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 3ran_1_D DATA FIRST_RESID 4 DATA SEQUENCE QGEPQVQFKL VLVGDGGTGK TTFVKRHLTG EFEKKYVATL GVEVHPLVFH DATA SEQUENCE TNRGPIKFNV WDTAGLEKFG GLRDGYYIQA QCAIIMFDVT SRVTYKNVPN DATA SEQUENCE WHRDLVRVCE NIPIVLCGNK VDIKDRKVKA KSIVFHRKKN LQYYDISAKS DATA SEQUENCE NYNFEKPFLW LARKLIGDPN LEFVAMPALA PPEVVMDPAL AAQYEHDLEV DATA SEQUENCE AQT 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 4 Q CA 0.000 55.798 55.803 -0.007 0.000 1.022 4 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 5 G N 3.270 112.064 108.800 -0.009 0.000 3.530 5 G HA2 0.136 4.096 3.960 -0.000 0.000 0.269 5 G HA3 0.136 4.096 3.960 -0.000 0.000 0.269 5 G C -0.201 174.692 174.900 -0.013 0.000 1.314 5 G CA -0.088 45.005 45.100 -0.011 0.000 1.441 5 G HN 0.494 nan 8.290 nan 0.000 0.595 6 E N 1.970 122.162 120.200 -0.014 0.000 2.200 6 E HA 0.278 4.628 4.350 -0.000 0.000 0.283 6 E C -2.035 174.551 176.600 -0.024 0.000 1.015 6 E CA -1.657 54.733 56.400 -0.016 0.000 0.819 6 E CB 1.181 30.873 29.700 -0.013 0.000 1.081 6 E HN 0.172 nan 8.360 nan 0.000 0.397 7 P HA -0.020 nan 4.420 nan 0.000 0.272 7 P C -0.762 176.504 177.300 -0.058 0.000 1.223 7 P CA -0.136 62.938 63.100 -0.043 0.000 0.784 7 P CB 0.596 32.270 31.700 -0.044 0.000 0.923 8 Q N -0.007 119.748 119.800 -0.075 0.000 2.260 8 Q HA 0.383 4.722 4.340 -0.000 0.000 0.242 8 Q C -0.500 175.403 176.000 -0.161 0.000 0.932 8 Q CA -1.054 54.690 55.803 -0.098 0.000 0.891 8 Q CB 0.872 29.553 28.738 -0.094 0.000 1.222 8 Q HN 0.165 nan 8.270 nan 0.000 0.453 9 V N 3.194 122.988 119.914 -0.200 0.000 2.387 9 V HA 0.046 4.165 4.120 -0.000 0.000 0.260 9 V C -0.058 175.706 176.094 -0.551 0.000 1.054 9 V CA 0.186 62.274 62.300 -0.354 0.000 0.967 9 V CB -0.077 31.589 31.823 -0.261 0.000 1.036 9 V HN 0.699 nan 8.190 nan 0.000 0.481 10 Q N 4.992 124.393 119.800 -0.665 0.000 2.305 10 Q HA 0.656 4.996 4.340 -0.000 0.000 0.271 10 Q C -1.942 173.684 176.000 -0.624 0.000 1.046 10 Q CA -0.736 54.719 55.803 -0.579 0.000 0.798 10 Q CB 2.187 30.774 28.738 -0.252 0.000 1.286 10 Q HN 0.397 nan 8.270 nan 0.000 0.435 11 F N 0.934 120.846 119.950 -0.064 0.000 2.495 11 F HA 0.438 4.965 4.527 -0.000 0.000 0.327 11 F C 0.111 175.997 175.800 0.142 0.000 1.103 11 F CA -1.032 56.985 58.000 0.029 0.000 0.949 11 F CB 2.027 41.046 39.000 0.032 0.000 1.142 11 F HN 0.535 nan 8.300 nan 0.000 0.457 12 K N 3.977 124.554 120.400 0.295 0.000 2.316 12 K HA 0.453 4.773 4.320 -0.000 0.000 0.289 12 K C -1.308 175.411 176.600 0.198 0.000 1.070 12 K CA -0.252 56.152 56.287 0.195 0.000 0.928 12 K CB 0.386 32.888 32.500 0.003 0.000 1.039 12 K HN 0.803 nan 8.250 nan 0.000 0.480 13 L N 6.285 127.669 121.223 0.269 0.000 2.305 13 L HA 0.388 4.728 4.340 -0.000 0.000 0.284 13 L C -0.831 176.140 176.870 0.168 0.000 1.013 13 L CA -0.971 54.014 54.840 0.242 0.000 0.819 13 L CB 1.508 43.770 42.059 0.339 0.000 1.227 13 L HN 0.506 nan 8.230 nan 0.000 0.417 14 V N 3.895 123.883 119.914 0.123 0.000 2.394 14 V HA 0.468 4.588 4.120 -0.000 0.000 0.282 14 V C -0.432 175.803 176.094 0.236 0.000 1.031 14 V CA -0.644 61.769 62.300 0.188 0.000 0.881 14 V CB 1.478 33.446 31.823 0.241 0.000 0.982 14 V HN 0.727 nan 8.190 nan 0.000 0.451 15 L N 6.921 128.304 121.223 0.266 0.000 2.295 15 L HA 0.750 5.090 4.340 -0.000 0.000 0.281 15 L C -0.457 176.465 176.870 0.087 0.000 1.018 15 L CA -0.452 54.484 54.840 0.160 0.000 0.841 15 L CB 1.401 43.568 42.059 0.180 0.000 1.218 15 L HN 0.883 nan 8.230 nan 0.000 0.424 16 V N 1.320 121.188 119.914 -0.077 0.000 3.102 16 V HA 1.103 5.223 4.120 -0.000 0.000 0.312 16 V C -0.228 175.456 176.094 -0.683 0.000 1.135 16 V CA -0.154 61.918 62.300 -0.379 0.000 1.022 16 V CB 1.657 33.270 31.823 -0.349 0.000 1.056 16 V HN 0.875 nan 8.190 nan 0.000 0.436 17 G N 0.633 108.678 108.800 -1.258 0.000 2.350 17 G HA2 0.343 4.303 3.960 -0.000 0.000 0.305 17 G HA3 0.343 4.303 3.960 -0.000 0.000 0.305 17 G C -1.729 172.875 174.900 -0.493 0.000 1.479 17 G CA -0.705 43.758 45.100 -1.061 0.000 0.949 17 G HN 0.906 nan 8.290 nan 0.000 0.651 18 D N -0.073 120.351 120.400 0.041 0.000 2.419 18 D HA 0.425 5.065 4.640 -0.000 0.000 0.236 18 D C 1.339 177.724 176.300 0.141 0.000 1.165 18 D CA 1.269 55.447 54.000 0.297 0.000 0.882 18 D CB 0.621 41.613 40.800 0.319 0.000 1.201 18 D HN 0.778 nan 8.370 nan 0.000 0.443 19 G N -0.457 108.447 108.800 0.173 0.000 2.353 19 G HA2 0.375 4.334 3.960 -0.000 0.000 0.239 19 G HA3 0.375 4.334 3.960 -0.000 0.000 0.239 19 G C 1.031 175.993 174.900 0.102 0.000 1.295 19 G CA -0.006 45.166 45.100 0.119 0.000 0.884 19 G HN 0.819 nan 8.290 nan 0.000 0.537 20 G N 0.934 109.782 108.800 0.080 0.000 2.136 20 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.242 20 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.242 20 G C 1.079 176.020 174.900 0.068 0.000 0.989 20 G CA 1.291 46.435 45.100 0.074 0.000 0.682 20 G HN 1.709 nan 8.290 nan 0.000 0.522 21 T N -2.834 111.755 114.554 0.058 0.000 3.044 21 T HA 0.465 4.815 4.350 -0.000 0.000 0.250 21 T C 1.984 176.696 174.700 0.020 0.000 1.081 21 T CA 1.382 63.506 62.100 0.041 0.000 1.040 21 T CB 0.684 69.571 68.868 0.033 0.000 0.962 21 T HN 2.121 nan 8.240 nan 0.000 0.506 22 G N 1.495 110.318 108.800 0.039 0.000 2.155 22 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.135 22 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.135 22 G C 0.570 175.529 174.900 0.099 0.000 1.023 22 G CA 0.083 45.222 45.100 0.066 0.000 0.688 22 G HN 0.483 nan 8.290 nan 0.000 0.499 23 K N -0.295 120.152 120.400 0.078 0.000 2.007 23 K HA -0.015 4.305 4.320 -0.000 0.000 0.206 23 K C 2.539 179.242 176.600 0.171 0.000 1.047 23 K CA 1.777 58.132 56.287 0.113 0.000 0.937 23 K CB -0.338 32.196 32.500 0.056 0.000 0.718 23 K HN 0.255 nan 8.250 nan 0.000 0.438 24 T N 1.160 115.791 114.554 0.128 0.000 2.720 24 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 24 T C 1.987 176.762 174.700 0.124 0.000 1.037 24 T CA 1.915 64.086 62.100 0.119 0.000 1.144 24 T CB -0.484 68.453 68.868 0.114 0.000 0.864 24 T HN 0.284 nan 8.240 nan 0.000 0.444 25 T N 1.817 116.453 114.554 0.136 0.000 2.708 25 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 25 T C 1.538 176.350 174.700 0.186 0.000 1.037 25 T CA 1.147 63.327 62.100 0.134 0.000 1.146 25 T CB -0.536 68.406 68.868 0.123 0.000 0.865 25 T HN 0.384 nan 8.240 nan 0.000 0.435 26 F N 1.545 121.558 119.950 0.104 0.000 2.075 26 F HA -0.084 4.443 4.527 -0.000 0.000 0.297 26 F C 2.433 178.396 175.800 0.272 0.000 1.113 26 F CA 0.904 59.018 58.000 0.191 0.000 1.218 26 F CB -0.832 38.257 39.000 0.149 0.000 0.984 26 F HN -0.059 nan 8.300 nan 0.000 0.472 27 V N 0.886 120.875 119.914 0.125 0.000 2.490 27 V HA -0.272 3.848 4.120 -0.000 0.000 0.250 27 V C 2.275 178.318 176.094 -0.085 0.000 1.061 27 V CA 2.092 64.365 62.300 -0.045 0.000 1.064 27 V CB -0.543 31.206 31.823 -0.123 0.000 0.670 27 V HN 0.383 nan 8.190 nan 0.000 0.461 28 K N -0.727 119.660 120.400 -0.023 0.000 2.362 28 K HA -0.108 4.211 4.320 -0.000 0.000 0.200 28 K C 2.149 178.732 176.600 -0.027 0.000 1.046 28 K CA 0.509 56.817 56.287 0.036 0.000 0.952 28 K CB -0.081 32.461 