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 2pqq_1_C DATA FIRST_RESID 2 DATA SEQUENCE DDVLRRNPLF AALDDEQSAE LRASXSEVTL ARGDTLFHEG DPGDRLYVVT DATA SEQUENCE EGKVKLHRTS PDGRENXLAV VGPSELIGEL SLFDPGPRTA TGTALTEVKL DATA SEQUENCE LALGHGDLQP WLNVRPEVAT ALLRAVARRL RKTNDAXXXX XXSDG 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.314 176.300 0.024 0.000 2.045 2 D CA 0.000 54.012 54.000 0.020 0.000 0.868 2 D CB 0.000 40.813 40.800 0.022 0.000 0.688 3 D N 0.205 120.621 120.400 0.027 0.000 2.479 3 D HA -0.012 4.628 4.640 0.000 0.000 0.257 3 D C 1.326 177.649 176.300 0.038 0.000 1.230 3 D CA 0.254 54.271 54.000 0.029 0.000 0.912 3 D CB 0.830 41.649 40.800 0.031 0.000 1.130 3 D HN 0.291 nan 8.370 nan 0.000 0.515 4 V N 5.377 125.310 119.914 0.032 0.000 2.453 4 V HA -0.234 3.886 4.120 0.000 0.000 0.252 4 V C 2.088 178.220 176.094 0.063 0.000 1.068 4 V CA 1.598 63.921 62.300 0.040 0.000 1.070 4 V CB -0.194 31.646 31.823 0.028 0.000 0.664 4 V HN 0.639 nan 8.190 nan 0.000 0.461 5 L N -0.910 120.348 121.223 0.059 0.000 2.418 5 L HA 0.062 4.402 4.340 0.000 0.000 0.218 5 L C 2.290 179.272 176.870 0.186 0.000 1.125 5 L CA 0.851 55.750 54.840 0.099 0.000 0.835 5 L CB -0.312 41.743 42.059 -0.005 0.000 0.953 5 L HN 0.202 nan 8.230 nan 0.000 0.454 6 R N -0.413 120.168 120.500 0.134 0.000 2.468 6 R HA 0.128 4.468 4.340 0.000 0.000 0.280 6 R C 0.794 177.165 176.300 0.119 0.000 0.963 6 R CA -0.126 56.067 56.100 0.155 0.000 1.083 6 R CB 0.407 30.777 30.300 0.116 0.000 1.200 6 R HN 0.103 nan 8.270 nan 0.000 0.541 7 R N 1.339 121.899 120.500 0.101 0.000 3.081 7 R HA 0.062 4.402 4.340 0.000 0.000 0.280 7 R C -0.760 175.579 176.300 0.065 0.000 1.372 7 R CA -0.112 56.031 56.100 0.071 0.000 1.242 7 R CB -0.175 30.159 30.300 0.056 0.000 1.316 7 R HN 0.290 nan 8.270 nan 0.000 0.585 8 N N -3.416 115.328 118.700 0.073 0.000 2.329 8 N HA 0.327 5.067 4.740 0.000 0.000 0.282 8 N C -2.579 172.943 175.510 0.020 0.000 1.198 8 N CA -1.778 51.295 53.050 0.038 0.000 0.790 8 N CB 1.831 40.334 38.487 0.026 0.000 1.579 8 N HN -0.345 nan 8.380 nan 0.000 0.475 9 P HA -0.032 nan 4.420 nan 0.000 0.226 9 P C 1.104 178.386 177.300 -0.029 0.000 1.153 9 P CA 0.188 63.286 63.100 -0.004 0.000 0.777 9 P CB 0.241 31.938 31.700 -0.004 0.000 0.794 10 L N -1.466 119.685 121.223 -0.119 0.000 2.044 10 L HA 0.002 4.342 4.340 0.000 0.000 0.205 10 L C 1.546 178.321 176.870 -0.157 0.000 1.075 10 L CA 2.037 56.736 54.840 -0.236 0.000 0.747 10 L CB -0.964 40.781 42.059 -0.523 0.000 0.903 10 L HN -0.160 nan 8.230 nan 0.000 0.435 11 F N -0.729 119.292 119.950 0.118 0.000 2.695 11 F HA 0.405 4.933 4.527 0.000 0.000 0.303 11 F C 2.165 178.020 175.800 0.091 0.000 1.091 11 F CA 0.018 58.093 58.000 0.124 0.000 1.300 11 F CB -1.412 37.659 39.000 0.118 0.000 1.071 11 F HN 0.094 nan 8.300 nan 0.000 0.578 12 A N 0.671 123.611 122.820 0.201 0.000 1.958 12 A HA -0.181 4.139 4.320 0.000 0.000 0.221 12 A C 2.371 180.028 177.584 0.122 0.000 1.178 12 A CA 2.135 54.253 52.037 0.135 0.000 0.642 12 A CB -0.977 18.073 19.000 0.082 0.000 0.816 12 A HN 0.288 nan 8.150 nan 0.000 0.453 13 A N -1.640 121.255 122.820 0.124 0.000 2.251 13 A HA 0.455 4.775 4.320 0.000 0.000 0.209 13 A C 0.546 178.192 177.584 0.102 0.000 1.187 13 A CA -0.124 51.969 52.037 0.094 0.000 0.823 13 A CB -0.299 18.745 19.000 0.074 0.000 0.846 13 A HN 0.333 nan 8.150 nan 0.000 0.486 14 L N 1.872 123.181 121.223 0.144 0.000 2.456 14 L HA 0.191 4.531 4.340 0.000 0.000 0.272 14 L C 0.561 177.484 176.870 0.088 0.000 1.189 14 L CA -0.136 54.781 54.840 0.128 0.000 0.846 14 L CB 0.249 42.409 42.059 0.169 0.000 1.111 14 L HN 0.510 nan 8.230 nan 0.000 0.475 15 D N 0.526 120.966 120.400 0.067 0.000 2.414 15 D HA 0.044 4.684 4.640 0.000 0.000 0.259 15 D C 0.552 176.880 176.300 0.046 0.000 1.269 15 D CA -0.362 53.668 54.000 0.049 0.000 1.028 15 D CB 0.386 41.208 40.800 0.036 0.000 1.093 15 D HN 0.438 nan 8.370 nan 0.000 0.545 16 D N -1.027 119.394 120.400 0.034 0.000 2.116 16 D HA -0.174 4.466 4.640 0.000 0.000 0.193 16 D C 1.603 177.918 176.300 0.026 0.000 0.998 16 D CA 1.503 55.520 54.000 0.027 0.000 0.836 16 D CB -0.142 40.671 40.800 0.021 0.000 0.951 16 D HN 0.626 nan 8.370 nan 0.000 0.449 17 E N 0.518 120.735 120.200 0.029 0.000 2.112 17 E HA -0.095 4.255 4.350 0.000 0.000 0.190 17 E C 1.939 178.568 176.600 0.048 0.000 0.979 17 E CA 0.930 57.348 56.400 0.031 0.000 0.814 17 E CB -0.069 29.647 29.700 0.027 0.000 0.762 17 E HN 0.267 nan 8.360 nan 0.000 0.460 18 Q N -0.347 119.490 119.800 