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 1czf_1_B DATA FIRST_RESID 28 DATA SEQUENCE DScTFTTAAA AKAGKAKcST ITLNNIEVPA GTTLDLTGLT SGTKVIFEGT DATA SEQUENCE TTFQYEEWAG PLISMSGEHI TVTGASGHLI NCDGARWWDG KGTSGKKKPK DATA SEQUENCE FFYAHGLDSS SITGLNIKNT PLMAFSVQAN DITFTDVTIN NADGDTQGGH DATA SEQUENCE NTDAFDVGNS VGVNIIKPWV HNQDDcLAVN SGENIWFTGG TcIGGHGLSI DATA SEQUENCE GSVGDRSNNV VKNVTIEHST VSNSENAVRI KTISGATGSV SEITYSNIVM DATA SEQUENCE SGISDYGVVI QQDYEDGKPT GKPTNGVTIQ DVKLESVTGS VDSGATEIYL DATA SEQUENCE LcGSGScSDW TWDDVKVTGG KKSTAcKNFP SVASc 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 28 D HA 0.000 nan 4.640 nan 0.000 0.175 28 D C 0.000 176.282 176.300 -0.030 0.000 2.045 28 D CA 0.000 53.991 54.000 -0.014 0.000 0.868 28 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 29 S N 0.485 116.155 115.700 -0.050 0.000 2.465 29 S HA 0.599 5.069 4.470 0.000 0.000 0.279 29 S C -0.513 174.006 174.600 -0.134 0.000 1.201 29 S CA -0.349 57.806 58.200 -0.074 0.000 1.053 29 S CB 0.077 63.238 63.200 -0.065 0.000 0.953 29 S HN 0.399 nan 8.310 nan 0.000 0.488 30 c N 2.811 121.290 118.600 -0.201 0.000 2.634 30 c HA 0.781 5.351 4.570 0.000 0.000 0.313 30 c C 0.242 174.004 174.090 -0.547 0.000 1.198 30 c CA -0.816 55.254 56.329 -0.432 0.000 1.605 30 c CB 1.627 43.792 42.510 -0.575 0.000 2.196 30 c HN 0.728 nan 8.230 nan 0.000 0.486 31 T N 2.461 116.614 114.554 -0.669 0.000 2.881 31 T HA 0.604 4.955 4.350 0.000 0.000 0.291 31 T C -1.086 173.267 174.700 -0.578 0.000 0.990 31 T CA -0.074 61.741 62.100 -0.474 0.000 0.976 31 T CB 0.397 69.127 68.868 -0.229 0.000 0.970 31 T HN 0.362 nan 8.240 nan 0.000 0.438 32 F N 1.767 121.690 119.950 -0.044 0.000 2.495 32 F HA 0.441 4.968 4.527 0.000 0.000 0.327 32 F C 1.607 177.385 175.800 -0.037 0.000 1.103 32 F CA -1.129 56.846 58.000 -0.041 0.000 0.949 32 F CB 1.891 40.861 39.000 -0.051 0.000 1.142 32 F HN 0.592 nan 8.300 nan 0.000 0.457 33 T N -3.184 111.467 114.554 0.161 0.000 3.054 33 T HA 0.197 4.547 4.350 0.000 0.000 0.255 33 T C 0.377 175.115 174.700 0.065 0.000 1.035 33 T CA 0.329 62.478 62.100 0.081 0.000 0.941 33 T CB -0.296 68.600 68.868 0.047 0.000 1.026 33 T HN 0.634 nan 8.240 nan 0.000 0.533 34 T N -2.105 112.497 114.554 0.080 0.000 2.906 34 T HA 0.789 5.139 4.350 0.000 0.000 0.295 34 T C 1.293 175.983 174.700 -0.017 0.000 1.061 34 T CA -0.284 61.830 62.100 0.022 0.000 1.000 34 T CB 1.699 70.574 68.868 0.012 0.000 1.103 34 T HN 0.001 nan 8.240 nan 0.000 0.486 35 A N 1.458 124.253 122.820 -0.041 0.000 1.898 35 A HA 0.311 4.632 4.320 0.000 0.000 0.216 35 A C 2.537 180.048 177.584 -0.122 0.000 1.181 35 A CA 1.762 53.756 52.037 -0.072 0.000 0.620 35 A CB -1.414 17.564 19.000 -0.037 0.000 0.819 35 A HN 1.362 nan 8.150 nan 0.000 0.442 36 A N -0.076 122.688 122.820 -0.093 0.000 1.902 36 A HA 0.155 4.475 4.320 0.000 0.000 0.217 36 A C 2.488 179.979 177.584 -0.155 0.000 1.181 36 A CA 2.065 54.041 52.037 -0.103 0.000 0.623 36 A CB -0.965 17.997 19.000 -0.063 0.000 0.818 36 A HN 1.032 nan 8.150 nan 0.000 0.443 37 A N -0.196 122.538 122.820 -0.145 0.000 1.930 37 A HA 0.189 4.509 4.320 0.000 0.000 0.217 37 A C 2.493 179.649 177.584 -0.713 0.000 1.175 37 A CA 1.990 53.925 52.037 -0.170 0.000 0.627 37 A CB -0.959 18.105 19.000 0.106 0.000 0.815 37 A HN 1.019 nan 8.150 nan 0.000 0.443 38 A N -0.046 122.211 122.820 -0.939 0.000 1.877 38 A HA -0.174 4.146 4.320 0.000 0.000 0.216 38 A C 2.144 179.273 177.584 -0.759 0.000 1.186 38 A CA 2.018 53.187 52.037 -1.446 0.000 0.620 38 A CB -0.476 18.131 19.000 -0.656 0.000 0.822 38 A HN 0.562 nan 8.150 nan 0.000 0.443 39 K N -0.312 119.842 120.400 -0.411 0.000 2.057 39 K HA -0.086 4.234 4.320 0.000 0.000 0.207 39 K C 2.107 178.582 176.600 -0.210 0.000 1.049 39 K CA 1.299 57.441 56.287 -0.242 0.000 0.931 39 K CB -0.331 32.077 32.500 -0.153 0.000 0.714 39 K HN 0.351 nan 8.250 nan 0.000 0.440 40 A N 0.249 122.940 122.820 -0.216 0.000 1.930 40 A HA -0.015 4.305 4.320 0.000 0.000 0.217 40 A C 2.113 179.639 177.584 -0.096 0.000 1.175 40 A CA 1.695 53.656 52.037 -0.126 0.000 0.627 40 A CB -0.544 18.404 19.000 -0.086 0.000 0.815 40 A HN 0.531 nan 8.150 nan 0.000 0.443 41 G N -0.270 108.438 108.800 -0.154 0.000 3.159 41 G HA2 0.106 4.066 3.960 0.000 0.000 0.232 41 G HA3 0.106 4.066 3.960 0.000 0.000 0.232 41 G C 1.304 176.275 174.900 0.118 0.000 1.116 41 G CA 0.598 45.728 45.100 0.050 0.000 0.767 41 G HN 0.684 nan 8.290 nan 0.000 0.547 42 K N 0.863 121.232 120.400 -0.052 0.000 2.089 42 K HA -0.044 4.276 4.320 0.000 0.000 0.210 42 K C 2.450 179.090 176.600 0.067 0.000 1.048 42 K CA 1.555 57.862 56.287 0.034 0.000 0.926 42 K CB -0.556 31.905 32.500 -0.064 0.000 0.714 42 K HN 0.079 nan 8.250 nan 0.000 0.448 43 A N 2.921 125.762 122.820 0.034 0.000 1.917 43 A HA -0.238 4.082 4.320 0.000 0.000 0.219 43 A C 2.077 179.689 177.584 0.047 0.000 1.182 43 A CA 2.251 54.309 52.037 0.035 0.000 0.633 43 A CB -0.638 18.375 19.000 0.021 0.000 0.819 43 A HN 0.659 nan 8.150 nan 0.000 0.448 44 K N -1.193 119.242 120.400 0.058 0.000 2.525 44 K HA 0.091 4.411 4.320 0.000 0.000 0.192 44 K C -0.253 176.380 176.600 0.055 0.000 1.029 44 K CA 0.511 56.829 56.287 0.052 0.000 1.029 44 K CB -0.587 31.945 32.500 0.054 0.000 0.814 44 K HN 0.367 nan 8.250 nan 0.000 0.503 45 c N 2.630 121.277 118.600 0.078 0.000 2.285 45 c HA 0.236 4.806 4.570 0.000 0.000 0.335 45 c C 1.680 175.797 174.090 0.045 0.000 1.267 45 c CA -0.770 55.599 56.329 0.066 0.000 1.762 45 c CB 0.679 43.263 42.510 0.123 0.000 2.365 45 c HN 0.558 nan 8.230 nan 0.000 0.527 46 S N 1.391 117.104 115.700 0.023 0.000 2.470 46 S HA 0.021 4.491 4.470 0.000 0.000 0.225 46 S C 0.506 175.114 174.600 0.014 0.000 1.006 46 S CA 0.378 58.589 58.200 0.019 0.000 0.934 46 S CB -0.121 63.085 63.200 0.010 0.000 0.778 46 S HN 0.758 nan 8.310 nan 0.000 0.517 47 T N 2.012 116.568 114.554 0.003 0.000 2.928 47 T HA 0.582 4.932 4.350 0.000 0.000 0.296 47 T C -1.034 173.655 174.700 -0.019 0.000 1.000 47 T CA -0.432 61.663 62.100 -0.009 0.000 0.989 47 T CB 1.458 70.312 68.868 -0.024 0.000 1.005 47 T HN 0.188 nan 8.240 nan 0.000 0.442 48 I N 2.945 123.514 120.570 -0.002 0.000 2.382 48 I HA 0.326 4.496 4.170 0.000 0.000 0.286 48 I C 0.012 176.106 176.117 -0.038 0.000 1.002 48 I CA -0.573 60.739 61.300 0.020 0.000 1.135 48 I CB 1.747 39.816 38.000 0.116 0.000 1.288 48 I HN 0.480 nan 8.210 nan 0.000 0.448 49 T N 7.530 122.034 114.554 -0.084 0.000 2.756 49 T HA 0.481 4.832 4.350 0.000 0.000 0.290 49 T C -0.023 174.644 174.700 -0.055 0.000 0.985 49 T CA -0.382 61.668 62.100 -0.083 0.000 0.955 49 T CB 0.661 69.478 68.868 -0.086 0.000 0.930 49 T HN 0.293 nan 8.240 nan 0.000 0.451 50 L N 4.654 125.822 121.223 -0.092 0.000 2.288 50 L HA 0.392 4.732 4.340 0.000 0.000 0.283 50 L C 0.733 177.608 176.870 0.008 0.000 1.072 50 L CA -0.618 54.187 54.840 -0.060 0.000 0.862 50 L CB 0.193 42.082 42.059 -0.283 0.000 1.245 50 L HN 0.530 nan 8.230 nan 0.000 0.432 51 N N 4.958 123.678 118.700 0.034 0.000 2.439 51 N HA 0.067 4.807 4.740 0.000 0.000 0.249 51 N C -0.119 175.424 175.510 0.054 0.000 1.003 51 N CA -0.137 52.940 53.050 0.045 0.000 0.942 51 N CB 0.619 39.118 38.487 0.022 0.000 1.115 51 N HN 0.570 nan 8.380 nan 0.000 0.505 52 N N 2.525 121.269 118.700 0.073 0.000 2.699 52 N HA -0.218 4.522 4.740 0.000 0.000 0.256 52 N C -0.391 175.136 175.510 0.029 0.000 0.993 52 N CA 0.690 53.774 53.050 0.056 0.000 0.759 52 N CB -0.803 37.708 38.487 0.040 0.000 0.906 52 N HN 0.632 nan 8.380 nan 0.000 0.541 53 I N 0.697 121.284 120.570 0.029 0.000 2.496 53 I HA 0.036 4.207 4.170 0.000 0.000 0.285 53 I C 1.039 177.105 176.117 -0.085 0.000 1.080 53 I CA 0.107 61.400 61.300 -0.011 0.000 1.404 53 I CB 0.840 38.840 38.000 -0.000 0.000 1.403 53 I HN 0.085 nan 8.210 nan 0.000 0.539 54 E N 6.813 126.965 120.200 -0.080 0.000 2.092 54 E HA 0.310 4.660 4.350 0.000 0.000 0.271 54 E C -1.256 175.283 176.600 -0.102 0.000 0.919 54 E CA -0.690 55.641 56.400 -0.115 0.000 0.760 54 E CB 1.289 30.959 29.700 -0.050 0.000 1.106 54 E HN 0.369 nan 8.360 nan 0.000 0.408 55 V N 6.426 126.236 119.914 -0.174 0.000 2.508 55 V HA 0.160 4.280 4.120 0.000 0.000 0.281 55 V C -2.025 174.101 176.094 0.053 0.000 1.041 55 V CA -1.499 60.783 62.300 -0.030 0.000 1.016 55 V CB 0.586 32.456 31.823 0.078 0.000 0.984 55 V HN 0.745 nan 8.190 nan 0.000 0.478 56 P HA 0.069 nan 4.420 nan 0.000 0.266 56 P C -0.065 177.233 177.300 -0.003 0.000 1.193 56 P CA 0.162 63.262 63.100 -0.001 0.000 0.770 56 P CB 0.400 32.076 31.700 -0.040 0.000 0.836 57 A N 3.427 126.236 122.820 -0.018 0.000 2.584 57 A HA 0.347 4.667 4.320 0.000 0.000 0.239 57 A C 1.612 179.014 177.584 -0.303 0.000 1.043 57 A CA 0.779 52.779 52.037 -0.061 0.000 0.756 57 A CB -1.448 17.518 19.000 -0.056 0.000 0.963 57 A HN 0.914 nan 8.150 nan 0.000 0.511 58 G N 1.813 110.256 108.800 -0.594 0.000 2.166 58 G HA2 -0.148 3.812 3.960 0.000 0.000 0.260 58 G HA3 -0.148 3.812 3.960 0.000 0.000 0.260 58 G C 0.496 174.380 174.900 -1.693 0.000 0.986 58 G CA 1.488 45.609 45.100 -1.632 0.000 0.683 58 G HN 2.392 nan 8.290 nan 0.000 0.527 59 T N -2.668 111.419 114.554 -0.778 0.000 2.924 59 T HA 0.710 5.060 4.350 0.000 0.000 0.291 59 T C -0.139 174.623 174.700 0.103 0.000 1.045 59 T CA 0.146 62.026 62.100 -0.366 0.000 1.015 59 T CB 2.432 71.199 68.868 -0.169 0.000 1.103 59 T HN 0.281 nan 8.240 nan 0.000 0.496 60 T N 3.013 117.671 114.554 0.174 0.000 2.837 60 T HA 0.409 4.759 4.350 0.000 0.000 0.285 60 T C -0.116 174.636 174.700 0.088 0.000 0.984 60 T CA -0.616 61.606 62.100 0.203 0.000 1.049 60 T CB 0.809 69.744 68.868 0.111 0.000 0.947 60 T HN 0.655 nan 8.240 nan 0.000 0.472 61 L N 4.190 125.475 121.223 0.104 0.000 2.454 61 L HA 0.251 4.591 4.340 0.000 0.000 0.284 61 L C 0.014 176.863 176.870 -0.036 0.000 1.139 61 L CA -0.272 54.599 54.840 0.052 0.000 0.911 61 L CB -0.499 41.641 42.059 0.135 0.000 1.262 61 L HN 0.467 nan 8.230 nan 0.000 0.453 62 D N 5.231 125.598 120.400 -0.056 0.000 2.402 62 D HA 0.115 4.755 4.640 0.000 0.000 0.235 62 D C 0.231 176.476 176.300 -0.092 0.000 1.226 62 D CA 0.114 54.068 54.000 -0.076 0.000 0.918 62 D CB 0.368 41.132 40.800 -0.059 0.000 1.043 62 D HN 0.638 nan 8.370 nan 0.000 0.506 63 L N 3.336 124.502 121.223 -0.095 0.000 3.062 63 L HA 0.135 4.475 4.340 0.000 0.000 0.255 63 L C 1.045 177.889 176.870 -0.043 0.000 1.274 63 L CA -0.373 54.424 54.840 -0.072 0.000 1.047 63 L CB 0.172 42.196 42.059 -0.057 0.000 1.402 63 L HN 0.277 nan 8.230 nan 0.000 0.550 64 T N -2.972 111.557 114.554 -0.041 0.000 2.828 64 T HA 0.436 4.786 4.350 0.000 0.000 0.290 64 T C 1.228 175.927 174.700 -0.001 0.000 1.019 64 T CA 0.270 62.363 62.100 -0.010 0.000 1.031 64 T CB 1.550 70.418 68.868 -0.001 0.000 1.001 64 T HN 0.384 nan 8.240 nan 0.000 0.531 65 G N 1.073 109.882 108.800 0.015 0.000 2.273 65 G HA2 -0.193 3.768 3.960 0.000 0.000 0.280 65 G HA3 -0.193 3.768 3.960 0.000 0.000 0.280 65 G C -0.029 174.880 174.900 0.016 0.000 1.047 65 G CA 0.144 45.254 45.100 0.015 0.000 0.869 65 G HN 0.888 nan 8.290 nan 0.000 0.502 66 L N 0.246 121.483 121.223 0.023 0.000 2.439 66 L HA 0.293 4.634 4.340 0.000 0.000 0.269 66 L C 1.332 178.224 176.870 0.037 0.000 1.179 66 L CA -0.289 54.569 54.840 0.030 0.000 0.828 66 L CB 0.522 42.605 42.059 0.039 0.000 1.106 66 L HN 0.168 nan 8.230 nan 0.000 0.467 67 T N 1.400 115.978 114.554 0.040 0.000 2.930 67 T HA -0.007 4.344 4.350 0.000 0.000 0.306 67 T C 0.431 175.167 174.700 0.060 0.000 1.045 67 T CA -0.219 61.908 62.100 0.045 0.000 1.134 67 T CB 0.951 69.844 68.868 0.042 0.000 0.961 67 T HN 0.657 nan 8.240 nan 0.000 0.545 68 S N 1.844 117.590 115.700 0.076 0.000 2.558 68 S HA 0.324 4.794 4.470 0.000 0.000 0.293 68 S C 1.598 176.264 174.600 0.111 0.000 1.292 68 S CA 0.753 59.028 58.200 0.126 0.000 1.063 68 S CB -0.508 62.804 63.200 0.187 0.000 0.831 68 S HN 1.267 nan 8.310 