32.500 0.071 0.000 0.753 28 K HN 0.339 nan 8.250 nan 0.000 0.466 29 R N 0.475 120.895 120.500 -0.133 0.000 2.103 29 R HA -0.132 4.208 4.340 -0.000 0.000 0.242 29 R C 1.086 177.202 176.300 -0.306 0.000 1.142 29 R CA 1.150 57.063 56.100 -0.310 0.000 0.960 29 R CB -1.253 28.649 30.300 -0.663 0.000 0.858 29 R HN 0.313 nan 8.270 nan 0.000 0.439 30 H N 1.995 120.871 119.070 -0.323 0.000 3.160 30 H HA 0.031 4.587 4.556 -0.000 0.000 0.257 30 H C 1.284 176.542 175.328 -0.117 0.000 1.140 30 H CA 0.123 56.034 56.048 -0.228 0.000 1.492 30 H CB 0.218 29.889 29.762 -0.152 0.000 1.529 30 H HN 0.056 nan 8.280 nan 0.000 0.490 31 L N 3.225 124.359 121.223 -0.148 0.000 2.046 31 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 31 L C 2.349 179.247 176.870 0.046 0.000 1.077 31 L CA 1.472 56.275 54.840 -0.061 0.000 0.747 31 L CB -0.471 41.503 42.059 -0.142 0.000 0.896 31 L HN 0.494 nan 8.230 nan 0.000 0.432 32 T N -0.346 114.230 114.554 0.036 0.000 2.821 32 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 32 T C 1.849 176.704 174.700 0.258 0.000 1.046 32 T CA 1.230 63.434 62.100 0.174 0.000 1.139 32 T CB -0.490 68.447 68.868 0.115 0.000 0.871 32 T HN 0.562 nan 8.240 nan 0.000 0.454 33 G N 1.206 110.223 108.800 0.361 0.000 2.450 33 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 33 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 33 G C 1.476 176.500 174.900 0.206 0.000 1.130 33 G CA 1.240 46.456 45.100 0.194 0.000 0.760 33 G HN 0.515 nan 8.290 nan 0.000 0.557 34 E N 0.056 120.407 120.200 0.252 0.000 2.046 34 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 34 E C 1.999 178.680 176.600 0.136 0.000 0.982 34 E CA 0.550 57.069 56.400 0.197 0.000 0.800 34 E CB -0.605 29.211 29.700 0.193 0.000 0.756 34 E HN 0.246 nan 8.360 nan 0.000 0.449 35 F N 1.807 121.755 119.950 -0.003 0.000 2.126 35 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 35 F C 1.532 177.307 175.800 -0.041 0.000 1.096 35 F CA 1.676 59.661 58.000 -0.024 0.000 1.255 35 F CB -0.036 38.953 39.000 -0.018 0.000 0.997 35 F HN 0.065 nan 8.300 nan 0.000 0.479 36 E N 1.300 121.447 120.200 -0.088 0.000 2.403 36 E HA -0.001 4.349 4.350 -0.000 0.000 0.188 36 E C 0.335 176.830 176.600 -0.175 0.000 1.056 36 E CA -0.071 56.200 56.400 -0.215 0.000 0.892 36 E CB -0.452 29.165 29.700 -0.138 0.000 1.049 36 E HN 0.545 nan 8.360 nan 0.000 0.465 37 K N 0.961 121.243 120.400 -0.197 0.000 2.380 37 K HA 0.184 4.504 4.320 -0.000 0.000 0.267 37 K C -0.192 176.283 176.600 -0.209 0.000 0.990 37 K CA -0.015 56.097 56.287 -0.292 0.000 0.946 37 K CB 0.659 32.823 32.500 -0.560 0.000 0.937 37 K HN -0.368 nan 8.250 nan 0.000 0.491 38 K N 2.019 122.300 120.400 -0.199 0.000 2.323 38 K HA 0.191 4.511 4.320 -0.000 0.000 0.259 38 K C -1.701 174.831 176.600 -0.113 0.000 0.947 38 K CA -0.675 55.525 56.287 -0.145 0.000 0.819 38 K CB 0.961 33.361 32.500 -0.166 0.000 1.109 38 K HN 0.524 nan 8.250 nan 0.000 0.429 39 Y N 3.087 123.289 120.300 -0.163 0.000 2.350 39 Y HA 0.378 4.928 4.550 -0.000 0.000 0.340 39 Y C -0.738 175.083 175.900 -0.131 0.000 1.006 39 Y CA -0.838 57.180 58.100 -0.137 0.000 1.166 39 Y CB 0.782 39.187 38.460 -0.093 0.000 1.168 39 Y HN 0.271 nan 8.280 nan 0.000 0.502 40 V N 8.396 127.822 119.914 -0.815 0.000 2.277 40 V HA 0.314 4.434 4.120 -0.000 0.000 0.269 40 V C 0.928 176.514 176.094 -0.845 0.000 1.036 40 V CA 0.173 62.083 62.300 -0.649 0.000 0.821 40 V CB 0.203 31.750 31.823 -0.461 0.000 1.052 40 V HN 1.057 nan 8.190 nan 0.000 0.462 41 A N 4.059 126.448 122.820 -0.719 0.000 1.933 41 A HA -0.149 4.170 4.320 -0.000 0.000 0.218 41 A C 2.309 179.796 177.584 -0.162 0.000 1.175 41 A CA 2.358 54.160 52.037 -0.391 0.000 0.628 41 A CB -0.542 18.443 19.000 -0.026 0.000 0.814 41 A HN 0.854 nan 8.150 nan 0.000 0.444 42 T N -2.008 112.470 114.554 -0.127 0.000 2.929 42 T HA 0.004 4.354 4.350 -0.000 0.000 0.271 42 T C 1.276 175.961 174.700 -0.026 0.000 1.085 42 T CA 1.484 63.553 62.100 -0.051 0.000 1.125 42 T CB -0.306 68.545 68.868 -0.029 0.000 0.874 42 T HN 0.300 nan 8.240 nan 0.000 0.494 43 L N 0.309 121.498 121.223 -0.056 0.000 2.808 43 L HA 0.464 4.804 4.340 -0.000 0.000 0.246 43 L C 1.585 178.490 176.870 0.060 0.000 1.153 43 L CA -0.050 54.811 54.840 0.035 0.000 0.956 43 L CB -0.006 42.096 42.059 0.071 0.000 1.270 43 L HN 0.452 nan 8.230 nan 0.000 0.528 44 G N 1.320 110.123 108.800 0.005 0.000 2.323 44 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.292 44 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.292 44 G C -0.327 174.653 174.900 0.134 0.000 1.040 44 G CA 0.668 45.827 45.100 0.099 0.000 0.942 44 G HN 0.212 nan 8.290 nan 0.000 0.506 45 V N -1.100 118.806 119.914 -0.012 0.000 3.049 45 V HA 0.727 4.846 4.120 -0.000 0.000 0.309 45 V C -0.789 175.264 176.094 -0.069 0.000 1.148 45 V CA -1.017 61.290 62.300 0.010 0.000 0.990 45 V CB 2.189 33.958 31.823 -0.091 0.000 1.039 45 V HN 0.363 nan 8.190 nan 0.000 0.430 46 E N 3.243 123.465 120.200 0.036 0.000 2.145 46 E HA 0.532 4.882 4.350 -0.000 0.000 0.270 46 E C -1.358 175.210 176.600 -0.053 0.000 0.906 46 E CA -0.532 55.880 56.400 0.020 0.000 0.761 46 E CB 2.239 32.020 29.700 0.136 0.000 1.116 46 E HN 0.490 nan 8.360 nan 0.000 0.408 47 V N 4.573 124.346 119.914 -0.235 0.000 2.383 47 V HA 0.166 4.285 4.120 -0.000 0.000 0.275 47 V C -0.159 175.897 176.094 -0.064 0.000 1.036 47 V CA -0.538 61.621 62.300 -0.235 0.000 0.889 47 V CB 0.579 32.116 31.823 -0.476 0.000 0.985 47 V HN 0.659 nan 8.190 nan 0.000 0.459 48 H N 6.451 125.503 119.070 -0.029 0.000 2.476 48 H HA 0.326 4.882 4.556 -0.000 0.000 0.328 48 H C -2.408 172.913 175.328 -0.012 0.000 1.073 48 H CA -2.055 53.987 56.048 -0.010 0.000 1.229 48 H CB 2.395 32.167 29.762 0.018 0.000 1.432 48 H HN 0.402 nan 8.280 nan 0.000 0.477 49 P HA 0.137 nan 4.420 nan 0.000 0.262 49 P C -0.464 176.766 177.300 -0.118 0.000 1.620 49 P CA -0.284 62.814 63.100 -0.003 0.000 1.089 49 P CB 0.032 31.718 31.700 -0.024 0.000 1.601 50 L N 3.758 124.872 121.223 -0.183 0.000 2.255 50 L HA 0.412 4.752 4.340 -0.000 0.000 0.289 50 L C 0.338 176.992 176.870 -0.360 0.000 1.046 50 L CA -1.126 53.345 54.840 -0.615 0.000 0.816 50 L CB 1.274 42.831 42.059 -0.837 0.000 1.197 50 L HN -0.001 nan 8.230 nan 0.000 0.427 51 V N 4.046 123.745 119.914 -0.358 0.000 2.432 51 V HA 0.354 4.473 4.120 -0.000 0.000 0.275 51 V C -0.086 175.685 176.094 -0.539 0.000 1.043 51 V CA 0.009 62.133 62.300 -0.293 0.000 0.925 51 V CB 0.997 32.701 31.823 -0.198 0.000 0.985 51 V HN 0.379 nan 8.190 nan 0.000 0.466 52 F N 2.791 122.526 119.950 -0.359 0.000 2.522 52 F HA 0.566 5.093 4.527 -0.000 0.000 0.324 52 F C 0.195 175.618 175.800 -0.628 0.000 1.077 52 F CA -0.654 57.042 58.000 -0.506 0.000 0.944 52 F CB 1.597 40.249 39.000 -0.580 0.000 1.175 52 F HN 0.474 nan 8.300 nan 0.000 0.468 53 H N -0.301 118.755 119.070 -0.023 0.000 2.551 53 H HA 0.429 4.985 4.556 -0.000 0.000 0.321 53 H C 0.091 175.522 175.328 0.172 0.000 1.028 53 H CA -0.640 55.443 56.048 0.058 0.000 1.215 53 H CB 1.335 31.114 29.762 0.028 0.000 1.414 53 H HN 0.651 nan 8.280 nan 0.000 0.480 54 T N -0.693 114.039 114.554 0.296 0.000 2.910 54 T HA 0.063 