.150 nan 0.000 0.458 204 I N 3.316 123.867 120.570 -0.032 0.000 2.291 204 I HA 0.165 4.294 4.170 -0.068 0.000 0.290 204 I C 0.454 176.552 176.117 -0.033 0.000 1.050 204 I CA -0.574 60.706 61.300 -0.032 0.000 1.245 204 I CB 1.041 39.010 38.000 -0.052 0.000 1.405 204 I HN 0.662 nan 8.210 nan 0.000 0.478 205 N N 3.734 122.418 118.700 -0.027 0.000 2.395 205 N HA 0.005 4.704 4.740 -0.068 0.000 0.175 205 N C 0.160 175.654 175.510 -0.027 0.000 1.029 205 N CA 0.435 53.468 53.050 -0.029 0.000 0.897 205 N CB 0.386 38.857 38.487 -0.026 0.000 0.991 205 N HN 0.702 nan 8.380 nan 0.000 0.441 206 S N -1.775 113.908 115.700 -0.028 0.000 2.578 206 S HA 0.733 5.162 4.470 -0.068 0.000 0.272 206 S C -0.435 174.148 174.600 -0.028 0.000 1.145 206 S CA -0.335 57.849 58.200 -0.026 0.000 0.835 206 S CB 2.244 65.428 63.200 -0.026 0.000 1.104 206 S HN 0.391 nan 8.310 nan 0.000 0.458 207 G N 0.293 109.077 108.800 -0.026 0.000 2.350 207 G HA2 0.500 4.419 3.960 -0.068 0.000 0.304 207 G HA3 0.500 4.419 3.960 -0.068 0.000 0.304 207 G C -0.878 174.007 174.900 -0.025 0.000 1.421 207 G CA 0.037 45.121 45.100 -0.026 0.000 0.934 207 G HN 1.945 nan 8.290 nan 0.000 0.632 208 T N -1.476 113.064 114.554 -0.022 0.000 2.886 208 T HA 0.604 4.913 4.350 -0.068 0.000 0.292 208 T C 0.140 174.828 174.700 -0.020 0.000 1.012 208 T CA 0.262 62.349 62.100 -0.020 0.000 0.982 208 T CB 1.848 70.707 68.868 -0.014 0.000 1.018 208 T HN 2.458 nan 8.240 nan 0.000 0.451 209 N N 1.684 120.370 118.700 -0.023 0.000 2.663 209 N HA -0.135 4.564 4.740 -0.068 0.000 0.263 209 N C -1.075 174.423 175.510 -0.020 0.000 1.109 209 N CA 0.234 53.274 53.050 -0.017 0.000 0.701 209 N CB -1.520 36.963 38.487 -0.006 0.000 0.879 209 N HN 0.739 nan 8.380 nan 0.000 0.550 210 I N 1.073 121.615 120.570 -0.046 0.000 2.404 210 I HA 0.411 4.540 4.170 -0.068 0.000 0.293 210 I C 0.569 176.624 176.117 -0.105 0.000 0.992 210 I CA -0.316 60.943 61.300 -0.068 0.000 1.149 210 I CB 1.466 39.421 38.000 -0.075 0.000 1.315 210 I HN 0.218 nan 8.210 nan 0.000 0.446 211 T N 6.310 120.774 114.554 -0.149 0.000 2.841 211 T HA 0.536 4.845 4.350 -0.068 0.000 0.283 211 T C -0.928 173.568 174.700 -0.340 0.000 1.000 211 T CA -0.412 61.533 62.100 -0.258 0.000 0.977 211 T CB 1.740 70.405 68.868 -0.339 0.000 0.979 211 T HN 0.318 nan 8.240 nan 0.000 0.446 212 F N 2.304 121.990 119.950 -0.440 0.000 2.507 212 F HA 0.666 5.151 4.527 -0.069 0.000 0.328 212 F C -0.221 175.340 175.800 -0.399 0.000 1.136 212 F CA -0.188 57.542 58.000 -0.450 0.000 0.930 212 F CB 1.826 40.619 39.000 -0.345 0.000 1.166 212 F HN 0.542 nan 8.300 nan 0.000 0.436 213 T N 3.304 117.412 114.554 -0.743 0.000 2.894 213 T HA 0.498 4.807 4.350 -0.068 0.000 0.309 213 T C 0.161 174.575 174.700 -0.476 0.000 1.208 213 T CA 0.059 61.886 62.100 -0.456 0.000 1.016 213 T CB 1.230 69.872 68.868 -0.376 0.000 1.192 213 T HN 1.410 nan 8.240 nan 0.000 0.491 214 G N 1.693 110.346 108.800 -0.244 0.000 2.225 214 G HA2 -0.096 3.823 3.960 -0.068 0.000 0.267 214 G HA3 -0.096 3.823 3.960 -0.068 0.000 0.267 214 G C 0.501 175.286 174.900 -0.192 0.000 1.024 214 G CA 0.403 45.398 45.100 -0.175 0.000 0.784 214 G HN 1.097 nan 8.290 nan 0.000 0.507 215 G N -1.560 107.128 108.800 -0.187 0.000 2.462 215 G HA2 0.684 4.604 3.960 -0.068 0.000 0.319 215 G HA3 0.684 4.604 3.960 -0.068 0.000 0.319 215 G C -0.359 174.608 174.900 0.112 0.000 1.171 215 G CA 0.220 45.273 45.100 -0.077 0.000 0.920 215 G HN 0.573 nan 8.290 nan 0.000 0.499 216 T N -0.144 114.488 114.554 0.130 0.000 2.840 216 T HA 0.411 4.720 4.350 -0.068 0.000 0.287 216 T C -0.777 174.007 174.700 0.141 0.000 0.991 216 T CA -0.230 61.937 62.100 0.111 0.000 0.964 216 T CB 0.916 69.821 68.868 0.063 0.000 0.954 216 T HN 0.555 nan 8.240 nan 0.000 0.438 217 c N 2.868 121.536 118.600 0.113 0.000 2.322 217 c HA 0.812 5.341 4.570 -0.068 0.000 0.324 217 c C 0.541 174.655 174.090 0.041 0.000 1.249 217 c CA -0.787 55.590 56.329 0.081 0.000 1.453 217 c CB 0.346 42.884 42.510 0.046 0.000 2.145 217 c HN 0.845 nan 8.230 nan 0.000 0.466 218 S N 1.381 117.098 115.700 0.027 0.000 2.521 218 S HA 0.680 5.109 4.470 -0.068 0.000 0.295 218 S C 0.752 175.348 174.600 -0.007 0.000 1.098 218 S CA 0.817 59.024 58.200 0.012 0.000 0.999 218 S CB 1.170 64.377 63.200 0.013 0.000 1.034 218 S HN 1.812 nan 8.310 nan 0.000 0.483 219 G N 2.838 111.634 108.800 -0.006 0.000 2.253 219 G HA2 -0.204 3.715 3.960 -0.068 0.000 0.251 219 G HA3 -0.204 3.715 3.960 -0.068 0.000 0.251 219 G C 0.700 175.584 174.900 -0.026 0.000 0.998 219 G CA 0.485 45.573 45.100 -0.020 0.000 0.621 219 G HN 1.248 nan 8.290 nan 0.000 0.524 220 G N -1.501 107.282 108.800 -0.029 0.000 2.882 220 G HA2 0.556 4.475 3.960 -0.068 0.000 0.164 220 G HA3 0.556 4.475 3.960 -0.068 0.000 0.164 220 G C 0.326 175.296 174.900 0.117 0.000 1.429 220 G CA 0.307 45.364 45.100 -0.072 0.000 1.059 220 G HN 0.490 nan 8.290 nan 0.000 0.581 221 H N -0.660 118.383 119.070 -0.045 0.000 2.784 221 H HA 0.392 4.908 4.556 -0.068 0.000 0.273 221 H C 1.213 176.522 175.328 -0.031 0.000 1.112 221 H CA -0.173 55.857 56.048 -0.030 0.000 1.162 221 H CB 0.760 30.502 29.762 -0.034 0.000 1.586 221 H HN 0.947 nan 8.280 nan 0.000 0.548 222 G N 1.270 110.107 108.800 0.062 0.000 2.548 222 G HA2 -0.224 3.695 3.960 -0.068 0.000 0.208 222 G HA3 -0.224 3.695 3.960 -0.068 0.000 0.208 222 G C -0.981 173.885 174.900 -0.057 0.000 1.308 222 G CA -0.855 44.245 45.100 -0.000 0.000 0.924 222 G HN 0.115 nan 8.290 nan 0.000 0.540 223 L N 1.434 122.619 121.223 -0.064 0.000 2.301 223 L HA 0.567 4.866 4.340 -0.068 0.000 0.278 223 L C 0.184 177.065 176.870 0.018 0.000 1.022 223 L CA -0.460 