nan 0.000 0.499 69 G N 3.162 112.044 108.800 0.138 0.000 2.176 69 G HA2 -0.235 3.726 3.960 0.000 0.000 0.253 69 G HA3 -0.235 3.726 3.960 0.000 0.000 0.253 69 G C 0.248 175.184 174.900 0.060 0.000 0.979 69 G CA 0.285 45.436 45.100 0.086 0.000 0.641 69 G HN 0.972 nan 8.290 nan 0.000 0.530 70 T N 1.666 116.258 114.554 0.062 0.000 2.916 70 T HA 0.421 4.771 4.350 0.000 0.000 0.303 70 T C 0.471 175.199 174.700 0.046 0.000 1.025 70 T CA 0.447 62.576 62.100 0.049 0.000 1.142 70 T CB 0.983 69.882 68.868 0.051 0.000 0.947 70 T HN 0.367 nan 8.240 nan 0.000 0.544 71 K N 2.256 122.675 120.400 0.033 0.000 2.213 71 K HA 0.561 4.881 4.320 0.000 0.000 0.270 71 K C -0.954 175.659 176.600 0.021 0.000 1.002 71 K CA -0.683 55.621 56.287 0.028 0.000 0.868 71 K CB 1.576 34.086 32.500 0.017 0.000 1.093 71 K HN 0.273 nan 8.250 nan 0.000 0.454 72 V N 5.260 125.191 119.914 0.027 0.000 2.448 72 V HA 0.444 4.564 4.120 0.000 0.000 0.295 72 V C -0.340 175.748 176.094 -0.011 0.000 1.025 72 V CA -0.773 61.522 62.300 -0.009 0.000 0.859 72 V CB 1.293 33.121 31.823 0.008 0.000 0.988 72 V HN 0.648 nan 8.190 nan 0.000 0.431 73 I N 4.785 125.311 120.570 -0.072 0.000 2.418 73 I HA 0.439 4.610 4.170 0.000 0.000 0.287 73 I C -0.920 175.140 176.117 -0.095 0.000 1.008 73 I CA -0.318 60.962 61.300 -0.033 0.000 1.104 73 I CB 1.743 39.731 38.000 -0.019 0.000 1.264 73 I HN 0.400 nan 8.210 nan 0.000 0.438 74 F N 4.853 124.774 119.950 -0.048 0.000 2.420 74 F HA 0.343 4.870 4.527 0.000 0.000 0.352 74 F C 0.748 176.536 175.800 -0.019 0.000 1.108 74 F CA -0.014 57.979 58.000 -0.011 0.000 1.162 74 F CB 0.754 39.754 39.000 -0.000 0.000 1.118 74 F HN 0.408 nan 8.300 nan 0.000 0.510 75 E N 1.411 121.727 120.200 0.193 0.000 2.244 75 E HA 0.559 4.910 4.350 0.000 0.000 0.266 75 E C 0.434 177.148 176.600 0.190 0.000 0.914 75 E CA -0.366 56.132 56.400 0.164 0.000 0.794 75 E CB 1.999 31.748 29.700 0.082 0.000 1.210 75 E HN 0.772 nan 8.360 nan 0.000 0.414 76 G N 1.646 110.550 108.800 0.173 0.000 2.566 76 G HA2 -0.273 3.687 3.960 0.000 0.000 0.280 76 G HA3 -0.273 3.687 3.960 0.000 0.000 0.280 76 G C -0.345 174.651 174.900 0.159 0.000 1.225 76 G CA 0.048 45.229 45.100 0.134 0.000 0.966 76 G HN 0.496 nan 8.290 nan 0.000 0.560 77 T N 1.217 115.837 114.554 0.111 0.000 2.770 77 T HA 0.618 4.968 4.350 0.000 0.000 0.283 77 T C 0.038 174.791 174.700 0.088 0.000 0.988 77 T CA 0.224 62.383 62.100 0.098 0.000 0.957 77 T CB 1.517 70.416 68.868 0.053 0.000 0.930 77 T HN 0.714 nan 8.240 nan 0.000 0.443 78 T N 3.953 118.578 114.554 0.118 0.000 2.767 78 T HA 0.612 4.962 4.350 0.000 0.000 0.288 78 T C 0.586 175.213 174.700 -0.122 0.000 0.963 78 T CA -0.680 61.438 62.100 0.029 0.000 1.019 78 T CB 0.820 69.804 68.868 0.194 0.000 0.923 78 T HN 0.781 nan 8.240 nan 0.000 0.468 79 T N 0.067 114.427 114.554 -0.323 0.000 2.888 79 T HA 0.839 5.189 4.350 0.000 0.000 0.288 79 T C -1.170 173.106 174.700 -0.706 0.000 1.063 79 T CA -0.876 61.052 62.100 -0.288 0.000 1.010 79 T CB 1.181 70.019 68.868 -0.049 0.000 1.214 79 T HN 0.316 nan 8.240 nan 0.000 0.533 80 F N 0.102 120.156 119.950 0.174 0.000 2.574 80 F HA 0.464 4.991 4.527 0.000 0.000 0.313 80 F C 0.328 176.267 175.800 0.232 0.000 1.130 80 F CA -1.036 57.095 58.000 0.218 0.000 0.936 80 F CB 2.267 41.438 39.000 0.286 0.000 1.219 80 F HN 0.552 nan 8.300 nan 0.000 0.445 81 Q N 1.158 121.146 119.800 0.313 0.000 2.394 81 Q HA 0.136 4.476 4.340 0.000 0.000 0.248 81 Q C -1.069 175.122 176.000 0.318 0.000 0.992 81 Q CA -0.528 55.413 55.803 0.230 0.000 0.888 81 Q CB 1.152 29.961 28.738 0.119 0.000 1.257 81 Q HN 0.646 nan 8.270 nan 0.000 0.462 82 Y N 1.377 121.701 120.300 0.040 0.000 2.359 82 Y HA 0.158 4.708 4.550 0.000 0.000 0.330 82 Y C -0.336 175.563 175.900 -0.002 0.000 1.143 82 Y CA 0.421 58.451 58.100 -0.117 0.000 1.318 82 Y CB 0.646 38.872 38.460 -0.390 0.000 1.234 82 Y HN 0.636 nan 8.280 nan 0.000 0.522 83 E N 3.963 123.803 120.200 -0.601 0.000 2.422 83 E HA 0.162 4.512 4.350 0.000 0.000 0.289 83 E C -1.845 174.731 176.600 -0.040 0.000 0.985 83 E CA -0.700 55.477 56.400 -0.373 0.000 0.812 83 E CB 1.007 30.609 29.700 -0.163 0.000 1.226 83 E HN 0.739 nan 8.360 nan 0.000 0.419 84 E N 4.825 124.981 120.200 -0.074 0.000 1.996 84 E HA 0.230 4.581 4.350 0.000 0.000 0.280 84 E C -0.729 176.084 176.600 0.356 0.000 1.092 84 E CA -0.198 56.337 56.400 0.225 0.000 0.862 84 E CB 0.484 30.255 29.700 0.118 0.000 1.066 84 E HN 0.322 nan 8.360 nan 0.000 0.396 85 W N 0.877 122.211 121.300 0.057 0.000 2.961 85 W HA 0.569 5.229 4.660 0.000 0.000 0.368 85 W C -0.666 175.826 176.519 -0.045 0.000 1.213 85 W CA -0.930 56.414 57.345 -0.001 0.000 1.173 85 W CB 0.337 29.787 29.460 -0.016 0.000 1.487 85 W HN 0.247 nan 8.180 nan 0.000 0.585 86 A N 0.894 123.614 122.820 -0.167 0.000 2.169 86 A HA 0.475 4.795 4.320 0.000 0.000 0.212 86 A C 1.333 178.430 177.584 -0.812 0.000 1.153 86 A CA 1.790 53.599 52.037 -0.380 0.000 0.756 86 A CB -1.134 17.794 19.000 -0.120 0.000 0.813 86 A HN 2.127 nan 8.150 nan 0.000 0.471 87 G N -0.451 107.289 108.800 -1.768 0.000 2.681 87 G HA2 -0.130 3.830 3.960 0.000 0.000 0.220 87 G HA3 -0.130 3.830 3.960 0.000 0.000 0.220 87 G C -2.791 171.472 174.900 -1.062 0.000 1.353 87 G CA -0.320 43.635 45.100 -1.907 0.000 0.872 87 G HN 0.462 nan 8.290 nan 0.000 0.557 88 P HA 0.383 nan 4.420 nan 0.000 0.277 88 P C 1.230 178.139 177.300 -0.651 0.000 1.240 88 P CA -0.481 61.963 63.100 -1.094 0.000 0.798 88 P CB 0.835 31.587 31.700 -1.579 0.000 0.979 89 L N 1.135 122.005 121.223 -0.588 0.000 2.156 89 L HA 0.089 4.430 4.340 0.000 0.000 0.208 89 L C 1.101 177.901 176.870 -0.117 0.000 1.095 89 L CA 1.249 55.920 54.840 -0.282 0.000 0.770 89 L CB -0.256 41.380 42.059 -0.705 0.000 0.914 89 L HN 0.339 nan 8.230 nan 0.000 0.439 90 I N -1.515 118.795 120.570 -0.434 0.000 2.619 90 I HA 0.224 4.394 4.170 0.000 0.000 0.292 90 I C -0.623 175.054 176.117 -0.732 0.000 1.100 90 I CA -0.228 60.795 61.300 -0.462 0.000 1.043 90 I CB 2.348 40.022 38.000 -0.542 0.000 1.239 90 I HN -0.236 nan 8.210 nan 0.000 0.420 91 S N 7.057 122.441 115.700 -0.526 0.000 2.557 91 S HA 0.766 5.236 4.470 0.000 0.000 0.291 91 S C -1.053 173.345 174.600 -0.337 0.000 1.116 91 S CA -0.548 57.386 58.200 -0.444 0.000 0.992 91 S CB 1.442 64.503 63.200 -0.231 0.000 1.028 91 S HN 0.641 nan 8.310 nan 0.000 0.484 92 M N 4.040 123.482 119.600 -0.263 0.000 2.446 92 M HA 0.612 5.092 4.480 0.000 0.000 0.294 92 M C -1.390 174.946 176.300 0.060 0.000 1.158 92 M CA -0.210 55.053 55.300 -0.062 0.000 0.899 92 M CB 2.009 34.635 32.600 0.043 0.000 1.687 92 M HN 0.812 nan 8.290 nan 0.000 0.455 93 S N 2.466 118.202 115.700 0.059 0.000 2.570 93 S HA 1.048 5.518 4.470 0.000 0.000 0.270 93 S C -0.642 173.990 174.600 0.053 0.000 1.149 93 S CA -0.047 58.198 58.200 0.074 0.000 0.837 93 S CB 2.053 65.296 63.200 0.072 0.000 1.124 93 S HN 1.442 nan 8.310 nan 0.000 0.465 94 G N 0.190 109.015 108.800 0.041 0.000 2.359 94 G HA2 0.354 4.314 3.960 0.000 0.000 0.314 94 G HA3 0.354 4.314 3.960 0.000 0.000 0.314 94 G C -1.955 172.939 174.900 -0.011 0.000 1.364 94 G CA -0.719 44.395 45.100 0.023 0.000 0.978 94 G HN 0.924 nan 8.290 nan 0.000 0.615 95 E N -0.787 119.387 120.200 -0.043 0.000 2.207 95 E HA 0.618 4.969 4.350 0.000 0.000 0.270 95 E C 0.049 176.570 176.600 -0.133 0.000 0.927 95 E CA -0.765 55.520 56.400 -0.191 0.000 0.799 95 E CB 0.738 30.271 29.700 -0.279 0.000 1.172 95 E HN 0.812 nan 8.360 nan 0.000 0.404 96 H N 1.425 120.506 119.070 0.018 0.000 2.770 96 H HA -0.167 4.389 4.556 0.000 0.000 0.309 96 H C -0.558 174.779 175.328 0.014 0.000 1.206 96 H CA 0.301 56.356 56.048 0.012 0.000 1.147 96 H CB -1.198 28.571 29.762 0.012 0.000 1.422 96 H HN 0.271 nan 8.280 nan 0.000 0.420 97 I N 1.042 121.658 120.570 0.076 0.000 2.385 97 I HA 0.202 4.372 4.170 0.000 0.000 0.294 97 I C 0.917 177.062 176.117 0.048 0.000 0.988 97 I CA 0.075 61.414 61.300 0.065 0.000 1.265 97 I CB 1.627 39.664 38.000 0.060 0.000 1.388 97 I HN 0.120 nan 8.210 nan 0.000 0.480 98 T N 5.709 120.292 114.554 0.049 0.000 2.842 98 T HA 0.450 4.800 4.350 0.000 0.000 0.308 98 T C -0.076 174.653 174.700 0.048 0.000 1.041 98 T CA -0.382 61.738 62.100 0.034 0.000 0.964 98 T CB 1.108 69.994 68.868 0.030 0.000 0.972 98 T HN 0.237 nan 8.240 nan 0.000 0.460 99 V N 4.671 124.619 119.914 0.056 0.000 2.427 99 V HA 0.763 4.883 4.120 0.000 0.000 0.286 99 V C 0.618 176.772 176.094 0.100 0.000 1.034 99 V CA -0.644 61.728 62.300 0.120 0.000 0.893 99 V CB 1.300 33.243 31.823 0.200 0.000 0.982 99 V HN 1.058 nan 8.190 nan 0.000 0.452 100 T N 1.175 115.800 114.554 0.119 0.000 2.778 100 T HA 0.852 5.202 4.350 0.000 0.000 0.293 100 T C -0.234 174.485 174.700 0.031 0.000 1.144 100 T CA -0.459 61.681 62.100 0.066 0.000 1.010 100 T CB 2.042 70.930 68.868 0.034 0.000 1.325 100 T HN 0.979 nan 8.240 nan 0.000 0.515 101 G N -0.460 108.259 108.800 -0.134 0.000 2.617 101 G HA2 0.706 4.667 3.960 0.000 0.000 0.306 101 G HA3 0.706 4.667 3.960 0.000 0.000 0.306 101 G C -0.247 174.564 174.900 -0.149 0.000 1.360 101 G CA -0.485 44.277 45.100 -0.564 0.000 0.983 101 G HN 1.042 nan 8.290 nan 0.000 0.496 102 A N 1.319 124.128 122.820 -0.019 0.000 2.386 102 A HA 0.631 4.951 4.320 0.000 0.000 0.246 102 A C 1.146 178.863 177.584 0.221 0.000 1.089 102 A CA 0.210 52.311 52.037 0.106 0.000 0.790 102 A CB 0.395 19.454 19.000 0.099 0.000 1.042 102 A HN 1.394 nan 8.150 nan 0.000 0.497 103 S N -0.466 115.319 115.700 0.142 0.000 2.537 103 S HA 0.407 4.877 4.470 0.000 0.000 0.286 103 S C 1.415 176.086 174.600 0.118 0.000 1.299 103 S CA 1.001 59.276 58.200 0.124 0.000 1.067 103 S CB -0.272 62.969 63.200 0.068 0.000 0.864 103 S HN 2.453 nan 8.310 nan 0.000 0.494 104 G N 3.212 112.060 108.800 0.079 0.000 2.184 104 G HA2 -0.249 3.711 3.960 0.000 0.000 0.264 104 G HA3 -0.249 3.711 3.960 0.000 0.000 0.264 104 G C 0.217 175.131 174.900 0.023 0.000 0.975 104 G CA 0.602 45.717 45.100 0.026 0.000 0.642 104 G HN 1.282 nan 8.290 nan 0.000 0.536 105 H N -0.498 118.606 119.070 0.057 0.000 2.757 105 H HA 0.635 5.191 4.556 0.000 0.000 0.370 105 H C -0.503 174.864 175.328 0.064 0.000 1.172 105 H CA 0.410 56.508 56.048 0.083 0.000 1.426 105 H CB 1.587 31.430 29.762 0.135 0.000 1.438 105 H HN 0.690 nan 8.280 nan 0.000 0.612 106 L N 2.515 123.715 121.223 -0.038 0.000 2.549 106 L HA 0.380 4.720 4.340 0.000 0.000 0.259 106 L C -1.535 175.391 176.870 0.094 0.000 0.934 106 L CA -0.455 54.331 54.840 -0.091 0.000 0.865 106 L CB 1.665 43.683 42.059 -0.069 0.000 1.352 106 L HN 0.710 nan 8.230 nan 0.000 0.410 107 I N 4.606 125.229 120.570 0.088 0.000 2.347 107 I HA 0.353 4.524 4.170 0.000 0.000 0.283 107 I C -0.331 175.846 176.117 0.101 0.000 1.058 107 I CA -0.365 61.033 61.300 0.163 0.000 1.202 107 I CB 0.914 39.029 38.000 0.192 0.000 1.386 107 I HN 0.530 nan 8.210 nan 0.000 0.475 108 N N 5.284 124.065 118.700 0.134 0.000 2.462 108 N HA 0.183 4.923 4.740 0.000 0.000 0.242 108 N C 0.369 176.010 175.510 0.218 0.000 1.010 108 N CA -0.367 52.741 53.050 0.097 0.000 0.939 108 N CB 1.328 39.852 38.487 0.062 0.000 1.127 108 N HN 0.566 nan 8.380 nan 0.000 0.509 109 C N 1.138 120.504 119.300 0.111 0.000 2.594 109 C HA 0.092 4.552 4.460 0.000 0.000 0.265 109 C C 0.724 175.814 174.990 0.166 0.000 1.351 109 C CA -0.345 58.757 59.018 0.141 0.000 1.744 109 C CB -1.265 26.325 27.740 -0.251 0.000 1.890 109 C HN 0.791 nan 8.230 nan 0.000 0.551 110 D N 0.573 121.001 120.400 0.047 0.000 2.740 110 D HA -0.133 4.508 4.640 0.000 0.000 0.231 110 D C 1.181 177.427 176.300 -0.090 0.000 1.194 110 D CA 0.772 54.754 54.000 -0.029 0.000 0.673 110 D CB -1.070 39.750 40.800 0.033 0.000 0.995 110 D HN 0.543 nan 8.370 nan 0.000 0.411 111 G N 0.391 108.952 108.800 -0.398 0.000 2.498 111 G HA2 -0.036 3.924 3.960 0.000 0.000 0.219 111 G HA3 -0.036 3.924 3.960 0.000 0.000 0.219 111 G C 1.650 175.705 174.900 -1.408 0.000 1.119 111 G CA 0.998 45.656 45.100 -0.738 0.000 0.766 111 G HN 0.680 nan 8.290 nan 0.000 0.552 112 A N 0.851 122.822 122.820 -1.415 0.000 2.076 112 A HA -0.044 4.276 4.320 0.000 0.000 0.220 112 A C 2.382 179.786 177.584 -0.300 0.000 1.160 112 A CA 1.386 52.988 52.037 -0.725 0.000 0.653 112 A CB -0.342 18.494 19.000 -0.274 0.000 0.801 112 A HN 0.409 nan 8.150 nan 0.000 0.455 113 R N -1.497 118.818 120.500 -0.309 0.000 2.152 113 R HA -0.121 4.219 4.340 0.000 0.000 0.232 113 R C 1.785 177.909 176.300 -0.292 0.000 1.117 113 R CA 1.418 57.243 56.100 -0.459 0.000 0.981 113 R CB -0.141 29.698 30.300 -0.768 0.000 0.870 113 R HN 0.798 nan 8.270 nan 0.000 0.451 114 W N -0.613 120.668 121.300 -0.033 0.000 2.699 114 W HA 0.074 4.734 4.660 0.000 0.000 0.267 114 W C 0.092 176.707 176.519 0.160 0.000 1.182 114 W CA -0.727 56.696 57.345 0.131 0.000 1.453 114 W CB -0.273 29.236 29.460 0.082 0.000 1.054 114 W HN -0.021 nan 8.180 nan 0.000 0.595 115 W N 3.866 125.354 121.300 0.313 0.000 2.435 115 W HA -0.024 4.636 4.660 0.000 0.000 0.337 115 W C 0.709 177.311 176.519 0.139 0.000 1.300 115 W CA 0.333 57.782 57.345 0.172 0.000 1.298 115 W CB -0.482 29.035 29.460 0.095 0.000 1.217 115 W HN 0.159 nan 8.180 nan 0.000 0.565 116 D N -0.236 120.382 120.400 0.364 0.000 2.602 116 D HA 0.173 4.813 4.640 0.000 0.000 0.265 116 D C 1.358 177.783 176.300 0.208 0.000 1.454 116 D CA 0.016 54.159 54.000 0.240 0.000 0.795 116 D CB -0.149 40.772 40.800 0.202 0.000 1.140 116 D HN 0.566 nan 8.370 nan 0.000 0.486 117 G N 1.123 110.079 108.800 0.260 0.000 2.162 117 G HA2 -0.381 3.579 3.960 0.000 0.000 0.260 117 G HA3 -0.381 3.579 3.960 0.000 0.000 0.260 117 G C 0.893 175.916 174.900 0.204 0.000 0.976 117 G CA 0.731 46.029 45.100 0.330 0.000 0.655 117 G HN 0.466 nan 8.290 nan 0.000 0.533 118 K N -0.262 120.242 120.400 0.174 0.000 2.373 118 K HA 0.412 4.732 4.320 0.000 0.000 0.200 118 K C 2.118 178.780 176.600 0.104 0.000 1.054 118 K CA 0.479 56.820 56.287 0.089 0.000 1.065 118 K CB 0.751 33.303 32.500 0.087 0.000 0.886 118 K HN 1.012 nan 8.250 nan 0.000 0.546 119 G N 2.159 111.062 108.800 0.172 0.000 2.698 119 G HA2 -0.483 3.477 3.960 0.000 0.000 0.337 119 G HA3 -0.483 3.477 3.960 0.000 0.000 0.337 119 G C 1.205 176.163 174.900 0.096 0.000 1.196 119 G CA 1.779 46.965 45.100 0.144 0.000 0.965 119 G HN 0.337 nan 8.290 nan 0.000 0.550 120 T N -1.182 113.409 114.554 0.062 0.000 3.072 120 T HA 0.453 4.803 4.350 0.000 0.000 0.266 120 T C 1.258 175.987 174.700 0.050 0.000 1.127 120 T CA 1.700 63.825 62.100 0.043 0.000 1.107 120 T CB -0.005 68.882 68.868 0.030 0.000 0.910 120 T HN 0.672 nan 8.240 nan 0.000 0.513 121 S N -0.496 115.240 115.700 0.060 0.000 2.766 121 S HA 0.735 5.205 4.470 0.000 0.000 0.307 121 S C 0.987 175.637 174.600 0.084 0.000 1.121 121 S CA -0.201 58.035 58.200 0.061 0.000 0.980 121 S CB 1.189 64.417 63.200 0.046 0.000 1.159 121 S HN 0.833 nan 8.310 nan 0.000 0.546 122 G N 1.406 110.255 108.800 0.081 0.000 2.527 122 G HA2 -0.223 3.737 3.960 0.000 0.000 0.268 122 G HA3 -0.223 3.737 3.960 0.000 0.000 0.268 122 G C -0.674 174.297 174.900 0.119 0.000 1.175 122 G CA -0.213 44.946 45.100 0.099 0.000 0.962 122 G HN 0.709 nan 8.290 nan 0.000 0.560 123 K N 1.234 121.729 120.400 0.157 0.000 2.469 123 K HA 0.203 4.524 4.320 0.000 0.000 0.274 123 K C 0.488 177.202 176.600 0.191 0.000 0.983 123 K CA 0.324 56.727 56.287 0.192 0.000 0.974 123 K CB 0.333 32.996 32.500 0.272 0.000 0.913 123 K HN 0.413 nan 8.250 nan 0.000 0.493 124 K N 3.365 123.872 120.400 0.179 0.000 2.383 124 K HA 0.063 4.383 4.320 0.000 0.000 0.286 124 K C -0.438 176.255 176.600 0.155 0.000 1.051 124 K CA 0.291 56.657 56.287 0.132 0.000 0.974 124 K CB 0.574 33.149 32.500 0.126 0.000 0.968 124 K HN 0.321 nan 8.250 nan 0.000 0.475 125 K N 4.359 124.754 120.400 -0.007 0.000 2.292 125 K HA 0.320 4.640 4.320 0.000 0.000 0.257 125 K C -2.544 173.767 176.600 -0.481 0.000 0.940 125 K CA -2.087 54.040 56.287 -0.266 0.000 0.811 125 K CB 1.829 34.242 32.500 -0.145 0.000 1.120 125 K HN 0.346 nan 8.250 nan 0.000 0.428 126 P HA 0.093 nan 4.420 nan 0.000 0.281 126 P C -0.918 175.966 177.300 -0.693 0.000 1.252 126 P CA -0.316 62.222 63.100 -0.937 0.000 0.778 126 P CB 0.824 31.724 31.700 -1.334 0.000 0.895 127 K N 2.244 122.314 120.400 -0.549 0.000 2.319 127 K HA 0.050 4.371 4.320 0.000 0.000 0.265 127 K C 0.878 177.225 176.600 -0.421 0.000 1.000 127 K CA -0.183 55.902 56.287 -0.337 0.000 0.943 127 K CB 0.200 32.636 32.500 -0.106 0.000 0.950 127 K HN 0.368 nan 8.250 nan 0.000 0.485 128 F N 2.357 122.046 119.950 -0.434 0.000 2.059 128 F HA 0.083 4.610 4.527 0.000 0.000 0.289 128 F C 0.276 175.858 175.800 -0.364 0.000 1.128 128 F CA 0.821 58.536 58.000 -0.475 0.000 1.181 128 F CB 0.106 38.836 39.000 -0.450 0.000 1.012 128 F HN 0.376 nan 8.300 nan 0.000 0.473 129 F N 0.975 120.358 119.950 -0.945 0.000 2.499 129 F HA 0.364 4.891 4.527 0.001 0.000 0.333 129 F C -1.644 174.042 175.800 -0.191 0.000 1.138 129 F CA -1.355 56.120 58.000 -0.875 0.000 0.945 129 F CB 0.536 38.766 39.000 -1.283 0.000 1.181 129 F HN -0.166 nan 8.300 nan 0.000 0.435 130 Y N 4.757 124.841 120.300 -0.361 0.000 2.425 130 Y HA 0.520 5.070 4.550 0.000 0.000 0.347 130 Y C 0.381 176.199 175.900 -0.137 0.000 0.976 130 Y CA -1.572 56.258 58.100 -0.451 0.000 1.190 130 Y CB 1.076 39.044 38.460 -0.821 0.000 1.136 130 Y HN 0.665 nan 8.280 nan 0.000 0.517 131 A N 5.226 128.303 122.820 0.428 0.000 3.175 131 A HA 0.323 4.643 4.320 0.000 0.000 0.289 131 A C -0.582 177.279 177.584 0.462 0.000 1.429 131 A CA -0.502 51.868 52.037 0.556 0.000 1.155 131 A CB -0.962 18.476 19.000 0.731 0.000 1.169 131 A HN 0.862 nan 8.150 nan 0.000 0.574 132 H N -0.058 119.127 119.070 0.192 0.000 2.581 132 H HA 0.441 4.997 4.556 0.000 0.000 0.308 132 H C 1.147 176.522 175.328 0.079 0.000 1.040 132 H CA -0.036 56.066 56.048 0.091 0.000 1.231 132 H CB 1.269 31.043 29.762 0.020 0.000 1.396 132 H HN 0.839 nan 8.280 nan 0.000 0.467 133 G N 3.258 112.164 108.800 0.178 0.000 2.147 133 G HA2 -0.275 3.686 3.960 0.000 0.000 0.244 133 G HA3 -0.275 3.686 3.960 0.000 0.000 0.244 133 G C -0.076 174.878 174.900 0.090 0.000 1.005 133 G CA -0.236 44.925 45.100 0.103 0.000 0.713 133 G HN 0.498 nan 8.290 nan 0.000 0.515 134 L N 2.048 123.344 121.223 0.121 0.000 2.449 134 L HA 0.490 4.831 4.340 0.000 0.000 0.255 134 L C -0.278 176.616 176.870 0.040 0.000 1.167 134 L CA -1.131 53.766 54.840 0.095 0.000 1.090 134 L CB 0.050 42.208 42.059 0.165 0.000 1.385 134 L HN 0.125 nan 8.230 nan 0.000 0.411 135 D N 1.533 121.929 120.400 -0.006 0.000 2.264 135 D HA 0.218 4.858 4.640 0.000 0.000 0.249 135 D C 0.648 176.879 176.300 -0.116 0.000 1.070 135 D CA -0.076 53.895 54.000 -0.048 0.000 0.912 135 D CB 1.392 42.155 40.800 -0.061 0.000 1.193 135 D HN 0.333 nan 8.370 nan 0.000 0.427 136 S N 0.077 115.723 115.700 -0.090 0.000 3.486 136 S HA -0.148 4.323 4.470 0.000 0.000 0.371 136 S C -0.082 174.490 174.600 -0.047 0.000 1.001 136 S CA 0.614 58.768 58.200 -0.077 0.000 1.164 136 S CB -0.922 62.176 63.200 -0.170 0.000 0.911 136 S HN 0.447 nan 8.310 nan 0.000 0.472 137 S N 0.484 116.155 115.700 -0.050 0.000 2.634 137 S HA 0.848 5.319 4.470 0.000 0.000 0.296 137 S C -0.126 174.411 174.600 -0.105 0.000 1.104 137 S CA -0.338 57.834 58.200 -0.047 0.000 0.920 137 S CB 2.224 65.399 63.200 -0.041 0.000 1.111 137 S HN 0.685 nan 8.310 nan 0.000 0.493 138 S N 0.406 116.041 115.700 -0.109 0.000 2.548 138 S HA 0.777 5.247 4.470 0.000 0.000 0.286 138 S C -1.166 173.317 174.600 -0.196 0.000 1.098 138 S CA -0.755 57.340 58.200 -0.175 0.000 0.930 138 S CB 0.745 63.892 63.200 -0.088 0.000 1.070 138 S HN 0.582 nan 8.310 nan 0.000 0.480 139 I N 2.219 122.596 120.570 -0.320 0.000 2.439 139 I HA 0.407 4.577 4.170 0.000 0.000 0.285 139 I C -0.779 175.260 176.117 -0.130 0.000 1.021 139 I CA -0.300 60.858 61.300 -0.236 0.000 1.091 139 I CB 2.194 39.919 38.000 -0.459 0.000 1.242 139 I HN 0.685 nan 8.210 nan 0.000 0.439 140 T N 3.517 118.054 114.554 -0.029 0.000 2.848 140 T HA 0.479 4.830 4.350 0.000 0.000 0.285 140 T C 0.751 175.486 174.700 0.058 0.000 0.995 140 T CA -0.025 62.079 62.100 0.006 0.000 0.970 140 T CB 1.801 70.669 68.868 0.000 0.000 0.976 140 T HN 0.971 nan 8.240 nan 0.000 0.441 141 G N 2.341 111.189 108.800 0.081 0.000 2.166 141 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 141 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 141 G C 0.201 175.248 174.900 0.245 0.000 0.986 141 G CA -0.097 45.083 45.100 0.134 0.000 0.683 141 G HN 0.695 nan 8.290 nan 0.000 0.527 142 L N 0.468 121.830 121.223 0.231 0.000 2.490 142 L HA 0.181 4.521 4.340 0.000 0.000 0.274 142 L C 0.024 177.078 176.870 0.307 0.000 1.201 142 L CA -0.111 54.945 54.840 0.360 0.000 0.869 142 L CB 0.322 42.536 42.059 0.259 0.000 1.123 142 L HN 0.100 nan 8.230 nan 0.000 0.484 143 N N 4.634 123.489 118.700 0.259 0.000 2.501 143 N HA 0.417 5.158 4.740 0.000 0.000 0.245 143 N C -0.663 174.844 175.510 -0.006 0.000 0.974 143 N CA -0.417 52.615 53.050 -0.030 0.000 0.941 143 N CB 1.760 40.046 38.487 -0.336 0.000 1.122 143 N HN 0.299 nan 8.380 nan 0.000 0.507 144 I N 1.009 121.589 120.570 0.015 0.000 2.493 144 I HA 0.404 4.574 4.170 0.000 0.000 0.298 144 I C 0.377 176.434 176.117 -0.100 0.000 0.998 144 I CA -0.648 60.595 61.300 -0.095 0.000 1.137 144 I CB 1.613 39.502 38.000 -0.184 0.000 1.310 144 I HN 0.264 nan 8.210 nan 0.000 0.445 145 K N 5.214 125.532 120.400 -0.136 0.000 2.507 145 K HA 0.356 4.676 4.320 0.000 0.000 0.251 145 K C -0.756 175.798 176.600 -0.076 0.000 0.943 145 K CA -0.423 55.824 56.287 -0.066 0.000 0.794 145 K CB 0.939 33.419 32.500 -0.033 0.000 1.188 145 K HN 0.555 nan 8.250 nan 0.000 0.428 146 N N 2.187 120.899 118.700 0.020 0.000 2.671 146 N HA -0.150 4.590 4.740 0.000 0.000 0.261 146 N C -0.961 174.543 175.510 -0.011 0.000 1.053 146 N CA 1.514 54.642 53.050 0.131 0.000 0.732 146 N CB -1.297 37.210 38.487 0.034 0.000 0.887 146 N HN 0.852 nan 8.380 nan 0.000 0.546 147 T N -1.982 112.541 114.554 -0.052 0.000 2.916 147 T HA 0.274 4.624 4.350 0.000 0.000 0.303 147 T C -0.832 173.878 174.700 0.017 0.000 1.025 147 T CA -1.261 60.711 62.100 -0.213 0.000 1.142 147 T CB 1.818 70.510 68.868 -0.293 0.000 0.947 147 T HN 0.013 nan 8.240 nan 0.000 0.544 148 P HA 0.039 nan 4.420 nan 0.000 0.220 148 P C 0.440 177.797 177.300 0.096 0.000 1.148 148 P CA 0.517 63.507 63.100 -0.183 0.000 0.803 148 P CB 0.184 31.325 31.700 -0.932 0.000 0.782 149 L N -3.161 118.018 121.223 -0.072 0.000 3.223 149 L HA 0.419 4.759 4.340 0.000 0.000 0.228 149 L C -0.300 176.530 176.870 -0.066 0.000 1.946 149 L CA -0.879 53.934 54.840 -0.046 0.000 1.946 149 L CB -0.398 41.587 42.059 -0.123 0.000 1.990 149 L HN -0.363 nan 8.230 nan 0.000 0.553 150 M N 0.593 120.151 119.600 -0.070 0.000 2.250 150 M HA 0.375 4.855 4.480 0.000 0.000 0.325 150 M C 0.815 177.079 176.300 -0.061 0.000 1.084 150 M CA 1.055 56.321 55.300 -0.056 0.000 1.161 150 M CB 0.481 33.071 32.600 -0.017 0.000 1.481 150 M HN 0.570 nan 8.290 nan 0.000 0.449 151 A N 1.877 124.644 122.820 -0.088 0.000 1.974 151 A HA 0.362 4.682 4.320 0.000 0.000 0.219 151 A C 0.057 177.537 177.584 -0.172 0.000 1.479 151 A CA 0.460 52.423 52.037 -0.124 0.000 0.615 151 A CB -0.212 18.645 19.000 -0.239 0.000 1.130 151 A HN 0.615 nan 8.150 nan 0.000 0.497 152 F N 0.633 120.536 119.950 -0.078 0.000 2.405 152 F HA 0.506 5.033 4.527 0.001 0.000 0.355 152 F C 0.674 176.510 175.800 0.060 0.000 1.121 152 F CA -0.219 57.766 58.000 -0.024 0.000 1.112 152 F CB 1.700 40.536 39.000 -0.273 0.000 1.126 152 F HN 0.102 nan 8.300 nan 0.000 0.481 153 S N 3.766 119.676 115.700 0.349 0.000 2.420 153 S HA 0.601 5.071 4.470 0.000 0.000 0.313 153 S C -0.850 173.997 174.600 0.411 0.000 1.079 153 S CA -0.581 57.803 58.200 0.306 0.000 1.104 153 S CB 0.266 63.627 63.200 