0.063 0.000 2.124 18 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 18 Q C 2.242 178.304 176.000 0.104 0.000 0.977 18 Q CA 1.567 57.434 55.803 0.108 0.000 0.850 18 Q CB -0.234 28.569 28.738 0.108 0.000 0.901 18 Q HN 0.225 nan 8.270 nan 0.000 0.429 19 S N 0.107 115.837 115.700 0.049 0.000 2.368 19 S HA -0.142 4.328 4.470 0.000 0.000 0.224 19 S C 1.995 176.568 174.600 -0.045 0.000 1.029 19 S CA 1.031 59.224 58.200 -0.012 0.000 0.988 19 S CB -0.200 63.000 63.200 -0.000 0.000 0.838 19 S HN 0.451 nan 8.310 nan 0.000 0.462 20 A N 1.112 123.923 122.820 -0.014 0.000 1.902 20 A HA -0.104 4.216 4.320 0.000 0.000 0.217 20 A C 2.009 179.572 177.584 -0.034 0.000 1.181 20 A CA 1.728 53.750 52.037 -0.024 0.000 0.623 20 A CB -0.727 18.270 19.000 -0.005 0.000 0.818 20 A HN 0.719 nan 8.150 nan 0.000 0.443 21 E N -0.820 119.383 120.200 0.005 0.000 2.152 21 E HA -0.119 4.231 4.350 0.000 0.000 0.192 21 E C 1.926 178.488 176.600 -0.063 0.000 0.983 21 E CA 0.923 57.337 56.400 0.023 0.000 0.818 21 E CB -0.213 29.556 29.700 0.114 0.000 0.758 21 E HN 0.530 nan 8.360 nan 0.000 0.467 22 L N 1.616 122.766 121.223 -0.122 0.000 2.046 22 L HA -0.180 4.160 4.340 0.000 0.000 0.208 22 L C 2.351 178.946 176.870 -0.457 0.000 1.077 22 L CA 1.820 56.342 54.840 -0.530 0.000 0.747 22 L CB -0.364 41.351 42.059 -0.573 0.000 0.896 22 L HN -0.079 nan 8.230 nan 0.000 0.432 23 R N -0.279 120.056 120.500 -0.274 0.000 2.073 23 R HA -0.132 4.208 4.340 0.000 0.000 0.234 23 R C 2.105 178.301 176.300 -0.173 0.000 1.134 23 R CA 1.414 57.388 56.100 -0.210 0.000 0.952 23 R CB -0.503 29.718 30.300 -0.131 0.000 0.850 23 R HN 0.503 nan 8.270 nan 0.000 0.433 24 A N 0.498 123.236 122.820 -0.137 0.000 2.070 24 A HA -0.023 4.297 4.320 0.000 0.000 0.220 24 A C 1.054 178.561 177.584 -0.129 0.000 1.159 24 A CA 1.133 53.108 52.037 -0.103 0.000 0.656 24 A CB -0.144 18.819 19.000 -0.063 0.000 0.800 24 A HN 0.386 nan 8.150 nan 0.000 0.453 28 E N 2.163 122.358 120.200 -0.009 0.000 2.338 28 E HA 0.465 4.815 4.350 0.000 0.000 0.272 28 E C -1.118 175.503 176.600 0.034 0.000 1.029 28 E CA -0.159 56.248 56.400 0.012 0.000 0.872 28 E CB 1.069 30.769 29.700 0.000 0.000 1.015 28 E HN 0.442 nan 8.360 nan 0.000 0.417 29 V N 3.856 123.803 119.914 0.056 0.000 2.531 29 V HA 0.294 4.414 4.120 0.000 0.000 0.301 29 V C -0.213 175.897 176.094 0.027 0.000 1.034 29 V CA -0.785 61.552 62.300 0.060 0.000 0.865 29 V CB 2.062 33.961 31.823 0.125 0.000 0.995 29 V HN 0.661 nan 8.190 nan 0.000 0.424 30 T N 6.460 121.021 114.554 0.011 0.000 2.797 30 T HA 0.717 5.068 4.350 0.000 0.000 0.279 30 T C -0.465 174.225 174.700 -0.017 0.000 0.991 30 T CA -0.346 61.751 62.100 -0.005 0.000 0.979 30 T CB 0.987 69.852 68.868 -0.004 0.000 0.943 30 T HN 0.380 nan 8.240 nan 0.000 0.444 31 L N 2.178 123.381 121.223 -0.033 0.000 2.346 31 L HA 0.781 5.121 4.340 0.000 0.000 0.274 31 L C 0.484 177.331 176.870 -0.039 0.000 1.007 31 L CA -1.357 53.455 54.840 -0.046 0.000 0.818 31 L CB 1.597 43.609 42.059 -0.079 0.000 1.284 31 L HN 0.669 nan 8.230 nan 0.000 0.424 32 A N 2.715 125.515 122.820 -0.034 0.000 2.287 32 A HA 0.392 4.712 4.320 0.000 0.000 0.273 32 A C 0.163 177.724 177.584 -0.038 0.000 1.091 32 A CA -0.434 51.585 52.037 -0.030 0.000 0.817 32 A CB 0.424 19.410 19.000 -0.023 0.000 1.069 32 A HN 0.848 nan 8.150 nan 0.000 0.492 33 R N -0.081 120.398 120.500 -0.034 0.000 2.538 33 R HA 0.290 4.630 4.340 0.000 0.000 0.282 33 R C 1.238 177.515 176.300 -0.038 0.000 1.009 33 R CA 1.564 57.642 56.100 -0.038 0.000 1.063 33 R CB -0.235 30.047 30.300 -0.031 0.000 0.945 33 R HN 1.658 nan 8.270 nan 0.000 0.414 34 G N 3.120 111.892 108.800 -0.046 0.000 2.234 34 G HA2 -0.245 3.715 3.960 0.000 0.000 0.235 34 G HA3 -0.245 3.715 3.960 0.000 0.000 0.235 34 G C -0.286 174.584 174.900 -0.049 0.000 0.997 34 G CA 0.165 45.239 45.100 -0.043 0.000 0.623 34 G HN 0.668 nan 8.290 nan 0.000 0.514 35 D N 1.264 121.629 120.400 -0.057 0.000 2.443 35 D HA 0.456 5.096 4.640 0.000 0.000 0.239 35 D C 0.871 177.102 176.300 -0.115 0.000 1.136 35 D CA 1.276 55.234 54.000 -0.069 0.000 0.879 35 D CB 1.214 41.974 40.800 -0.066 0.000 1.195 35 D HN 0.333 nan 8.370 nan 0.000 0.443 36 T N 1.153 115.623 114.554 -0.141 0.000 2.767 36 T HA 0.210 4.560 4.350 0.000 0.000 0.288 36 T C 0.950 175.492 174.700 -0.263 0.000 0.963 36 T CA -0.838 61.111 62.100 -0.252 0.000 1.019 36 T CB 0.722 69.359 68.868 -0.385 0.000 0.923 36 T HN 0.221 nan 8.240 nan 0.000 0.468 37 L N 5.023 126.017 121.223 -0.382 0.000 2.072 37 L HA 0.375 4.715 