54.312 54.840 -0.112 0.000 0.854 223 L CB 1.384 43.364 42.059 -0.132 0.000 1.226 223 L HN 0.483 nan 8.230 nan 0.000 0.429 224 S N 3.701 119.382 115.700 -0.033 0.000 2.472 224 S HA 0.626 5.055 4.470 -0.068 0.000 0.303 224 S C -0.193 174.401 174.600 -0.009 0.000 1.099 224 S CA -0.509 57.688 58.200 -0.005 0.000 1.077 224 S CB 1.971 65.151 63.200 -0.033 0.000 1.031 224 S HN 0.329 nan 8.310 nan 0.000 0.487 225 I N 2.889 123.467 120.570 0.014 0.000 2.336 225 I HA 0.625 4.754 4.170 -0.068 0.000 0.292 225 I C 0.794 176.881 176.117 -0.051 0.000 0.991 225 I CA 0.116 61.407 61.300 -0.015 0.000 1.227 225 I CB 0.928 38.935 38.000 0.012 0.000 1.366 225 I HN 0.916 nan 8.210 nan 0.000 0.466 226 G N 4.118 112.882 108.800 -0.060 0.000 2.549 226 G HA2 -0.158 3.761 3.960 -0.068 0.000 0.404 226 G HA3 -0.158 3.761 3.960 -0.068 0.000 0.404 226 G C -0.607 174.226 174.900 -0.112 0.000 1.292 226 G CA -0.898 44.151 45.100 -0.086 0.000 0.935 226 G HN 0.558 nan 8.290 nan 0.000 0.512 227 S N -0.756 114.854 115.700 -0.149 0.000 2.533 227 S HA 0.427 4.856 4.470 -0.068 0.000 0.282 227 S C 0.540 175.101 174.600 -0.065 0.000 1.304 227 S CA -0.218 57.891 58.200 -0.151 0.000 1.063 227 S CB 1.450 64.548 63.200 -0.170 0.000 0.881 227 S HN 1.174 nan 8.310 nan 0.000 0.493 228 V N 3.151 123.038 119.914 -0.044 0.000 2.407 228 V HA 0.806 4.885 4.120 -0.068 0.000 0.278 228 V C 0.729 176.824 176.094 0.001 0.000 1.037 228 V CA 0.287 62.577 62.300 -0.018 0.000 0.900 228 V CB 0.298 32.115 31.823 -0.011 0.000 0.983 228 V HN 1.238 nan 8.190 nan 0.000 0.459 229 G N 3.136 111.938 108.800 0.004 0.000 2.428 229 G HA2 0.497 4.416 3.960 -0.068 0.000 0.681 229 G HA3 0.497 4.416 3.960 -0.068 0.000 0.681 229 G C 0.437 175.346 174.900 0.015 0.000 1.340 229 G CA -0.310 44.797 45.100 0.013 0.000 0.915 229 G HN 1.815 nan 8.290 nan 0.000 0.645 230 G N -0.652 108.157 108.800 0.015 0.000 2.184 230 G HA2 -0.205 3.714 3.960 -0.068 0.000 0.264 230 G HA3 -0.205 3.714 3.960 -0.068 0.000 0.264 230 G C 0.604 175.510 174.900 0.010 0.000 0.975 230 G CA 1.704 46.814 45.100 0.016 0.000 0.642 230 G HN 0.998 nan 8.290 nan 0.000 0.536 231 R N -0.258 120.245 120.500 0.004 0.000 2.843 231 R HA 0.639 4.938 4.340 -0.068 0.000 0.232 231 R C 2.012 178.309 176.300 -0.005 0.000 1.305 231 R CA -0.090 56.009 56.100 -0.002 0.000 1.096 231 R CB 0.364 30.659 30.300 -0.009 0.000 1.455 231 R HN 0.298 nan 8.270 nan 0.000 0.520 232 S N -0.724 114.969 115.700 -0.011 0.000 2.423 232 S HA -0.103 4.326 4.470 -0.068 0.000 0.231 232 S C 0.415 175.007 174.600 -0.013 0.000 1.014 232 S CA 0.950 59.143 58.200 -0.012 0.000 0.965 232 S CB -0.064 63.126 63.200 -0.017 0.000 0.785 232 S HN 0.551 nan 8.310 nan 0.000 0.495 233 D N 0.721 121.111 120.400 -0.017 0.000 2.696 233 D HA 0.361 4.960 4.640 -0.068 0.000 0.251 233 D C -1.146 175.146 176.300 -0.014 0.000 1.188 233 D CA -0.529 53.461 54.000 -0.017 0.000 0.876 233 D CB 1.065 41.850 40.800 -0.025 0.000 1.334 233 D HN -0.001 nan 8.370 nan 0.000 0.540 234 N N 2.250 120.945 118.700 -0.009 0.000 2.365 234 N HA 0.105 4.804 4.740 -0.068 0.000 0.257 234 N C -0.824 174.684 175.510 -0.003 0.000 1.287 234 N CA -0.186 52.861 53.050 -0.005 0.000 0.882 234 N CB 1.404 39.892 38.487 0.001 0.000 1.250 234 N HN 0.225 nan 8.380 nan 0.000 0.507 235 T N 0.891 115.441 114.554 -0.007 0.000 2.770 235 T HA 0.414 4.723 4.350 -0.068 0.000 0.283 235 T C -0.025 174.669 174.700 -0.010 0.000 0.988 235 T CA -0.330 61.767 62.100 -0.005 0.000 0.957 235 T CB 2.336 71.201 68.868 -0.004 0.000 0.930 235 T HN -0.255 nan 8.240 nan 0.000 0.443 236 V N 4.509 124.418 119.914 -0.009 0.000 2.378 236 V HA 0.592 4.671 4.120 -0.068 0.000 0.288 236 V C -0.043 176.043 176.094 -0.014 0.000 1.016 236 V CA -0.700 61.590 62.300 -0.017 0.000 0.840 236 V CB 1.529 33.339 31.823 -0.020 0.000 0.994 236 V HN 0.718 nan 8.190 nan 0.000 0.431 237 K N 2.852 123.240 120.400 -0.019 0.000 2.513 237 K HA 0.537 4.816 4.320 -0.068 0.000 0.251 237 K C -0.874 175.711 176.600 -0.025 0.000 0.939 237 K CA -0.371 55.907 56.287 -0.015 0.000 0.793 237 K CB 1.900 34.395 32.500 -0.008 0.000 1.241 237 K HN 0.723 nan 8.250 nan 0.000 0.431 238 T N 0.707 115.244 114.554 -0.028 0.000 3.245 238 T HA -0.100 4.209 4.350 -0.068 0.000 0.434 238 T C -0.791 173.875 174.700 -0.056 0.000 0.770 238 T CA 0.308 62.387 62.100 -0.035 0.000 2.278 238 T CB -1.174 67.681 68.868 -0.022 0.000 1.692 238 T HN 0.280 nan 8.240 nan 0.000 0.677 239 V N 2.467 122.331 119.914 -0.083 0.000 2.656 239 V HA 0.746 4.825 4.120 -0.068 0.000 0.307 239 V C 0.379 176.371 176.094 -0.169 0.000 1.051 239 V CA -0.637 61.585 62.300 -0.130 0.000 0.893 239 V CB 2.629 34.357 31.823 -0.158 0.000 0.999 239 V HN 0.725 nan 8.190 nan 0.000 0.426 240 T N 5.961 120.406 114.554 -0.182 0.000 2.847 240 T HA 0.650 4.959 4.350 -0.068 0.000 0.291 240 T C -0.537 174.014 174.700 -0.248 0.000 0.998 240 T CA -0.094 61.888 62.100 -0.196 0.000 0.967 240 T CB 0.757 69.553 68.868 -0.121 0.000 0.954 240 T HN 0.414 nan 8.240 nan 0.000 0.441 241 I N 3.892 124.256 120.570 -0.343 0.000 2.448 241 I HA 0.462 4.591 4.170 -0.068 0.000 0.281 241 I C 0.100 176.117 176.117 -0.167 0.000 1.027 241 I CA -0.438 60.681 61.300 -0.302 0.000 1.111 241 I CB 1.223 38.832 38.000 -0.652 0.000 1.236 241 I HN 0.661 nan 8.210 nan 0.000 0.452 242 S N 3.674 119.333 115.700 -0.067 0.000 2.618 242 S HA 0.513 4.942 4.470 -0.068 0.000 0.277 242 S C -0.226 174.363 174.600 -0.019 0.000 1.138 242 S CA -0.867 57.306 58.200 -0.045 0.000 0.844 242 S CB 1.794 64.953 63.200 -0.069 0.000 1.127 242 S HN 0.605 nan 8.310 nan 0.000 0.474 243 N N 0.235 118.928 118.700 -0.012 0.000 2.705 