4.413 4.350 -0.000 0.000 0.279 54 T C 1.450 176.282 174.700 0.220 0.000 0.989 54 T CA -0.842 61.457 62.100 0.331 0.000 0.968 54 T CB 0.966 70.020 68.868 0.310 0.000 1.135 54 T HN 0.696 nan 8.240 nan 0.000 0.562 55 N N 0.293 119.098 118.700 0.176 0.000 2.459 55 N HA -0.097 4.643 4.740 -0.000 0.000 0.181 55 N C 1.146 176.713 175.510 0.095 0.000 1.046 55 N CA 0.472 53.592 53.050 0.118 0.000 0.904 55 N CB -0.260 38.281 38.487 0.091 0.000 0.964 55 N HN 0.591 nan 8.380 nan 0.000 0.444 56 R N 0.259 120.819 120.500 0.099 0.000 2.427 56 R HA 0.275 4.614 4.340 -0.000 0.000 0.262 56 R C 0.496 176.846 176.300 0.085 0.000 0.943 56 R CA 0.423 56.571 56.100 0.080 0.000 1.081 56 R CB 0.374 30.717 30.300 0.070 0.000 1.166 56 R HN 0.364 nan 8.270 nan 0.000 0.534 57 G N 2.101 110.967 108.800 0.109 0.000 2.498 57 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.651 57 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.651 57 G C -3.016 171.959 174.900 0.126 0.000 1.284 57 G CA -1.200 43.966 45.100 0.109 0.000 0.950 57 G HN -0.065 nan 8.290 nan 0.000 0.511 58 P HA 0.584 nan 4.420 nan 0.000 0.275 58 P C -0.076 177.210 177.300 -0.023 0.000 1.227 58 P CA -0.105 63.024 63.100 0.049 0.000 0.781 58 P CB 0.873 32.623 31.700 0.083 0.000 0.906 59 I N -1.523 119.005 120.570 -0.071 0.000 2.730 59 I HA 0.639 4.809 4.170 -0.000 0.000 0.298 59 I C -0.717 175.302 176.117 -0.163 0.000 1.089 59 I CA -1.266 59.965 61.300 -0.115 0.000 1.041 59 I CB 3.077 41.054 38.000 -0.040 0.000 1.235 59 I HN 0.135 nan 8.210 nan 0.000 0.423 60 K N 4.563 124.812 120.400 -0.251 0.000 2.413 60 K HA 0.532 4.852 4.320 -0.000 0.000 0.257 60 K C -2.000 174.501 176.600 -0.166 0.000 0.946 60 K CA -0.515 55.675 56.287 -0.163 0.000 0.823 60 K CB 1.398 33.815 32.500 -0.138 0.000 1.109 60 K HN 0.575 nan 8.250 nan 0.000 0.427 61 F N 2.725 122.782 119.950 0.178 0.000 2.405 61 F HA 0.291 4.818 4.527 -0.000 0.000 0.355 61 F C 0.228 176.138 175.800 0.183 0.000 1.121 61 F CA -0.587 57.567 58.000 0.257 0.000 1.112 61 F CB 1.152 40.364 39.000 0.353 0.000 1.126 61 F HN 0.469 nan 8.300 nan 0.000 0.481 62 N N 2.677 121.590 118.700 0.355 0.000 2.521 62 N HA 0.291 5.031 4.740 -0.000 0.000 0.236 62 N C -1.144 174.623 175.510 0.428 0.000 1.067 62 N CA -0.338 52.896 53.050 0.306 0.000 0.939 62 N CB 0.876 39.523 38.487 0.266 0.000 1.201 62 N HN 0.221 nan 8.380 nan 0.000 0.511 63 V N 2.587 122.720 119.914 0.366 0.000 2.408 63 V HA 0.123 4.243 4.120 -0.000 0.000 0.267 63 V C -0.284 176.038 176.094 0.380 0.000 1.047 63 V CA -0.547 61.981 62.300 0.379 0.000 0.937 63 V CB -0.103 31.896 31.823 0.293 0.000 0.999 63 V HN 0.608 nan 8.190 nan 0.000 0.472 64 W N 3.554 124.901 121.300 0.079 0.000 2.387 64 W HA 0.456 5.116 4.660 -0.000 0.000 0.310 64 W C 0.109 176.693 176.519 0.109 0.000 1.181 64 W CA -0.674 56.663 57.345 -0.014 0.000 1.333 64 W CB 0.608 29.871 29.460 -0.329 0.000 1.286 64 W HN 0.535 nan 8.180 nan 0.000 0.455 65 D N 2.212 122.796 120.400 0.306 0.000 2.425 65 D HA 0.146 4.786 4.640 -0.000 0.000 0.240 65 D C -0.141 176.345 176.300 0.310 0.000 1.080 65 D CA -0.386 53.789 54.000 0.293 0.000 0.836 65 D CB 1.277 42.203 40.800 0.210 0.000 1.125 65 D HN 0.070 nan 8.370 nan 0.000 0.525 66 T N 2.308 117.060 114.554 0.330 0.000 2.940 66 T HA 0.347 4.697 4.350 -0.000 0.000 0.309 66 T C 1.271 176.092 174.700 0.203 0.000 1.056 66 T CA 0.275 62.544 62.100 0.283 0.000 1.137 66 T CB 0.791 69.749 68.868 0.151 0.000 0.976 66 T HN 0.453 nan 8.240 nan 0.000 0.547 67 A N 4.071 127.013 122.820 0.203 0.000 2.072 67 A HA 0.401 4.720 4.320 -0.000 0.000 0.216 67 A C 1.345 179.007 177.584 0.130 0.000 1.156 67 A CA 0.925 53.068 52.037 0.176 0.000 0.701 67 A CB -0.516 18.620 19.000 0.227 0.000 0.816 67 A HN 0.896 nan 8.150 nan 0.000 0.458 68 G N -1.477 107.396 108.800 0.122 0.000 2.736 68 G HA2 0.495 4.455 3.960 -0.000 0.000 0.229 68 G HA3 0.495 4.455 3.960 -0.000 0.000 0.229 68 G C 0.018 174.974 174.900 0.094 0.000 1.380 68 G CA -0.540 44.619 45.100 0.098 0.000 1.040 68 G HN 0.174 nan 8.290 nan 0.000 0.568 69 L N 0.946 122.223 121.223 0.090 0.000 3.110 69 L HA 0.233 4.573 4.340 -0.000 0.000 0.266 69 L C 0.215 177.159 176.870 0.123 0.000 1.257 69 L CA -0.282 54.618 54.840 0.101 0.000 1.038 69 L CB 0.011 42.123 42.059 0.089 0.000 1.395 69 L HN 0.517 nan 8.230 nan 0.000 0.566 70 E N 2.523 122.797 120.200 0.123 0.000 2.653 70 E HA -0.061 4.289 4.350 -0.000 0.000 0.264 70 E C -0.267 176.472 176.600 0.230 0.000 0.949 70 E CA 0.294 56.775 56.400 0.135 0.000 0.953 70 E CB 0.429 30.196 29.700 0.111 0.000 0.925 70 E HN 0.295 nan 8.360 nan 0.000 0.475 71 K N 2.293 122.777 120.400 0.140 0.000 2.098 71 K HA 0.230 4.549 4.320 -0.000 0.000 0.244 71 K C 0.124 176.693 176.600 -0.053 0.000 1.014 71 K CA -0.776 55.576 56.287 0.108 0.000 0.917 71 K CB 0.402 32.839 32.500 -0.105 0.000 1.072 71 K HN 0.465 nan 8.250 nan 0.000 0.477 72 F N -0.713 118.977 119.950 -0.433 0.000 2.602 72 F HA 0.339 4.865 4.527 -0.000 0.000 0.385 72 F C 1.001 176.506 175.800 -0.491 0.000 1.063 72 F CA 0.227 57.569 58.000 -1.097 0.000 1.233 72 F CB -0.323 37.770 39.000 -1.510 0.000 1.067 72 F HN 0.887 nan 8.300 nan 0.000 0.564 73 G N 2.306 110.942 108.800 -0.273 0.000 2.157 73 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.239 73 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.239 73 G C 0.772 175.629 174.900 -0.071 0.000 0.982 73 G CA -0.112 44.913 45.100 -0.126 0.000 0.650 73 G HN 1.487 nan 8.290 nan 0.000 0.527 74 G N -0.303 108.473 108.800 -0.039 0.000 3.277 74 G HA2 0.528 4.488 3.960 -0.000 0.000 0.243 74 G HA3 0.528 4.488 3.960 -0.000 0.000 0.243 74 G C 0.576 175.501 174.900 0.042 0.000 1.107 74 G CA -0.195 44.906 45.100 0.001 0.000 0.771 74 G HN 0.508 nan 8.290 nan 0.000 0.544 75 L N 1.348 122.608 121.223 0.062 0.000 2.326 75 L HA 0.445 4.785 4.340 -0.000 0.000 0.278 75 L C 0.530 177.426 176.870 0.043 0.000 1.092 75 L CA -0.941 53.879 54.840 -0.033 0.000 0.810 75 L CB 1.169 43.039 42.059 -0.315 0.000 1.153 75 L HN 0.066 nan 8.230 nan 0.000 0.439 76 R N 1.119 121.660 120.500 0.069 0.000 2.784 76 R HA -0.018 4.322 4.340 -0.000 0.000 0.266 76 R C 0.396 176.781 176.300 0.143 0.000 1.044 76 R CA -0.664 55.501 56.100 0.108 0.000 1.151 76 R CB 0.411 30.782 30.300 0.118 0.000 1.037 76 R HN 0.527 nan 8.270 nan 0.000 0.478 77 D N 1.517 121.997 120.400 0.134 0.000 2.149 77 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 77 D C 1.886 178.277 176.300 0.151 0.000 1.001 77 D CA 1.919 56.006 54.000 0.144 0.000 0.849 77 D CB -0.372 40.491 40.800 0.104 0.000 0.939 77 D HN 0.833 nan 8.370 nan 0.000 0.449 78 G N -1.231 107.653 108.800 0.141 0.000 2.559 78 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 78 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 78 G C 1.422 176.402 174.900 0.134 0.000 1.126 78 G CA 0.296 45.477 45.100 0.134 0.000 0.778 78 G HN 0.286 nan 8.290 nan 0.000 0.543 79 Y N 0.495 120.809 120.300 0.022 0.000 2.089 79 Y HA -0.133 4.417 4.550 -0.000 0.000 0.282 79 Y C 2.437 178.151 175.900 -0.311 0.000 1.139 79 Y CA 1.598 59.650 58.100 -0.080 0.000 1.123 79 Y CB -0.145 38.209 38.460 -0.177 0.000 0.980 