0.268 0.000 0.969 153 S HN 0.359 nan 8.310 nan 0.000 0.471 154 V N 6.648 126.754 119.914 0.320 0.000 2.347 154 V HA 0.492 4.612 4.120 0.000 0.000 0.280 154 V C -0.086 176.131 176.094 0.205 0.000 1.021 154 V CA -0.403 62.102 62.300 0.342 0.000 0.847 154 V CB 1.306 33.305 31.823 0.292 0.000 0.990 154 V HN 0.857 nan 8.190 nan 0.000 0.444 155 Q N 3.847 123.773 119.800 0.210 0.000 3.484 155 Q HA 0.657 4.997 4.340 0.000 0.000 0.255 155 Q C -0.557 175.496 176.000 0.089 0.000 0.909 155 Q CA -0.062 55.751 55.803 0.015 0.000 0.774 155 Q CB 2.128 30.678 28.738 -0.314 0.000 1.431 155 Q HN 0.887 nan 8.270 nan 0.000 0.423 156 A N 1.482 124.372 122.820 0.117 0.000 2.593 156 A HA 0.782 5.102 4.320 0.000 0.000 0.290 156 A C -1.323 176.306 177.584 0.076 0.000 1.126 156 A CA -0.790 51.310 52.037 0.105 0.000 0.695 156 A CB 1.464 20.554 19.000 0.150 0.000 1.290 156 A HN 0.323 nan 8.150 nan 0.000 0.414 157 N N 1.037 119.766 118.700 0.048 0.000 2.361 157 N HA 0.464 5.204 4.740 0.000 0.000 0.302 157 N C -1.059 174.465 175.510 0.024 0.000 1.074 157 N CA 0.136 53.206 53.050 0.033 0.000 0.850 157 N CB 1.651 40.148 38.487 0.016 0.000 1.228 157 N HN 0.781 nan 8.380 nan 0.000 0.491 158 D N 0.745 121.164 120.400 0.032 0.000 2.697 158 D HA -0.213 4.427 4.640 0.000 0.000 0.238 158 D C -0.903 175.406 176.300 0.014 0.000 1.152 158 D CA 0.576 54.592 54.000 0.027 0.000 0.666 158 D CB -1.047 39.761 40.800 0.014 0.000 1.037 158 D HN 0.583 nan 8.370 nan 0.000 0.423 159 I N 0.189 120.777 120.570 0.030 0.000 2.441 159 I HA 0.497 4.667 4.170 0.000 0.000 0.295 159 I C -0.406 175.688 176.117 -0.039 0.000 0.994 159 I CA -0.352 60.931 61.300 -0.029 0.000 1.144 159 I CB 1.554 39.562 38.000 0.015 0.000 1.314 159 I HN 0.016 nan 8.210 nan 0.000 0.445 160 T N 7.034 121.477 114.554 -0.186 0.000 2.848 160 T HA 0.523 4.873 4.350 0.000 0.000 0.285 160 T C -1.009 173.469 174.700 -0.369 0.000 0.995 160 T CA -0.171 61.843 62.100 -0.144 0.000 0.970 160 T CB 0.872 69.697 68.868 -0.071 0.000 0.976 160 T HN 0.243 nan 8.240 nan 0.000 0.441 161 F N 1.930 121.761 119.950 -0.198 0.000 2.445 161 F HA 0.489 5.016 4.527 0.000 0.000 0.348 161 F C 0.653 176.303 175.800 -0.250 0.000 1.125 161 F CA -0.667 57.185 58.000 -0.246 0.000 0.983 161 F CB 1.794 40.587 39.000 -0.344 0.000 1.198 161 F HN 0.370 nan 8.300 nan 0.000 0.436 162 T N 2.621 117.150 114.554 -0.042 0.000 2.841 162 T HA 0.267 4.617 4.350 0.000 0.000 0.283 162 T C -0.579 174.109 174.700 -0.020 0.000 1.000 162 T CA -0.750 61.308 62.100 -0.070 0.000 0.977 162 T CB 1.316 70.143 68.868 -0.067 0.000 0.979 162 T HN 0.548 nan 8.240 nan 0.000 0.446 163 D N 0.837 121.219 120.400 -0.030 0.000 2.751 163 D HA -0.128 4.512 4.640 0.000 0.000 0.233 163 D C -0.115 176.236 176.300 0.083 0.000 1.149 163 D CA 0.557 54.570 54.000 0.022 0.000 0.682 163 D CB -1.283 39.530 40.800 0.021 0.000 1.068 163 D HN 0.285 nan 8.370 nan 0.000 0.429 164 V N 0.650 120.635 119.914 0.118 0.000 2.498 164 V HA 0.281 4.401 4.120 0.000 0.000 0.279 164 V C 0.952 177.200 176.094 0.257 0.000 1.048 164 V CA 0.142 62.561 62.300 0.199 0.000 0.967 164 V CB 1.909 33.877 31.823 0.242 0.000 0.988 164 V HN 0.062 nan 8.190 nan 0.000 0.473 165 T N 6.778 121.473 114.554 0.236 0.000 2.779 165 T HA 0.615 4.965 4.350 0.000 0.000 0.280 165 T C -0.243 174.612 174.700 0.258 0.000 0.987 165 T CA -0.106 62.159 62.100 0.275 0.000 0.966 165 T CB 0.739 69.662 68.868 0.092 0.000 0.933 165 T HN 0.401 nan 8.240 nan 0.000 0.442 166 I N 4.078 124.848 120.570 0.333 0.000 2.405 166 I HA 0.293 4.463 4.170 0.000 0.000 0.280 166 I C -0.061 176.229 176.117 0.288 0.000 1.027 166 I CA -0.802 60.618 61.300 0.199 0.000 1.161 166 I CB 0.936 38.993 38.000 0.096 0.000 1.300 166 I HN 0.432 nan 8.210 nan 0.000 0.463 167 N N 4.880 123.708 118.700 0.214 0.000 2.558 167 N HA 0.189 4.929 4.740 0.000 0.000 0.233 167 N C -0.244 175.341 175.510 0.125 0.000 1.038 167 N CA -0.116 53.088 53.050 0.257 0.000 0.934 167 N CB 0.331 38.898 38.487 0.132 0.000 1.175 167 N HN 0.334 nan 8.380 nan 0.000 0.512 168 N N 1.922 120.677 118.700 0.092 0.000 2.328 168 N HA 0.260 5.000 4.740 0.000 0.000 0.247 168 N C 1.060 176.458 175.510 -0.186 0.000 1.165 168 N CA -0.035 53.030 53.050 0.026 0.000 0.873 168 N CB 0.668 39.146 38.487 -0.015 0.000 1.125 168 N HN 0.587 nan 8.380 nan 0.000 0.513 169 A N 0.327 122.950 122.820 -0.328 0.000 1.927 169 A HA -0.212 4.108 4.320 0.000 0.000 0.220 169 A C 1.602 178.961 177.584 -0.375 0.000 1.185 169 A CA 1.722 53.280 52.037 -0.798 0.000 0.639 169 A CB -0.265 18.425 19.000 -0.516 0.000 0.820 169 A HN 0.185 nan 8.150 nan 0.000 0.451 170 D N -0.433 119.906 120.400 -0.101 0.000 2.218 170 D HA -0.073 4.567 4.640 0.000 0.000 0.204 170 D C 1.961 178.223 176.300 -0.064 0.000 0.976 170 D CA 1.246 55.275 54.000 0.048 0.000 0.853 170 D CB -0.702 40.258 40.800 0.267 0.000 0.939 170 D HN 0.481 nan 8.370 nan 0.000 0.481 171 G N 0.634 109.145 108.800 -0.482 0.000 2.470 171 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 171 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 171 G C 1.247 175.768 174.900 -0.632 0.000 1.121 171 G CA 0.513 44.900 45.100 -1.188 0.000 0.766 171 G HN 0.135 nan 8.290 nan 0.000 0.553 172 D N 0.206 120.388 120.400 -0.363 0.000 2.144 172 D HA -0.077 4.563 4.640 0.000 0.000 0.199 172 D C 2.754 178.966 176.300 -0.146 0.000 0.984 172 D CA 1.783 55.657 54.000 -0.210 0.000 0.834 172 D CB -0.145 40.610 40.800 -0.076 0.000 0.955 172 D HN 0.509 nan 8.370 nan 0.000 0.465 173 T N -3.572 110.919 114.554 -0.105 0.000 3.010 173 T HA 0.168 4.518 4.350 0.000 0.000 0.257 173 T C 1.241 175.945 174.700 0.007 0.000 1.020 173 T CA -0.221 61.860 62.100 -0.033 0.000 0.938 173 T CB 0.271 69.139 68.868 -0.001 0.000 1.049 173 T HN -0.043 nan 8.240 nan 0.000 0.522 174 Q N 0.804 120.612 119.800 0.013 0.000 2.175 174 Q HA 0.441 4.782 4.340 0.000 0.000 0.225 174 Q C 0.953 177.060 176.000 0.178 0.000 0.837 174 Q CA -0.042 55.860 55.803 0.166 0.000 1.032 174 Q CB 0.731 29.701 28.738 0.387 0.000 1.137 174 Q HN 0.679 nan 8.270 nan 0.000 0.483 175 G N 0.374 109.154 108.800 -0.032 0.000 2.137 175 G HA2 -0.226 3.734 3.960 0.000 0.000 0.237 175 G HA3 -0.226 3.734 3.960 0.000 0.000 0.237 175 G C 0.292 175.017 174.900 -0.291 0.000 1.002 175 G CA -0.278 44.806 45.100 -0.028 0.000 0.702 175 G HN 0.480 nan 8.290 nan 0.000 0.515 176 G N -0.375 107.891 108.800 -0.890 0.000 2.406 176 G HA2 0.532 4.492 3.960 0.000 0.000 0.251 176 G HA3 0.532 4.492 3.960 0.000 0.000 0.251 176 G C -0.368 173.923 174.900 -1.015 0.000 1.271 176 G CA -0.021 44.260 45.100 -1.366 0.000 0.859 176 G HN 0.492 nan 8.290 nan 0.000 0.540 177 H N 0.387 119.262 119.070 -0.326 0.000 3.079 177 H HA 0.170 4.726 4.556 0.000 0.000 0.356 177 H C 0.394 175.643 175.328 -0.131 0.000 1.221 177 H CA -0.646 55.296 56.048 -0.177 0.000 1.185 177 H CB 1.449 31.164 29.762 -0.077 0.000 1.882 177 H HN 0.772 nan 8.280 nan 0.000 0.543 178 N N -0.128 118.567 118.700 -0.008 0.000 2.735 178 N HA -0.180 4.560 4.740 0.000 0.000 0.248 178 N C -0.231 175.235 175.510 -0.074 0.000 1.083 178 N CA 1.039 54.063 53.050 -0.043 0.000 0.703 178 N CB -0.813 37.682 38.487 0.014 0.000 1.005 178 N HN 0.625 nan 8.380 nan 0.000 0.550 179 T N -2.948 111.526 114.554 -0.133 0.000 3.256 179 T HA 0.211 4.561 4.350 0.000 0.000 0.237 179 T C -0.143 174.484 174.700 -0.122 0.000 0.908 179 T CA -0.763 61.267 62.100 -0.117 0.000 0.966 179 T CB -0.041 68.735 68.868 -0.154 0.000 1.134 179 T HN 0.028 nan 8.240 nan 0.000 0.573 180 D N 1.586 121.922 120.400 -0.106 0.000 2.571 180 D HA 0.300 4.941 4.640 0.000 0.000 0.231 180 D C 1.262 177.505 176.300 -0.095 0.000 1.133 180 D CA 0.306 54.253 54.000 -0.088 0.000 0.862 180 D CB 0.627 41.398 40.800 -0.048 0.000 1.179 180 D HN 0.405 nan 8.370 nan 0.000 0.474 181 A N 2.197 124.961 122.820 -0.094 0.000 1.850 181 A HA 0.082 4.402 4.320 0.000 0.000 0.212 181 A C 0.332 177.632 177.584 -0.474 0.000 1.208 181 A CA 0.703 52.598 52.037 -0.237 0.000 0.609 181 A CB 0.042 18.979 19.000 -0.104 0.000 0.860 181 A HN 0.468 nan 8.150 nan 0.000 0.448 182 F N 0.777 120.754 119.950 0.046 0.000 2.553 182 F HA 0.376 4.903 4.527 0.001 0.000 0.335 182 F C -1.211 174.584 175.800 -0.007 0.000 1.148 182 F CA -1.117 56.882 58.000 -0.002 0.000 0.963 182 F CB 1.731 40.678 39.000 -0.088 0.000 1.217 182 F HN 0.008 nan 8.300 nan 0.000 0.441 183 D N 3.539 124.029 120.400 0.151 0.000 2.349 183 D HA 0.438 5.078 4.640 0.000 0.000 0.232 183 D C -0.694 175.669 176.300 0.104 0.000 1.071 183 D CA -0.072 53.985 54.000 0.095 0.000 0.832 183 D CB 2.633 43.472 40.800 0.065 0.000 1.086 183 D HN 0.130 nan 8.370 nan 0.000 0.504 184 V N 1.544 121.502 119.914 0.072 0.000 2.417 184 V HA 0.831 4.951 4.120 0.000 0.000 0.291 184 V C 0.612 176.722 176.094 0.025 0.000 1.024 184 V CA -0.578 61.760 62.300 0.063 0.000 0.861 184 V CB 1.842 33.699 31.823 0.057 0.000 0.985 184 V HN 0.650 nan 8.190 nan 0.000 0.436 185 G N 2.305 111.112 108.800 0.012 0.000 2.733 185 G HA2 0.473 4.433 3.960 0.000 0.000 0.297 185 G HA3 0.473 4.433 3.960 0.000 0.000 0.297 185 G C -0.447 174.435 174.900 -0.030 0.000 1.422 185 G CA -0.707 44.381 45.100 -0.019 0.000 0.942 185 G HN 0.572 nan 8.290 nan 0.000 0.510 186 N N -0.399 118.284 118.700 -0.029 0.000 2.714 186 N HA -0.174 4.566 4.740 0.000 0.000 0.252 186 N C -0.219 175.284 175.510 -0.012 0.000 1.014 186 N CA 1.639 54.670 53.050 -0.030 0.000 0.735 186 N CB -0.781 37.669 38.487 -0.061 0.000 0.924 186 N HN 0.502 nan 8.380 nan 0.000 0.540 187 S N -0.313 115.394 115.700 0.010 0.000 2.536 187 S HA 0.647 5.117 4.470 0.000 0.000 0.287 187 S C -0.036 174.584 174.600 0.032 0.000 1.101 187 S CA -0.673 57.547 58.200 0.034 0.000 0.950 187 S CB 3.279 66.518 63.200 0.065 0.000 1.056 187 S HN 0.050 nan 8.310 nan 0.000 0.481 188 V N 1.737 121.671 119.914 0.034 0.000 2.409 188 V HA 0.778 4.898 4.120 0.000 0.000 0.290 188 V C 0.312 176.429 176.094 0.038 0.000 1.017 188 V CA -0.131 62.187 62.300 0.029 0.000 0.841 188 V CB 0.756 32.589 31.823 0.018 0.000 1.003 188 V HN 1.312 nan 8.190 nan 0.000 0.426 189 G N 4.068 112.896 108.800 0.047 0.000 2.884 189 G HA2 -0.056 3.905 3.960 0.000 0.000 0.261 189 G HA3 -0.056 3.905 3.960 0.000 0.000 0.261 189 G C -0.841 174.110 174.900 0.086 0.000 1.025 189 G CA -0.220 44.915 45.100 0.059 0.000 1.228 189 G HN 0.837 nan 8.290 nan 0.000 0.558 190 V N 3.190 123.169 119.914 0.109 0.000 2.531 190 V HA 0.606 4.726 4.120 0.000 0.000 0.301 190 V C -0.349 175.835 176.094 0.151 0.000 1.034 190 V CA -1.300 61.082 62.300 0.136 0.000 0.865 190 V CB 1.985 33.886 31.823 0.129 0.000 0.995 190 V HN 0.620 nan 8.190 nan 0.000 0.424 191 N N 5.435 124.219 118.700 0.140 0.000 2.399 191 N HA 0.604 5.344 4.740 0.000 0.000 0.280 191 N C -1.108 174.357 175.510 -0.076 0.000 1.008 191 N CA -0.293 52.815 53.050 0.097 0.000 0.894 191 N CB 2.826 41.431 38.487 0.196 0.000 1.273 191 N HN 0.531 nan 8.380 nan 0.000 0.486 192 I N 3.381 123.756 120.570 -0.324 0.000 2.437 192 I HA 0.405 4.575 4.170 0.000 0.000 0.279 192 I C -0.358 175.284 176.117 -0.791 0.000 1.028 192 I CA -0.437 60.520 61.300 -0.571 0.000 1.142 192 I CB 1.090 38.600 38.000 -0.817 0.000 1.266 192 I HN 0.276 nan 8.210 nan 0.000 0.461 193 I N 6.404 126.619 120.570 -0.591 0.000 2.354 193 I HA 0.258 4.428 4.170 0.000 0.000 0.292 193 I C 0.338 176.208 176.117 -0.413 0.000 0.989 193 I CA -0.774 60.179 61.300 -0.578 0.000 1.188 193 I CB 1.168 38.913 38.000 -0.425 0.000 1.342 193 I HN 0.524 nan 8.210 nan 0.000 0.457 194 K N 3.484 123.636 120.400 -0.413 0.000 3.156 194 K HA -0.157 4.164 4.320 0.000 0.000 0.266 194 K C -2.356 174.153 176.600 -0.151 0.000 0.966 194 K CA -0.108 56.038 56.287 -0.235 0.000 0.719 194 K CB -1.437 30.988 32.500 -0.124 0.000 1.333 194 K HN 0.416 nan 8.250 nan 0.000 0.468 195 P HA 0.045 nan 4.420 nan 0.000 0.274 195 P C -0.768 176.615 177.300 0.138 0.000 