243 N HA -0.133 4.566 4.740 -0.068 0.000 0.255 243 N C -0.897 174.614 175.510 0.001 0.000 1.008 243 N CA 1.199 54.241 53.050 -0.013 0.000 0.742 243 N CB -1.698 36.769 38.487 -0.033 0.000 0.906 243 N HN 0.659 nan 8.380 nan 0.000 0.541 244 S N -0.256 115.470 115.700 0.042 0.000 2.599 244 S HA 0.546 4.975 4.470 -0.068 0.000 0.287 244 S C 0.023 174.664 174.600 0.068 0.000 1.105 244 S CA -0.959 57.294 58.200 0.089 0.000 0.899 244 S CB 2.616 65.953 63.200 0.227 0.000 1.100 244 S HN 0.134 nan 8.310 nan 0.000 0.482 245 K N 1.474 121.917 120.400 0.071 0.000 2.221 245 K HA 0.625 4.904 4.320 -0.068 0.000 0.258 245 K C -1.126 175.506 176.600 0.053 0.000 0.944 245 K CA -0.407 55.909 56.287 0.048 0.000 0.823 245 K CB 1.450 33.972 32.500 0.037 0.000 1.113 245 K HN 0.477 nan 8.250 nan 0.000 0.431 246 I N 2.778 123.367 120.570 0.032 0.000 2.410 246 I HA 0.328 4.457 4.170 -0.068 0.000 0.286 246 I C -0.835 175.293 176.117 0.018 0.000 1.009 246 I CA -1.131 60.183 61.300 0.024 0.000 1.111 246 I CB 1.783 39.789 38.000 0.010 0.000 1.262 246 I HN 0.175 nan 8.210 nan 0.000 0.443 247 V N 5.418 125.344 119.914 0.019 0.000 2.656 247 V HA 0.384 4.463 4.120 -0.068 0.000 0.307 247 V C -0.023 176.078 176.094 0.012 0.000 1.051 247 V CA -0.822 61.487 62.300 0.014 0.000 0.893 247 V CB 1.841 33.673 31.823 0.015 0.000 0.999 247 V HN 0.864 nan 8.190 nan 0.000 0.426 248 N N 1.862 120.568 118.700 0.009 0.000 2.714 248 N HA -0.163 4.537 4.740 -0.068 0.000 0.252 248 N C -0.081 175.437 175.510 0.014 0.000 1.014 248 N CA 1.120 54.175 53.050 0.007 0.000 0.735 248 N CB -0.706 37.783 38.487 0.004 0.000 0.924 248 N HN 0.714 nan 8.380 nan 0.000 0.540 249 S N -0.720 114.992 115.700 0.021 0.000 2.600 249 S HA 0.374 4.803 4.470 -0.068 0.000 0.300 249 S C 0.823 175.448 174.600 0.041 0.000 1.087 249 S CA -0.834 57.392 58.200 0.042 0.000 0.965 249 S CB 2.205 65.429 63.200 0.040 0.000 1.089 249 S HN 0.039 nan 8.310 nan 0.000 0.496 250 D N 1.487 121.929 120.400 0.070 0.000 2.117 250 D HA 0.042 4.641 4.640 -0.068 0.000 0.198 250 D C 0.134 176.440 176.300 0.010 0.000 0.982 250 D CA 1.392 55.394 54.000 0.003 0.000 0.828 250 D CB 0.099 40.842 40.800 -0.095 0.000 0.967 250 D HN 0.406 nan 8.370 nan 0.000 0.464 251 N N -1.180 117.548 118.700 0.045 0.000 2.321 251 N HA 0.421 5.120 4.740 -0.068 0.000 0.290 251 N C 0.564 176.093 175.510 0.032 0.000 1.212 251 N CA -0.431 52.660 53.050 0.068 0.000 0.767 251 N CB 2.201 40.740 38.487 0.087 0.000 1.494 251 N HN 0.052 nan 8.380 nan 0.000 0.479 252 G N 0.110 108.916 108.800 0.010 0.000 2.548 252 G HA2 0.139 4.058 3.960 -0.068 0.000 0.221 252 G HA3 0.139 4.058 3.960 -0.068 0.000 0.221 252 G C -0.164 174.681 174.900 -0.091 0.000 1.796 252 G CA 0.150 45.229 45.100 -0.034 0.000 0.889 252 G HN 0.332 nan 8.290 nan 0.000 0.599 253 V N 1.278 121.070 119.914 -0.204 0.000 2.461 253 V HA 0.546 4.625 4.120 -0.068 0.000 0.275 253 V C 0.128 176.026 176.094 -0.326 0.000 1.047 253 V CA -0.266 61.760 62.300 -0.457 0.000 0.955 253 V CB 0.969 32.318 31.823 -0.792 0.000 0.988 253 V HN 0.478 nan 8.190 nan 0.000 0.471 254 R N 5.096 125.445 120.500 -0.251 0.000 2.538 254 R HA 0.707 5.006 4.340 -0.068 0.000 0.292 254 R C -1.699 174.543 176.300 -0.096 0.000 1.008 254 R CA -0.559 55.460 56.100 -0.136 0.000 0.896 254 R CB 1.534 31.798 30.300 -0.059 0.000 1.187 254 R HN 0.712 nan 8.270 nan 0.000 0.440 255 I N 3.964 124.476 120.570 -0.097 0.000 2.499 255 I HA 0.409 4.538 4.170 -0.068 0.000 0.288 255 I C -0.781 175.295 176.117 -0.068 0.000 1.048 255 I CA -0.871 60.395 61.300 -0.058 0.000 1.062 255 I CB 2.260 40.239 38.000 -0.036 0.000 1.238 255 I HN 0.465 nan 8.210 nan 0.000 0.426 256 K N 4.029 124.367 120.400 -0.103 0.000 2.427 256 K HA 0.667 4.946 4.320 -0.068 0.000 0.252 256 K C -0.698 175.852 176.600 -0.082 0.000 0.931 256 K CA -0.752 55.446 56.287 -0.149 0.000 0.793 256 K CB 2.758 34.962 32.500 -0.493 0.000 1.211 256 K HN 0.712 nan 8.250 nan 0.000 0.426 257 T N -2.162 112.398 114.554 0.010 0.000 2.916 257 T HA 0.487 4.796 4.350 -0.068 0.000 0.292 257 T C -0.331 174.426 174.700 0.095 0.000 1.055 257 T CA -0.798 61.321 62.100 0.033 0.000 1.009 257 T CB 1.323 70.216 68.868 0.041 0.000 1.118 257 T HN 0.137 nan 8.240 nan 0.000 0.497 258 V N 2.567 122.527 119.914 0.077 0.000 2.498 258 V HA 0.419 4.498 4.120 -0.068 0.000 0.279 258 V C 1.037 177.180 176.094 0.082 0.000 1.048 258 V CA -0.600 61.763 62.300 0.104 0.000 0.967 258 V CB 1.248 33.113 31.823 0.071 0.000 0.988 258 V HN 1.138 nan 8.190 nan 0.000 0.473 259 S N 4.223 119.975 115.700 0.087 0.000 2.544 259 S HA 0.328 4.757 4.470 -0.068 0.000 0.290 259 S C 1.422 176.045 174.600 0.038 0.000 1.276 259 S CA 0.738 58.969 58.200 0.052 0.000 1.075 259 S CB -0.180 63.043 63.200 0.039 0.000 0.849 259 S HN 1.883 nan 8.310 nan 0.000 0.494 260 G N 2.963 111.780 108.800 0.028 0.000 2.212 260 G HA2 -0.194 3.725 3.960 -0.068 0.000 0.266 260 G HA3 -0.194 3.725 3.960 -0.068 0.000 0.266 260 G C 0.360 175.273 174.900 0.021 0.000 0.978 260 G CA 0.292 45.404 45.100 0.021 0.000 0.632 260 G HN 1.424 nan 8.290 nan 0.000 0.537 261 A N -0.116 122.720 122.820 0.027 0.000 2.272 261 A HA 0.823 5.102 4.320 -0.068 0.000 0.275 261 A C 0.758 178.354 177.584 0.019 0.000 1.096 261 A CA 1.017 53.068 52.037 0.023 0.000 0.822 261 A CB 0.493 19.509 19.000 0.028 0.000 1.088 261 A HN 1.676 nan 8.150 nan 0.000 0.495 262 T N -1.757 112.807 114.554 0.016 0.000 2.856 262 T HA 0.809 5.118 4.350 -0.068 0.000 0.283 262 T C 0.082 174.790 174.700 0.013 0.000 1.008 262 T CA 0.036 62.144 62.100 0.014 0.000 0.997 262 T CB 1.631 70.505 68.868 0.011 0.000 0.992 262 T HN 2.110 nan 8.240 