4.340 0.000 0.000 0.205 37 L C 0.048 176.781 176.870 -0.228 0.000 1.079 37 L CA 1.485 56.088 54.840 -0.396 0.000 0.752 37 L CB -0.418 41.239 42.059 -0.671 0.000 0.906 37 L HN 0.868 nan 8.230 nan 0.000 0.436 38 F N -3.991 115.843 119.950 -0.194 0.000 2.719 38 F HA 0.467 4.994 4.527 0.000 0.000 0.309 38 F C -0.715 174.959 175.800 -0.210 0.000 1.138 38 F CA -1.381 56.545 58.000 -0.124 0.000 0.943 38 F CB 0.397 39.382 39.000 -0.024 0.000 1.304 38 F HN -0.220 nan 8.300 nan 0.000 0.445 39 H N 0.337 119.550 119.070 0.238 0.000 2.472 39 H HA 0.280 4.836 4.556 0.000 0.000 0.335 39 H C -0.563 174.863 175.328 0.163 0.000 1.136 39 H CA -0.579 55.543 56.048 0.123 0.000 1.264 39 H CB 1.472 31.275 29.762 0.068 0.000 1.486 39 H HN 0.768 nan 8.280 nan 0.000 0.517 40 E N 1.609 121.933 120.200 0.207 0.000 2.529 40 E HA 0.033 4.384 4.350 0.000 0.000 0.259 40 E C 0.662 177.327 176.600 0.108 0.000 0.966 40 E CA 0.962 57.441 56.400 0.132 0.000 0.937 40 E CB 0.023 29.766 29.700 0.072 0.000 0.923 40 E HN 0.956 nan 8.360 nan 0.000 0.468 41 G N 3.984 112.821 108.800 0.062 0.000 2.213 41 G HA2 -0.226 3.734 3.960 0.000 0.000 0.236 41 G HA3 -0.226 3.734 3.960 0.000 0.000 0.236 41 G C -0.134 174.782 174.900 0.027 0.000 0.991 41 G CA 0.112 45.232 45.100 0.033 0.000 0.629 41 G HN 0.661 nan 8.290 nan 0.000 0.517 42 D N 2.310 122.743 120.400 0.056 0.000 2.400 42 D HA 0.438 5.078 4.640 0.000 0.000 0.238 42 D C -2.008 174.278 176.300 -0.023 0.000 1.157 42 D CA -0.819 53.207 54.000 0.043 0.000 0.889 42 D CB 0.510 41.374 40.800 0.106 0.000 1.199 42 D HN 0.148 nan 8.370 nan 0.000 0.436 43 P HA 0.205 nan 4.420 nan 0.000 0.268 43 P C -0.248 176.999 177.300 -0.089 0.000 1.204 43 P CA -0.129 62.943 63.100 -0.046 0.000 0.768 43 P CB 0.630 32.317 31.700 -0.022 0.000 0.842 44 G N 2.071 110.795 108.800 -0.126 0.000 2.574 44 G HA2 0.493 4.453 3.960 0.000 0.000 0.306 44 G HA3 0.493 4.453 3.960 0.000 0.000 0.306 44 G C -0.543 174.272 174.900 -0.140 0.000 1.334 44 G CA -0.423 44.564 45.100 -0.188 0.000 0.954 44 G HN 0.554 nan 8.290 nan 0.000 0.500 45 D N 1.171 121.499 120.400 -0.120 0.000 2.740 45 D HA 0.092 4.732 4.640 0.000 0.000 0.305 45 D C 0.139 176.383 176.300 -0.094 0.000 1.583 45 D CA -0.445 53.502 54.000 -0.089 0.000 0.790 45 D CB 0.174 40.952 40.800 -0.037 0.000 1.187 45 D HN 0.386 nan 8.370 nan 0.000 0.447 46 R N 0.598 121.000 120.500 -0.163 0.000 2.564 46 R HA 0.510 4.850 4.340 0.000 0.000 0.284 46 R C -1.476 174.621 176.300 -0.339 0.000 1.031 46 R CA -0.775 55.158 56.100 -0.278 0.000 0.904 46 R CB 2.197 32.289 30.300 -0.346 0.000 1.199 46 R HN 0.170 nan 8.270 nan 0.000 0.443 47 L N 3.884 124.901 121.223 -0.342 0.000 2.343 47 L HA 0.573 4.913 4.340 0.000 0.000 0.275 47 L C -1.544 175.110 176.870 -0.360 0.000 1.056 47 L CA -0.475 54.229 54.840 -0.227 0.000 0.804 47 L CB 0.802 42.771 42.059 -0.151 0.000 1.203 47 L HN 0.658 nan 8.230 nan 0.000 0.440 48 Y N 2.659 122.988 120.300 0.048 0.000 2.499 48 Y HA 0.588 5.138 4.550 0.000 0.000 0.347 48 Y C -0.388 175.548 175.900 0.060 0.000 0.987 48 Y CA -0.968 57.164 58.100 0.054 0.000 1.044 48 Y CB 2.208 40.709 38.460 0.069 0.000 1.245 48 Y HN 0.204 nan 8.280 nan 0.000 0.461 49 V N 3.394 123.437 119.914 0.216 0.000 2.384 49 V HA 0.297 4.417 4.120 0.000 0.000 0.287 49 V C -0.314 175.854 176.094 0.123 0.000 1.020 49 V CA -1.050 61.342 62.300 0.154 0.000 0.850 49 V CB 1.303 33.205 31.823 0.131 0.000 0.987 49 V HN 0.567 nan 8.190 nan 0.000 0.436 50 V N 4.867 124.834 119.914 0.089 0.000 2.585 50 V HA 0.130 4.250 4.120 0.000 0.000 0.296 50 V C 1.456 177.574 176.094 0.040 0.000 1.035 50 V CA 1.042 63.371 62.300 0.047 0.000 1.084 50 V CB 1.116 32.950 31.823 0.019 0.000 0.953 50 V HN 1.116 nan 8.190 nan 0.000 0.483 51 T N 0.454 115.025 114.554 0.027 0.000 2.969 51 T HA 0.251 4.602 4.350 0.000 0.000 0.250 51 T C 0.250 174.956 174.700 0.010 0.000 1.021 51 T CA 0.230 62.342 62.100 0.020 0.000 1.003 51 T CB 0.171 69.049 68.868 0.017 0.000 1.040 51 T HN 0.822 nan 8.240 nan 0.000 0.492 52 E N -0.103 120.099 120.200 0.003 0.000 2.375 52 E HA 0.553 4.903 4.350 0.000 0.000 0.280 52 E C 0.049 176.642 176.600 -0.012 0.000 0.972 52 E CA -0.916 55.482 56.400 -0.003 0.000 0.782 52 E CB 1.246 30.943 29.700 -0.004 0.000 1.229 52 E HN 0.495 nan 8.360 nan 0.000 0.439 53 G N 1.652 110.444 108.800 -0.014 0.000 2.698 53 G HA2 -0.118 3.842 3.960 0.000 0.000 0.225 53 G HA3 -0.118 3.842 3.960 0.000 0.000 0.225 53 G C -1.184 173.701 174.900 -0.025 0.000 1.345 53 G CA -0.396 44.691 45.100 -0.022 