1.237 195 P CA -0.065 63.020 63.100 -0.024 0.000 0.793 195 P CB 0.589 32.225 31.700 -0.107 0.000 0.977 196 W N 2.783 124.126 121.300 0.072 0.000 2.619 196 W HA 0.489 5.149 4.660 0.000 0.000 0.327 196 W C -1.934 174.654 176.519 0.115 0.000 1.027 196 W CA -0.360 57.029 57.345 0.073 0.000 1.233 196 W CB 1.422 30.911 29.460 0.048 0.000 1.370 196 W HN 0.073 nan 8.180 nan 0.000 0.453 197 V N 5.613 125.369 119.914 -0.262 0.000 2.638 197 V HA 0.323 4.443 4.120 0.000 0.000 0.306 197 V C -1.220 174.610 176.094 -0.440 0.000 1.052 197 V CA -0.873 61.343 62.300 -0.140 0.000 0.885 197 V CB 1.948 33.778 31.823 0.010 0.000 0.999 197 V HN 0.559 nan 8.190 nan 0.000 0.424 198 H N 5.394 124.307 119.070 -0.262 0.000 2.970 198 H HA 0.626 5.182 4.556 0.000 0.000 0.315 198 H C -0.467 174.802 175.328 -0.098 0.000 0.992 198 H CA -0.473 55.444 56.048 -0.218 0.000 1.363 198 H CB 0.897 30.625 29.762 -0.055 0.000 1.532 198 H HN 0.858 nan 8.280 nan 0.000 0.514 199 N N 2.578 121.357 118.700 0.131 0.000 3.506 199 N HA 0.093 4.834 4.740 0.000 0.000 0.331 199 N C -0.595 174.861 175.510 -0.090 0.000 1.631 199 N CA -0.728 52.309 53.050 -0.022 0.000 0.786 199 N CB 1.043 39.484 38.487 -0.077 0.000 2.023 199 N HN 0.455 nan 8.380 nan 0.000 0.621 200 Q N -0.621 119.050 119.800 -0.216 0.000 2.135 200 Q HA 0.491 4.831 4.340 0.000 0.000 0.222 200 Q C -1.149 174.599 176.000 -0.420 0.000 0.808 200 Q CA -0.183 55.456 55.803 -0.273 0.000 1.049 200 Q CB 0.701 29.188 28.738 -0.419 0.000 1.168 200 Q HN 0.573 nan 8.270 nan 0.000 0.483 201 D N -1.072 119.059 120.400 -0.449 0.000 3.057 201 D HA 0.090 4.731 4.640 0.000 0.000 0.328 201 D C -1.045 175.059 176.300 -0.326 0.000 1.317 201 D CA -0.501 53.064 54.000 -0.726 0.000 0.973 201 D CB 1.378 41.918 40.800 -0.434 0.000 1.424 201 D HN -0.166 nan 8.370 nan 0.000 0.569 202 D N 0.826 121.124 120.400 -0.170 0.000 2.583 202 D HA -0.062 4.578 4.640 0.000 0.000 0.232 202 D C 1.031 177.306 176.300 -0.041 0.000 1.128 202 D CA 0.185 54.158 54.000 -0.044 0.000 0.859 202 D CB 0.881 41.670 40.800 -0.018 0.000 1.169 202 D HN 0.321 nan 8.370 nan 0.000 0.481 203 c N 2.990 121.573 118.600 -0.030 0.000 2.486 203 c HA 0.084 4.654 4.570 0.000 0.000 0.279 203 c C 0.540 174.682 174.090 0.087 0.000 1.302 203 c CA 0.227 56.569 56.329 0.022 0.000 1.720 203 c CB -0.444 42.055 42.510 -0.019 0.000 2.030 203 c HN 0.544 nan 8.230 nan 0.000 0.490 204 L N 0.562 121.741 121.223 -0.073 0.000 2.431 204 L HA 0.734 5.074 4.340 0.000 0.000 0.266 204 L C -0.888 175.942 176.870 -0.068 0.000 0.978 204 L CA -0.278 54.511 54.840 -0.086 0.000 0.822 204 L CB 1.622 43.408 42.059 -0.455 0.000 1.310 204 L HN 0.112 nan 8.230 nan 0.000 0.409 205 A N 4.764 127.577 122.820 -0.011 0.000 2.457 205 A HA 0.692 5.012 4.320 0.000 0.000 0.283 205 A C -1.482 176.096 177.584 -0.009 0.000 1.166 205 A CA -0.463 51.563 52.037 -0.017 0.000 0.740 205 A CB 1.215 20.211 19.000 -0.006 0.000 1.181 205 A HN 0.471 nan 8.150 nan 0.000 0.446 206 V N 3.821 123.719 119.914 -0.026 0.000 2.334 206 V HA 0.121 4.241 4.120 0.000 0.000 0.267 206 V C 0.770 176.853 176.094 -0.018 0.000 1.040 206 V CA -0.111 62.178 62.300 -0.018 0.000 0.866 206 V CB 0.297 32.101 31.823 -0.032 0.000 1.019 206 V HN 0.985 nan 8.190 nan 0.000 0.468 207 N N 2.555 121.248 118.700 -0.012 0.000 2.376 207 N HA 0.033 4.773 4.740 0.000 0.000 0.177 207 N C 0.343 175.845 175.510 -0.014 0.000 1.024 207 N CA 0.648 53.688 53.050 -0.016 0.000 0.893 207 N CB 0.306 38.782 38.487 -0.018 0.000 0.980 207 N HN 0.737 nan 8.380 nan 0.000 0.439 208 S N -1.539 114.154 115.700 -0.010 0.000 2.597 208 S HA 0.729 5.199 4.470 0.000 0.000 0.274 208 S C -0.639 173.960 174.600 -0.003 0.000 1.132 208 S CA -0.419 57.776 58.200 -0.008 0.000 0.835 208 S CB 1.623 64.816 63.200 -0.012 0.000 1.092 208 S HN 0.358 nan 8.310 nan 0.000 0.457 209 G N 0.686 109.486 108.800 -0.000 0.000 2.351 209 G HA2 0.413 4.373 3.960 0.000 0.000 0.353 209 G HA3 0.413 4.373 3.960 0.000 0.000 0.353 209 G C -2.165 172.739 174.900 0.006 0.000 1.358 209 G CA -0.770 44.334 45.100 0.007 0.000 0.995 209 G HN 0.869 nan 8.290 nan 0.000 0.611 210 E N 0.108 120.315 120.200 0.012 0.000 2.367 210 E HA 0.529 4.880 4.350 0.000 0.000 0.273 210 E C -0.582 176.029 176.600 0.018 0.000 0.903 210 E CA -1.152 55.254 56.400 0.009 0.000 0.764 210 E CB 1.701 31.405 29.700 0.006 0.000 1.252 210 E HN 0.541 nan 8.360 nan 0.000 0.446 211 N N 1.068 119.776 118.700 0.012 0.000 2.681 211 N HA -0.180 4.560 4.740 0.000 0.000 0.259 211 N C -1.131 174.414 175.510 0.058 0.000 1.066 211 N CA 0.898 53.959 53.050 0.020 0.000 0.717 211 N CB -1.389 37.105 38.487 0.012 0.000 0.885 211 N HN 0.468 nan 8.380 nan 0.000 0.547 212 I N -0.053 120.556 120.570 0.065 0.000 2.354 212 I HA 0.407 4.577 4.170 0.000 0.000 0.292 212 I C -0.004 176.225 176.117 0.187 0.000 0.989 212 I CA -0.705 60.656 61.300 0.102 0.000 1.188 212 I CB 1.108 39.137 38.000 0.049 0.000 1.342 212 I HN 0.191 nan 8.210 nan 0.000 0.457 213 W N 8.964 130.254 121.300 -0.016 0.000 2.619 213 W HA 0.505 5.165 4.660 0.000 0.000 0.327 213 W C -2.113 174.417 176.519 0.018 0.000 1.027 213 W CA -1.559 55.778 57.345 -0.014 0.000 1.233 213 W CB 1.335 30.779 29.460 -0.025 0.000 1.370 213 W HN 0.239 nan 8.180 nan 0.000 0.453 214 F N 6.326 126.104 119.950 -0.286 0.000 2.499 214 F HA 0.620 5.148 4.527 0.000 0.000 0.333 214 F C -0.666 174.838 175.800 -0.494 0.000 1.138 214 F CA -0.290 57.448 58.000 -0.436 0.000 0.945 214 F CB 1.552 40.381 39.000 -0.285 0.000 1.181 214 F HN 0.201 nan 8.300 nan 0.000 0.435 215 T N 3.380 117.454 114.554 -0.800 0.000 2.909 215 T HA 0.516 4.866 4.350 0.000 0.000 0.299 215 T C 0.294 174.736 174.700 -0.430 0.000 1.073 215 T CA 0.100 61.915 62.100 -0.475 0.000 0.999 215 T CB 1.262 69.799 68.868 -0.552 0.000 1.098 215 T HN 1.420 nan 8.240 nan 0.000 0.477 216 G N 1.990 110.709 108.800 -0.135 0.000 2.225 216 G HA2 -0.109 3.851 3.960 0.000 0.000 0.267 216 G HA3 -0.109 3.851 3.960 0.000 0.000 0.267 216 G C 0.506 175.322 174.900 -0.141 0.000 1.024 216 G CA 0.244 45.284 45.100 -0.100 0.000 0.784 216 G HN 1.135 nan 8.290 nan 0.000 0.507 217 G N -1.092 107.626 108.800 -0.136 0.000 2.448 217 G HA2 0.581 4.541 3.960 0.000 0.000 0.285 217 G HA3 0.581 4.541 3.960 0.000 0.000 0.285 217 G C -0.135 174.780 174.900 0.025 0.000 1.176 217 G CA 0.344 45.395 45.100 -0.083 0.000 0.852 217 G HN 0.507 nan 8.290 nan 0.000 0.530 218 T N 0.822 115.345 114.554 -0.051 0.000 2.809 218 T HA 0.351 4.702 4.350 0.000 0.000 0.296 218 T C -0.548 173.975 174.700 -0.295 0.000 1.015 218 T CA -0.204 61.778 62.100 -0.196 0.000 0.954 218 T CB 0.545 69.197 68.868 -0.360 0.000 0.950 218 T HN 0.512 nan 8.240 nan 0.000 0.450 219 c N 5.461 123.941 118.600 -0.199 0.000 2.293 219 c HA 0.645 5.215 4.570 0.000 0.000 0.323 219 c C 0.161 174.086 174.090 -0.275 0.000 1.240 219 c CA -1.022 55.191 56.329 -0.193 0.000 1.497 219 c CB -1.217 41.251 42.510 -0.069 0.000 2.171 219 c HN 0.787 nan 8.230 nan 0.000 0.465 220 I N 2.227 122.555 120.570 -0.403 0.000 2.569 220 I HA 0.608 4.779 4.170 0.000 0.000 0.296 220 I C 1.144 177.011 176.117 -0.417 0.000 1.028 220 I CA 0.191 61.201 61.300 -0.483 0.000 1.082 220 I CB 1.733 39.254 38.000 -0.798 0.000 1.264 220 I HN 0.842 nan 8.210 nan 0.000 0.429 221 G N 3.434 112.046 108.800 -0.314 0.000 2.322 221 G HA2 -0.253 3.707 3.960 0.000 0.000 0.264 221 G HA3 -0.253 3.707 3.960 0.000 0.000 0.264 221 G C 0.637 175.514 174.900 -0.038 0.000 0.992 221 G CA 0.401 45.422 45.100 -0.132 0.000 0.624 221 G HN 0.980 nan 8.290 nan 0.000 0.543 222 G N -1.580 107.187 108.800 -0.054 0.000 2.666 222 G HA2 0.510 4.471 3.960 0.000 0.000 0.207 222 G HA3 0.510 4.471 3.960 0.000 0.000 0.207 222 G C 0.394 175.388 174.900 0.157 0.000 1.481 222 G CA 0.251 45.332 45.100 -0.031 0.000 1.071 222 G HN 0.527 nan 8.290 nan 0.000 0.572 223 H N -0.450 118.598 119.070 -0.037 0.000 2.594 223 H HA 0.383 4.940 4.556 0.000 0.000 0.279 223 H C 1.273 176.580 175.328 -0.035 0.000 1.042 223 H CA -0.182 55.852 56.048 -0.023 0.000 1.177 223 H CB 0.509 30.266 29.762 -0.010 0.000 1.524 223 H HN 0.919 nan 8.280 nan 0.000 0.537 224 G N 1.196 110.029 108.800 0.056 0.000 2.582 224 G HA2 -0.219 3.741 3.960 0.000 0.000 0.222 224 G HA3 -0.219 3.741 3.960 0.000 0.000 0.222 224 G C -0.955 173.911 174.900 -0.057 0.000 1.311 224 G CA -0.920 44.173 45.100 -0.012 0.000 0.915 224 G HN 0.126 nan 8.290 nan 0.000 0.528 225 L N 1.516 122.695 121.223 -0.073 0.000 2.287 225 L HA 0.553 4.893 4.340 0.000 0.000 0.280 225 L C 0.287 177.165 176.870 0.012 0.000 1.055 225 L CA -0.449 54.322 54.840 -0.115 0.000 0.863 225 L CB 1.226 43.227 42.059 -0.097 0.000 1.245 225 L HN 0.500 nan 8.230 nan 0.000 0.432 226 S N 3.742 119.422 115.700 -0.034 0.000 2.537 226 S HA 0.637 5.107 4.470 0.000 0.000 0.301 226 S C -0.335 174.260 174.600 -0.008 0.000 1.092 226 S CA -0.620 57.579 58.200 -0.002 0.000 1.048 226 S CB 2.267 65.452 63.200 -0.026 0.000 1.053 226 S HN 0.235 nan 8.310 nan 0.000 0.501 227 I N 2.811 123.390 120.570 0.014 0.000 2.355 227 I HA 0.673 4.844 4.170 0.000 0.000 0.288 227 I C 0.851 176.951 176.117 -0.029 0.000 0.999 227 I CA 0.440 61.737 61.300 -0.005 0.000 1.163 227 I CB 0.094 38.105 38.000 0.019 0.000 1.316 227 I HN 0.976 nan 8.210 nan 0.000 0.454 228 G N 4.747 113.524 108.800 -0.038 0.000 2.422 228 G HA2 -0.118 3.842 3.960 0.000 0.000 0.607 228 G HA3 -0.118 3.842 3.960 0.000 0.000 0.607 228 G C -0.687 174.169 174.900 -0.073 0.000 1.270 228 G CA -0.968 44.098 45.100 -0.057 0.000 0.992 228 G HN 0.473 nan 8.290 nan 0.000 0.499 229 S N -0.423 115.218 115.700 -0.098 0.000 2.515 229 S HA 0.367 4.838 4.470 0.000 0.000 0.285 229 S C 0.704 175.276 174.600 -0.046 0.000 1.265 229 S CA -0.187 57.950 58.200 -0.104 0.000 1.079 229 S CB 0.990 64.116 63.200 -0.122 0.000 0.877 229 S HN 1.059 nan 8.310 nan 0.000 0.493 230 V N 4.122 124.018 119.914 -0.030 0.000 2.432 230 V HA 0.714 4.835 4.120 0.000 0.000 0.271 230 V C 0.822 176.920 176.094 0.006 0.000 1.046 230 V CA 0.434 62.729 62.300 -0.008 0.000 0.945 230 V CB 0.114 31.937 31.823 0.001 0.000 0.992 230 V HN 1.138 nan 8.190 nan 0.000 0.471 231 G N 3.844 112.648 108.800 0.006 0.000 2.335 231 G HA2 0.329 4.289 3.960 0.000 0.000 0.592 231 G HA3 0.329 4.289 3.960 0.000 0.000 0.592 231 G C -0.244 174.663 174.900 0.012 0.000 1.442 231 G CA 0.111 45.219 45.100 0.014 0.000 0.976 231 G HN 0.859 nan 8.290 nan 0.000 0.652 232 D N -1.474 118.935 120.400 0.014 0.000 2.978 232 D HA -0.187 4.453 4.640 0.000 0.000 0.205 232 D C 0.849 177.153 176.300 0.006 0.000 1.093 232 D CA 2.562 56.569 54.000 0.012 0.000 1.006 232 D CB -0.466 40.344 40.800 0.018 0.000 1.116 232 D HN 0.812 nan 8.370 nan 0.000 0.419 233 R N -0.827 119.674 120.500 0.001 0.000 2.700 233 R HA 0.602 4.943 4.340 0.000 0.000 0.253 233 R C 1.906 178.202 176.300 -0.007 0.000 1.091 233 R CA 0.028 56.125 56.100 -0.006 0.000 1.104 233 R CB 0.588 30.880 30.300 -0.012 0.000 1.202 233 R HN 0.103 nan 8.270 nan 0.000 0.532 234 S N -0.187 115.506 115.700 -0.012 0.000 2.419 234 S HA -0.119 4.351 4.470 0.000 0.000 0.233 234 S C 0.771 175.364 174.600 -0.011 0.000 1.016 234 S CA 0.899 59.092 58.200 -0.011 0.000 0.974 234 S CB -0.173 63.017 63.200 -0.017 0.000 0.786 234 S HN 0.524 nan 8.310 nan 0.000 0.492 235 N N 1.656 120.348 118.700 -0.014 0.000 2.442 235 N HA 0.328 5.069 4.740 0.000 0.000 0.274 235 N C -1.569 173.937 175.510 -0.007 0.000 1.002 235 N CA -0.467 52.576 53.050 -0.011 0.000 0.910 235 N CB 1.085 39.562 38.487 -0.017 0.000 1.244 235 N HN 0.129 nan 8.380 nan 0.000 0.492 236 N N 2.529 121.228 118.700 -0.002 0.000 2.480 236 N HA 0.160 4.900 4.740 0.000 0.000 0.281 236 N C -1.065 174.448 175.510 0.005 0.000 1.381 236 N CA 0.013 53.064 53.050 0.002 0.000 0.903 236 N CB 1.319 39.809 38.487 0.006 0.000 1.274 236 N HN 0.180 nan 8.380 nan 0.000 0.505 237 V N 1.161 121.076 119.914 0.002 