79 Y HN 0.244 nan 8.280 nan 0.000 0.493 80 Y N -0.437 119.981 120.300 0.197 0.000 2.395 80 Y HA 0.001 4.551 4.550 -0.000 0.000 0.293 80 Y C 0.960 176.821 175.900 -0.064 0.000 1.123 80 Y CA -0.025 58.118 58.100 0.071 0.000 1.227 80 Y CB -0.638 37.905 38.460 0.138 0.000 1.012 80 Y HN -0.005 nan 8.280 nan 0.000 0.552 81 I N 2.037 122.657 120.570 0.083 0.000 2.828 81 I HA -0.211 3.959 4.170 -0.000 0.000 0.292 81 I C 0.644 176.731 176.117 -0.050 0.000 1.206 81 I CA 0.706 62.022 61.300 0.027 0.000 1.420 81 I CB -0.120 37.903 38.000 0.038 0.000 1.368 81 I HN 0.446 nan 8.210 nan 0.000 0.556 82 Q N 3.297 123.087 119.800 -0.018 0.000 2.493 82 Q HA -0.206 4.133 4.340 -0.000 0.000 0.260 82 Q C 0.149 176.121 176.000 -0.047 0.000 0.905 82 Q CA 0.581 56.370 55.803 -0.024 0.000 1.140 82 Q CB -1.764 26.963 28.738 -0.019 0.000 1.435 82 Q HN 0.886 nan 8.270 nan 0.000 0.581 83 A N 0.361 123.148 122.820 -0.055 0.000 2.445 83 A HA 0.193 4.513 4.320 -0.000 0.000 0.242 83 A C 0.847 178.449 177.584 0.029 0.000 1.075 83 A CA 0.402 52.412 52.037 -0.045 0.000 0.777 83 A CB 0.433 19.436 19.000 0.005 0.000 1.013 83 A HN 0.404 nan 8.150 nan 0.000 0.493 84 Q N -0.426 119.416 119.800 0.070 0.000 2.317 84 Q HA 0.237 4.576 4.340 -0.000 0.000 0.220 84 Q C -0.040 175.992 176.000 0.053 0.000 0.873 84 Q CA 0.626 56.477 55.803 0.079 0.000 0.936 84 Q CB 0.499 29.331 28.738 0.157 0.000 1.105 84 Q HN 0.975 nan 8.270 nan 0.000 0.520 85 C N -3.424 115.926 119.300 0.084 0.000 3.259 85 C HA 0.949 5.409 4.460 -0.000 0.000 0.344 85 C C -1.399 173.647 174.990 0.094 0.000 1.401 85 C CA -1.043 58.021 59.018 0.078 0.000 1.219 85 C CB 1.026 28.811 27.740 0.075 0.000 1.521 85 C HN 0.144 nan 8.230 nan 0.000 0.455 86 A N 0.326 123.190 122.820 0.074 0.000 2.612 86 A HA 0.899 5.218 4.320 -0.000 0.000 0.293 86 A C -1.663 175.924 177.584 0.006 0.000 1.075 86 A CA -0.525 51.555 52.037 0.073 0.000 0.680 86 A CB 1.038 20.103 19.000 0.108 0.000 1.279 86 A HN 1.167 nan 8.150 nan 0.000 0.411 87 I N 1.466 122.029 120.570 -0.013 0.000 2.466 87 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 87 I C -0.944 175.119 176.117 -0.091 0.000 1.026 87 I CA -0.289 60.949 61.300 -0.104 0.000 1.078 87 I CB 1.825 39.714 38.000 -0.185 0.000 1.249 87 I HN 0.494 nan 8.210 nan 0.000 0.429 88 I N 6.481 126.982 120.570 -0.115 0.000 2.321 88 I HA 0.444 4.613 4.170 -0.000 0.000 0.291 88 I C -0.210 175.830 176.117 -0.129 0.000 0.998 88 I CA -0.302 60.929 61.300 -0.115 0.000 1.227 88 I CB 1.559 39.517 38.000 -0.070 0.000 1.368 88 I HN 0.534 nan 8.210 nan 0.000 0.466 89 M N 7.676 127.184 119.600 -0.155 0.000 2.578 89 M HA 0.639 5.119 4.480 -0.000 0.000 0.321 89 M C -1.444 174.874 176.300 0.029 0.000 1.182 89 M CA -0.563 54.652 55.300 -0.143 0.000 0.965 89 M CB 2.028 34.495 32.600 -0.222 0.000 1.694 89 M HN 0.544 nan 8.290 nan 0.000 0.461 90 F N 0.329 120.234 119.950 -0.073 0.000 2.643 90 F HA 0.647 5.174 4.527 -0.000 0.000 0.314 90 F C -1.532 174.271 175.800 0.006 0.000 1.096 90 F CA -1.178 56.822 58.000 0.001 0.000 0.953 90 F CB 0.938 39.990 39.000 0.087 0.000 1.345 90 F HN 0.439 nan 8.300 nan 0.000 0.468 91 D N 1.646 122.165 120.400 0.198 0.000 2.280 91 D HA 0.219 4.859 4.640 -0.000 0.000 0.236 91 D C 0.987 177.378 176.300 0.151 0.000 1.082 91 D CA -0.412 53.624 54.000 0.060 0.000 0.834 91 D CB 2.026 42.883 40.800 0.095 0.000 1.100 91 D HN 0.731 nan 8.370 nan 0.000 0.486 92 V N 2.365 122.281 119.914 0.004 0.000 3.186 92 V HA -0.090 4.030 4.120 -0.000 0.000 0.270 92 V C 1.323 177.459 176.094 0.069 0.000 1.149 92 V CA 2.097 64.444 62.300 0.078 0.000 1.160 92 V CB -1.262 30.538 31.823 -0.037 0.000 0.758 92 V HN 0.687 nan 8.190 nan 0.000 0.516 93 T N -3.236 111.357 114.554 0.066 0.000 3.069 93 T HA 0.259 4.608 4.350 -0.000 0.000 0.252 93 T C 0.816 175.560 174.700 0.073 0.000 1.053 93 T CA 0.589 62.724 62.100 0.058 0.000 0.964 93 T CB 0.033 68.929 68.868 0.047 0.000 1.005 93 T HN 0.583 nan 8.240 nan 0.000 0.532 94 S N 0.762 116.526 115.700 0.106 0.000 2.745 94 S HA 0.378 4.847 4.470 -0.000 0.000 0.283 94 S C 1.189 175.865 174.600 0.128 0.000 1.170 94 S CA -0.936 57.328 58.200 0.106 0.000 1.119 94 S CB 0.674 63.938 63.200 0.108 0.000 1.035 94 S HN 0.331 nan 8.310 nan 0.000 0.483 95 R N 2.457 123.015 120.500 0.097 0.000 2.113 95 R HA -0.109 4.231 4.340 -0.000 0.000 0.244 95 R C 2.003 178.362 176.300 0.099 0.000 1.142 95 R CA 1.661 57.817 56.100 0.094 0.000 0.953 95 R CB -1.000 29.336 30.300 0.060 0.000 0.860 95 R HN 0.567 nan 8.270 nan 0.000 0.438 96 V N 1.889 121.852 119.914 0.081 0.000 2.469 96 V HA -0.247 3.873 4.120 -0.000 0.000 0.251 96 V C 2.589 178.731 176.094 0.081 0.000 1.064 96 V CA 2.539 64.880 62.300 0.068 0.000 1.066 96 V CB -0.554 31.313 31.823 0.073 0.000 0.667 96 V HN 0.645 nan 8.190 nan 0.000 0.461 97 T N -2.638 111.994 114.554 0.129 0.000 2.821 97 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 97 T C 1.863 176.632 174.700 0.115 0.000 1.046 97 T CA 1.850 64.051 62.100 0.169 0.000 1.139 97 T CB -0.636 68.373 68.868 0.234 0.000 0.871 97 T HN 0.607 nan 8.240 nan 0.000 0.454 98 Y N 2.038 122.274 120.300 -0.108 0.000 2.395 98 Y HA 0.257 4.807 4.550 -0.000 0.000 0.293 98 Y C 2.163 177.890 175.900 -0.288 0.000 1.123 98 Y CA 0.604 58.439 58.100 -0.442 0.000 1.227 98 Y CB -0.058 38.019 38.460 -0.637 0.000 1.012 98 Y HN 0.018 nan 8.280 nan 0.000 0.552 99 K N 0.016 120.272 120.400 -0.240 0.000 2.217 99 K HA -0.063 4.256 4.320 -0.000 0.000 0.202 99 K C 1.060 177.489 176.600 -0.284 0.000 1.051 99 K CA 0.735 56.862 56.287 -0.266 0.000 0.952 99 K CB -0.190 32.238 32.500 -0.120 0.000 0.736 99 K HN 0.335 nan 8.250 nan 0.000 0.453 100 N N 1.018 119.577 118.700 -0.236 0.000 2.461 100 N HA -0.045 4.695 4.740 -0.000 0.000 0.188 100 N C 1.633 177.031 175.510 -0.186 0.000 1.134 100 N CA 0.153 53.014 53.050 -0.315 0.000 0.878 100 N CB 0.027 38.395 38.487 -0.198 0.000 0.972 100 N HN -0.107 nan 8.380 nan 0.000 0.456 101 V N 2.142 121.955 119.914 -0.169 0.000 2.255 101 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 101 V C -0.630 175.445 176.094 -0.032 0.000 1.051 101 V CA 1.880 64.116 62.300 -0.108 0.000 1.018 101 V CB -1.236 30.342 31.823 -0.409 0.000 0.641 101 V HN 0.204 nan 8.190 nan 0.000 0.445 102 P HA -0.138 nan 4.420 nan 0.000 0.218 102 P C 1.045 178.306 177.300 -0.065 0.000 1.148 102 P CA 1.611 64.733 63.100 0.036 0.000 0.822 102 P CB -0.307 31.383 31.700 -0.016 0.000 0.784 103 N N -2.095 116.455 118.700 -0.251 0.000 2.331 103 N HA -0.119 4.620 4.740 -0.000 0.000 0.180 103 N C 1.471 176.816 175.510 -0.275 0.000 1.019 103 N CA 0.677 53.500 53.050 -0.379 0.000 0.881 103 N CB -0.440 37.503 38.487 -0.907 0.000 0.972 103 N HN 0.248 nan 8.380 nan 0.000 0.435 104 W N 0.403 121.646 121.300 -0.095 0.000 2.443 104 W HA 0.027 4.686 4.660 -0.000 0.000 0.296 104 W C 2.358 178.909 176.519 0.054 0.000 1.202 104 W CA 0.473 57.831 57.345 0.021 0.000 1.312 104 W CB -0.389 29.090 29.460 0.032 0.000 1.120 104 W HN 0.221 nan 8.180 nan 0.000 0.536 105 H N 0.980 120.140 119.070 0.151 0.000 2.319 105 H HA -0.209 4.347 4.556 -0.000 0.000 0.299 105 H C 2.649 177.987 175.328 0.017 0.000 1.092 