0.000 0.871 53 G HN 0.573 nan 8.290 nan 0.000 0.540 54 K N -0.877 119.502 120.400 -0.034 0.000 2.427 54 K HA 0.626 4.946 4.320 0.000 0.000 0.252 54 K C -1.005 175.562 176.600 -0.056 0.000 0.931 54 K CA -0.860 55.405 56.287 -0.037 0.000 0.793 54 K CB 3.007 35.490 32.500 -0.028 0.000 1.211 54 K HN 0.477 nan 8.250 nan 0.000 0.426 55 V N 2.827 122.701 119.914 -0.065 0.000 2.409 55 V HA 0.259 4.379 4.120 0.000 0.000 0.291 55 V C -0.160 175.893 176.094 -0.069 0.000 1.020 55 V CA -0.834 61.408 62.300 -0.097 0.000 0.848 55 V CB 1.529 33.262 31.823 -0.151 0.000 0.990 55 V HN 0.605 nan 8.190 nan 0.000 0.430 56 K N 5.504 125.875 120.400 -0.048 0.000 2.227 56 K HA 0.532 4.852 4.320 0.000 0.000 0.280 56 K C -1.077 175.548 176.600 0.040 0.000 1.041 56 K CA -0.498 55.794 56.287 0.008 0.000 0.905 56 K CB 0.761 33.275 32.500 0.022 0.000 1.068 56 K HN 0.598 nan 8.250 nan 0.000 0.470 57 L N 5.917 127.155 121.223 0.025 0.000 2.275 57 L HA 0.361 4.701 4.340 0.000 0.000 0.288 57 L C -0.318 176.603 176.870 0.084 0.000 1.046 57 L CA -0.779 54.056 54.840 -0.009 0.000 0.805 57 L CB 0.773 42.829 42.059 -0.005 0.000 1.193 57 L HN 0.806 nan 8.230 nan 0.000 0.426 58 H N 1.183 120.236 119.070 -0.027 0.000 2.895 58 H HA 0.759 5.315 4.556 0.000 0.000 0.373 58 H C -1.088 174.249 175.328 0.016 0.000 1.174 58 H CA -1.169 54.874 56.048 -0.008 0.000 1.144 58 H CB 1.704 31.453 29.762 -0.020 0.000 1.793 58 H HN 0.450 nan 8.280 nan 0.000 0.551 59 R N 1.203 121.768 120.500 0.108 0.000 2.621 59 R HA 0.364 4.704 4.340 0.000 0.000 0.292 59 R C -1.014 175.342 176.300 0.093 0.000 0.969 59 R CA -0.794 55.344 56.100 0.064 0.000 0.887 59 R CB 1.810 32.139 30.300 0.048 0.000 1.180 59 R HN 0.844 nan 8.270 nan 0.000 0.450 60 T N 2.607 117.209 114.554 0.081 0.000 2.784 60 T HA 0.057 4.407 4.350 0.000 0.000 0.291 60 T C 0.075 174.805 174.700 0.050 0.000 0.942 60 T CA 0.341 62.484 62.100 0.072 0.000 1.161 60 T CB 0.649 69.555 68.868 0.063 0.000 0.885 60 T HN 0.462 nan 8.240 nan 0.000 0.534 61 S N 5.057 120.783 115.700 0.045 0.000 2.592 61 S HA 0.155 4.625 4.470 0.000 0.000 0.271 61 S C -1.061 173.554 174.600 0.026 0.000 1.326 61 S CA -1.297 56.922 58.200 0.032 0.000 1.024 61 S CB 0.910 64.126 63.200 0.027 0.000 0.921 61 S HN 0.479 nan 8.310 nan 0.000 0.527 62 P HA -0.145 nan 4.420 nan 0.000 0.220 62 P C 0.773 178.082 177.300 0.015 0.000 1.144 62 P CA 1.019 64.129 63.100 0.017 0.000 0.800 62 P CB -0.009 31.700 31.700 0.014 0.000 0.772 63 D N -2.589 117.819 120.400 0.015 0.000 2.350 63 D HA 0.071 4.711 4.640 0.000 0.000 0.213 63 D C 1.447 177.756 176.300 0.014 0.000 1.031 63 D CA 0.824 54.832 54.000 0.012 0.000 0.861 63 D CB -0.535 40.271 40.800 0.010 0.000 0.926 63 D HN 0.233 nan 8.370 nan 0.000 0.520 64 G N 0.638 109.450 108.800 0.019 0.000 2.176 64 G HA2 -0.281 3.679 3.960 0.000 0.000 0.232 64 G HA3 -0.281 3.679 3.960 0.000 0.000 0.232 64 G C 0.310 175.223 174.900 0.023 0.000 0.986 64 G CA -0.172 44.941 45.100 0.022 0.000 0.643 64 G HN 0.412 nan 8.290 nan 0.000 0.522 65 R N 0.742 121.253 120.500 0.019 0.000 2.582 65 R HA 0.478 4.818 4.340 0.000 0.000 0.271 65 R C 0.037 176.354 176.300 0.028 0.000 1.078 65 R CA -0.470 55.638 56.100 0.014 0.000 1.127 65 R CB 0.503 30.807 30.300 0.006 0.000 1.038 65 R HN 0.151 nan 8.270 nan 0.000 0.500 66 E N 1.561 121.774 120.200 0.022 0.000 2.338 66 E HA 0.041 4.391 4.350 0.000 0.000 0.272 66 E C -0.467 176.154 176.600 0.035 0.000 1.029 66 E CA -0.071 56.360 56.400 0.052 0.000 0.872 66 E CB 1.095 30.803 29.700 0.014 0.000 1.015 66 E HN 0.384 nan 8.360 nan 0.000 0.417 70 A N -0.722 122.117 122.820 0.032 0.000 2.599 70 A HA 0.754 5.074 4.320 0.000 0.000 0.294 70 A C -1.747 175.846 177.584 0.016 0.000 1.055 70 A CA -0.399 51.651 52.037 0.023 0.000 0.683 70 A CB 1.503 20.517 19.000 0.024 0.000 1.278 70 A HN -0.131 nan 8.150 nan 0.000 0.412 71 V N 1.340 121.259 119.914 0.008 0.000 2.409 71 V HA 0.535 4.656 4.120 0.000 0.000 0.291 71 V C -0.440 175.652 176.094 -0.002 0.000 1.020 71 V CA -0.545 61.754 62.300 -0.002 0.000 0.848 71 V CB 1.494 33.313 31.823 -0.006 0.000 0.990 71 V HN 0.725 nan 8.190 nan 0.000 0.430 72 V N 4.547 124.454 119.914 -0.011 0.000 2.370 72 V HA 0.776 4.896 4.120 0.000 0.000 0.283 72 V C 0.751 176.840 176.094 -0.009 0.000 1.023 72 V CA -0.066 62.231 62.300 -0.004 0.000 0.857 72 V CB 1.296 33.118 31.823 -0.002 0.000 0.985 72 V HN 0.945 nan 8.190 nan 0.000 0.443 73 G N 5.031 113.832 108.800 0.001 0.000 2.705 73 G HA2 0.683 4.643 3.960 0.000 0.000 0.299 73 G HA3 0.683 4.643 