0.000 2.409 237 V HA 0.442 4.562 4.120 0.000 0.000 0.291 237 V C -0.134 175.961 176.094 0.002 0.000 1.020 237 V CA -0.697 61.606 62.300 0.005 0.000 0.848 237 V CB 2.381 34.206 31.823 0.004 0.000 0.990 237 V HN -0.169 nan 8.190 nan 0.000 0.430 238 V N 5.449 125.365 119.914 0.003 0.000 2.444 238 V HA 0.589 4.709 4.120 0.000 0.000 0.294 238 V C -0.260 175.833 176.094 -0.002 0.000 1.022 238 V CA -0.691 61.607 62.300 -0.003 0.000 0.850 238 V CB 1.781 33.600 31.823 -0.007 0.000 0.992 238 V HN 0.863 nan 8.190 nan 0.000 0.426 239 K N 4.463 124.860 120.400 -0.004 0.000 2.513 239 K HA 0.463 4.783 4.320 0.000 0.000 0.251 239 K C -0.397 176.197 176.600 -0.011 0.000 0.939 239 K CA -0.659 55.625 56.287 -0.005 0.000 0.793 239 K CB 1.183 33.683 32.500 0.001 0.000 1.241 239 K HN 0.586 nan 8.250 nan 0.000 0.431 240 N N 2.127 120.816 118.700 -0.019 0.000 2.573 240 N HA -0.135 4.605 4.740 0.000 0.000 0.275 240 N C -2.111 173.382 175.510 -0.027 0.000 1.208 240 N CA 0.647 53.682 53.050 -0.026 0.000 0.688 240 N CB -0.715 37.759 38.487 -0.021 0.000 0.882 240 N HN 0.277 nan 8.380 nan 0.000 0.548 241 V N 2.171 122.053 119.914 -0.052 0.000 2.487 241 V HA 0.580 4.700 4.120 0.000 0.000 0.298 241 V C 0.379 176.409 176.094 -0.107 0.000 1.028 241 V CA -0.492 61.769 62.300 -0.066 0.000 0.860 241 V CB 2.135 33.893 31.823 -0.109 0.000 0.991 241 V HN 0.430 nan 8.190 nan 0.000 0.427 242 T N 6.407 120.946 114.554 -0.025 0.000 2.815 242 T HA 0.659 5.009 4.350 0.000 0.000 0.289 242 T C -0.430 174.292 174.700 0.037 0.000 1.000 242 T CA -0.093 62.003 62.100 -0.006 0.000 0.958 242 T CB 0.755 69.679 68.868 0.093 0.000 0.944 242 T HN 0.408 nan 8.240 nan 0.000 0.442 243 I N 4.396 124.856 120.570 -0.184 0.000 2.410 243 I HA 0.459 4.630 4.170 0.000 0.000 0.286 243 I C 0.097 176.172 176.117 -0.070 0.000 1.009 243 I CA -0.584 60.623 61.300 -0.153 0.000 1.111 243 I CB 1.228 38.918 38.000 -0.516 0.000 1.262 243 I HN 0.691 nan 8.210 nan 0.000 0.443 244 E N 4.812 125.036 120.200 0.041 0.000 2.449 244 E HA 0.394 4.745 4.350 0.000 0.000 0.278 244 E C -0.710 175.872 176.600 -0.030 0.000 0.992 244 E CA -0.878 55.476 56.400 -0.076 0.000 0.807 244 E CB 1.120 30.731 29.700 -0.148 0.000 1.350 244 E HN 0.492 nan 8.360 nan 0.000 0.462 245 H N -1.058 118.048 119.070 0.059 0.000 2.557 245 H HA -0.111 4.445 4.556 0.000 0.000 0.319 245 H C -1.020 174.326 175.328 0.029 0.000 1.102 245 H CA 1.114 57.182 56.048 0.034 0.000 1.126 245 H CB -1.567 28.208 29.762 0.022 0.000 1.498 245 H HN 0.438 nan 8.280 nan 0.000 0.411 246 S N 0.073 115.836 115.700 0.106 0.000 2.536 246 S HA 0.572 5.042 4.470 0.000 0.000 0.298 246 S C 0.397 175.035 174.600 0.063 0.000 1.083 246 S CA -0.727 57.544 58.200 0.117 0.000 0.995 246 S CB 2.894 66.232 63.200 0.231 0.000 1.058 246 S HN 0.272 nan 8.310 nan 0.000 0.488 247 T N 1.960 116.538 114.554 0.039 0.000 2.812 247 T HA 0.532 4.882 4.350 0.000 0.000 0.282 247 T C -0.738 173.942 174.700 -0.034 0.000 0.990 247 T CA -0.485 61.615 62.100 -0.000 0.000 0.960 247 T CB 1.177 70.043 68.868 -0.003 0.000 0.948 247 T HN 0.333 nan 8.240 nan 0.000 0.438 248 V N 3.105 122.993 119.914 -0.044 0.000 2.417 248 V HA 0.633 4.753 4.120 0.000 0.000 0.291 248 V C -0.087 175.959 176.094 -0.079 0.000 1.024 248 V CA -0.588 61.671 62.300 -0.069 0.000 0.861 248 V CB 1.715 33.504 31.823 -0.056 0.000 0.985 248 V HN 0.968 nan 8.190 nan 0.000 0.436 249 S N 3.591 119.222 115.700 -0.115 0.000 2.526 249 S HA 0.475 4.945 4.470 0.000 0.000 0.293 249 S C 0.018 174.542 174.600 -0.126 0.000 1.092 249 S CA -0.736 57.397 58.200 -0.112 0.000 0.980 249 S CB 1.328 64.450 63.200 -0.129 0.000 1.048 249 S HN 0.840 nan 8.310 nan 0.000 0.483 250 N N 1.444 120.090 118.700 -0.090 0.000 2.686 250 N HA -0.148 4.592 4.740 0.000 0.000 0.261 250 N C -0.811 174.658 175.510 -0.069 0.000 1.001 250 N CA 0.824 53.828 53.050 -0.077 0.000 0.764 250 N CB -1.032 37.401 38.487 -0.091 0.000 0.898 250 N HN 0.467 nan 8.380 nan 0.000 0.544 251 S N -0.678 114.993 115.700 -0.049 0.000 2.634 251 S HA 0.272 4.743 4.470 0.000 0.000 0.296 251 S C 1.339 175.936 174.600 -0.004 0.000 1.104 251 S CA -0.863 57.329 58.200 -0.013 0.000 0.920 251 S CB 2.868 66.055 63.200 -0.022 0.000 1.111 251 S HN 0.377 nan 8.310 nan 0.000 0.493 252 E N 0.990 121.205 120.200 0.025 0.000 2.072 252 E HA -0.089 4.261 4.350 0.000 0.000 0.191 252 E C -0.168 176.418 176.600 -0.023 0.000 0.985 252 E CA 1.021 57.394 56.400 -0.046 0.000 0.801 252 E CB 0.127 29.712 29.700 -0.192 0.000 0.750 252 E HN 0.541 nan 8.360 nan 0.000 0.452 253 N N -2.021 116.687 118.700 0.013 0.000 2.525 253 N HA 0.331 5.072 4.740 0.000 0.000 0.270 253 N C -0.342 175.166 175.510 -0.004 0.000 1.321 253 N CA 0.152 53.223 53.050 0.035 0.000 0.797 253 N CB 1.753 40.277 38.487 0.061 0.000 1.529 253 N HN 0.047 nan 8.380 nan 0.000 0.491 254 A N 0.267 123.069 122.820 -0.031 0.000 2.010 254 A HA 0.347 4.667 4.320 0.000 0.000 0.210 254 A C 0.222 177.733 177.584 -0.122 0.000 1.479 254 A CA 0.646 52.643 52.037 -0.067 0.000 0.748 254 A CB -0.049 18.907 19.000 -0.074 0.000 1.125 254 A HN 0.330 nan 8.150 nan 0.000 0.522 255 V N 1.470 121.252 119.914 -0.220 0.000 2.398 255 V HA 0.585 4.705 4.120 0.000 0.000 0.286 255 V C -0.211 175.663 176.094 -0.367 0.000 1.026 255 V CA -0.563 61.441 62.300 -0.495 0.000 0.868 255 V CB 1.170 32.516 31.823 -0.795 0.000 0.982 255 V HN 0.560 nan 8.190 nan 0.000 0.443 256 R N 5.414 125.735 120.500 -0.298 0.000 2.584 256 R HA 0.638 4.978 4.340 0.000 0.000 0.276 256 R C -2.228 174.021 176.300 -0.085 0.000 1.046 256 R CA -0.606 55.399 56.100 -0.158 0.000 0.906 256 R CB 1.964 32.218 30.300 -0.077 0.000 1.215 256 R HN 0.704 nan 8.270 nan 0.000 0.449 257 I N 5.091 125.612 120.570 -0.083 0.000 2.468 257 I HA 0.319 4.489 4.170 0.000 0.000 0.285 257 I C -0.830 175.265 176.117 -0.037 0.000 1.039 257 I CA -0.795 60.483 61.300 -0.037 0.000 1.074 257 I CB 2.076 40.059 38.000 -0.028 0.000 1.228 257 I HN 0.555 nan 8.210 nan 0.000 0.436 258 K N 3.712 124.079 120.400 -0.056 0.000 2.397 258 K HA 0.739 5.059 4.320 0.000 0.000 0.253 258 K C -0.757 175.824 176.600 -0.032 0.000 0.932 258 K CA -0.610 55.642 56.287 -0.058 0.000 0.795 258 K CB 2.217 34.551 32.500 -0.276 0.000 1.159 258 K HN 0.531 nan 8.250 nan 0.000 0.424 259 T N 0.311 114.897 114.554 0.053 0.000 2.885 259 T HA 0.455 4.805 4.350 0.000 0.000 0.285 259 T C 0.208 174.975 174.700 0.111 0.000 1.019 259 T CA -1.062 61.072 62.100 0.057 0.000 1.010 259 T CB 0.789 69.691 68.868 0.057 0.000 1.022 259 T HN 0.445 nan 8.240 nan 0.000 0.466 260 I N 2.774 123.396 120.570 0.087 0.000 2.496 260 I HA 0.168 4.338 4.170 0.000 0.000 0.285 260 I C 1.246 177.416 176.117 0.088 0.000 1.080 260 I CA -0.115 61.251 61.300 0.111 0.000 1.404 260 I CB 0.861 38.905 38.000 0.073 0.000 1.403 260 I HN 0.919 nan 8.210 nan 0.000 0.539 261 S N 4.724 120.481 115.700 0.094 0.000 2.544 261 S HA 0.251 4.721 4.470 0.000 0.000 0.290 261 S C 1.264 175.890 174.600 0.043 0.000 1.276 261 S CA 0.664 58.899 58.200 0.057 0.000 1.075 261 S CB -0.169 63.057 63.200 0.043 0.000 0.849 261 S HN 1.110 nan 8.310 nan 0.000 0.494 262 G N 3.012 111.831 108.800 0.033 0.000 2.205 262 G HA2 -0.174 3.787 3.960 0.000 0.000 0.261 262 G HA3 -0.174 3.787 3.960 0.000 0.000 0.261 262 G C 0.339 175.254 174.900 0.026 0.000 0.980 262 G CA 0.175 45.290 45.100 0.026 0.000 0.632 262 G HN 1.452 nan 8.290 nan 0.000 0.533 263 A N 0.078 122.917 122.820 0.032 0.000 2.332 263 A HA 0.801 5.122 4.320 0.000 0.000 0.258 263 A C 0.766 178.365 177.584 0.024 0.000 1.087 263 A CA 1.163 53.217 52.037 0.028 0.000 0.802 263 A CB 0.479 19.498 19.000 0.031 0.000 1.042 263 A HN 1.762 nan 8.150 nan 0.000 0.489 264 T N -1.687 112.879 114.554 0.020 0.000 2.908 264 T HA 0.863 5.213 4.350 0.000 0.000 0.290 264 T C 0.087 174.798 174.700 0.018 0.000 1.034 264 T CA 0.010 62.122 62.100 0.019 0.000 1.010 264 T CB 1.748 70.625 68.868 0.015 0.000 1.068 264 T HN 2.342 nan 8.240 nan 0.000 0.481 265 G N 0.053 108.865 108.800 0.020 0.000 2.351 265 G HA2 0.461 4.421 3.960 0.000 0.000 0.279 265 G HA3 0.461 4.421 3.960 0.000 0.000 0.279 265 G C -1.228 173.687 174.900 0.024 0.000 1.297 265 G CA -0.169 44.942 45.100 0.019 0.000 0.886 265 G HN 1.456 nan 8.290 nan 0.000 0.493 266 S N -1.376 114.339 115.700 0.024 0.000 2.592 266 S HA 0.612 5.083 4.470 0.000 0.000 0.275 266 S C -1.374 173.242 174.600 0.028 0.000 1.169 266 S CA 0.212 58.430 58.200 0.030 0.000 0.958 266 S CB 1.259 64.475 63.200 0.027 0.000 1.095 266 S HN 2.182 nan 8.310 nan 0.000 0.471 267 V N 4.095 124.031 119.914 0.037 0.000 2.444 267 V HA 0.987 5.107 4.120 0.000 0.000 0.294 267 V C -0.616 175.499 176.094 0.035 0.000 1.022 267 V CA 0.341 62.657 62.300 0.027 0.000 0.850 267 V CB 1.153 32.990 31.823 0.022 0.000 0.992 267 V HN 1.233 nan 8.190 nan 0.000 0.426 268 S N 2.861 118.573 115.700 0.020 0.000 2.607 268 S HA 0.686 5.157 4.470 0.000 0.000 0.273 268 S C -0.402 174.198 174.600 0.001 0.000 1.148 268 S CA -0.142 58.072 58.200 0.024 0.000 0.833 268 S CB 1.682 64.903 63.200 0.035 0.000 1.130 268 S HN 1.269 nan 8.310 nan 0.000 0.470 269 E N 0.215 120.415 120.200 0.001 0.000 2.271 269 E HA -0.131 4.219 4.350 0.000 0.000 0.223 269 E C -0.769 175.803 176.600 -0.046 0.000 1.223 269 E CA 0.460 56.851 56.400 -0.016 0.000 0.704 269 E CB -1.354 28.339 29.700 -0.012 0.000 1.194 269 E HN 0.533 nan 8.360 nan 0.000 0.375 270 I N 1.154 121.685 120.570 -0.064 0.000 2.336 270 I HA 0.262 4.432 4.170 0.000 0.000 0.292 270 I C 0.658 176.708 176.117 -0.111 0.000 0.991 270 I CA -0.074 61.162 61.300 -0.106 0.000 1.227 270 I CB 1.461 39.412 38.000 -0.080 0.000 1.366 270 I HN -0.089 nan 8.210 nan 0.000 0.466 271 T N 6.603 121.054 114.554 -0.172 0.000 2.840 271 T HA 0.488 4.838 4.350 0.000 0.000 0.287 271 T C -0.878 173.685 174.700 -0.229 0.000 0.991 271 T CA -0.381 61.644 62.100 -0.126 0.000 0.964 271 T CB 0.850 69.668 68.868 -0.084 0.000 0.954 271 T HN 0.172 nan 8.240 nan 0.000 0.438 272 Y N 1.723 121.938 120.300 -0.142 0.000 2.334 272 Y HA 0.577 5.128 4.550 0.000 0.000 0.336 272 Y C 0.542 176.342 175.900 -0.167 0.000 0.960 272 Y CA -0.528 57.480 58.100 -0.154 0.000 1.164 272 Y CB 1.790 40.131 38.460 -0.198 0.000 1.155 272 Y HN 0.560 nan 8.280 nan 0.000 0.478 273 S N 4.080 119.752 115.700 -0.047 0.000 2.557 273 S HA 0.386 4.856 4.470 0.000 0.000 0.291 273 S C -0.678 173.802 174.600 -0.200 0.000 1.116 273 S CA -0.655 57.473 58.200 -0.120 0.000 0.992 273 S CB 0.348 63.467 63.200 -0.135 0.000 1.028 273 S HN 0.833 nan 8.310 nan 0.000 0.484 274 N N 2.561 121.166 118.700 -0.158 0.000 2.708 274 N HA -0.119 4.621 4.740 0.000 0.000 0.255 274 N C -1.055 174.406 175.510 -0.082 0.000 1.046 274 N CA 0.712 53.682 53.050 -0.132 0.000 0.715 274 N CB -0.811 37.546 38.487 -0.216 0.000 0.895 274 N HN 0.534 nan 8.380 nan 0.000 0.545 275 I N 1.101 121.637 120.570 -0.056 0.000 2.354 275 I HA 0.363 4.534 4.170 0.000 0.000 0.292 275 I C 0.696 176.793 176.117 -0.034 0.000 0.989 275 I CA -0.647 60.638 61.300 -0.026 0.000 1.188 275 I CB 1.777 39.767 38.000 -0.017 0.000 1.342 275 I HN -0.212 nan 8.210 nan 0.000 0.457 276 V N 7.548 127.452 119.914 -0.016 0.000 2.513 276 V HA 0.593 4.713 4.120 0.000 0.000 0.299 276 V C 0.161 176.239 176.094 -0.027 0.000 1.035 276 V CA -0.633 61.656 62.300 -0.019 0.000 0.889 276 V CB 1.958 33.779 31.823 -0.003 0.000 0.988 276 V HN 0.798 nan 8.190 nan 0.000 0.440 277 M N 3.526 123.106 119.600 -0.033 0.000 2.619 277 M HA 0.969 5.450 4.480 0.000 0.000 0.297 277 M C -0.853 175.427 176.300 -0.033 0.000 1.229 277 M CA -0.411 54.866 55.300 -0.038 0.000 0.860 277 M CB 2.669 35.242 32.600 -0.045 0.000 1.741 277 M HN 0.608 nan 8.290 nan 0.000 0.462 278 S N -0.674 115.003 115.700 -0.037 0.000 2.565 278 S HA 0.704 5.175 4.470 0.000 0.000 0.274 278 S C 0.206 174.782 174.600 -0.039 0.000 1.144 278 S CA -0.177 58.003 58.200 -0.033 0.000 