105 H CA 1.571 57.664 56.048 0.075 0.000 1.302 105 H CB 0.002 29.814 29.762 0.083 0.000 1.373 105 H HN -0.076 nan 8.280 nan 0.000 0.497 106 R N 1.113 121.569 120.500 -0.073 0.000 2.091 106 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 106 R C 1.470 177.703 176.300 -0.111 0.000 1.136 106 R CA 1.958 57.969 56.100 -0.149 0.000 0.959 106 R CB -0.847 29.381 30.300 -0.119 0.000 0.856 106 R HN 0.372 nan 8.270 nan 0.000 0.437 107 D N 1.037 121.398 120.400 -0.065 0.000 2.106 107 D HA -0.156 4.483 4.640 -0.000 0.000 0.191 107 D C 2.139 178.267 176.300 -0.286 0.000 0.997 107 D CA 1.294 55.238 54.000 -0.092 0.000 0.834 107 D CB -0.320 40.497 40.800 0.029 0.000 0.956 107 D HN 0.216 nan 8.370 nan 0.000 0.448 108 L N -0.102 120.935 121.223 -0.311 0.000 1.989 108 L HA -0.174 4.165 4.340 -0.000 0.000 0.211 108 L C 2.497 179.216 176.870 -0.252 0.000 1.071 108 L CA 0.970 55.543 54.840 -0.446 0.000 0.749 108 L CB -0.265 41.745 42.059 -0.083 0.000 0.890 108 L HN -0.034 nan 8.230 nan 0.000 0.431 109 V N -0.193 119.636 119.914 -0.142 0.000 2.913 109 V HA -0.244 3.876 4.120 -0.000 0.000 0.260 109 V C 2.611 178.646 176.094 -0.099 0.000 1.098 109 V CA 1.500 63.736 62.300 -0.107 0.000 1.121 109 V CB -0.522 31.210 31.823 -0.150 0.000 0.714 109 V HN 0.427 nan 8.190 nan 0.000 0.487 110 R N -0.736 119.698 120.500 -0.109 0.000 2.092 110 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 110 R C 1.916 178.187 176.300 -0.048 0.000 1.119 110 R CA 1.949 58.006 56.100 -0.072 0.000 0.970 110 R CB -0.011 30.250 30.300 -0.065 0.000 0.864 110 R HN 0.479 nan 8.270 nan 0.000 0.440 111 V N -0.548 119.329 119.914 -0.061 0.000 2.949 111 V HA 0.014 4.134 4.120 -0.000 0.000 0.245 111 V C 0.534 176.623 176.094 -0.007 0.000 1.086 111 V CA 0.498 62.791 62.300 -0.011 0.000 1.097 111 V CB 0.621 32.468 31.823 0.041 0.000 0.762 111 V HN 0.321 nan 8.190 nan 0.000 0.470 112 C N 1.147 120.427 119.300 -0.033 0.000 2.362 112 C HA 0.455 4.915 4.460 -0.000 0.000 0.309 112 C C 1.332 176.320 174.990 -0.005 0.000 1.110 112 C CA -1.055 57.961 59.018 -0.004 0.000 1.485 112 C CB -0.107 27.643 27.740 0.017 0.000 1.949 112 C HN 0.492 nan 8.230 nan 0.000 0.419 113 E N 1.601 121.801 120.200 -0.001 0.000 2.004 113 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 113 E C 0.910 177.522 176.600 0.020 0.000 0.985 113 E CA 0.754 57.155 56.400 0.001 0.000 0.832 113 E CB -0.025 29.673 29.700 -0.003 0.000 0.787 113 E HN 0.584 nan 8.360 nan 0.000 0.466 114 N N 1.827 120.538 118.700 0.018 0.000 2.648 114 N HA -0.009 4.731 4.740 -0.000 0.000 0.210 114 N C -0.165 175.358 175.510 0.021 0.000 1.464 114 N CA 0.585 53.646 53.050 0.019 0.000 0.890 114 N CB -0.713 37.780 38.487 0.011 0.000 1.179 114 N HN 0.304 nan 8.380 nan 0.000 0.476 115 I N -2.596 117.995 120.570 0.035 0.000 2.509 115 I HA 0.546 4.715 4.170 -0.000 0.000 0.293 115 I C -2.609 173.542 176.117 0.057 0.000 1.020 115 I CA -2.562 58.759 61.300 0.035 0.000 1.088 115 I CB 2.248 40.274 38.000 0.044 0.000 1.267 115 I HN -0.254 nan 8.210 nan 0.000 0.430 116 P HA 0.414 nan 4.420 nan 0.000 0.276 116 P C -0.905 176.496 177.300 0.169 0.000 1.243 116 P CA 0.192 63.351 63.100 0.098 0.000 0.768 116 P CB 1.099 32.777 31.700 -0.037 0.000 0.856 117 I N 2.677 123.378 120.570 0.218 0.000 2.545 117 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 117 I C -0.182 175.943 176.117 0.014 0.000 1.040 117 I CA -1.194 60.167 61.300 0.101 0.000 1.068 117 I CB 2.506 40.516 38.000 0.017 0.000 1.251 117 I HN 0.022 nan 8.210 nan 0.000 0.424 118 V N 5.786 125.646 119.914 -0.089 0.000 2.547 118 V HA 0.448 4.568 4.120 -0.000 0.000 0.299 118 V C -0.510 175.436 176.094 -0.247 0.000 1.040 118 V CA -0.760 61.376 62.300 -0.272 0.000 0.913 118 V CB 2.063 33.732 31.823 -0.256 0.000 0.992 118 V HN 0.421 nan 8.190 nan 0.000 0.449 119 L N 4.458 125.522 121.223 -0.264 0.000 2.296 119 L HA 0.686 5.025 4.340 -0.000 0.000 0.286 119 L C -0.634 176.103 176.870 -0.222 0.000 1.023 119 L CA 0.253 55.009 54.840 -0.140 0.000 0.812 119 L CB 1.121 43.185 42.059 0.009 0.000 1.223 119 L HN 0.787 nan 8.230 nan 0.000 0.421 120 C N 3.488 122.636 119.300 -0.252 0.000 2.408 120 C HA 0.805 5.264 4.460 -0.000 0.000 0.321 120 C C 0.584 175.235 174.990 -0.565 0.000 1.245 120 C CA -0.802 57.928 59.018 -0.481 0.000 1.523 120 C CB 1.000 28.413 27.740 -0.545 0.000 2.178 120 C HN 0.991 nan 8.230 nan 0.000 0.488 121 G N 2.808 111.204 108.800 -0.673 0.000 2.377 121 G HA2 0.439 4.398 3.960 -0.000 0.000 0.316 121 G HA3 0.439 4.398 3.960 -0.000 0.000 0.316 121 G C -0.584 173.981 174.900 -0.560 0.000 1.115 121 G CA -0.013 44.487 45.100 -1.000 0.000 0.952 121 G HN 0.722 nan 8.290 nan 0.000 0.441 122 N N 1.168 119.572 118.700 -0.494 0.000 2.476 122 N HA 0.337 5.077 4.740 -0.000 0.000 0.276 122 N C 0.570 175.995 175.510 -0.142 0.000 1.204 122 N CA -0.548 52.353 53.050 -0.249 0.000 0.974 122 N CB 0.634 38.995 38.487 -0.209 0.000 1.204 122 N HN 0.519 nan 8.380 nan 0.000 0.543 123 K N -0.702 119.674 120.400 -0.040 0.000 3.251 123 K HA -0.111 4.208 4.320 -0.000 0.000 0.282 123 K C 0.515 177.120 176.600 0.009 0.000 1.201 123 K CA 0.724 57.013 56.287 0.004 0.000 0.827 123 K CB -2.307 30.196 32.500 0.004 0.000 1.286 123 K HN 0.429 nan 8.250 nan 0.000 0.503 124 V N -1.583 118.339 119.914 0.015 0.000 3.592 124 V HA -0.117 4.003 4.120 -0.000 0.000 0.272 124 V C 1.870 178.030 176.094 0.111 0.000 1.228 124 V CA 1.591 63.908 62.300 0.029 0.000 1.173 124 V CB -0.297 31.518 31.823 -0.014 0.000 0.873 124 V HN 0.364 nan 8.190 nan 0.000 0.476 125 D N 1.108 121.555 120.400 0.078 0.000 2.194 125 D HA -0.039 4.601 4.640 -0.000 0.000 0.204 125 D C 0.991 177.326 176.300 0.058 0.000 0.964 125 D CA 0.259 54.294 54.000 0.057 0.000 0.846 125 D CB -0.088 40.739 40.800 0.045 0.000 0.962 125 D HN 0.544 nan 8.370 nan 0.000 0.490 126 I N 1.397 122.002 120.570 0.058 0.000 2.648 126 I HA -0.004 4.166 4.170 -0.000 0.000 0.284 126 I C 0.696 176.851 176.117 0.063 0.000 1.153 126 I CA -0.085 61.245 61.300 0.051 0.000 1.426 126 I CB 0.552 38.578 38.000 0.043 0.000 1.381 126 I HN -0.289 nan 8.210 nan 0.000 0.571 127 K N 5.286 125.717 120.400 0.051 0.000 2.231 127 K HA 0.218 4.538 4.320 -0.000 0.000 0.275 127 K C -0.651 175.978 176.600 0.047 0.000 1.105 127 K CA 0.155 56.475 56.287 0.054 0.000 0.931 127 K CB 0.154 32.675 32.500 0.036 0.000 1.296 127 K HN 0.564 nan 8.250 nan 0.000 0.446 128 D N 1.648 122.080 120.400 0.055 0.000 4.092 128 D HA -0.098 4.542 4.640 -0.000 0.000 0.120 128 D C -0.841 175.485 176.300 0.043 0.000 0.782 128 D CA -0.181 53.846 54.000 0.044 0.000 1.445 128 D CB -0.236 40.586 40.800 0.037 0.000 1.200 128 D HN 0.362 nan 8.370 nan 0.000 0.689 129 R N 1.617 122.147 120.500 0.051 0.000 2.248 129 R HA 0.193 4.532 4.340 -0.000 0.000 0.328 129 R C 1.074 177.385 176.300 0.018 0.000 1.067 129 R CA -0.249 55.868 56.100 0.029 0.000 0.924 129 R CB 0.575 30.887 30.300 0.020 0.000 1.013 129 R HN -0.071 nan 8.270 nan 0.000 0.454 130 K N 2.638 123.046 120.400 0.013 0.000 2.166 130 K HA 0.065 4.385 4.320 -0.000 0.000 0.201 130 K C 0.491 177.074 176.600 -0.029 0.000 1.052 130 K CA 0.734 57.024 56.287 0.005 