3.960 0.000 0.000 0.299 73 G C -3.031 171.875 174.900 0.010 0.000 1.315 73 G CA -1.997 43.103 45.100 0.001 0.000 1.045 73 G HN 0.519 nan 8.290 nan 0.000 0.517 74 P HA 0.065 nan 4.420 nan 0.000 0.264 74 P C 0.597 177.913 177.300 0.027 0.000 1.183 74 P CA 1.581 64.691 63.100 0.018 0.000 0.763 74 P CB 1.240 32.947 31.700 0.012 0.000 0.807 75 S N 0.002 115.725 115.700 0.038 0.000 2.596 75 S HA -0.225 4.245 4.470 0.000 0.000 0.260 75 S C 0.117 174.751 174.600 0.057 0.000 1.282 75 S CA 0.909 59.139 58.200 0.050 0.000 1.357 75 S CB -2.303 60.923 63.200 0.043 0.000 1.674 75 S HN 0.561 nan 8.310 nan 0.000 0.641 76 E N 1.002 121.231 120.200 0.049 0.000 2.250 76 E HA 0.734 5.084 4.350 0.000 0.000 0.269 76 E C -0.125 176.515 176.600 0.068 0.000 1.018 76 E CA -0.808 55.622 56.400 0.050 0.000 0.873 76 E CB 0.973 30.695 29.700 0.036 0.000 1.134 76 E HN 0.410 nan 8.360 nan 0.000 0.403 77 L N 2.251 123.513 121.223 0.065 0.000 2.343 77 L HA 0.503 4.843 4.340 0.000 0.000 0.275 77 L C -0.314 176.619 176.870 0.105 0.000 1.056 77 L CA -0.500 54.390 54.840 0.084 0.000 0.804 77 L CB 0.713 42.797 42.059 0.042 0.000 1.203 77 L HN 0.355 nan 8.230 nan 0.000 0.440 78 I N 1.058 121.732 120.570 0.173 0.000 2.533 78 I HA 0.391 4.561 4.170 0.000 0.000 0.290 78 I C 0.680 176.959 176.117 0.270 0.000 1.056 78 I CA -0.409 61.031 61.300 0.232 0.000 1.057 78 I CB 1.945 40.109 38.000 0.274 0.000 1.240 78 I HN 0.796 nan 8.210 nan 0.000 0.423 79 G N 3.708 112.619 108.800 0.186 0.000 2.160 79 G HA2 -0.275 3.685 3.960 0.000 0.000 0.251 79 G HA3 -0.275 3.685 3.960 0.000 0.000 0.251 79 G C 0.840 175.734 174.900 -0.010 0.000 1.008 79 G CA 0.668 45.813 45.100 0.074 0.000 0.724 79 G HN 0.842 nan 8.290 nan 0.000 0.514 80 E N -0.417 119.784 120.200 0.001 0.000 2.049 80 E HA -0.151 4.199 4.350 0.000 0.000 0.198 80 E C 2.425 178.964 176.600 -0.100 0.000 1.007 80 E CA 1.363 57.727 56.400 -0.060 0.000 0.809 80 E CB -0.189 29.497 29.700 -0.023 0.000 0.749 80 E HN 0.637 nan 8.360 nan 0.000 0.450 81 L N 0.902 122.118 121.223 -0.012 0.000 2.291 81 L HA -0.081 4.260 4.340 0.000 0.000 0.214 81 L C 2.723 179.584 176.870 -0.015 0.000 1.120 81 L CA 0.939 55.812 54.840 0.055 0.000 0.799 81 L CB -0.371 41.734 42.059 0.076 0.000 0.925 81 L HN 0.237 nan 8.230 nan 0.000 0.446 82 S N 0.318 115.968 115.700 -0.083 0.000 2.447 82 S HA -0.193 4.277 4.470 0.000 0.000 0.233 82 S C 1.931 176.437 174.600 -0.156 0.000 1.006 82 S CA 0.696 58.826 58.200 -0.117 0.000 0.957 82 S CB -0.460 62.657 63.200 -0.138 0.000 0.773 82 S HN 0.336 nan 8.310 nan 0.000 0.507 83 L N 0.576 121.645 121.223 -0.257 0.000 2.042 83 L HA 0.053 4.394 4.340 0.000 0.000 0.210 83 L C 1.841 178.593 176.870 -0.196 0.000 1.076 83 L CA 1.895 56.536 54.840 -0.332 0.000 0.749 83 L CB -0.899 40.778 42.059 -0.637 0.000 0.893 83 L HN 0.321 nan 8.230 nan 0.000 0.432 84 F N -1.090 118.914 119.950 0.091 0.000 2.387 84 F HA 0.179 4.706 4.527 0.000 0.000 0.294 84 F C 0.796 176.576 175.800 -0.033 0.000 1.093 84 F CA 0.305 58.362 58.000 0.095 0.000 1.420 84 F CB -0.336 38.702 39.000 0.064 0.000 1.086 84 F HN 0.170 nan 8.300 nan 0.000 0.531 85 D N 0.067 120.501 120.400 0.057 0.000 2.517 85 D HA 0.275 4.915 4.640 0.000 0.000 0.263 85 D C -2.912 173.323 176.300 -0.109 0.000 1.233 85 D CA -2.251 51.727 54.000 -0.037 0.000 0.849 85 D CB 0.768 41.585 40.800 0.027 0.000 1.261 85 D HN -0.173 nan 8.370 nan 0.000 0.516 86 P HA 0.414 nan 4.420 nan 0.000 0.265 86 P C 0.110 177.342 177.300 -0.113 0.000 1.187 86 P CA 0.084 63.080 63.100 -0.174 0.000 0.766 86 P CB 1.200 32.767 31.700 -0.221 0.000 0.820 87 G N 2.083 110.824 108.800 -0.098 0.000 2.495 87 G HA2 0.473 4.433 3.960 0.000 0.000 0.294 87 G HA3 0.473 4.433 3.960 0.000 0.000 0.294 87 G C -3.332 171.520 174.900 -0.079 0.000 1.397 87 G CA -1.031 44.025 45.100 -0.073 0.000 0.790 87 G HN 0.156 nan 8.290 nan 0.000 0.486 88 P HA 0.178 nan 4.420 nan 0.000 0.264 88 P C -0.198 177.052 177.300 -0.083 0.000 1.183 88 P CA -0.196 62.869 63.100 -0.060 0.000 0.763 88 P CB 0.333 32.013 31.700 -0.032 0.000 0.807 89 R N 1.948 122.376 120.500 -0.119 0.000 2.522 89 R HA 0.072 4.413 4.340 0.000 0.000 0.284 89 R C 1.156 177.437 176.300 -0.032 0.000 1.032 89 R CA 0.551 56.561 56.100 -0.149 0.000 1.049 89 R CB -0.679 29.491 30.300 -0.218 0.000 0.956 89 R HN 0.529 nan 8.270 nan 0.000 0.422 90 T N -1.764 112.786 114.554 -0.007 0.000 3.092 90 T HA 0.492 4.843 4.350 0.000 0.000 0.258 90 T C 0.436 175.164 174.700 0.047 0.000 1.031 90 T CA -0.029 62.084 62.100 0.021 0.000 0.925 