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 3q09_1_L DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.659 176.600 0.098 0.000 0.988 8 K CA 0.000 56.322 56.287 0.058 0.000 0.838 8 K CB 0.000 32.523 32.500 0.039 0.000 1.064 9 I N 3.489 124.110 120.570 0.084 0.000 2.410 9 I HA 0.265 4.435 4.170 -0.000 0.000 0.286 9 I C -0.535 175.610 176.117 0.047 0.000 1.009 9 I CA -0.564 60.793 61.300 0.095 0.000 1.111 9 I CB 1.772 39.802 38.000 0.051 0.000 1.262 9 I HN 0.455 nan 8.210 nan 0.000 0.443 10 E N 5.951 126.186 120.200 0.058 0.000 2.151 10 E HA 0.263 4.613 4.350 -0.000 0.000 0.275 10 E C 0.586 177.191 176.600 0.009 0.000 0.936 10 E CA -0.471 55.947 56.400 0.029 0.000 0.777 10 E CB 2.508 32.230 29.700 0.037 0.000 1.108 10 E HN 0.512 nan 8.360 nan 0.000 0.401 11 R N 2.858 123.353 120.500 -0.010 0.000 2.094 11 R HA -0.164 4.175 4.340 -0.000 0.000 0.239 11 R C 1.913 178.203 176.300 -0.016 0.000 1.137 11 R CA 2.148 58.233 56.100 -0.026 0.000 0.943 11 R CB -0.503 29.779 30.300 -0.030 0.000 0.850 11 R HN 0.690 nan 8.270 nan 0.000 0.433 12 G N -1.119 107.680 108.800 -0.003 0.000 2.462 12 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.220 12 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.220 12 G C 1.176 176.083 174.900 0.013 0.000 1.121 12 G CA 1.305 46.408 45.100 0.005 0.000 0.758 12 G HN 0.410 nan 8.290 nan 0.000 0.559 13 T N 0.466 115.035 114.554 0.024 0.000 2.866 13 T HA 0.080 4.430 4.350 -0.000 0.000 0.250 13 T C 2.263 176.993 174.700 0.049 0.000 1.033 13 T CA 0.511 62.639 62.100 0.047 0.000 1.145 13 T CB -0.043 68.869 68.868 0.073 0.000 0.866 13 T HN 0.189 nan 8.240 nan 0.000 0.434 14 I N 0.859 121.443 120.570 0.023 0.000 2.493 14 I HA 0.007 4.177 4.170 -0.000 0.000 0.254 14 I C 1.434 177.505 176.117 -0.076 0.000 1.160 14 I CA 1.047 62.315 61.300 -0.052 0.000 1.445 14 I CB 0.035 37.921 38.000 -0.190 0.000 1.086 14 I HN 0.190 nan 8.210 nan 0.000 0.433 15 L N -0.532 120.659 121.223 -0.053 0.000 2.591 15 L HA 0.002 4.341 4.340 -0.000 0.000 0.228 15 L C 1.584 178.426 176.870 -0.046 0.000 1.133 15 L CA 0.438 55.243 54.840 -0.059 0.000 0.880 15 L CB -0.276 41.757 42.059 -0.043 0.000 1.033 15 L HN 0.105 nan 8.230 nan 0.000 0.450 16 T N -1.497 113.044 114.554 -0.021 0.000 3.044 16 T HA 0.170 4.519 4.350 -0.000 0.000 0.260 16 T C 0.581 175.281 174.700 0.001 0.000 1.019 16 T CA 0.102 62.199 62.100 -0.004 0.000 0.921 16 T CB 0.458 69.334 68.868 0.014 0.000 1.053 16 T HN 0.194 nan 8.240 nan 0.000 0.533 17 Q N 1.518 121.318 119.800 -0.000 0.000 2.351 17 Q HA 0.421 4.761 4.340 -0.000 0.000 0.273 17 Q C -2.685 173.315 176.000 0.000 0.000 1.077 17 Q CA -2.381 53.437 55.803 0.025 0.000 0.843 17 Q CB 2.358 31.151 28.738 0.092 0.000 1.367 17 Q HN 0.112 nan 8.270 nan 0.000 0.449 18 P HA 0.119 nan 4.420 nan 0.000 0.279 18 P C 0.048 177.337 177.300 -0.018 0.000 1.252 18 P CA 0.187 63.275 63.100 -0.020 0.000 0.811 18 P CB 0.692 32.382 31.700 -0.018 0.000 1.035 19 G N -0.162 108.585 108.800 -0.088 0.000 2.176 19 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.252 