0.000 0.969 130 K CB 0.372 32.884 32.500 0.019 0.000 0.761 130 K HN 0.321 nan 8.250 nan 0.000 0.459 131 V N 3.851 123.738 119.914 -0.045 0.000 2.284 131 V HA 0.154 4.274 4.120 -0.000 0.000 0.260 131 V C -0.017 175.994 176.094 -0.138 0.000 1.084 131 V CA -0.520 61.700 62.300 -0.134 0.000 0.894 131 V CB 0.219 31.957 31.823 -0.142 0.000 1.119 131 V HN 0.094 nan 8.190 nan 0.000 0.484 132 K N 2.379 122.698 120.400 -0.136 0.000 2.132 132 K HA 0.715 5.035 4.320 -0.000 0.000 0.241 132 K C 1.530 178.049 176.600 -0.134 0.000 1.000 132 K CA -0.007 56.214 56.287 -0.110 0.000 0.911 132 K CB 1.000 33.474 32.500 -0.043 0.000 1.093 132 K HN 0.422 nan 8.250 nan 0.000 0.460 133 A N 2.033 124.799 122.820 -0.090 0.000 1.881 133 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 133 A C 1.775 179.302 177.584 -0.095 0.000 1.215 133 A CA 2.409 54.397 52.037 -0.081 0.000 0.648 133 A CB -0.873 18.131 19.000 0.007 0.000 0.832 133 A HN 0.875 nan 8.150 nan 0.000 0.455 134 K N -0.290 120.078 120.400 -0.054 0.000 2.077 134 K HA -0.209 4.111 4.320 -0.000 0.000 0.213 134 K C 1.891 178.451 176.600 -0.066 0.000 1.051 134 K CA 2.124 58.385 56.287 -0.044 0.000 0.929 134 K CB -1.073 31.415 32.500 -0.021 0.000 0.715 134 K HN 0.392 nan 8.250 nan 0.000 0.451 135 S N 1.018 116.657 115.700 -0.101 0.000 2.489 135 S HA 0.109 4.578 4.470 -0.000 0.000 0.228 135 S C 1.851 176.374 174.600 -0.129 0.000 0.995 135 S CA 0.468 58.601 58.200 -0.111 0.000 0.934 135 S CB -0.152 62.962 63.200 -0.142 0.000 0.771 135 S HN 0.232 nan 8.310 nan 0.000 0.522 136 I N 1.454 121.898 120.570 -0.210 0.000 3.564 136 I HA 0.059 4.229 4.170 -0.000 0.000 0.294 136 I C -0.333 175.734 176.117 -0.083 0.000 1.289 136 I CA 0.280 61.454 61.300 -0.210 0.000 1.325 136 I CB 0.151 37.850 38.000 -0.502 0.000 1.039 136 I HN 0.016 nan 8.210 nan 0.000 0.474 137 V N 1.299 121.189 119.914 -0.040 0.000 2.459 137 V HA 0.367 4.487 4.120 -0.000 0.000 0.295 137 V C -0.172 176.034 176.094 0.187 0.000 1.029 137 V CA -0.552 61.764 62.300 0.025 0.000 0.874 137 V CB 1.603 33.416 31.823 -0.017 0.000 0.985 137 V HN 0.297 nan 8.190 nan 0.000 0.438 138 F N 4.447 124.360 119.950 -0.061 0.000 1.351 138 F HA -0.077 4.450 4.527 -0.000 0.000 0.243 138 F C 0.268 176.003 175.800 -0.109 0.000 0.807 138 F CA 0.180 58.135 58.000 -0.076 0.000 2.501 138 F CB -1.684 37.269 39.000 -0.080 0.000 3.207 138 F HN 0.692 nan 8.300 nan 0.000 0.281 139 H N 0.483 119.643 119.070 0.150 0.000 2.592 139 H HA 0.396 4.952 4.556 -0.000 0.000 0.265 139 H C 1.546 176.886 175.328 0.021 0.000 0.955 139 H CA 0.803 56.902 56.048 0.086 0.000 1.175 139 H CB 0.347 30.121 29.762 0.020 0.000 1.433 139 H HN 0.285 nan 8.280 nan 0.000 0.537 140 R N 1.400 121.945 120.500 0.075 0.000 3.760 140 R HA 0.057 4.397 4.340 -0.000 0.000 0.310 140 R C 0.471 176.689 176.300 -0.137 0.000 1.414 140 R CA -0.167 55.914 56.100 -0.032 0.000 1.410 140 R CB -0.056 30.203 30.300 -0.068 0.000 1.459 140 R HN 0.361 nan 8.270 nan 0.000 0.663 141 K N 0.832 121.120 120.400 -0.188 0.000 2.444 141 K HA 0.012 4.332 4.320 -0.000 0.000 0.193 141 K C -0.339 176.163 176.600 -0.164 0.000 1.024 141 K CA 0.226 56.304 56.287 -0.349 0.000 1.077 141 K CB 0.202 32.323 32.500 -0.632 0.000 0.833 141 K HN 0.154 nan 8.250 nan 0.000 0.517 142 K N 0.461 120.823 120.400 -0.062 0.000 2.664 142 K HA 0.112 4.432 4.320 -0.000 0.000 0.298 142 K C -1.090 175.529 176.600 0.032 0.000 1.152 142 K CA -0.789 55.492 56.287 -0.010 0.000 1.038 142 K CB 0.399 32.910 32.500 0.019 0.000 1.342 142 K HN -0.021 nan 8.250 nan 0.000 0.496 143 N N 1.794 120.519 118.700 0.042 0.000 2.696 143 N HA -0.197 4.542 4.740 -0.000 0.000 0.256 143 N C -1.842 173.723 175.510 0.091 0.000 1.031 143 N CA 0.778 53.890 53.050 0.103 0.000 0.730 143 N CB -0.489 38.062 38.487 0.106 0.000 0.894 143 N HN 0.660 nan 8.380 nan 0.000 0.544 144 L N 0.873 122.093 121.223 -0.005 0.000 2.543 144 L HA 0.458 4.798 4.340 -0.000 0.000 0.265 144 L C -0.496 176.178 176.870 -0.327 0.000 0.945 144 L CA -0.487 54.269 54.840 -0.141 0.000 0.869 144 L CB 1.815 43.818 42.059 -0.094 0.000 1.294 144 L HN 0.337 nan 8.230 nan 0.000 0.405 145 Q N 2.542 121.936 119.800 -0.677 0.000 2.266 145 Q HA 0.490 4.830 4.340 -0.000 0.000 0.261 145 Q C -1.935 173.659 176.000 -0.677 0.000 0.985 145 Q CA -0.221 55.022 55.803 -0.933 0.000 0.873 145 Q CB 1.630 29.194 28.738 -1.958 0.000 1.306 145 Q HN 0.496 nan 8.270 nan 0.000 0.447 146 Y N 3.146 123.000 120.300 -0.744 0.000 2.393 146 Y HA 0.596 5.146 4.550 -0.000 0.000 0.341 146 Y C -1.838 173.606 175.900 -0.760 0.000 0.988 146 Y CA -0.714 57.055 58.100 -0.550 0.000 1.078 146 Y CB 1.075 39.367 38.460 -0.281 0.000 1.203 146 Y HN 0.675 nan 8.280 nan 0.000 0.453 147 Y N 3.081 122.697 120.300 -1.140 0.000 2.457 147 Y HA 0.293 4.843 4.550 -0.000 0.000 0.343 147 Y C -0.587 174.691 175.900 -1.037 0.000 0.994 147 Y CA -1.486 56.106 58.100 -0.845 0.000 1.031 147 Y CB 1.397 39.539 38.460 -0.531 0.000 1.246 147 Y HN 0.549 nan 8.280 nan 0.000 0.449 148 D N 2.774 122.931 120.400 -0.405 0.000 2.350 148 D HA 0.358 4.997 4.640 -0.000 0.000 0.249 148 D C -0.492 175.724 176.300 -0.140 0.000 1.119 148 D CA 0.411 54.288 54.000 -0.204 0.000 0.886 148 D CB 0.960 41.802 40.800 0.069 0.000 1.195 148 D HN 0.233 nan 8.370 nan 0.000 0.437 149 I N 0.704 121.204 120.570 -0.117 0.000 2.828 149 I HA 0.256 4.426 4.170 -0.000 0.000 0.302 149 I C -0.249 175.940 176.117 0.119 0.000 1.101 149 I CA -0.644 60.629 61.300 -0.044 0.000 1.031 149 I CB 1.946 39.816 38.000 -0.216 0.000 1.231 149 I HN 0.179 nan 8.210 nan 0.000 0.427 150 S N 3.151 119.001 115.700 0.250 0.000 2.746 150 S HA 0.589 5.059 4.470 -0.000 0.000 0.273 150 S C 0.648 175.406 174.600 0.264 0.000 1.172 150 S CA -0.045 58.294 58.200 0.233 0.000 1.116 150 S CB 1.106 64.452 63.200 0.243 0.000 1.057 150 S HN 0.734 nan 8.310 nan 0.000 0.483 151 A N 5.164 128.136 122.820 0.254 0.000 1.930 151 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 151 A C 2.103 179.792 177.584 0.176 0.000 1.175 151 A CA 1.036 53.255 52.037 0.303 0.000 0.627 151 A CB -0.281 18.904 19.000 0.310 0.000 0.815 151 A HN 0.678 nan 8.150 nan 0.000 0.443 152 K N 0.453 120.930 120.400 0.129 0.000 2.288 152 K HA -0.047 4.273 4.320 -0.000 0.000 0.201 152 K C 1.745 178.388 176.600 0.071 0.000 1.048 152 K CA 1.415 57.752 56.287 0.082 0.000 0.956 152 K CB -0.172 32.368 32.500 0.067 0.000 0.746 152 K HN 0.663 nan 8.250 nan 0.000 0.461 153 S N -0.222 115.539 115.700 0.102 0.000 2.559 153 S HA 0.099 4.569 4.470 -0.000 0.000 0.226 153 S C 0.274 174.946 174.600 0.121 0.000 1.000 153 S CA -0.375 57.882 58.200 0.096 0.000 0.948 153 S CB 0.106 63.366 63.200 0.099 0.000 0.870 153 S HN 0.145 nan 8.310 nan 0.000 0.497 154 N N 0.048 118.830 118.700 0.138 0.000 2.800 154 N HA -0.201 4.539 4.740 -0.000 0.000 0.250 154 N C -0.566 175.103 175.510 0.265 0.000 1.078 154 N CA 0.932 54.071 53.050 0.148 0.000 0.804 154 N CB -2.070 36.437 38.487 0.033 0.000 1.135 154 N HN 0.709 nan 8.380 nan 0.000 0.565 155 Y N 2.501 122.894 120.300 0.156 0.000 2.537 155 Y HA 0.206 4.756 4.550 -0.000 0.000 0.339 155 Y C 0.860 176.856 175.900 0.159 0.000 1.066 155 Y