90 T CB 0.463 69.339 68.868 0.013 0.000 1.036 90 T HN 0.562 nan 8.240 nan 0.000 0.544 91 A N 0.470 123.345 122.820 0.092 0.000 2.587 91 A HA 0.719 5.039 4.320 0.000 0.000 0.293 91 A C -0.503 177.135 177.584 0.090 0.000 1.087 91 A CA -0.801 51.277 52.037 0.068 0.000 0.692 91 A CB 1.287 20.332 19.000 0.076 0.000 1.291 91 A HN 0.166 nan 8.150 nan 0.000 0.407 92 T N 0.849 115.279 114.554 -0.206 0.000 2.829 92 T HA 0.600 4.950 4.350 0.000 0.000 0.282 92 T C 0.329 174.653 174.700 -0.626 0.000 0.990 92 T CA 0.255 62.110 62.100 -0.408 0.000 1.028 92 T CB 1.412 69.933 68.868 -0.579 0.000 0.951 92 T HN 1.119 nan 8.240 nan 0.000 0.460 93 G N 1.940 110.285 108.800 -0.758 0.000 2.370 93 G HA2 0.560 4.520 3.960 0.000 0.000 0.317 93 G HA3 0.560 4.520 3.960 0.000 0.000 0.317 93 G C -0.579 174.042 174.900 -0.465 0.000 1.162 93 G CA -0.462 44.225 45.100 -0.688 0.000 0.922 93 G HN 0.635 nan 8.290 nan 0.000 0.454 94 T N 1.081 115.516 114.554 -0.199 0.000 2.841 94 T HA 0.591 4.941 4.350 0.000 0.000 0.283 94 T C 0.350 174.981 174.700 -0.115 0.000 1.000 94 T CA -0.221 61.812 62.100 -0.111 0.000 0.977 94 T CB 1.842 70.744 68.868 0.057 0.000 0.979 94 T HN 0.838 nan 8.240 nan 0.000 0.446 95 A N 3.177 125.924 122.820 -0.122 0.000 2.444 95 A HA 0.379 4.699 4.320 0.000 0.000 0.273 95 A C 1.164 178.706 177.584 -0.070 0.000 1.136 95 A CA -0.269 51.709 52.037 -0.099 0.000 0.799 95 A CB -0.416 18.528 19.000 -0.093 0.000 1.081 95 A HN 0.984 nan 8.150 nan 0.000 0.509 96 L N 1.961 123.147 121.223 -0.061 0.000 2.492 96 L HA 0.082 4.422 4.340 0.000 0.000 0.223 96 L C 1.287 178.132 176.870 -0.042 0.000 1.132 96 L CA 0.875 55.685 54.840 -0.050 0.000 0.850 96 L CB -0.120 41.912 42.059 -0.045 0.000 0.966 96 L HN 0.785 nan 8.230 nan 0.000 0.454 97 T N -1.774 112.755 114.554 -0.043 0.000 2.731 97 T HA 0.118 4.468 4.350 0.000 0.000 0.300 97 T C -1.149 173.529 174.700 -0.037 0.000 1.283 97 T CA -0.644 61.435 62.100 -0.035 0.000 1.005 97 T CB 1.786 70.636 68.868 -0.030 0.000 1.420 97 T HN -0.013 nan 8.240 nan 0.000 0.503 98 E N 1.320 121.501 120.200 -0.030 0.000 2.414 98 E HA 0.371 4.721 4.350 0.000 0.000 0.263 98 E C -1.163 175.418 176.600 -0.033 0.000 1.000 98 E CA 0.068 56.450 56.400 -0.030 0.000 0.914 98 E CB 0.531 30.218 29.700 -0.022 0.000 0.948 98 E HN 0.361 nan 8.360 nan 0.000 0.444 99 V N 5.165 125.056 119.914 -0.039 0.000 2.656 99 V HA 0.355 4.475 4.120 0.000 0.000 0.307 99 V C -0.381 175.695 176.094 -0.031 0.000 1.051 99 V CA -0.825 61.450 62.300 -0.041 0.000 0.893 99 V CB 2.077 33.860 31.823 -0.067 0.000 0.999 99 V HN 0.591 nan 8.190 nan 0.000 0.426 100 K N 4.297 124.687 120.400 -0.018 0.000 2.259 100 K HA 0.871 5.191 4.320 0.000 0.000 0.252 100 K C -1.651 174.955 176.600 0.009 0.000 0.936 100 K CA -0.686 55.598 56.287 -0.004 0.000 0.810 100 K CB 2.218 34.718 32.500 0.000 0.000 1.143 100 K HN 0.358 nan 8.250 nan 0.000 0.427 101 L N 1.864 123.107 121.223 0.034 0.000 2.359 101 L HA 0.546 4.886 4.340 0.000 0.000 0.256 101 L C -1.019 175.906 176.870 0.091 0.000 1.026 101 L CA -0.730 54.157 54.840 0.078 0.000 0.828 101 L CB 1.290 43.425 42.059 0.128 0.000 1.406 101 L HN 0.407 nan 8.230 nan 0.000 0.413 102 L N 1.434 122.712 121.223 0.093 0.000 2.307 102 L HA 0.895 5.235 4.340 0.000 0.000 0.284 102 L C -0.285 176.613 176.870 0.047 0.000 1.023 102 L CA -0.526 54.340 54.840 0.043 0.000 0.810 102 L CB 1.763 43.815 42.059 -0.010 0.000 1.231 102 L HN 0.768 nan 8.230 nan 0.000 0.423 103 A N 3.899 126.700 122.820 -0.032 0.000 2.350 103 A HA 0.824 5.144 4.320 0.000 0.000 0.324 103 A C -1.366 176.085 177.584 -0.222 0.000 1.118 103 A CA -0.471 51.447 52.037 -0.199 0.000 0.783 103 A CB 1.627 20.480 19.000 -0.246 0.000 1.236 103 A HN 0.562 nan 8.150 nan 0.000 0.457 104 L N 2.073 123.135 121.223 -0.269 0.000 2.376 104 L HA 0.730 5.070 4.340 0.000 0.000 0.275 104 L C 0.410 177.149 176.870 -0.218 0.000 0.987 104 L CA 0.141 54.841 54.840 -0.234 0.000 0.828 104 L CB 1.781 43.695 42.059 -0.242 0.000 1.249 104 L HN 0.836 nan 8.230 nan 0.000 0.409 105 G N 1.530 110.233 108.800 -0.163 0.000 2.451 105 G HA2 0.144 4.104 3.960 0.000 0.000 0.303 105 G HA3 0.144 4.104 3.960 0.000 0.000 0.303 105 G C 0.549 175.423 174.900 -0.044 0.000 1.166 105 G CA -0.154 44.881 45.100 -0.110 0.000 0.884 105 G HN 0.859 nan 8.290 nan 0.000 0.514 106 H N 0.916 119.934 119.070 -0.088 0.000 2.387 106 H HA -0.142 4.414 4.556 0.000 0.000 0.299 106 H C 2.472 177.801 175.328 0.003 0.000 1.099 106 H CA 1.863 57.888 56.048 -0.039 0.000 1.315 106 H CB -0.235 