nan 0.000 0.454 263 G N 0.182 108.991 108.800 0.014 0.000 2.335 263 G HA2 0.526 4.445 3.960 -0.068 0.000 0.291 263 G HA3 0.526 4.445 3.960 -0.068 0.000 0.291 263 G C -1.388 173.522 174.900 0.017 0.000 1.261 263 G CA -0.253 44.855 45.100 0.013 0.000 0.871 263 G HN 1.218 nan 8.290 nan 0.000 0.491 264 S N -1.594 114.117 115.700 0.017 0.000 2.563 264 S HA 0.570 4.999 4.470 -0.068 0.000 0.279 264 S C -1.648 172.965 174.600 0.023 0.000 1.155 264 S CA -0.387 57.827 58.200 0.024 0.000 0.928 264 S CB 1.666 64.878 63.200 0.020 0.000 1.107 264 S HN 1.318 nan 8.310 nan 0.000 0.462 265 V N 4.675 124.610 119.914 0.036 0.000 2.349 265 V HA 0.745 4.824 4.120 -0.068 0.000 0.284 265 V C -0.255 175.864 176.094 0.041 0.000 1.014 265 V CA -0.401 61.917 62.300 0.030 0.000 0.826 265 V CB 1.039 32.882 31.823 0.034 0.000 1.009 265 V HN 0.938 nan 8.190 nan 0.000 0.431 266 S N 2.281 117.996 115.700 0.024 0.000 2.569 266 S HA 0.799 5.228 4.470 -0.068 0.000 0.280 266 S C 0.406 175.011 174.600 0.009 0.000 1.111 266 S CA -0.144 58.074 58.200 0.031 0.000 0.887 266 S CB 1.946 65.168 63.200 0.036 0.000 1.095 266 S HN 2.159 nan 8.310 nan 0.000 0.476 267 G N 0.412 109.219 108.800 0.011 0.000 2.298 267 G HA2 -0.142 3.777 3.960 -0.068 0.000 0.287 267 G HA3 -0.142 3.777 3.960 -0.068 0.000 0.287 267 G C -0.277 174.603 174.900 -0.034 0.000 1.075 267 G CA 0.047 45.145 45.100 -0.005 0.000 0.960 267 G HN 1.251 nan 8.290 nan 0.000 0.502 268 V N 0.460 120.346 119.914 -0.046 0.000 2.398 268 V HA 0.718 4.797 4.120 -0.068 0.000 0.286 268 V C 0.502 176.545 176.094 -0.084 0.000 1.026 268 V CA -0.124 62.127 62.300 -0.082 0.000 0.868 268 V CB 1.965 33.750 31.823 -0.063 0.000 0.982 268 V HN 0.385 nan 8.190 nan 0.000 0.443 269 T N 4.957 119.434 114.554 -0.128 0.000 2.809 269 T HA 0.552 4.861 4.350 -0.068 0.000 0.284 269 T C -1.074 173.521 174.700 -0.175 0.000 0.992 269 T CA -0.246 61.792 62.100 -0.104 0.000 0.957 269 T CB 0.611 69.429 68.868 -0.083 0.000 0.942 269 T HN 0.400 nan 8.240 nan 0.000 0.439 270 Y N 2.389 122.575 120.300 -0.190 0.000 2.335 270 Y HA 0.543 5.051 4.550 -0.069 0.000 0.339 270 Y C 0.789 176.586 175.900 -0.172 0.000 0.987 270 Y CA -0.620 57.370 58.100 -0.184 0.000 1.140 270 Y CB 1.390 39.706 38.460 -0.240 0.000 1.173 270 Y HN 0.673 nan 8.280 nan 0.000 0.486 271 S N 0.764 116.465 115.700 0.002 0.000 2.540 271 S HA 0.639 5.068 4.470 -0.068 0.000 0.275 271 S C 0.083 174.674 174.600 -0.015 0.000 1.123 271 S CA -0.578 57.608 58.200 -0.023 0.000 0.907 271 S CB 1.605 64.784 63.200 -0.034 0.000 1.081 271 S HN 1.441 nan 8.310 nan 0.000 0.476 272 G N 1.871 110.660 108.800 -0.018 0.000 2.324 272 G HA2 -0.148 3.771 3.960 -0.068 0.000 0.292 272 G HA3 -0.148 3.771 3.960 -0.068 0.000 0.292 272 G C -0.315 174.585 174.900 -0.000 0.000 1.079 272 G CA 0.037 45.131 45.100 -0.011 0.000 1.026 272 G HN 0.838 nan 8.290 nan 0.000 0.506 273 I N 1.077 121.645 120.570 -0.003 0.000 2.339 273 I HA 0.367 4.496 4.170 -0.068 0.000 0.290 273 I C 0.673 176.786 176.117 -0.006 0.000 0.994 273 I CA -0.342 60.963 61.300 0.009 0.000 1.191 273 I CB 1.159 39.171 38.000 0.020 0.000 1.343 273 I HN 0.055 nan 8.210 nan 0.000 0.458 274 T N 7.562 122.119 114.554 0.005 0.000 2.829 274 T HA 0.682 4.991 4.350 -0.068 0.000 0.282 274 T C 0.112 174.814 174.700 0.003 0.000 0.990 274 T CA -0.436 61.665 62.100 0.002 0.000 1.028 274 T CB 1.359 70.231 68.868 0.007 0.000 0.951 274 T HN 0.275 nan 8.240 nan 0.000 0.460 275 L N 2.308 123.530 121.223 -0.002 0.000 2.346 275 L HA 0.684 4.983 4.340 -0.068 0.000 0.276 275 L C -0.121 176.751 176.870 0.003 0.000 1.006 275 L CA -0.790 54.049 54.840 -0.000 0.000 0.817 275 L CB 1.990 44.044 42.059 -0.007 0.000 1.272 275 L HN 0.570 nan 8.230 nan 0.000 0.421 276 S N 1.977 117.681 115.700 0.006 0.000 2.672 276 S HA 0.281 4.710 4.470 -0.068 0.000 0.291 276 S C -0.042 174.561 174.600 0.004 0.000 1.145 276 S CA -0.695 57.508 58.200 0.005 0.000 1.013 276 S CB 1.309 64.513 63.200 0.007 0.000 1.017 276 S HN 0.833 nan 8.310 nan 0.000 0.487 277 N N 2.199 120.901 118.700 0.002 0.000 2.714 277 N HA -0.157 4.542 4.740 -0.068 0.000 0.253 277 N C -0.717 174.792 175.510 -0.002 0.000 1.024 277 N CA 0.095 53.144 53.050 -0.001 0.000 0.726 277 N CB -0.667 37.819 38.487 -0.001 0.000 0.908 277 N HN 0.483 nan 8.380 nan 0.000 0.542 278 I N 1.226 121.795 120.570 -0.002 0.000 2.471 278 I HA 0.057 4.186 4.170 -0.068 0.000 0.286 278 I C 1.810 177.914 176.117 -0.021 0.000 1.079 278 I CA 0.263 61.562 61.300 -0.002 0.000 1.398 278 I CB 0.653 38.658 38.000 0.008 0.000 1.403 278 I HN 0.315 nan 8.210 nan 0.000 0.530 279 A N 6.953 129.754 122.820 -0.031 0.000 1.898 279 A HA -0.041 4.238 4.320 -0.068 0.000 0.214 279 A C 2.124 179.637 177.584 -0.117 0.000 1.183 279 A CA 1.027 53.029 52.037 -0.059 0.000 0.622 279 A CB 0.086 19.058 19.000 -0.047 0.000 0.824 279 A HN 0.751 nan 8.150 nan 0.000 0.444 280 K N -2.644 117.666 120.400 -0.151 0.000 2.313 280 K HA 0.232 4.511 4.320 -0.068 0.000 0.215 280 K C -0.900 175.409 176.600 -0.485 0.000 1.109 280 K CA 0.429 56.508 56.287 -0.347 0.000 0.895 280 K CB 0.480 32.796 32.500 -0.307 0.000 1.234 280 K HN 0.365 nan 8.250 nan 0.000 0.463 281 Y N -0.791 119.507 120.300 -0.003 0.000 2.386 281 Y HA 0.271 4.780 4.550 -0.068 0.000 0.334 281 Y C 0.815 176.718 175.900 0.005 0.000 1.002 281 Y CA -0.657 57.455 58.100 0.020 0.000 1.068 281 Y CB 1.923 40.418 38.460 0.059 0.000 1.203 281 Y HN 0.228 nan 8.280 nan 0.000 0.443 282 G N 2.733 111.630 108.800 0.163 0.000 2.433 282 G HA2 -0.041 3.878 3.960 -0.068 0.000 0.216 282 G HA3 -0.041 3.878 3.960 -0.068 0.000 0.216 282 G C 0.251 175.172 174.900 0.034 