0.849 278 S CB 1.034 64.218 63.200 -0.027 0.000 1.103 278 S HN 2.177 nan 8.310 nan 0.000 0.455 279 G N 0.760 109.539 108.800 -0.035 0.000 2.249 279 G HA2 -0.190 3.770 3.960 0.000 0.000 0.273 279 G HA3 -0.190 3.770 3.960 0.000 0.000 0.273 279 G C -0.077 174.797 174.900 -0.042 0.000 1.036 279 G CA 0.249 45.327 45.100 -0.038 0.000 0.824 279 G HN 0.912 nan 8.290 nan 0.000 0.504 280 I N 1.698 122.243 120.570 -0.042 0.000 2.396 280 I HA 0.201 4.372 4.170 0.000 0.000 0.289 280 I C 1.771 177.853 176.117 -0.058 0.000 1.056 280 I CA 0.542 61.816 61.300 -0.044 0.000 1.365 280 I CB 0.876 38.855 38.000 -0.035 0.000 1.407 280 I HN 0.307 nan 8.210 nan 0.000 0.509 281 S N 3.387 119.047 115.700 -0.066 0.000 2.425 281 S HA -0.017 4.453 4.470 0.000 0.000 0.225 281 S C 0.743 175.251 174.600 -0.154 0.000 1.024 281 S CA 0.499 58.644 58.200 -0.091 0.000 0.951 281 S CB 0.222 63.378 63.200 -0.073 0.000 0.796 281 S HN 0.647 nan 8.310 nan 0.000 0.498 282 D N -0.689 119.600 120.400 -0.186 0.000 3.194 282 D HA 0.306 4.946 4.640 0.000 0.000 0.290 282 D C -0.814 175.144 176.300 -0.569 0.000 1.280 282 D CA 0.561 54.324 54.000 -0.396 0.000 1.058 282 D CB 0.265 40.863 40.800 -0.337 0.000 1.241 282 D HN 0.383 nan 8.370 nan 0.000 0.421 283 Y N -0.440 119.839 120.300 -0.036 0.000 2.396 283 Y HA 0.497 5.047 4.550 0.000 0.000 0.332 283 Y C 1.087 176.967 175.900 -0.032 0.000 1.034 283 Y CA -0.899 57.191 58.100 -0.016 0.000 1.057 283 Y CB 2.302 40.777 38.460 0.024 0.000 1.220 283 Y HN -0.013 nan 8.280 nan 0.000 0.440 284 G N 1.459 110.336 108.800 0.129 0.000 2.414 284 G HA2 0.058 4.019 3.960 0.000 0.000 0.215 284 G HA3 0.058 4.019 3.960 0.000 0.000 0.215 284 G C -0.173 174.727 174.900 0.000 0.000 1.188 284 G CA 0.742 45.863 45.100 0.036 0.000 0.783 284 G HN 0.347 nan 8.290 nan 0.000 0.537 285 V N -0.293 119.640 119.914 0.031 0.000 2.577 285 V HA 0.616 4.737 4.120 0.000 0.000 0.303 285 V C -1.093 175.001 176.094 0.001 0.000 1.042 285 V CA -0.729 61.540 62.300 -0.051 0.000 0.872 285 V CB 2.029 33.816 31.823 -0.060 0.000 0.998 285 V HN 0.118 nan 8.190 nan 0.000 0.423 286 V N 7.076 126.935 119.914 -0.092 0.000 2.668 286 V HA 0.655 4.775 4.120 0.000 0.000 0.304 286 V C -1.269 174.738 176.094 -0.145 0.000 1.071 286 V CA -0.229 61.972 62.300 -0.166 0.000 0.894 286 V CB 1.884 33.462 31.823 -0.409 0.000 1.008 286 V HN 0.774 nan 8.190 nan 0.000 0.425 287 I N 7.683 128.178 120.570 -0.126 0.000 2.476 287 I HA 0.510 4.681 4.170 0.000 0.000 0.281 287 I C -0.540 175.525 176.117 -0.087 0.000 1.040 287 I CA -0.353 60.912 61.300 -0.058 0.000 1.094 287 I CB 1.725 39.747 38.000 0.037 0.000 1.219 287 I HN 0.792 nan 8.210 nan 0.000 0.450 288 Q N 5.446 125.221 119.800 -0.043 0.000 2.421 288 Q HA 0.544 4.884 4.340 0.000 0.000 0.280 288 Q C -1.354 174.690 176.000 0.072 0.000 1.085 288 Q CA -1.003 54.775 55.803 -0.041 0.000 0.807 288 Q CB 2.525 31.228 28.738 -0.059 0.000 1.405 288 Q HN 0.533 nan 8.270 nan 0.000 0.419 289 Q N 1.157 120.989 119.800 0.054 0.000 2.158 289 Q HA 0.123 4.463 4.340 0.000 0.000 0.306 289 Q C -0.859 175.186 176.000 0.074 0.000 0.878 289 Q CA 0.000 55.852 55.803 0.081 0.000 1.136 289 Q CB 0.705 29.477 28.738 0.056 0.000 1.253 289 Q HN 0.745 nan 8.270 nan 0.000 0.441 290 D N -1.121 119.323 120.400 0.074 0.000 2.623 290 D HA -0.006 4.634 4.640 0.000 0.000 0.252 290 D C -0.560 175.714 176.300 -0.043 0.000 1.294 290 D CA -0.483 53.523 54.000 0.010 0.000 0.824 290 D CB -0.286 40.496 40.800 -0.029 0.000 1.070 290 D HN 0.047 nan 8.370 nan 0.000 0.487 291 Y N 1.623 121.937 120.300 0.023 0.000 2.531 291 Y HA 0.275 4.826 4.550 0.000 0.000 0.347 291 Y C 0.446 176.360 175.900 0.023 0.000 1.024 291 Y CA 0.058 58.173 58.100 0.026 0.000 1.306 291 Y CB 0.786 39.261 38.460 0.024 0.000 1.149 291 Y HN -0.001 nan 8.280 nan 0.000 0.527 292 E N 3.589 123.832 120.200 0.073 0.000 2.216 292 E HA 0.204 4.554 4.350 0.000 0.000 0.260 292 E C -0.990 175.652 176.600 0.070 0.000 0.880 292 E CA -0.514 55.926 56.400 0.067 0.000 0.765 292 E CB 0.622 30.336 29.700 0.024 0.000 1.174 292 E HN 0.634 nan 8.360 nan 0.000 0.417 293 D N 3.577 124.028 120.400 0.085 0.000 2.870 293 D HA -0.202 4.438 4.640 0.000 0.000 0.228 293 D C 0.663 177.025 176.300 0.102 0.000 1.147 293 D CA 1.536 55.581 54.000 0.074 0.000 0.757 293 D CB -1.287 39.540 40.800 0.046 0.000 1.091 293 D HN 0.978 nan 8.370 nan 0.000 0.429 294 G N -0.506 108.401 108.800 0.178 0.000 2.159 294 G HA2 -0.343 3.617 3.960 0.000 0.000 0.256 294 G HA3 -0.343 3.617 3.960 0.000 0.000 0.256 294 G C 0.138 175.216 174.900 0.297 0.000 0.977 294 G CA 0.776 46.026 45.100 0.250 0.000 0.652 294 G HN 0.492 nan 8.290 nan 0.000 0.531 295 K N 0.839 121.316 120.400 0.129 0.000 2.468 295 K HA 0.489 4.810 4.320 0.000 0.000 0.252 295 K C -2.828 173.560 176.600 -0.353 0.000 0.932 295 K CA -2.136 54.104 56.287 -0.079 0.000 0.794 295 K CB 3.217 35.700 32.500 -0.029 0.000 1.241 295 K HN -0.013 nan 8.250 nan 0.000 0.428 296 P HA -0.051 nan 4.420 nan 0.000 0.268 296 P C 0.281 177.455 177.300 -0.211 0.000 1.205 296 P CA 0.043 62.826 63.100 -0.529 0.000 0.771 296 P CB 0.962 32.411 31.700 -0.418 0.000 0.858 297 T N -1.789 112.681 114.554 -0.140 0.000 3.014 297 T HA 0.273 4.623 4.350 0.000 0.000 0.250 297 T C 1.360 176.044 174.700 -0.027 0.000 1.060 297 T CA 0.762 62.824 62.100 -0.064 0.000 1.040 297 T CB -0.545 68.297 68.868 -0.042 0.000 0.971 297 T HN 0.591 nan 8.240 nan 0.000 0.497 298 G N 1.648 110.442 108.800 -0.011 0.000 2.176 298 G HA2 -0.221 3.739 3.960 0.000 0.000 0.253 298 G HA3 -0.221 3.739 3.960 0.000 0.000 0.253 298 G C 0.022 174.937 174.900 0.024 0.000 0.979 298 G CA 0.076 45.198 45.100 0.036 0.000 0.641 298 G HN 0.615 nan 8.290 nan 0.000 0.530 299 K N 1.970 122.372 120.400 0.004 0.000 2.419 299 K HA 0.363 4.683 4.320 0.000 0.000 0.244 299 K C -2.553 174.047 176.600 0.000 0.000 1.045 299 K CA -1.652 54.636 56.287 0.002 0.000 1.004 299 K CB 2.223 34.722 32.500 -0.001 0.000 1.376 299 K HN 0.193 nan 8.250 nan 0.000 0.460 300 P HA -0.013 nan 4.420 nan 0.000 0.276 300 P C -0.189 177.113 177.300 0.004 0.000 1.230 300 P CA -0.095 63.006 63.100 0.001 0.000 0.776 300 P CB 1.045 32.739 31.700 -0.011 0.000 0.888 301 T N -0.432 114.131 114.554 0.014 0.000 2.912 301 T HA 0.368 4.719 4.350 0.000 0.000 0.280 301 T C 0.768 175.476 174.700 0.015 0.000 0.989 301 T CA -0.676 61.432 62.100 0.013 0.000 0.995 301 T CB 0.491 69.370 68.868 0.018 0.000 1.077 301 T HN 0.424 nan 8.240 nan 0.000 0.531 302 N N -1.313 117.393 118.700 0.010 0.000 2.291 302 N HA 0.238 4.979 4.740 0.000 0.000 0.244 302 N C 1.303 176.822 175.510 0.015 0.000 1.216 302 N CA -0.264 52.793 53.050 0.011 0.000 0.879 302 N CB -0.003 38.483 38.487 -0.002 0.000 1.167 302 N HN 0.784 nan 8.380 nan 0.000 0.515 303 G N -0.361 108.450 108.800 0.019 0.000 2.511 303 G HA2 0.071 4.031 3.960 0.000 0.000 0.217 303 G HA3 0.071 4.031 3.960 0.000 0.000 0.217 303 G C -0.072 174.843 174.900 0.025 0.000 1.133 303 G CA 0.290 45.401 45.100 0.019 0.000 0.792 303 G HN 0.190 nan 8.290 nan 0.000 0.539 304 V N 2.111 122.045 119.914 0.033 0.000 2.370 304 V HA 0.377 4.497 4.120 0.000 0.000 0.283 304 V C 0.345 176.470 176.094 0.052 0.000 1.023 304 V CA -0.741 61.583 62.300 0.040 0.000 0.857 304 V CB 1.057 32.906 31.823 0.043 0.000 0.985 304 V HN 0.297 nan 8.190 nan 0.000 0.443 305 T N 3.482 118.068 114.554 0.054 0.000 2.889 305 T HA 0.715 5.065 4.350 0.000 0.000 0.291 305 T C -0.384 174.379 174.700 0.105 0.000 0.995 305 T CA -0.404 61.739 62.100 0.073 0.000 1.092 305 T CB 1.037 69.941 68.868 0.060 0.000 0.954 305 T HN 0.395 nan 8.240 nan 0.000 0.506 306 I N 2.345 123.015 120.570 0.168 0.000 2.437 306 I HA 0.364 4.534 4.170 0.000 0.000 0.279 306 I C -0.104 176.230 176.117 0.362 0.000 1.028 306 I CA -0.576 60.864 61.300 0.232 0.000 1.142 306 I CB 1.475 39.656 38.000 0.302 0.000 1.266 306 I HN 0.677 nan 8.210 nan 0.000 0.461 307 Q N 5.125 125.070 119.800 0.241 0.000 2.413 307 Q HA 0.268 4.608 4.340 0.000 0.000 0.276 307 Q C -0.845 175.263 176.000 0.180 0.000 1.099 307 Q CA -0.544 55.420 55.803 0.267 0.000 0.814 307 Q CB 1.944 30.777 28.738 0.159 0.000 1.379 307 Q HN 0.507 nan 8.270 nan 0.000 0.436 308 D N 0.923 121.461 120.400 0.230 0.000 2.705 308 D HA -0.135 4.505 4.640 0.000 0.000 0.240 308 D C -1.193 175.109 176.300 0.004 0.000 1.137 308 D CA 0.546 54.621 54.000 0.126 0.000 0.677 308 D CB -0.704 40.141 40.800 0.075 0.000 1.049 308 D HN 0.192 nan 8.370 nan 0.000 0.427 309 V N 1.221 121.044 119.914 -0.152 0.000 2.383 309 V HA 0.236 4.356 4.120 0.000 0.000 0.275 309 V C 0.605 176.599 176.094 -0.168 0.000 1.036 309 V CA -0.170 61.901 62.300 -0.381 0.000 0.889 309 V CB 1.861 33.035 31.823 -1.082 0.000 0.985 309 V HN 0.094 nan 8.190 nan 0.000 0.459 310 K N 5.191 125.549 120.400 -0.069 0.000 2.413 310 K HA 0.643 4.963 4.320 0.000 0.000 0.257 310 K C -1.774 174.799 176.600 -0.046 0.000 0.946 310 K CA -0.697 55.592 56.287 0.003 0.000 0.823 310 K CB 1.379 33.886 32.500 0.011 0.000 1.109 310 K HN 0.475 nan 8.250 nan 0.000 0.427 311 L N 4.359 125.512 121.223 -0.118 0.000 2.313 311 L HA 0.393 4.734 4.340 0.000 0.000 0.283 311 L C -1.012 175.707 176.870 -0.251 0.000 1.013 311 L CA -0.063 54.601 54.840 -0.294 0.000 0.816 311 L CB 1.687 43.274 42.059 -0.786 0.000 1.236 311 L HN 0.715 nan 8.230 nan 0.000 0.419 312 E N 1.702 121.797 120.200 -0.176 0.000 2.274 312 E HA 0.485 4.835 4.350 0.000 0.000 0.269 312 E C -0.401 176.125 176.600 -0.124 0.000 0.891 312 E CA -0.842 55.481 56.400 -0.128 0.000 0.784 312 E CB 1.613 31.275 29.700 -0.063 0.000 1.225 312 E HN 0.338 nan 8.360 nan 0.000 0.412 313 S N 1.665 117.293 115.700 -0.119 0.000 3.667 313 S HA -0.128 4.342 4.470 0.000 0.000 0.405 313 S C -0.567 173.965 174.600 -0.112 0.000 0.913 313 S CA 0.491 58.636 58.200 -0.091 0.000 1.288 313 S CB -1.037 62.131 63.200 -0.053 0.000 0.905 313 S HN 0.521 nan 8.310 nan 0.000 0.550 314 V N 4.283 124.098 119.914 -0.164 0.000 2.293 314 V HA 0.682 4.802 4.120 0.000 0.000 0.275 314 V C 0.675 176.688 176.094 -0.135 0.000 1.021 314 V CA 0.349 62.546 62.300 -0.172 0.000 0.815 314 V CB 1.224 32.878 31.823 -0.282 0.000 1.025 314 V HN 0.828 nan 8.190 nan 0.000 0.448 315 T N 1.328 115.831 114.554 -0.086 0.000 2.804 315 T HA 0.997 5.347 4.350 0.000 0.000 0.290 315 T C 0.013 174.687 174.700 -0.042 0.000 1.099 315 T CA -0.128 61.938 62.100 -0.057 0.000 1.011 315 T CB 2.314 71.159 68.868 -0.038 0.000 1.291 315 T HN 1.504 nan 8.240 nan 0.000 0.523 316 G N 0.463 109.246 108.800 -0.029 0.000 2.293 316 G HA2 0.418 4.379 3.960 0.000 0.000 0.282 316 G HA3 0.418 4.379 3.960 0.000 0.000 0.282 316 G C -0.641 174.248 174.900 -0.019 0.000 1.299 316 G CA -0.118 44.968 45.100 -0.023 0.000 1.018 316 G HN 1.954 nan 8.290 nan 0.000 0.478 317 S N -1.380 114.309 115.700 -0.019 0.000 2.599 317 S HA 0.913 5.383 4.470 0.000 0.000 0.294 317 S C -0.205 174.382 174.600 -0.022 0.000 1.094 317 S CA 0.045 58.235 58.200 -0.017 0.000 0.931 317 S CB 1.761 64.952 63.200 -0.015 0.000 1.093 317 S HN 2.287 nan 8.310 nan 0.000 0.488 318 V N -1.369 118.533 119.914 -0.021 0.000 3.001 318 V HA 0.668 4.788 4.120 0.000 0.000 0.314 318 V C -0.853 175.221 176.094 -0.033 0.000 1.099 318 V CA -0.998 61.284 62.300 -0.030 0.000 0.989 318 V CB 1.425 33.231 31.823 -0.029 0.000 1.040 318 V HN 0.858 nan 8.190 nan 0.000 0.434 319 D N 1.734 122.109 120.400 -0.043 0.000 2.371 319 D HA 0.199 4.839 4.640 0.000 0.000 0.242 319 D C 1.375 177.648 176.300 -0.046 0.000 1.218 319 D CA 0.659 54.633 54.000 -0.042 0.000 0.945 319 D CB 1.431 42.205 40.800 -0.044 0.000 1.137 319 D HN 0.957 nan 8.370 nan 0.000 0.464 320 S N -0.742 114.934 115.700 -0.040 0.000 2.727 320 S HA 0.056 4.526 4.470 0.000 0.000 0.226 320 S C 1.275 175.844 174.600 -0.053 0.000 0.963 320 S CA 0.215 58.391 58.200 -0.040 0.000 0.950 320 S CB -0.198 62.984 63.200 -0.030 0.000 0.779 320 S HN 