CA -0.055 58.128 58.100 0.139 0.000 1.357 155 Y CB 0.001 38.526 38.460 0.108 0.000 1.175 155 Y HN 0.151 nan 8.280 nan 0.000 0.525 156 N N 4.284 122.764 118.700 -0.366 0.000 2.776 156 N HA -0.304 4.436 4.740 -0.000 0.000 0.249 156 N C 0.429 175.902 175.510 -0.062 0.000 1.111 156 N CA 1.192 54.011 53.050 -0.385 0.000 0.711 156 N CB -1.969 36.106 38.487 -0.685 0.000 1.065 156 N HN 0.796 nan 8.380 nan 0.000 0.556 157 F N 1.845 121.816 119.950 0.035 0.000 2.134 157 F HA -0.144 4.382 4.527 -0.000 0.000 0.299 157 F C 2.358 178.335 175.800 0.295 0.000 1.097 157 F CA 2.030 60.150 58.000 0.201 0.000 1.264 157 F CB 0.193 39.290 39.000 0.162 0.000 1.001 157 F HN 0.223 nan 8.300 nan 0.000 0.479 158 E N 0.815 121.151 120.200 0.226 0.000 2.274 158 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 158 E C 1.667 178.276 176.600 0.014 0.000 0.996 158 E CA 0.762 57.318 56.400 0.259 0.000 0.840 158 E CB -0.574 29.385 29.700 0.431 0.000 0.772 158 E HN 0.407 nan 8.360 nan 0.000 0.491 159 K N 0.945 121.193 120.400 -0.253 0.000 2.009 159 K HA -0.084 4.235 4.320 -0.000 0.000 0.210 159 K C -0.366 175.900 176.600 -0.557 0.000 1.049 159 K CA 1.529 57.447 56.287 -0.616 0.000 0.929 159 K CB -1.508 30.291 32.500 -1.168 0.000 0.714 159 K HN 0.270 nan 8.250 nan 0.000 0.440 160 P HA -0.118 nan 4.420 nan 0.000 0.216 160 P C 1.455 178.491 177.300 -0.440 0.000 1.153 160 P CA 1.326 64.186 63.100 -0.400 0.000 0.848 160 P CB -0.219 31.114 31.700 -0.612 0.000 0.787 161 F N -0.937 118.825 119.950 -0.313 0.000 2.186 161 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 161 F C 2.324 178.032 175.800 -0.152 0.000 1.090 161 F CA 0.690 58.410 58.000 -0.465 0.000 1.307 161 F CB -1.603 36.871 39.000 -0.877 0.000 1.019 161 F HN -0.167 nan 8.300 nan 0.000 0.489 162 L N -1.003 120.210 121.223 -0.018 0.000 2.056 162 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 162 L C 2.116 178.946 176.870 -0.067 0.000 1.078 162 L CA 1.530 56.213 54.840 -0.262 0.000 0.749 162 L CB -0.959 40.767 42.059 -0.557 0.000 0.901 162 L HN 0.293 nan 8.230 nan 0.000 0.433 163 W N -0.131 121.083 121.300 -0.144 0.000 2.358 163 W HA -0.193 4.467 4.660 -0.000 0.000 0.303 163 W C 2.209 178.696 176.519 -0.052 0.000 1.208 163 W CA 1.986 59.297 57.345 -0.057 0.000 1.274 163 W CB -0.123 29.365 29.460 0.046 0.000 1.138 163 W HN 0.102 nan 8.180 nan 0.000 0.515 164 L N 0.143 121.424 121.223 0.097 0.000 2.093 164 L HA -0.140 4.199 4.340 -0.000 0.000 0.208 164 L C 2.684 179.554 176.870 0.001 0.000 1.085 164 L CA 1.168 55.994 54.840 -0.022 0.000 0.755 164 L CB -1.425 40.630 42.059 -0.006 0.000 0.904 164 L HN 0.051 nan 8.230 nan 0.000 0.435 165 A N 0.440 123.370 122.820 0.183 0.000 1.908 165 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 165 A C 2.396 179.969 177.584 -0.018 0.000 1.181 165 A CA 1.574 53.722 52.037 0.186 0.000 0.627 165 A CB -0.461 18.737 19.000 0.331 0.000 0.818 165 A HN 0.327 nan 8.150 nan 0.000 0.445 166 R N -0.463 119.966 120.500 -0.119 0.000 2.081 166 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 166 R C 2.008 178.154 176.300 -0.257 0.000 1.131 166 R CA 1.371 57.361 56.100 -0.184 0.000 0.960 166 R CB -0.181 29.984 30.300 -0.223 0.000 0.856 166 R HN 0.299 nan 8.270 nan 0.000 0.436 167 K N 0.712 120.875 120.400 -0.396 0.000 2.097 167 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 167 K C 2.093 178.535 176.600 -0.263 0.000 1.050 167 K CA 1.162 57.208 56.287 -0.401 0.000 0.938 167 K CB -0.183 31.962 32.500 -0.591 0.000 0.718 167 K HN 0.243 nan 8.250 nan 0.000 0.442 168 L N 0.071 121.139 121.223 -0.258 0.000 2.162 168 L HA 0.038 4.378 4.340 -0.000 0.000 0.205 168 L C 2.283 179.076 176.870 -0.128 0.000 1.086 168 L CA 0.636 55.307 54.840 -0.280 0.000 0.778 168 L CB -0.220 41.444 42.059 -0.657 0.000 0.928 168 L HN 0.001 nan 8.230 nan 0.000 0.446 169 I N -0.541 119.988 120.570 -0.068 0.000 2.716 169 I HA 0.007 4.176 4.170 -0.000 0.000 0.259 169 I C 1.495 177.599 176.117 -0.021 0.000 1.172 169 I CA 0.881 62.186 61.300 0.008 0.000 1.478 169 I CB -0.212 37.817 38.000 0.049 0.000 1.104 169 I HN 0.449 nan 8.210 nan 0.000 0.439 170 G N 1.305 110.067 108.800 -0.063 0.000 2.131 170 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.223 170 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.223 170 G C -0.209 174.659 174.900 -0.053 0.000 0.990 170 G CA 0.023 45.085 45.100 -0.063 0.000 0.671 170 G HN 0.362 nan 8.290 nan 0.000 0.521 171 D N 0.007 120.374 120.400 -0.055 0.000 2.481 171 D HA 0.538 5.177 4.640 -0.000 0.000 0.246 171 D C -1.091 175.172 176.300 -0.062 0.000 1.109 171 D CA -2.037 51.938 54.000 -0.042 0.000 0.845 171 D CB 2.032 42.822 40.800 -0.017 0.000 1.160 171 D HN 0.033 nan 8.370 nan 0.000 0.534 172 P HA 0.059 nan 4.420 nan 0.000 0.236 172 P C 0.407 177.684 177.300 -0.039 0.000 1.177 172 P CA 0.393 63.459 63.100 -0.057 0.000 0.773 172 P CB 0.520 32.195 31.700 -0.042 0.000 0.878 173 N N -0.649 118.034 118.700 -0.028 0.000 2.230 173 N HA 0.078 4.818 4.740 -0.000 0.000 0.202 173 N C 0.339 175.837 175.510 -0.020 0.000 1.119 173 N CA -0.277 52.762 53.050 -0.019 0.000 0.851 173 N CB 0.073 38.557 38.487 -0.006 0.000 0.990 173 N HN 0.144 nan 8.380 nan 0.000 0.497 174 L N 1.897 123.102 121.223 -0.030 0.000 2.490 174 L HA -0.014 4.326 4.340 -0.000 0.000 0.274 174 L C 0.463 177.300 176.870 -0.055 0.000 1.201 174 L CA 0.893 55.722 54.840 -0.018 0.000 0.869 174 L CB 0.418 42.468 42.059 -0.013 0.000 1.123 174 L HN 0.022 nan 8.230 nan 0.000 0.484 175 E N 2.927 123.116 120.200 -0.018 0.000 2.410 175 E HA 0.402 4.752 4.350 -0.000 0.000 0.269 175 E C -1.395 175.267 176.600 0.104 0.000 0.937 175 E CA -0.658 55.712 56.400 -0.049 0.000 0.793 175 E CB 1.461 31.168 29.700 0.013 0.000 1.314 175 E HN 0.163 nan 8.360 nan 0.000 0.447 176 F N 0.915 120.922 119.950 0.095 0.000 2.408 176 F HA 0.112 4.639 4.527 -0.000 0.000 0.344 176 F C 1.515 177.386 175.800 0.120 0.000 1.112 176 F CA -1.100 56.980 58.000 0.134 0.000 1.096 176 F CB 1.004 40.108 39.000 0.173 0.000 1.129 176 F HN 0.240 nan 8.300 nan 0.000 0.486 177 V N 0.236 120.337 119.914 0.312 0.000 3.235 177 V HA 0.577 4.696 4.120 -0.000 0.000 0.259 177 V C 0.615 176.807 176.094 0.164 0.000 1.133 177 V CA 0.771 63.188 62.300 0.194 0.000 1.128 177 V CB -0.663 31.247 31.823 0.145 0.000 0.757 177 V HN 0.688 nan 8.190 nan 0.000 0.469 178 A N 0.034 122.965 122.820 0.186 0.000 2.587 178 A HA 0.850 5.170 4.320 -0.000 0.000 0.293 178 A C -0.997 176.674 177.584 0.144 0.000 1.087 178 A CA -0.708 51.406 52.037 0.129 0.000 0.692 178 A CB 1.847 20.888 19.000 0.067 0.000 1.291 178 A HN 0.261 nan 8.150 nan 0.000 0.407 179 M N 2.131 121.795 119.600 0.107 0.000 2.264 179 M HA 0.595 5.075 4.480 -0.000 0.000 0.352 179 M C -2.169 174.134 176.300 0.005 0.000 1.173 179 M CA -1.757 53.602 55.300 0.099 0.000 1.075 179 M CB 0.715 33.384 32.600 0.116 0.000 1.621 179 M HN 0.553 nan 8.290 nan 0.000 0.457 180 P HA 0.301 nan 4.420 nan 0.000 0.271 180 P C -1.516 175.639 177.300 -0.240 0.000 1.233 180 P CA -0.500 62.459 63.100 -0.235 0.000 0.789 180 P CB 0.201 31.607 31.700 -0.492 0.000 0.951 181 A N 1.976 124.619 122.820 -0.294 0.000 