29.508 29.762 -0.031 0.000 1.380 106 H HN 0.588 nan 8.280 nan 0.000 0.513 107 G N 0.324 109.090 108.800 -0.057 0.000 2.462 107 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 107 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 107 G C 1.194 176.048 174.900 -0.077 0.000 1.121 107 G CA 0.890 45.943 45.100 -0.079 0.000 0.758 107 G HN 0.463 nan 8.290 nan 0.000 0.559 108 D N -0.288 120.074 120.400 -0.063 0.000 2.347 108 D HA 0.013 4.653 4.640 0.000 0.000 0.213 108 D C 2.249 178.571 176.300 0.038 0.000 0.985 108 D CA -0.029 53.953 54.000 -0.031 0.000 0.879 108 D CB 0.219 40.976 40.800 -0.073 0.000 0.919 108 D HN 0.255 nan 8.370 nan 0.000 0.526 109 L N 0.911 122.140 121.223 0.010 0.000 2.027 109 L HA -0.119 4.221 4.340 0.000 0.000 0.206 109 L C 2.264 179.225 176.870 0.152 0.000 1.074 109 L CA 1.774 56.705 54.840 0.152 0.000 0.745 109 L CB -0.508 41.599 42.059 0.080 0.000 0.898 109 L HN -0.102 nan 8.230 nan 0.000 0.433 110 Q N -0.772 119.038 119.800 0.016 0.000 2.046 110 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 110 Q C -0.402 175.624 176.000 0.044 0.000 0.975 110 Q CA 1.902 57.713 55.803 0.014 0.000 0.836 110 Q CB -0.814 27.906 28.738 -0.029 0.000 0.896 110 Q HN 0.351 nan 8.270 nan 0.000 0.428 111 P HA -0.208 nan 4.420 nan 0.000 0.216 111 P C 0.404 177.789 177.300 0.143 0.000 1.154 111 P CA 1.293 64.437 63.100 0.074 0.000 0.865 111 P CB -0.351 31.386 31.700 0.062 0.000 0.789 112 W N 0.342 121.626 121.300 -0.026 0.000 2.379 112 W HA -0.090 4.570 4.660 0.000 0.000 0.307 112 W C 1.896 178.412 176.519 -0.004 0.000 1.200 112 W CA 1.339 58.673 57.345 -0.018 0.000 1.297 112 W CB -1.071 28.375 29.460 -0.022 0.000 1.140 112 W HN -0.217 nan 8.180 nan 0.000 0.507 113 L N 1.012 122.165 121.223 -0.117 0.000 2.291 113 L HA -0.157 4.183 4.340 0.000 0.000 0.214 113 L C 2.033 178.808 176.870 -0.157 0.000 1.120 113 L CA 0.764 55.434 54.840 -0.283 0.000 0.799 113 L CB -1.006 40.942 42.059 -0.186 0.000 0.925 113 L HN -0.018 nan 8.230 nan 0.000 0.446 114 N N 0.389 119.047 118.700 -0.070 0.000 2.258 114 N HA -0.141 4.599 4.740 0.000 0.000 0.187 114 N C 1.407 176.883 175.510 -0.056 0.000 1.012 114 N CA 1.616 54.637 53.050 -0.047 0.000 0.870 114 N CB -0.000 38.477 38.487 -0.017 0.000 0.977 114 N HN 0.368 nan 8.380 nan 0.000 0.434 115 V N -3.532 116.340 119.914 -0.070 0.000 3.380 115 V HA 0.401 4.522 4.120 0.000 0.000 0.307 115 V C 0.383 176.421 176.094 -0.094 0.000 1.434 115 V CA -0.195 62.069 62.300 -0.059 0.000 1.075 115 V CB 0.051 31.858 31.823 -0.026 0.000 0.954 115 V HN -0.029 nan 8.190 nan 0.000 0.444 116 R N 1.493 121.896 120.500 -0.161 0.000 2.738 116 R HA 0.360 4.700 4.340 0.000 0.000 0.280 116 R C -2.050 174.126 176.300 -0.206 0.000 1.456 116 R CA -1.251 54.722 56.100 -0.212 0.000 1.612 116 R CB 1.296 31.370 30.300 -0.376 0.000 1.286 116 R HN 0.281 nan 8.270 nan 0.000 0.660 117 P HA -0.173 nan 4.420 nan 0.000 0.221 117 P C 0.986 178.223 177.300 -0.105 0.000 1.150 117 P CA 0.962 63.994 63.100 -0.112 0.000 0.800 117 P CB 0.522 32.176 31.700 -0.075 0.000 0.787 118 E N 0.534 120.678 120.200 -0.093 0.000 2.110 118 E HA -0.094 4.256 4.350 0.000 0.000 0.193 118 E C 2.001 178.549 176.600 -0.086 0.000 0.988 118 E CA 0.765 57.122 56.400 -0.071 0.000 0.804 118 E CB -0.810 28.861 29.700 -0.048 0.000 0.745 118 E HN 0.001 nan 8.360 nan 0.000 0.458 119 V N 1.280 121.108 119.914 -0.145 0.000 2.295 119 V HA -0.267 3.853 4.120 0.000 0.000 0.246 119 V C 2.591 178.581 176.094 -0.174 0.000 1.049 119 V CA 1.865 64.054 62.300 -0.184 0.000 1.024 119 V CB -0.984 30.592 31.823 -0.412 0.000 0.648 119 V HN 0.346 nan 8.190 nan 0.000 0.447 120 A N 0.743 123.439 122.820 -0.208 0.000 1.908 120 A HA -0.275 4.045 4.320 0.000 0.000 0.218 120 A C 2.519 180.044 177.584 -0.098 0.000 1.181 120 A CA 2.847 54.795 52.037 -0.148 0.000 0.627 120 A CB -1.110 17.808 19.000 -0.136 0.000 0.818 120 A HN 0.665 nan 8.150 nan 0.000 0.445 121 T N -2.052 112.452 114.554 -0.084 0.000 2.746 121 T HA 0.036 4.386 4.350 0.000 0.000 0.267 121 T C 1.961 176.634 174.700 -0.046 0.000 1.039 121 T CA 1.784 63.846 62.100 -0.062 0.000 1.142 121 T CB -0.697 68.141 68.868 -0.050 0.000 0.866 121 T HN 0.633 nan 8.240 nan 0.000 0.444 122 A N 1.979 124.782 122.820 -0.028 0.000 1.883 122 A HA 0.087 4.407 4.320 0.000 0.000 0.217 122 A C 2.495 180.088 177.584 0.015 0.000 1.186 122 A CA 1.661 53.702 52.037 0.007 0.000 0.624 122 A CB -0.983 18.041 19.000 0.040 0.000 0.822 122 A HN 0.571 nan 8.150 nan 0.000 0.444 123 L N -0.946 120.287 