0.000 1.186 282 G CA 0.739 45.882 45.100 0.073 0.000 0.779 282 G HN 0.506 nan 8.290 nan 0.000 0.543 283 I N -0.386 120.225 120.570 0.069 0.000 2.499 283 I HA 0.496 4.625 4.170 -0.068 0.000 0.288 283 I C -1.412 174.729 176.117 0.041 0.000 1.048 283 I CA -0.782 60.510 61.300 -0.013 0.000 1.062 283 I CB 2.932 40.904 38.000 -0.045 0.000 1.238 283 I HN -0.090 nan 8.210 nan 0.000 0.426 284 V N 8.141 128.022 119.914 -0.054 0.000 2.569 284 V HA 0.600 4.679 4.120 -0.068 0.000 0.301 284 V C -1.238 174.784 176.094 -0.120 0.000 1.044 284 V CA -0.198 62.016 62.300 -0.144 0.000 0.874 284 V CB 1.924 33.523 31.823 -0.374 0.000 1.002 284 V HN 0.584 nan 8.190 nan 0.000 0.424 285 I N 7.277 127.785 120.570 -0.103 0.000 2.468 285 I HA 0.578 4.707 4.170 -0.068 0.000 0.284 285 I C -0.543 175.510 176.117 -0.107 0.000 1.038 285 I CA -0.200 61.075 61.300 -0.042 0.000 1.083 285 I CB 1.798 39.861 38.000 0.105 0.000 1.223 285 I HN 0.799 nan 8.210 nan 0.000 0.443 286 E N 5.278 125.440 120.200 -0.062 0.000 2.343 286 E HA 0.402 4.712 4.350 -0.068 0.000 0.278 286 E C -1.308 175.322 176.600 0.051 0.000 0.910 286 E CA -0.897 55.460 56.400 -0.071 0.000 0.757 286 E CB 1.758 31.394 29.700 -0.108 0.000 1.218 286 E HN 0.474 nan 8.360 nan 0.000 0.435 287 Q N 1.543 121.360 119.800 0.030 0.000 2.268 287 Q HA 0.092 4.391 4.340 -0.068 0.000 0.289 287 Q C -0.636 175.408 176.000 0.073 0.000 0.893 287 Q CA -0.024 55.814 55.803 0.060 0.000 1.057 287 Q CB 0.264 29.020 28.738 0.031 0.000 1.173 287 Q HN 0.541 nan 8.270 nan 0.000 0.449 288 D N -1.440 119.028 120.400 0.114 0.000 2.740 288 D HA -0.014 4.585 4.640 -0.068 0.000 0.301 288 D C -0.757 175.554 176.300 0.018 0.000 1.408 288 D CA -0.481 53.549 54.000 0.050 0.000 0.808 288 D CB -0.344 40.454 40.800 -0.002 0.000 1.128 288 D HN -0.001 nan 8.370 nan 0.000 0.465 289 Y N 1.541 121.851 120.300 0.017 0.000 2.359 289 Y HA 0.371 4.880 4.550 -0.069 0.000 0.334 289 Y C 0.478 176.390 175.900 0.021 0.000 1.058 289 Y CA -0.151 57.963 58.100 0.023 0.000 1.244 289 Y CB 1.123 39.596 38.460 0.022 0.000 1.187 289 Y HN 0.029 nan 8.280 nan 0.000 0.510 290 E N 3.752 123.991 120.200 0.065 0.000 2.265 290 E HA 0.252 4.561 4.350 -0.068 0.000 0.262 290 E C -0.663 175.973 176.600 0.060 0.000 0.889 290 E CA -0.519 55.915 56.400 0.057 0.000 0.789 290 E CB 0.469 30.180 29.700 0.017 0.000 1.221 290 E HN 0.696 nan 8.360 nan 0.000 0.414 291 N N 3.313 122.061 118.700 0.080 0.000 2.725 291 N HA -0.236 4.463 4.740 -0.068 0.000 0.249 291 N C 0.563 176.134 175.510 0.101 0.000 1.103 291 N CA 1.530 54.625 53.050 0.074 0.000 0.707 291 N CB -1.254 37.262 38.487 0.048 0.000 1.043 291 N HN 0.992 nan 8.380 nan 0.000 0.553 292 G N -2.423 106.481 108.800 0.172 0.000 2.176 292 G HA2 -0.271 3.648 3.960 -0.068 0.000 0.253 292 G HA3 -0.271 3.648 3.960 -0.068 0.000 0.253 292 G C -0.085 174.983 174.900 0.280 0.000 0.979 292 G CA 0.494 45.742 45.100 0.248 0.000 0.641 292 G HN 0.576 nan 8.290 nan 0.000 0.530 293 S N 1.211 116.953 115.700 0.071 0.000 2.536 293 S HA 0.706 5.135 4.470 -0.068 0.000 0.287 293 S C -2.822 171.461 174.600 -0.528 0.000 1.101 293 S CA -1.092 57.001 58.200 -0.178 0.000 0.950 293 S CB 3.020 66.179 63.200 -0.070 0.000 1.056 293 S HN 0.125 nan 8.310 nan 0.000 0.481 294 P HA 0.153 nan 4.420 nan 0.000 0.268 294 P C 0.738 177.898 177.300 -0.233 0.000 1.205 294 P CA -0.148 62.599 63.100 -0.589 0.000 0.771 294 P CB 0.360 31.829 31.700 -0.385 0.000 0.858 295 T N -1.353 113.114 114.554 -0.145 0.000 3.037 295 T HA 0.264 4.573 4.350 -0.068 0.000 0.251 295 T C 1.372 176.056 174.700 -0.027 0.000 1.079 295 T CA 0.715 62.776 62.100 -0.065 0.000 1.067 295 T CB -0.653 68.191 68.868 -0.040 0.000 0.948 295 T HN 0.591 nan 8.240 nan 0.000 0.496 296 G N 0.771 109.567 108.800 -0.007 0.000 2.195 296 G HA2 -0.201 3.718 3.960 -0.068 0.000 0.246 296 G HA3 -0.201 3.718 3.960 -0.068 0.000 0.246 296 G C 0.206 175.125 174.900 0.031 0.000 0.984 296 G CA 0.185 45.309 45.100 0.040 0.000 0.633 296 G HN 0.767 nan 8.290 nan 0.000 0.525 297 T N 3.844 118.403 114.554 0.008 0.000 2.864 297 T HA 0.587 4.896 4.350 -0.068 0.000 0.310 297 T C -2.465 172.234 174.700 -0.001 0.000 1.040 297 T CA -0.832 61.269 62.100 0.003 0.000 0.977 297 T CB 2.989 71.857 68.868 -0.000 0.000 0.976 297 T HN 0.207 nan 8.240 nan 0.000 0.459 298 P HA 0.316 nan 4.420 nan 0.000 0.274 298 P C -0.262 177.036 177.300 -0.003 0.000 1.231 298 P CA -0.283 62.812 63.100 -0.008 0.000 0.790 298 P CB 0.744 32.427 31.700 -0.029 0.000 0.951 299 T N -1.945 112.613 114.554 0.007 0.000 2.930 299 T HA 0.364 4.673 4.350 -0.068 0.000 0.290 299 T C 0.835 175.540 174.700 0.007 0.000 1.052 299 T CA -0.706 61.397 62.100 0.006 0.000 1.017 299 T CB 0.933 69.809 68.868 0.014 0.000 1.137 299 T HN 0.415 nan 8.240 nan 0.000 0.511 300 N N -0.319 118.383 118.700 0.003 0.000 2.236 300 N HA 0.164 4.863 4.740 -0.068 0.000 0.196 300 N C 1.545 177.061 175.510 0.009 0.000 1.114 300 N CA 0.307 53.358 53.050 0.001 0.000 0.859 300 N CB -0.289 38.193 38.487 -0.008 0.000 0.982 300 N HN 0.818 nan 8.380 nan 0.000 0.493 301 G N -0.197 108.611 108.800 0.014 0.000 2.744 301 G HA2 0.117 4.036 3.960 -0.068 0.000 0.211 301 G HA3 0.117 4.036 3.960 -0.068 0.000 0.211 301 G C -0.054 174.858 174.900 0.020 0.000 1.143 301 G CA 0.185 45.294 45.100 0.015 0.000 0.788 301 G HN 0.195 nan 8.290 nan 0.000 0.534 302 V N 2.722 122.652 119.914 0.027 0.000 2.313 302 V HA 0.257 4.336 4.120 -0.068 0.000 0.262 302 V C -2.269 173.852 176.094 0.046 0.000 1.011 302 V CA -1.860 60.460 62.300 0.033 0.000 0.858 302 V CB 1.254 33.097 31.823 0.033 0.000 1.104 302 V HN 0.018 nan 8.190 nan 0.000 0.456 303 