2.409 181 A HA 0.452 4.771 4.320 -0.000 0.000 0.267 181 A C -0.117 177.286 177.584 -0.301 0.000 1.127 181 A CA -0.317 51.577 52.037 -0.239 0.000 0.795 181 A CB -0.580 18.300 19.000 -0.200 0.000 1.061 181 A HN 0.485 nan 8.150 nan 0.000 0.502 182 L N 2.001 123.078 121.223 -0.243 0.000 2.342 182 L HA 0.620 4.960 4.340 -0.000 0.000 0.271 182 L C 0.799 177.550 176.870 -0.199 0.000 1.008 182 L CA -0.914 53.760 54.840 -0.278 0.000 0.818 182 L CB 1.853 43.736 42.059 -0.293 0.000 1.296 182 L HN 0.795 nan 8.230 nan 0.000 0.427 183 A N 3.221 125.922 122.820 -0.197 0.000 2.546 183 A HA 0.350 4.670 4.320 -0.000 0.000 0.243 183 A C -2.264 175.257 177.584 -0.106 0.000 1.063 183 A CA -0.778 51.181 52.037 -0.129 0.000 0.757 183 A CB -0.770 18.167 19.000 -0.105 0.000 0.991 183 A HN 0.385 nan 8.150 nan 0.000 0.503 184 P HA 0.190 nan 4.420 nan 0.000 0.265 184 P C -2.481 174.798 177.300 -0.035 0.000 1.193 184 P CA -0.867 62.202 63.100 -0.052 0.000 0.765 184 P CB -0.452 31.222 31.700 -0.043 0.000 0.823 185 P HA -0.045 nan 4.420 nan 0.000 0.260 185 P C 0.239 177.540 177.300 0.001 0.000 1.172 185 P CA 0.704 63.803 63.100 0.000 0.000 0.760 185 P CB 0.263 31.971 31.700 0.014 0.000 0.773 186 E N 1.038 121.242 120.200 0.008 0.000 2.452 186 E HA 0.092 4.442 4.350 -0.000 0.000 0.197 186 E C 0.686 177.296 176.600 0.016 0.000 1.022 186 E CA 0.012 56.418 56.400 0.009 0.000 0.890 186 E CB 0.344 30.051 29.700 0.011 0.000 0.918 186 E HN 0.374 nan 8.360 nan 0.000 0.496 187 V N -2.901 117.027 119.914 0.022 0.000 3.141 187 V HA 0.508 4.628 4.120 -0.000 0.000 0.312 187 V C -0.279 175.826 176.094 0.019 0.000 1.157 187 V CA -1.218 61.095 62.300 0.022 0.000 1.041 187 V CB 2.003 33.843 31.823 0.028 0.000 1.071 187 V HN -0.252 nan 8.190 nan 0.000 0.441 188 V N 2.645 122.566 119.914 0.012 0.000 2.333 188 V HA 0.455 4.575 4.120 -0.000 0.000 0.274 188 V C 0.092 176.182 176.094 -0.007 0.000 1.028 188 V CA -0.076 62.225 62.300 0.002 0.000 0.851 188 V CB 0.959 32.780 31.823 -0.003 0.000 1.000 188 V HN 0.933 nan 8.190 nan 0.000 0.456 189 M N 4.997 124.586 119.600 -0.018 0.000 2.084 189 M HA 0.381 4.861 4.480 -0.000 0.000 0.351 189 M C -0.239 176.006 176.300 -0.093 0.000 1.240 189 M CA -0.258 55.003 55.300 -0.065 0.000 1.083 189 M CB 0.645 33.184 32.600 -0.102 0.000 1.593 189 M HN 0.618 nan 8.290 nan 0.000 0.463 190 D N 6.967 127.308 120.400 -0.098 0.000 2.417 190 D HA 0.140 4.780 4.640 -0.000 0.000 0.250 190 D C -1.818 174.398 176.300 -0.141 0.000 1.166 190 D CA -1.467 52.471 54.000 -0.102 0.000 0.881 190 D CB 1.375 42.115 40.800 -0.100 0.000 1.164 190 D HN 0.450 nan 8.370 nan 0.000 0.467 191 P HA 0.029 nan 4.420 nan 0.000 0.241 191 P C 0.531 177.781 177.300 -0.084 0.000 1.191 191 P CA 0.332 63.382 63.100 -0.083 0.000 0.771 191 P CB 0.375 32.053 31.700 -0.037 0.000 0.929 192 A N -0.355 122.403 122.820 -0.104 0.000 1.997 192 A HA 0.081 4.401 4.320 -0.000 0.000 0.212 192 A C 2.230 179.696 177.584 -0.197 0.000 1.178 192 A CA 0.343 52.312 52.037 -0.114 0.000 0.698 192 A CB -1.160 17.783 19.000 -0.096 0.000 0.842 192 A HN 0.071 nan 8.150 nan 0.000 0.458 193 L N -0.504 120.557 121.223 -0.269 0.000 2.005 193 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 193 L C 3.129 179.649 176.870 -0.584 0.000 1.072 193 L CA 1.236 55.758 54.840 -0.530 0.000 0.744 193 L CB -0.586 41.184 42.059 -0.483 0.000 0.895 193 L HN 0.454 nan 8.230 nan 0.000 0.433 194 A N 0.074 122.712 122.820 -0.304 0.000 1.849 194 A HA -0.318 4.002 4.320 -0.000 0.000 0.217 194 A C 2.479 180.075 177.584 0.020 0.000 1.202 194 A CA 2.381 54.339 52.037 -0.132 0.000 0.629 194 A CB -1.156 17.683 19.000 -0.270 0.000 0.834 194 A HN 0.489 nan 8.150 nan 0.000 0.447 195 A N -1.093 121.724 122.820 -0.005 0.000 1.882 195 A HA -0.383 3.936 4.320 -0.000 0.000 0.220 195 A C 2.204 179.821 177.584 0.055 0.000 1.253 195 A CA 2.649 54.709 52.037 0.037 0.000 0.664 195 A CB -1.124 17.874 19.000 -0.003 0.000 0.838 195 A HN 0.708 nan 8.150 nan 0.000 0.460 196 Q N -1.698 118.084 119.800 -0.029 0.000 1.943 196 Q HA -0.293 4.047 4.340 -0.000 0.000 0.213 196 Q C 2.020 178.107 176.000 0.145 0.000 1.017 196 Q CA 2.700 58.499 55.803 -0.007 0.000 0.874 196 Q CB -0.481 28.162 28.738 -0.158 0.000 0.960 196 Q HN 0.718 nan 8.270 nan 0.000 0.417 197 Y N 0.827 121.177 120.300 0.083 0.000 2.029 197 Y HA -0.324 4.225 4.550 -0.000 0.000 0.269 197 Y C 2.360 178.342 175.900 0.137 0.000 1.201 197 Y CA 1.854 60.017 58.100 0.105 0.000 1.115 197 Y CB -1.166 37.353 38.460 0.099 0.000 0.945 197 Y HN 0.372 nan 8.280 nan 0.000 0.497 198 E N -1.200 119.190 120.200 0.317 0.000 2.055 198 E HA -0.308 4.042 4.350 -0.000 0.000 0.209 198 E C 2.350 179.057 176.600 0.178 0.000 1.036 198 E CA 1.720 58.259 56.400 0.232 0.000 0.849 198 E CB -0.475 29.352 29.700 0.210 0.000 0.767 198 E HN 0.511 nan 8.360 nan 0.000 0.461 199 H N 0.468 119.605 119.070 0.112 0.000 2.352 199 H HA -0.156 4.400 4.556 -0.000 0.000 0.299 199 H C 1.528 176.903 175.328 0.079 0.000 1.097 199 H CA 1.878 57.974 56.048 0.080 0.000 1.311 199 H CB 0.060 29.858 29.762 0.060 0.000 1.377 199 H HN 0.176 nan 8.280 nan 0.000 0.504 200 D N 0.715 121.261 120.400 0.242 0.000 2.126 200 D HA -0.172 4.468 4.640 -0.000 0.000 0.190 200 D C 2.619 178.947 176.300 0.047 0.000 1.001 200 D CA 1.022 55.120 54.000 0.164 0.000 0.841 200 D CB -0.540 40.371 40.800 0.185 0.000 0.949 200 D HN 0.366 nan 8.370 nan 0.000 0.446 201 L N 0.607 121.860 121.223 0.050 0.000 2.131 201 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 201 L C 2.265 179.113 176.870 -0.036 0.000 1.092 201 L CA 1.128 55.978 54.840 0.016 0.000 0.759 201 L CB -0.264 41.840 42.059 0.075 0.000 0.903 201 L HN 0.059 nan 8.230 nan 0.000 0.435 202 E N -1.023 119.123 120.200 -0.090 0.000 2.158 202 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 202 E C 2.185 178.687 176.600 -0.163 0.000 0.982 202 E CA 0.829 57.150 56.400 -0.131 0.000 0.823 202 E CB 0.040 29.640 29.700 -0.167 0.000 0.766 202 E HN 0.228 nan 8.360 nan 0.000 0.468 203 V N 0.480 120.258 119.914 -0.226 0.000 3.129 203 V HA 0.002 4.121 4.120 -0.000 0.000 0.259 203 V C 1.795 177.868 176.094 -0.035 0.000 1.116 203 V CA 1.325 63.550 62.300 -0.125 0.000 1.127 203 V CB 0.186 31.962 31.823 -0.079 0.000 0.742 203 V HN 0.274 nan 8.190 nan 0.000 0.474 204 A N -1.341 121.460 122.820 -0.031 0.000 2.030 204 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 204 A C 2.021 179.592 177.584 -0.021 0.000 1.164 204 A CA 1.119 53.147 52.037 -0.015 0.000 0.697 204 A CB -0.300 18.691 19.000 -0.015 0.000 0.827 204 A HN 0.584 nan 8.150 nan 0.000 0.457 205 Q N 0.800 120.580 119.800 -0.034 0.000 1.935 205 Q HA -0.172 4.168 4.340 -0.000 0.000 0.212 205 Q C 1.385 177.370 176.000 -0.025 0.000 1.008 205 Q CA 2.364 58.146 55.803 -0.035 0.000 0.868 205 Q CB -0.712 27.999 28.738 -0.045 0.000 0.946 205 Q HN 0.670 nan 8.270 nan 0.000 0.418 206 T N 0.000 114.540 114.554 -0.024 0.000 3.816 206 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 206 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 206 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 206 T HN 0.000 nan 8.240 nan 0.000 0.658