19 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.252 19 G C -0.174 174.603 174.900 -0.205 0.000 1.024 19 G CA -0.103 44.903 45.100 -0.156 0.000 0.755 19 G HN 0.510 nan 8.290 nan 0.000 0.507 20 V N 0.587 120.386 119.914 -0.191 0.000 2.427 20 V HA 0.661 4.781 4.120 -0.000 0.000 0.286 20 V C 0.341 176.332 176.094 -0.173 0.000 1.034 20 V CA -0.746 61.463 62.300 -0.151 0.000 0.893 20 V CB 1.108 32.856 31.823 -0.125 0.000 0.982 20 V HN 0.231 nan 8.190 nan 0.000 0.452 21 F N 2.514 122.507 119.950 0.072 0.000 2.394 21 F HA 0.640 5.167 4.527 -0.000 0.000 0.340 21 F C 0.981 176.851 175.800 0.117 0.000 1.105 21 F CA -0.269 57.804 58.000 0.121 0.000 1.124 21 F CB 1.273 40.316 39.000 0.071 0.000 1.145 21 F HN 0.527 nan 8.300 nan 0.000 0.505 22 G N 2.024 111.028 108.800 0.340 0.000 2.422 22 G HA2 0.547 4.507 3.960 -0.000 0.000 0.317 22 G HA3 0.547 4.507 3.960 -0.000 0.000 0.317 22 G C -1.571 173.294 174.900 -0.058 0.000 1.210 22 G CA -0.572 44.503 45.100 -0.042 0.000 0.930 22 G HN 0.481 nan 8.290 nan 0.000 0.468 23 V N 3.412 123.235 119.914 -0.152 0.000 2.313 23 V HA 0.360 4.479 4.120 -0.000 0.000 0.278 23 V C -0.720 175.308 176.094 -0.110 0.000 1.017 23 V CA -0.633 61.644 62.300 -0.038 0.000 0.823 23 V CB 0.343 32.172 31.823 0.010 0.000 1.010 23 V HN 0.586 nan 8.190 nan 0.000 0.443 24 F N 2.746 122.699 119.950 0.005 0.000 2.411 24 F HA 0.606 5.133 4.527 -0.000 0.000 0.350 24 F C 0.788 176.651 175.800 0.105 0.000 1.114 24 F CA -0.173 57.881 58.000 0.089 0.000 1.135 24 F CB 1.732 40.736 39.000 0.008 0.000 1.120 24 F HN 0.353 nan 8.300 nan 0.000 0.495 25 T N 4.016 118.796 114.554 0.377 0.000 3.011 25 T HA 0.454 4.804 4.350 -0.000 0.000 0.303 25 T C -0.570 174.297 174.700 0.278 0.000 0.997 25 T CA -0.722 61.508 62.100 0.216 0.000 1.007 25 T CB 1.250 70.236 68.868 0.196 0.000 1.017 25 T HN 0.207 nan 8.240 nan 0.000 0.443 26 M N 3.534 123.146 119.600 0.020 0.000 2.129 26 M HA 0.583 5.063 4.480 -0.000 0.000 0.348 26 M C -1.118 175.057 176.300 -0.209 0.000 1.116 26 M CA -0.629 54.684 55.300 0.022 0.000 1.022 26 M CB 0.183 32.768 32.600 -0.026 0.000 1.599 26 M HN 0.502 nan 8.290 nan 0.000 0.449 27 F N 1.972 121.734 119.950 -0.313 0.000 2.492 27 F HA 0.593 5.120 4.527 -0.000 0.000 0.327 27 F C 0.260 175.791 175.800 -0.448 0.000 1.079 27 F CA -0.712 57.037 58.000 -0.419 0.000 0.967 27 F CB 1.571 40.046 39.000 -0.876 0.000 1.169 27 F HN 0.331 nan 8.300 nan 0.000 0.472 28 K N 4.500 124.872 120.400 -0.046 0.000 2.450 28 K HA 0.457 4.776 4.320 -0.000 0.000 0.257 28 K C -1.187 175.415 176.600 0.003 0.000 0.953 28 K CA -0.554 55.644 56.287 -0.148 0.000 0.844 28 K CB 0.952 33.149 32.500 -0.506 0.000 1.103 28 K HN 0.670 nan 8.250 nan 0.000 0.429 29 L N 4.908 126.133 121.223 0.002 0.000 2.559 29 L HA 0.088 4.428 4.340 -0.000 0.000 0.274 29 L C 0.892 177.803 176.870 0.069 0.000 1.205 29 L CA 0.270 55.105 54.840 -0.007 0.000 0.907 29 L CB 0.161 42.137 42.059 -0.139 0.000 1.153 29 L HN 0.541 nan 8.230 nan 0.000 0.490 30 R N 4.384 124.954 120.500 