P HA 0.250 nan 4.420 nan 0.000 0.268 303 P C -0.397 176.966 177.300 0.105 0.000 1.205 303 P CA 0.208 63.348 63.100 0.066 0.000 0.771 303 P CB 1.216 32.947 31.700 0.051 0.000 0.858 304 I N 2.813 123.488 120.570 0.174 0.000 2.359 304 I HA 0.269 4.398 4.170 -0.068 0.000 0.284 304 I C 0.643 176.999 176.117 0.398 0.000 1.018 304 I CA -0.127 61.327 61.300 0.257 0.000 1.173 304 I CB 1.109 39.313 38.000 0.340 0.000 1.326 304 I HN 0.338 nan 8.210 nan 0.000 0.462 305 T N 0.871 115.580 114.554 0.258 0.000 2.906 305 T HA 0.647 4.956 4.350 -0.068 0.000 0.295 305 T C 0.582 175.393 174.700 0.185 0.000 1.061 305 T CA -0.352 61.909 62.100 0.269 0.000 1.000 305 T CB 1.889 70.851 68.868 0.157 0.000 1.103 305 T HN 0.903 nan 8.240 nan 0.000 0.486 306 G N 0.694 109.619 108.800 0.208 0.000 2.295 306 G HA2 -0.145 3.774 3.960 -0.068 0.000 0.287 306 G HA3 -0.145 3.774 3.960 -0.068 0.000 0.287 306 G C -0.297 174.630 174.900 0.045 0.000 1.055 306 G CA 0.177 45.349 45.100 0.121 0.000 0.922 306 G HN 1.121 nan 8.290 nan 0.000 0.503 307 L N 1.246 122.454 121.223 -0.026 0.000 2.265 307 L HA 0.747 5.046 4.340 -0.068 0.000 0.288 307 L C 0.301 177.114 176.870 -0.095 0.000 1.058 307 L CA -0.139 54.557 54.840 -0.241 0.000 0.809 307 L CB 1.434 42.987 42.059 -0.844 0.000 1.179 307 L HN 0.103 nan 8.230 nan 0.000 0.429 308 T N 6.360 120.872 114.554 -0.070 0.000 2.786 308 T HA 0.597 4.906 4.350 -0.068 0.000 0.283 308 T C -0.711 173.894 174.700 -0.159 0.000 0.992 308 T CA -0.281 61.798 62.100 -0.034 0.000 0.954 308 T CB 0.955 69.819 68.868 -0.007 0.000 0.934 308 T HN 0.286 nan 8.240 nan 0.000 0.440 309 L N 2.889 123.913 121.223 -0.330 0.000 2.313 309 L HA 0.683 4.982 4.340 -0.068 0.000 0.283 309 L C 0.102 176.822 176.870 -0.249 0.000 1.013 309 L CA -0.148 54.402 54.840 -0.483 0.000 0.816 309 L CB 1.930 43.283 42.059 -1.177 0.000 1.236 309 L HN 0.620 nan 8.230 nan 0.000 0.419 310 S N 3.205 118.815 115.700 -0.151 0.000 2.614 310 S HA 0.550 4.979 4.470 -0.068 0.000 0.288 310 S C -0.804 173.758 174.600 -0.064 0.000 1.137 310 S CA -0.686 57.471 58.200 -0.071 0.000 0.992 310 S CB 0.450 63.630 63.200 -0.033 0.000 1.026 310 S HN 0.563 nan 8.310 nan 0.000 0.486 311 K N 3.028 123.401 120.400 -0.045 0.000 3.619 311 K HA -0.111 4.168 4.320 -0.068 0.000 0.275 311 K C -0.712 175.858 176.600 -0.050 0.000 0.993 311 K CA 0.561 56.828 56.287 -0.032 0.000 0.787 311 K CB -1.342 31.148 32.500 -0.018 0.000 1.431 311 K HN 0.512 nan 8.250 nan 0.000 0.451 312 I N 1.931 122.455 120.570 -0.077 0.000 2.354 312 I HA 0.199 4.328 4.170 -0.068 0.000 0.286 312 I C 0.813 176.895 176.117 -0.057 0.000 1.007 312 I CA -0.124 61.120 61.300 -0.094 0.000 1.167 312 I CB 0.908 38.792 38.000 -0.193 0.000 1.320 312 I HN 0.331 nan 8.210 nan 0.000 0.458 313 T N 1.790 116.323 114.554 -0.034 0.000 2.909 313 T HA 0.940 5.249 4.350 -0.068 0.000 0.299 313 T C -0.115 174.579 174.700 -0.009 0.000 1.073 313 T CA -0.493 61.598 62.100 -0.014 0.000 0.999 313 T CB 2.825 71.689 68.868 -0.005 0.000 1.098 313 T HN 1.050 nan 8.240 nan 0.000 0.477 314 G N 1.153 109.952 108.800 -0.001 0.000 2.339 314 G HA2 0.433 4.353 3.960 -0.068 0.000 0.275 314 G HA3 0.433 4.353 3.960 -0.068 0.000 0.275 314 G C -0.887 174.017 174.900 0.006 0.000 1.323 314 G CA -0.280 44.821 45.100 0.002 0.000 0.927 314 G HN 1.758 nan 8.290 nan 0.000 0.486 315 S N -1.145 114.559 115.700 0.006 0.000 2.472 315 S HA 0.807 5.236 4.470 -0.068 0.000 0.303 315 S C -0.570 174.034 174.600 0.006 0.000 1.099 315 S CA -0.675 57.529 58.200 0.007 0.000 1.077 315 S CB 2.005 65.208 63.200 0.005 0.000 1.031 315 S HN 1.355 nan 8.310 nan 0.000 0.487 316 V N 2.143 122.061 119.914 0.006 0.000 2.628 316 V HA 0.751 4.830 4.120 -0.068 0.000 0.306 316 V C 0.750 176.839 176.094 -0.009 0.000 1.045 316 V CA -0.832 61.468 62.300 0.000 0.000 0.905 316 V CB 1.499 33.328 31.823 0.010 0.000 0.997 316 V HN 1.248 nan 8.190 nan 0.000 0.436 317 A N 2.985 125.793 122.820 -0.020 0.000 2.520 317 A HA 0.254 4.533 4.320 -0.068 0.000 0.235 317 A C 1.633 179.200 177.584 -0.028 0.000 1.065 317 A CA 0.582 52.605 52.037 -0.025 0.000 0.764 317 A CB 0.113 19.093 19.000 -0.033 0.000 1.002 317 A HN 1.390 nan 8.150 nan 0.000 0.502 318 S N 1.066 116.752 115.700 -0.023 0.000 2.419 318 S HA -0.198 4.231 4.470 -0.068 0.000 0.235 318 S C 1.598 176.177 174.600 -0.035 0.000 1.019 318 S CA 1.667 59.853 58.200 -0.023 0.000 0.982 318 S CB -0.721 62.468 63.200 -0.018 0.000 0.789 318 S HN 1.496 nan 8.310 nan 0.000 0.490 319 S N 0.692 116.364 115.700 -0.046 0.000 2.558 319 S HA 0.404 4.833 4.470 -0.068 0.000 0.217 319 S C 1.051 175.595 174.600 -0.094 0.000 0.975 319 S CA -0.086 58.077 58.200 -0.062 0.000 0.912 319 S CB -0.446 62.719 63.200 -0.058 0.000 0.776 319 S HN 0.696 nan 8.310 nan 0.000 0.526 320 G N 0.341 109.083 108.800 -0.096 0.000 2.532 320 G HA2 0.558 4.477 3.960 -0.068 0.000 0.291 320 G HA3 0.558 4.477 3.960 -0.068 0.000 0.291 320 G C -1.025 173.807 174.900 -0.112 0.000 1.349 320 G CA -0.565 44.447 45.100 -0.146 0.000 1.038 320 G HN 0.254 nan 8.290 nan 0.000 0.518 321 T N 0.452 114.937 114.554 -0.116 0.000 2.848 321 T HA 0.255 4.564 4.350 -0.068 0.000 0.285 321 T C 0.879 175.647 174.700 0.113 0.000 0.995 321 T CA -0.643 61.463 62.100 0.010 0.000 0.970 321 T CB 1.784 70.681 68.868 0.048 0.000 0.976 321 T HN 0.382 nan 8.240 nan 0.000 0.441 322 N N 1.442 120.209 118.700 0.111 0.000 2.025 322 N HA -0.039 4.660 4.740 -0.068 0.000 0.194 322 N C 0.394 176.014 175.510 0.182 0.000 1.044 322 N CA 1.073 54.196 53.050 0.121 0.000 0.851 322 N CB 0.096 38.642 38.487 0.099 0.000 1.036 322 N HN 0.368 nan 8.380 nan 0.000 0.422 323 V N -0.005 120.042 119.914 0.222 0.000 2.733 323 V HA 0.266 4.345 4.120 -0.068 0.000 0.306 323 V C -1.621 174.656 176.094 0.305 0.000 1.084 323 V CA -0.900 61.552 62.300 0.253 0.000 0.905 323 V CB 2.399 34.376 31.823 0.255 0.000 1.010 323 V HN 0.171 nan 8.190 nan 0.000 0.424 324 Y N 5.649 125.990 120.300 0.068 0.000 2.329 324 Y HA 0.737 5.245 4.550 -0.069 0.000 0.328 324 Y C -0.979 174.910 175.900 -0.017 0.000 0.992 324 Y CA -1.539 56.550 58.100 -0.018 0.000 1.151 324 Y CB 1.560 39.892 38.460 -0.214 0.000 1.150 324 Y HN 0.581 nan 8.280 nan 0.000 0.450 325 I N 7.795 128.273 120.570 -0.153 0.000 2.410 325 I HA 0.320 4.449 4.170 -0.068 0.000 0.286 325 I C -1.211 174.682 176.117 -0.373 0.000 1.009 325 I CA -0.795 60.388 61.300 -0.194 0.000 1.111 325 I CB 1.765 39.758 38.000 -0.011 0.000 1.262 325 I HN 0.494 nan 8.210 nan 0.000 0.443 326 L N 7.684 128.624 121.223 -0.471 0.000 2.445 326 L HA 0.484 4.783 4.340 -0.068 0.000 0.252 326 L C -0.728 176.032 176.870 -0.183 0.000 1.105 326 L CA 0.084 54.695 54.840 -0.382 0.000 0.943 326 L CB 0.445 42.174 42.059 -0.549 0.000 1.277 326 L HN 0.615 nan 8.230 nan 0.000 0.465 327 c N 2.957 121.470 118.600 -0.145 0.000 2.365 327 c HA 0.825 5.354 4.570 -0.068 0.000 0.351 327 c C 1.118 175.150 174.090 -0.096 0.000 1.240 327 c CA -0.716 55.548 56.329 -0.108 0.000 2.062 327 c CB 0.712 43.115 42.510 -0.179 0.000 2.387 327 c HN 0.864 nan 8.230 nan 0.000 0.537 328 A N 2.918 125.700 122.820 -0.064 0.000 2.366 328 A HA 0.461 4.740 4.320 -0.068 0.000 0.249 328 A C 0.524 178.065 177.584 -0.072 0.000 1.084 328 A CA -0.020 51.985 52.037 -0.054 0.000 0.794 328 A CB 0.091 19.073 19.000 -0.030 0.000 1.034 328 A HN 0.902 nan 8.150 nan 0.000 0.491 329 S N 0.097 115.759 115.700 -0.063 0.000 2.544 329 S HA 0.373 4.802 4.470 -0.068 0.000 0.290 329 S C 1.497 176.056 174.600 -0.068 0.000 1.276 329 S CA 0.965 59.123 58.200 -0.070 0.000 1.075 329 S CB 0.188 63.356 63.200 -0.053 0.000 0.849 329 S HN 2.168 nan 8.310 nan 0.000 0.494 330 G N 2.366 111.114 108.800 -0.087 0.000 2.189 330 G HA2 -0.324 3.595 3.960 -0.068 0.000 0.267 330 G HA3 -0.324 3.595 3.960 -0.068 0.000 0.267 330 G C 0.747 175.603 174.900 -0.073 0.000 0.975 330 G CA 0.416 45.469 45.100 -0.079 0.000 0.644 330 G HN 1.095 nan 8.290 nan 0.000 0.537 331 A N -1.246 121.529 122.820 -0.074 0.000 2.275 331 A HA 0.545 4.824 4.320 -0.068 0.000 0.212 331 A C 0.972 178.539 177.584 -0.028 0.000 1.201 331 A CA 1.292 53.307 52.037 -0.038 0.000 0.843 331 A CB 0.110 19.098 19.000 -0.021 0.000 0.873 331 A HN 0.952 nan 8.150 nan 0.000 0.492 332 c N 0.543 119.068 118.600 -0.125 0.000 2.396 332 c HA 0.764 5.293 4.570 -0.068 0.000 0.321 332 c C 0.084 173.960 174.090 -0.357 0.000 1.233 332 c CA -0.414 55.797 56.329 -0.197 0.000 1.440 332 c CB 0.657 42.878 42.510 -0.481 0.000 2.110 332 c HN 0.562 nan 8.230 nan 0.000 0.473 333 S N 1.454 117.048 115.700 -0.177 0.000 2.588 333 S HA 0.695 5.124 4.470 -0.068 0.000 0.269 333 S C -0.706 173.966 174.600 0.121 0.000 1.157 333 S CA -0.612 57.506 58.200 -0.137 0.000 0.824 333 S CB 0.936 64.096 63.200 -0.067 0.000 1.126 333 S HN 1.112 nan 8.310 nan 0.000 0.464 334 N N -0.049 118.711 118.700 0.100 0.000 2.671 334 N HA -0.130 4.569 4.740 -0.068 0.000 0.261 334 N C -1.611 174.146 175.510 0.412 0.000 1.053 334 N CA 0.770 53.937 53.050 0.194 0.000 0.732 334 N CB -1.353 37.223 38.487 0.149 0.000 0.887 334 N HN 0.592 nan 8.380 nan 0.000 0.546 335 W N 0.990 122.313 121.300 0.039 0.000 2.578 335 W HA 0.590 5.209 4.660 -0.068 0.000 0.346 335 W C 0.284 176.881 176.519 0.131 0.000 1.075 335 W CA -0.638 56.770 57.345 0.105 0.000 1.233 335 W CB 0.979 30.464 29.460 0.042 0.000 1.358 335 W HN 0.081 nan 8.180 nan 0.000 0.574 336 K N 1.892 122.562 120.400 0.449 0.000 2.640 336 K HA 0.294 4.573 4.320 -0.068 0.000 0.245 336 K C -1.518 175.368 176.600 0.477 0.000 0.962 336 K CA -0.402 56.093 56.287 0.346 0.000 0.896 336 K CB 1.386 34.004 32.500 0.197 0.000 1.147 336 K HN 0.171 nan 8.250 nan 0.000 0.445 337 W N 1.759 123.109 121.300 0.082 0.000 2.532 337 W HA 0.498 5.117 4.660 -0.068 0.000 0.321 337 W C -0.122 176.422 176.519 0.042 0.000 1.037 337 W CA -0.652 56.724 57.345 0.052 0.000 1.220 337 W CB 1.848 31.351 29.460 0.072 0.000 1.361 337 W HN 0.556 nan 8.180 nan 0.000 0.468 338 S N 0.219 116.034 115.700 0.191 0.000 2.556 338 S HA 0.653 5.083 4.470 -0.068 0.000 0.271 338 S C 0.221 174.861 174.600 0.067 0.000 1.135 338 S CA -0.386 57.889 58.200 0.125 0.000 0.858 338 S CB 1.620 64.876 63.200 0.092 0.000 1.114 338 S HN 1.538 nan 8.310 nan 0.000 0.468 339 G N 0.247 109.084 108.800 0.061 0.000 2.249 339 G HA2 -0.194 3.725 3.960 -0.068 0.000 0.273 339 G HA3 -0.194 3.725 3.960 -0.068 0.000 0.273 339 G C -0.073 174.839 174.900 0.021 0.000 1.036 339 G CA 0.180 45.300 45.100 0.034 0.000 0.824 339 G HN 1.338 nan 8.290 nan 0.000 0.504 340 V N 0.464 120.407 119.914 0.048 0.000 2.385 340 V HA 0.644 4.723 4.120 -0.068 0.000 0.269 340 V C 0.620 176.746 176.094 0.055 0.000 1.043 340 V CA 0.543 62.861 62.300 0.030 0.000 0.906 340 V CB 1.708 33.577 31.823 0.077 0.000 0.995 340 V HN 0.547 nan 8.190 nan 0.000 0.467 341 S N 4.971 120.687 115.700 0.028 0.000 2.389 341 S HA 0.512 4.941 4.470 -0.068 0.000 0.201 341 S C -0.938 173.678 174.600 0.027 0.000 1.422 341 S CA -0.389 57.833 58.200 0.035 0.000 1.216 341 S CB 0.742 63.959 63.200 0.028 0.000 1.130 341 S HN 0.424 nan 8.310 nan 0.000 0.465 342 V N 4.928 124.866 119.914 0.040 0.000 2.357 342 V HA 0.705 4.784 4.120 -0.068 0.000 0.284 342 V C 0.300 176.420 176.094 0.043 0.000 1.018 342 V CA -0.354 61.967 62.300 0.035 0.000 0.841 342 V CB 1.416 33.263 