121.223 0.017 0.000 2.056 123 L HA -0.161 4.180 4.340 0.000 0.000 0.207 123 L C 2.585 179.380 176.870 -0.126 0.000 1.078 123 L CA 1.003 55.848 54.840 0.008 0.000 0.749 123 L CB -0.604 41.498 42.059 0.071 0.000 0.901 123 L HN 0.347 nan 8.230 nan 0.000 0.433 124 L N -0.390 120.748 121.223 -0.142 0.000 2.046 124 L HA -0.220 4.120 4.340 0.000 0.000 0.208 124 L C 2.891 179.699 176.870 -0.103 0.000 1.077 124 L CA 1.230 55.975 54.840 -0.158 0.000 0.747 124 L CB -0.452 41.532 42.059 -0.125 0.000 0.896 124 L HN 0.243 nan 8.230 nan 0.000 0.432 125 R N 0.145 120.606 120.500 -0.065 0.000 2.083 125 R HA -0.210 4.130 4.340 0.000 0.000 0.237 125 R C 2.308 178.585 176.300 -0.038 0.000 1.137 125 R CA 1.606 57.681 56.100 -0.041 0.000 0.951 125 R CB -0.278 30.008 30.300 -0.023 0.000 0.851 125 R HN 0.349 nan 8.270 nan 0.000 0.434 126 A N 0.213 123.013 122.820 -0.034 0.000 1.877 126 A HA -0.104 4.216 4.320 0.000 0.000 0.216 126 A C 2.290 179.852 177.584 -0.037 0.000 1.186 126 A CA 1.684 53.707 52.037 -0.024 0.000 0.620 126 A CB -0.618 18.377 19.000 -0.009 0.000 0.822 126 A HN 0.235 nan 8.150 nan 0.000 0.443 127 V N -0.046 119.825 119.914 -0.071 0.000 2.295 127 V HA -0.253 3.867 4.120 0.000 0.000 0.246 127 V C 3.071 179.131 176.094 -0.056 0.000 1.049 127 V CA 2.011 64.267 62.300 -0.074 0.000 1.024 127 V CB -1.374 30.352 31.823 -0.163 0.000 0.648 127 V HN 0.614 nan 8.190 nan 0.000 0.447 128 A N 0.032 122.813 122.820 -0.065 0.000 1.940 128 A HA -0.285 4.035 4.320 0.000 0.000 0.219 128 A C 2.400 179.966 177.584 -0.029 0.000 1.176 128 A CA 2.208 54.217 52.037 -0.046 0.000 0.631 128 A CB -0.611 18.359 19.000 -0.049 0.000 0.814 128 A HN 0.513 nan 8.150 nan 0.000 0.446 129 R N -0.867 119.618 120.500 -0.026 0.000 2.096 129 R HA -0.154 4.186 4.340 0.000 0.000 0.235 129 R C 2.292 178.586 176.300 -0.011 0.000 1.127 129 R CA 1.584 57.675 56.100 -0.015 0.000 0.968 129 R CB -0.189 30.105 30.300 -0.011 0.000 0.861 129 R HN 0.396 nan 8.270 nan 0.000 0.440 130 R N 0.300 120.793 120.500 -0.011 0.000 2.083 130 R HA -0.092 4.248 4.340 0.000 0.000 0.237 130 R C 2.204 178.501 176.300 -0.005 0.000 1.137 130 R CA 1.591 57.688 56.100 -0.006 0.000 0.951 130 R CB -0.541 29.758 30.300 -0.002 0.000 0.851 130 R HN 0.250 nan 8.270 nan 0.000 0.434 131 L N -0.332 120.885 121.223 -0.010 0.000 2.083 131 L HA -0.156 4.184 4.340 0.000 0.000 0.209 131 L C 2.650 179.515 176.870 -0.008 0.000 1.083 131 L CA 1.436 56.270 54.840 -0.009 0.000 0.752 131 L CB -0.370 41.680 42.059 -0.014 0.000 0.899 131 L HN 0.193 nan 8.230 nan 0.000 0.433 132 R N 1.116 121.610 120.500 -0.010 0.000 2.075 132 R HA -0.180 4.160 4.340 0.000 0.000 0.232 132 R C 2.356 178.653 176.300 -0.005 0.000 1.126 132 R CA 1.669 57.764 56.100 -0.008 0.000 0.963 132 R CB -0.018 30.276 30.300 -0.009 0.000 0.858 132 R HN 0.428 nan 8.270 nan 0.000 0.435 133 K N -1.152 119.246 120.400 -0.004 0.000 2.155 133 K HA -0.009 4.311 4.320 0.000 0.000 0.203 133 K C 1.914 178.514 176.600 -0.000 0.000 1.052 133 K CA 1.456 57.742 56.287 -0.001 0.000 0.948 133 K CB -0.405 32.095 32.500 0.000 0.000 0.728 133 K HN -0.069 nan 8.250 nan 0.000 0.448 134 T N 1.979 116.533 114.554 -0.000 0.000 2.565 134 T HA -0.162 4.188 4.350 0.000 0.000 0.265 134 T C 1.718 176.418 174.700 -0.000 0.000 1.082 134 T CA 1.975 64.076 62.100 0.000 0.000 1.173 134 T CB -0.332 68.537 68.868 0.000 0.000 0.864 134 T HN 0.330 nan 8.240 nan 0.000 0.425 135 N N 0.628 119.327 118.700 -0.001 0.000 2.409 135 N HA -0.042 4.698 4.740 0.000 0.000 0.179 135 N C 1.317 176.826 175.510 -0.001 0.000 1.032 135 N CA 0.641 53.690 53.050 -0.002 0.000 0.898 135 N CB -0.292 38.193 38.487 -0.003 0.000 0.971 135 N HN 0.385 nan 8.380 nan 0.000 0.441 136 D N 0.754 121.153 120.400 -0.001 0.000 2.263 136 D HA 0.001 4.641 4.640 0.000 0.000 0.208 136 D C 0.785 177.085 176.300 0.000 0.000 0.971 136 D CA 0.402 54.401 54.000 -0.001 0.000 0.867 136 D CB 0.103 40.902 40.800 -0.001 0.000 0.929 136 D HN 0.228 nan 8.370 nan 0.000 0.492 145 D N -0.179 120.222 120.400 0.000 0.000 2.453 145 D HA 0.452 5.092 4.640 0.000 0.000 0.256 145 D C 0.563 176.863 176.300 0.000 0.000 1.152 145 D CA 1.356 55.357 54.000 0.000 0.000 0.818 145 D CB 1.178 41.978 40.800 0.001 0.000 1.259 145 D HN 1.027 nan 8.370 nan 0.000 0.531 146 G N 0.000 108.800 108.800 0.000 0.000 5.446 146 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 146 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 146 G CA 0.000 45.100 45.100 0.000 0.000 0.502 146 G HN 0.000 nan 8.290 nan 0.000 0.925