0.549 nan 8.310 nan 0.000 0.532 321 G N -0.436 108.323 108.800 -0.068 0.000 3.441 321 G HA2 0.624 4.584 3.960 0.000 0.000 0.263 321 G HA3 0.624 4.584 3.960 0.000 0.000 0.263 321 G C 0.182 175.005 174.900 -0.129 0.000 1.014 321 G CA 0.201 45.248 45.100 -0.087 0.000 0.833 321 G HN 0.705 nan 8.290 nan 0.000 0.514 322 A N -0.225 122.519 122.820 -0.125 0.000 2.269 322 A HA 0.830 5.150 4.320 0.000 0.000 0.327 322 A C -0.190 177.304 177.584 -0.150 0.000 1.112 322 A CA -0.288 51.645 52.037 -0.175 0.000 0.865 322 A CB 1.076 19.997 19.000 -0.132 0.000 1.227 322 A HN 0.050 nan 8.150 nan 0.000 0.498 323 T N 0.684 115.128 114.554 -0.183 0.000 2.797 323 T HA 0.314 4.664 4.350 0.000 0.000 0.279 323 T C 0.762 175.498 174.700 0.060 0.000 0.991 323 T CA -0.276 61.794 62.100 -0.051 0.000 0.979 323 T CB 1.407 70.263 68.868 -0.021 0.000 0.943 323 T HN 0.727 nan 8.240 nan 0.000 0.444 324 E N 2.177 122.418 120.200 0.068 0.000 2.017 324 E HA 0.018 4.368 4.350 0.000 0.000 0.193 324 E C 0.131 176.809 176.600 0.130 0.000 0.997 324 E CA 1.070 57.517 56.400 0.077 0.000 0.804 324 E CB 0.183 29.918 29.700 0.057 0.000 0.757 324 E HN 0.515 nan 8.360 nan 0.000 0.448 325 I N -0.441 120.225 120.570 0.161 0.000 2.619 325 I HA 0.246 4.416 4.170 0.000 0.000 0.292 325 I C -1.493 174.761 176.117 0.229 0.000 1.100 325 I CA -1.033 60.374 61.300 0.178 0.000 1.043 325 I CB 2.176 40.273 38.000 0.161 0.000 1.239 325 I HN -0.017 nan 8.210 nan 0.000 0.420 326 Y N 7.086 127.389 120.300 0.005 0.000 2.331 326 Y HA 0.637 5.187 4.550 0.000 0.000 0.326 326 Y C -1.813 174.025 175.900 -0.103 0.000 1.020 326 Y CA -1.146 56.916 58.100 -0.063 0.000 1.136 326 Y CB 1.333 39.699 38.460 -0.157 0.000 1.157 326 Y HN 0.356 nan 8.280 nan 0.000 0.444 327 L N 8.003 129.001 121.223 -0.375 0.000 2.345 327 L HA 0.479 4.819 4.340 0.000 0.000 0.274 327 L C -1.241 175.410 176.870 -0.364 0.000 0.999 327 L CA -0.847 53.804 54.840 -0.316 0.000 0.849 327 L CB 1.735 43.602 42.059 -0.320 0.000 1.220 327 L HN 0.526 nan 8.230 nan 0.000 0.422 328 L N 4.049 125.014 121.223 -0.429 0.000 2.433 328 L HA 0.475 4.815 4.340 0.000 0.000 0.256 328 L C -0.425 176.381 176.870 -0.107 0.000 1.063 328 L CA 0.121 54.774 54.840 -0.311 0.000 0.922 328 L CB 0.748 42.512 42.059 -0.492 0.000 1.238 328 L HN 0.604 nan 8.230 nan 0.000 0.466 329 c N 2.007 120.591 118.600 -0.026 0.000 2.382 329 c HA 0.793 5.364 4.570 0.000 0.000 0.363 329 c C 1.383 175.461 174.090 -0.020 0.000 1.213 329 c CA -0.268 56.063 56.329 0.004 0.000 2.363 329 c CB 0.837 43.342 42.510 -0.008 0.000 2.397 329 c HN 0.915 nan 8.230 nan 0.000 0.573 330 G N 1.171 109.968 108.800 -0.006 0.000 2.621 330 G HA2 0.355 4.315 3.960 0.000 0.000 0.271 330 G HA3 0.355 4.315 3.960 0.000 0.000 0.271 330 G C -0.285 174.593 174.900 -0.038 0.000 1.236 330 G CA -0.221 44.871 45.100 -0.014 0.000 0.958 330 G HN 0.794 nan 8.290 nan 0.000 0.512 331 S N -0.257 115.419 115.700 -0.039 0.000 2.429 331 S HA 0.405 4.875 4.470 0.000 0.000 0.292 331 S C 1.368 175.935 174.600 -0.055 0.000 1.183 331 S CA 0.635 58.801 58.200 -0.056 0.000 1.088 331 S CB 0.457 63.629 63.200 -0.047 0.000 1.018 331 S HN 1.859 nan 8.310 nan 0.000 0.511 332 G N 2.826 111.578 108.800 -0.079 0.000 2.184 332 G HA2 -0.352 3.608 3.960 0.000 0.000 0.264 332 G HA3 -0.352 3.608 3.960 0.000 0.000 0.264 332 G C 0.997 175.867 174.900 -0.050 0.000 0.975 332 G CA 0.585 45.641 45.100 -0.074 0.000 0.642 332 G HN 0.913 nan 8.290 nan 0.000 0.536 333 S N -1.831 113.850 115.700 -0.032 0.000 2.489 333 S HA 0.247 4.717 4.470 0.000 0.000 0.228 333 S C 1.071 175.693 174.600 0.036 0.000 0.995 333 S CA 0.736 58.941 58.200 0.008 0.000 0.934 333 S CB 0.163 63.378 63.200 0.025 0.000 0.771 333 S HN 0.766 nan 8.310 nan 0.000 0.522 334 c N 3.295 121.887 118.600 -0.014 0.000 2.295 334 c HA 0.870 5.441 4.570 0.000 0.000 0.331 334 c C 0.484 174.470 174.090 -0.174 0.000 1.280 334 c CA -0.707 55.616 56.329 -0.010 0.000 1.746 334 c CB 0.155 42.578 42.510 -0.145 0.000 2.328 334 c HN 0.667 nan 8.230 nan 0.000 0.521 335 S N 1.224 116.898 115.700 -0.044 0.000 2.550 335 S HA 0.629 5.099 4.470 0.000 0.000 0.270 335 S C -1.216 173.448 174.600 0.106 0.000 1.145 335 S CA -0.455 57.696 58.200 -0.082 0.000 0.852 335 S CB 1.313 64.502 63.200 -0.019 0.000 1.119 335 S HN 0.909 nan 8.310 nan 0.000 0.465 336 D N 0.312 120.751 120.400 0.065 0.000 3.620 336 D HA -0.126 4.515 4.640 0.000 0.000 0.237 336 D C -1.477 175.101 176.300 0.464 0.000 1.111 336 D CA 1.096 55.212 54.000 0.192 0.000 1.070 336 D CB -1.049 39.843 40.800 0.154 0.000 0.891 336 D HN 0.497 nan 8.370 nan 0.000 0.412 337 W N 1.219 122.565 121.300 0.077 0.000 2.820 337 W HA 0.664 5.324 4.660 0.000 0.000 0.350 337 W C 0.254 176.864 176.519 0.151 0.000 1.116 337 W CA -0.644 56.780 57.345 0.132 0.000 1.146 337 W CB 1.271 30.829 29.460 0.163 0.000 1.433 337 W HN 0.029 nan 8.180 nan 0.000 0.561 338 T N 2.023 116.832 114.554 0.425 0.000 2.879 338 T HA 0.297 4.647 4.350 0.000 0.000 0.290 338 T C -1.642 173.306 174.700 0.413 0.000 0.993 338 T CA -0.473 61.816 62.100 0.314 0.000 0.975 338 T CB 1.203 70.178 68.868 0.180 0.000 0.981 338 T HN 0.356 nan 8.240 nan 0.000 0.439 339 W N 4.172 125.544 121.300 0.121 0.000 2.521 339 W HA 0.358 5.018 4.660 0.000 0.000 0.310 339 W C -1.651 174.907 176.519 0.065 0.000 1.000 339 W CA -0.543 56.861 57.345 0.098 0.000 1.353 339 W CB 1.206 30.750 29.460 0.139 0.000 1.276 339 W HN 0.588 nan 8.180 nan 0.000 0.417 340 D N 4.718 125.135 120.400 0.028 0.000 2.780 340 D HA 0.103 4.743 4.640 0.000 0.000 0.242 340 D C -0.308 175.947 176.300 -0.075 0.000 1.135 340 D CA -0.086 53.925 54.000 0.019 0.000 0.859 340 D CB 1.899 42.715 40.800 0.027 0.000 1.530 340 D HN 0.310 nan 8.370 nan 0.000 0.493 341 D N 0.690 121.077 120.400 -0.022 0.000 2.697 341 D HA -0.140 4.500 4.640 0.000 0.000 0.235 341 D C -0.414 175.819 176.300 -0.112 0.000 1.167 341 D CA 0.607 54.583 54.000 -0.041 0.000 0.656 341 D CB -0.879 39.903 40.800 -0.031 0.000 1.025 341 D HN 0.055 nan 8.370 nan 0.000 0.419 342 V N 1.080 120.905 119.914 -0.148 0.000 2.288 342 V HA 0.195 4.316 4.120 0.000 0.000 0.266 342 V C 0.665 176.729 176.094 -0.050 0.000 1.048 342 V CA -0.316 61.844 62.300 -0.234 0.000 0.842 342 V CB 1.422 32.893 31.823 -0.585 0.000 1.064 342 V HN 0.099 nan 8.190 nan 0.000 0.472 343 K N 4.535 124.908 120.400 -0.046 0.000 2.616 343 K HA 0.604 4.925 4.320 0.000 0.000 0.241 343 K C -1.648 174.945 176.600 -0.011 0.000 0.961 343 K CA -0.381 55.904 56.287 -0.003 0.000 0.942 343 K CB 1.799 34.300 32.500 0.003 0.000 1.153 343 K HN 0.433 nan 8.250 nan 0.000 0.452 344 V N 3.799 123.715 119.914 0.004 0.000 2.409 344 V HA 0.331 4.452 4.120 0.000 0.000 0.291 344 V C 0.230 176.330 176.094 0.011 0.000 1.020 344 V CA -0.643 61.657 62.300 -0.000 0.000 0.848 344 V CB 1.416 33.240 31.823 0.002 0.000 0.990 344 V HN 0.901 nan 8.190 nan 0.000 0.430 345 T N 1.401 115.957 114.554 0.003 0.000 2.948 345 T HA 0.911 5.261 4.350 0.000 0.000 0.285 345 T C 0.288 174.987 174.700 -0.002 0.000 1.019 345 T CA 0.043 62.145 62.100 0.004 0.000 1.013 345 T CB 1.748 70.618 68.868 0.003 0.000 1.117 345 T HN 1.937 nan 8.240 nan 0.000 0.533 346 G N -0.804 107.994 108.800 -0.003 0.000 2.757 346 G HA2 0.377 4.338 3.960 0.000 0.000 0.638 346 G HA3 0.377 4.338 3.960 0.000 0.000 0.638 346 G C 0.502 175.394 174.900 -0.013 0.000 1.344 346 G CA 0.078 45.172 45.100 -0.010 0.000 0.855 346 G HN 2.470 nan 8.290 nan 0.000 0.537 347 G N -0.076 108.710 108.800 -0.023 0.000 2.596 347 G HA2 0.165 4.125 3.960 0.000 0.000 0.295 347 G HA3 0.165 4.125 3.960 0.000 0.000 0.295 347 G C 0.349 175.235 174.900 -0.024 0.000 1.240 347 G CA 2.159 47.239 45.100 -0.033 0.000 0.985 347 G HN 2.385 nan 8.290 nan 0.000 0.555 348 K N -0.342 120.044 120.400 -0.024 0.000 2.443 348 K HA 0.737 5.058 4.320 0.000 0.000 0.251 348 K C -0.856 175.749 176.600 0.009 0.000 0.972 348 K CA -1.150 55.130 56.287 -0.012 0.000 0.833 348 K CB 2.086 34.571 32.500 -0.024 0.000 1.317 348 K HN 0.481 nan 8.250 nan 0.000 0.441 349 K N 1.224 121.635 120.400 0.019 0.000 2.227 349 K HA 0.142 4.463 4.320 0.000 0.000 0.280 349 K C -0.422 176.203 176.600 0.043 0.000 1.041 349 K CA -0.549 55.760 56.287 0.038 0.000 0.905 349 K CB 1.741 34.262 32.500 0.036 0.000 1.068 349 K HN 0.618 nan 8.250 nan 0.000 0.470 350 S N 1.225 116.967 115.700 0.071 0.000 2.549 350 S HA 0.031 4.502 4.470 0.000 0.000 0.279 350 S C 0.937 175.591 174.600 0.090 0.000 1.321 350 S CA -0.377 57.877 58.200 0.089 0.000 1.054 350 S CB 0.396 63.708 63.200 0.186 0.000 0.899 350 S HN 0.695 nan 8.310 nan 0.000 0.497 351 T N 1.550 116.152 114.554 0.080 0.000 3.129 351 T HA 0.446 4.797 4.350 0.000 0.000 0.267 351 T C 0.747 175.510 174.700 0.106 0.000 1.018 351 T CA 0.114 62.261 62.100 0.079 0.000 0.903 351 T CB 0.341 69.239 68.868 0.050 0.000 1.067 351 T HN 0.582 nan 8.240 nan 0.000 0.549 352 A N 0.353 123.267 122.820 0.157 0.000 2.430 352 A HA 0.491 4.811 4.320 0.000 0.000 0.243 352 A C 0.937 178.682 177.584 0.269 0.000 1.254 352 A CA -0.510 51.651 52.037 0.206 0.000 0.914 352 A CB -0.636 18.496 19.000 0.220 0.000 0.998 352 A HN 0.634 nan 8.150 nan 0.000 0.515 353 c N 1.818 120.561 118.600 0.238 0.000 2.662 353 c HA 0.491 5.061 4.570 0.000 0.000 0.420 353 c C 0.302 174.550 174.090 0.263 0.000 1.314 353 c CA -0.274 56.170 56.329 0.192 0.000 1.963 353 c CB -0.263 42.296 42.510 0.082 0.000 2.686 353 c HN 0.422 nan 8.230 nan 0.000 0.609 354 K N 2.258 122.785 120.400 0.213 0.000 2.527 354 K HA 0.294 4.614 4.320 0.000 0.000 0.260 354 K C -0.129 176.471 176.600 -0.000 0.000 0.937 354 K CA -0.599 55.732 56.287 0.074 0.000 0.826 354 K CB 1.370 33.876 32.500 0.010 0.000 1.359 354 K HN 0.703 nan 8.250 nan 0.000 0.434 355 N N 0.473 119.044 118.700 -0.215 0.000 2.681 355 N HA -0.217 4.523 4.740 0.000 0.000 0.250 355 N C -0.237 175.063 175.510 -0.349 0.000 1.133 355 N CA 1.052 53.934 53.050 -0.280 0.000 0.732 355 N CB -1.820 36.574 38.487 -0.155 0.000 1.107 355 N HN 0.523 nan 8.380 nan 0.000 0.559 356 F N -0.643 119.105 119.950 -0.337 0.000 2.377 356 F HA 0.724 5.251 4.527 0.000 0.000 0.328 356 F C -1.948 173.486 175.800 -0.609 0.000 1.094 356 F CA -2.796 54.857 58.000 -0.578 0.000 1.093 356 F CB -0.246 38.451 39.000 -0.506 0.000 1.214 356 F HN -0.265 nan 8.300 nan 0.000 0.518 357 P HA 0.032 nan 4.420 nan 0.000 0.265 357 P C 0.670 177.790 177.300 -0.300 0.000 1.193 357 P CA 0.267 63.040 63.100 -0.545 0.000 0.765 357 P CB 0.935 32.225 31.700 -0.682 0.000 0.823 358 S N 1.563 117.107 115.700 -0.261 0.000 2.440 358 S HA -0.173 4.297 4.470 0.000 0.000 0.238 358 S C 1.608 176.171 174.600 -0.061 0.000 1.010 358 S CA 1.487 59.591 58.200 -0.161 0.000 0.972 358 S CB -1.443 61.667 63.200 -0.150 0.000 0.774 358 S HN 0.379 nan 8.310 nan 0.000 0.501 359 V N -0.694 119.192 119.914 -0.047 0.000 2.626 359 V HA 0.257 4.377 4.120 0.000 0.000 0.252 359 V C 1.414 177.453 176.094 -0.091 0.000 1.067 359 V CA 0.465 62.776 62.300 0.019 0.000 1.081 359 V CB -1.871 30.027 31.823 0.126 0.000 0.686 359 V HN 0.711 nan 8.190 nan 0.000 0.468 360 A N 0.866 123.513 122.820 -0.289 0.000 2.257 360 A HA 0.793 5.113 4.320 0.000 0.000 0.289 360 A C 0.312 177.510 177.584 -0.643 0.000 1.095 360 A CA 0.338 51.733 52.037 -1.071 0.000 0.836 360 A CB 0.715 18.973 19.000 -1.236 0.000 1.111 360 A HN 1.326 nan 8.150 nan 0.000 0.497 361 S N -1.728 113.437 115.700 -0.892 0.000 2.552 361 S HA 0.540 5.011 4.470 0.000 0.000 0.272 361 S C -0.632 173.754 174.600 -0.357 0.000 1.150 361 S CA -0.719 57.216 58.200 -0.441 0.000 0.849 361 S CB 0.295 63.437 63.200 -0.097 0.000 1.113 361 S HN 0.956 nan 8.310 nan 0.000 0.458 362 c N 0.000 118.423 118.600 -0.296 0.000 2.653 362 c HA 0.000 4.570 4.570 0.000 0.000 0.325 362 c CA 0.000 56.257 56.329 -0.119 0.000 1.963 362 c CB 0.000 42.437 42.510 -0.122 0.000 2.134 362 c HN 0.000 nan 8.230 nan 0.000 0.568