31.823 0.040 0.000 0.991 342 V HN 0.901 nan 8.190 nan 0.000 0.437 343 T N 0.693 115.265 114.554 0.031 0.000 2.883 343 T HA 0.809 5.118 4.350 -0.068 0.000 0.296 343 T C 0.605 175.317 174.700 0.020 0.000 1.117 343 T CA 0.135 62.252 62.100 0.028 0.000 1.006 343 T CB 2.104 70.986 68.868 0.024 0.000 1.191 343 T HN 1.447 nan 8.240 nan 0.000 0.508 344 G N -0.071 108.739 108.800 0.017 0.000 2.307 344 G HA2 0.088 4.007 3.960 -0.068 0.000 0.210 344 G HA3 0.088 4.007 3.960 -0.068 0.000 0.210 344 G C 0.516 175.419 174.900 0.004 0.000 1.005 344 G CA 0.153 45.258 45.100 0.009 0.000 0.634 344 G HN 1.337 nan 8.290 nan 0.000 0.496 345 G N 0.077 108.882 108.800 0.008 0.000 2.568 345 G HA2 0.592 4.511 3.960 -0.068 0.000 0.293 345 G HA3 0.592 4.511 3.960 -0.068 0.000 0.293 345 G C -0.008 174.896 174.900 0.006 0.000 1.347 345 G CA -0.298 44.801 45.100 -0.001 0.000 1.039 345 G HN 0.444 nan 8.290 nan 0.000 0.523 346 K N -0.080 120.318 120.400 -0.003 0.000 2.219 346 K HA 0.242 4.521 4.320 -0.068 0.000 0.258 346 K C -0.097 176.520 176.600 0.028 0.000 1.008 346 K CA 0.225 56.514 56.287 0.004 0.000 0.928 346 K CB 0.709 33.200 32.500 -0.014 0.000 0.983 346 K HN 0.250 nan 8.250 nan 0.000 0.484 347 K N 1.130 121.549 120.400 0.032 0.000 2.211 347 K HA 0.124 4.403 4.320 -0.068 0.000 0.275 347 K C -0.302 176.329 176.600 0.052 0.000 1.024 347 K CA -0.406 55.912 56.287 0.052 0.000 0.887 347 K CB 1.704 34.231 32.500 0.045 0.000 1.084 347 K HN 0.434 nan 8.250 nan 0.000 0.463 348 S N 1.510 117.259 115.700 0.082 0.000 2.537 348 S HA -0.017 4.412 4.470 -0.068 0.000 0.286 348 S C 1.109 175.753 174.600 0.073 0.000 1.299 348 S CA -0.393 57.856 58.200 0.081 0.000 1.067 348 S CB 0.309 63.607 63.200 0.164 0.000 0.864 348 S HN 0.692 nan 8.310 nan 0.000 0.494 349 T N 1.974 116.557 114.554 0.047 0.000 3.144 349 T HA 0.303 4.612 4.350 -0.068 0.000 0.249 349 T C 0.826 175.564 174.700 0.062 0.000 1.089 349 T CA 0.012 62.138 62.100 0.043 0.000 0.989 349 T CB -0.097 68.783 68.868 0.021 0.000 0.992 349 T HN 0.651 nan 8.240 nan 0.000 0.540 350 K N 0.083 120.550 120.400 0.110 0.000 2.374 350 K HA 0.307 4.586 4.320 -0.068 0.000 0.202 350 K C -0.000 176.751 176.600 0.251 0.000 1.040 350 K CA -0.405 55.982 56.287 0.167 0.000 1.085 350 K CB 0.298 32.892 32.500 0.156 0.000 0.873 350 K HN 0.340 nan 8.250 nan 0.000 0.539 351 c N 2.158 120.876 118.600 0.196 0.000 2.676 351 c HA 0.222 4.751 4.570 -0.068 0.000 0.416 351 c C 0.888 174.979 174.090 0.002 0.000 1.299 351 c CA -0.486 55.898 56.329 0.091 0.000 2.048 351 c CB 0.044 42.590 42.510 0.061 0.000 2.713 351 c HN 0.430 nan 8.230 nan 0.000 0.624 352 S N 2.176 117.834 115.700 -0.070 0.000 2.547 352 S HA 0.467 4.896 4.470 -0.068 0.000 0.281 352 S C -0.503 174.015 174.600 -0.138 0.000 1.118 352 S CA -0.639 57.511 58.200 -0.084 0.000 0.947 352 S CB 0.933 64.096 63.200 -0.062 0.000 1.053 352 S HN 0.845 nan 8.310 nan 0.000 0.482 353 N N 0.835 119.451 118.700 -0.140 0.000 2.725 353 N HA -0.142 4.557 4.740 -0.068 0.000 0.251 353 N C -0.578 174.758 175.510 -0.289 0.000 1.031 353 N CA 0.787 53.726 53.050 -0.184 0.000 0.720 353 N CB -1.359 37.032 38.487 -0.162 0.000 0.930 353 N HN 0.817 nan 8.380 nan 0.000 0.543 354 I N 1.082 121.475 120.570 -0.294 0.000 2.598 354 I HA 0.027 4.156 4.170 -0.068 0.000 0.284 354 I C -1.441 174.393 176.117 -0.472 0.000 1.140 354 I CA -1.182 59.862 61.300 -0.426 0.000 1.420 354 I CB 0.139 37.946 38.000 -0.322 0.000 1.387 354 I HN -0.158 nan 8.210 nan 0.000 0.553 355 P HA -0.049 nan 4.420 nan 0.000 0.256 355 P C -0.470 176.634 177.300 -0.327 0.000 1.173 355 P CA 0.095 62.862 63.100 -0.555 0.000 0.768 355 P CB 0.135 31.350 31.700 -0.807 0.000 0.758 356 S N 2.567 118.130 115.700 -0.227 0.000 2.562 356 S HA 0.400 4.829 4.470 -0.068 0.000 0.281 356 S C 1.467 176.001 174.600 -0.111 0.000 1.333 356 S CA 0.070 58.179 58.200 -0.152 0.000 1.052 356 S CB 0.459 63.588 63.200 -0.117 0.000 0.884 356 S HN 0.913 nan 8.310 nan 0.000 0.506 357 G N 1.695 110.445 108.800 -0.083 0.000 2.189 357 G HA2 -0.368 3.551 3.960 -0.068 0.000 0.267 357 G HA3 -0.368 3.551 3.960 -0.068 0.000 0.267 357 G C 1.004 175.888 174.900 -0.025 0.000 0.975 357 G CA 0.865 45.938 45.100 -0.045 0.000 0.644 357 G HN 1.640 nan 8.290 nan 0.000 0.537 358 S N -0.660 115.007 115.700 -0.054 0.000 2.453 358 S HA 0.347 4.776 4.470 -0.068 0.000 0.231 358 S C 2.485 177.107 174.600 0.037 0.000 1.005 358 S CA 1.573 59.775 58.200 0.002 0.000 0.949 358 S CB -0.049 63.127 63.200 -0.039 0.000 0.774 358 S HN 2.406 nan 8.310 nan 0.000 0.510 359 G N 0.933 109.726 108.800 -0.012 0.000 2.199 359 G HA2 -0.124 3.795 3.960 -0.068 0.000 0.254 359 G HA3 -0.124 3.795 3.960 -0.068 0.000 0.254 359 G C 0.253 175.150 174.900 -0.004 0.000 0.982 359 G CA -0.002 45.125 45.100 0.044 0.000 0.632 359 G HN 1.322 nan 8.290 nan 0.000 0.529 360 A N -0.003 122.634 122.820 -0.305 0.000 2.425 360 A HA 0.917 5.196 4.320 -0.068 0.000 0.249 360 A C 0.583 177.945 177.584 -0.371 0.000 1.084 360 A CA 1.216 52.793 52.037 -0.766 0.000 0.781 360 A CB 0.775 18.825 19.000 -1.584 0.000 1.019 360 A HN 2.252 nan 8.150 nan 0.000 0.490 361 A N 1.357 124.045 122.820 -0.219 0.000 2.589 361 A HA 0.581 4.860 4.320 -0.068 0.000 0.296 361 A C -0.331 177.268 177.584 0.025 0.000 1.062 361 A CA -0.471 51.524 52.037 -0.070 0.000 0.686 361 A CB 0.444 19.443 19.000 -0.001 0.000 1.282 361 A HN 1.053 nan 8.150 nan 0.000 0.404 362 c N 0.000 118.618 118.600 0.030 0.000 2.653 362 c HA 0.000 4.529 4.570 -0.068 0.000 0.325 362 c CA 0.000 56.383 56.329 0.090 0.000 1.963 362 c CB 0.000 42.569 42.510 0.098 0.000 2.134 362 c HN 0.000 nan 8.230 nan 0.000 0.568