0.116 0.000 2.707 30 R HA 0.099 4.439 4.340 -0.000 0.000 0.270 30 R C -1.471 174.945 176.300 0.193 0.000 1.083 30 R CA -1.385 54.804 56.100 0.148 0.000 1.182 30 R CB 0.127 30.515 30.300 0.148 0.000 1.084 30 R HN 0.378 nan 8.270 nan 0.000 0.528 31 P HA -0.119 nan 4.420 nan 0.000 0.221 31 P C 0.077 177.477 177.300 0.167 0.000 1.150 31 P CA 1.041 64.235 63.100 0.157 0.000 0.800 31 P CB 0.116 31.879 31.700 0.105 0.000 0.787 32 D N -1.396 119.099 120.400 0.158 0.000 2.378 32 D HA -0.179 4.461 4.640 -0.000 0.000 0.227 32 D C 1.594 178.008 176.300 0.190 0.000 1.012 32 D CA 0.145 54.226 54.000 0.134 0.000 0.905 32 D CB -1.146 39.714 40.800 0.100 0.000 0.895 32 D HN 0.399 nan 8.370 nan 0.000 0.532 33 W N 2.278 123.604 121.300 0.042 0.000 2.402 33 W HA -0.113 4.547 4.660 -0.000 0.000 0.286 33 W C 0.595 177.131 176.519 0.028 0.000 1.221 33 W CA 0.511 57.880 57.345 0.040 0.000 1.257 33 W CB -0.083 29.414 29.460 0.060 0.000 1.120 33 W HN -0.111 nan 8.180 nan 0.000 0.551 34 N N 1.073 119.769 118.700 -0.006 0.000 2.609 34 N HA -0.104 4.636 4.740 -0.000 0.000 0.190 34 N C 0.979 176.397 175.510 -0.152 0.000 1.157 34 N CA 1.085 54.046 53.050 -0.148 0.000 0.918 34 N CB -0.255 38.222 38.487 -0.016 0.000 0.978 34 N HN 0.385 nan 8.380 nan 0.000 0.448 35 K N 0.031 120.369 120.400 -0.103 0.000 2.402 35 K HA 0.199 4.519 4.320 -0.000 0.000 0.204 35 K C -0.024 176.523 176.600 -0.089 0.000 1.056 35 K CA -0.113 56.129 56.287 -0.075 0.000 1.069 35 K CB 1.378 33.866 32.500 -0.019 0.000 0.888 35 K HN -0.113 nan 8.250 nan 0.000 0.546 36 V N 4.049 123.879 119.914 -0.140 0.000 2.740 36 V HA 0.023 4.143 4.120 -0.000 0.000 0.303 36 V C -2.205 173.777 176.094 -0.186 0.000 1.054 36 V CA -1.247 60.966 62.300 -0.146 0.000 1.106 36 V CB 0.382 32.106 31.823 -0.165 0.000 0.957 36 V HN 0.093 nan 8.190 nan 0.000 0.486 37 P HA 0.007 nan 4.420 nan 0.000 0.261 37 P C -0.249 176.960 177.300 -0.152 0.000 1.203 37 P CA 0.179 63.210 63.100 -0.115 0.000 0.767 37 P CB 0.272 31.928 31.700 -0.074 0.000 0.785 38 V N 3.767 123.586 119.914 -0.159 0.000 2.555 38 V HA 0.111 4.231 4.120 -0.000 0.000 0.299 38 V C 1.114 177.150 176.094 -0.097 0.000 1.012 38 V CA 2.005 64.220 62.300 -0.142 0.000 1.180 38 V CB -0.970 30.784 31.823 -0.114 0.000 0.887 38 V HN 0.929 nan 8.190 nan 0.000 0.476 39 A N 3.886 126.653 122.820 -0.088 0.000 3.139 39 A HA -0.143 4.177 4.320 -0.000 0.000 0.200 39 A C 1.639 179.193 177.584 -0.050 0.000 0.659 39 A CA 0.747 52.749 52.037 -0.058 0.000 2.093 39 A CB -1.636 17.335 19.000 -0.048 0.000 0.786 39 A HN 0.838 nan 8.150 nan 0.000 0.610 40 E N -0.100 120.062 120.200 -0.063 0.000 2.276 40 E HA 0.109 4.459 4.350 -0.000 0.000 0.193 40 E C 2.029 178.600 176.600 -0.047 0.000 0.983 40 E CA 0.438 56.811 56.400 -0.044 0.000 0.861 40 E CB 0.076 29.752 29.700 -0.040 0.000 0.817 40 E HN 0.628 nan 8.360 nan 0.000 0.485 41 R N 0.471 120.893 120.500 -0.130 0.000 2.066 41 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 41 R C 2.079 178.347 176.300 -0.053 0.000 1.131 41 R CA 1.092 57.078 56.100 -0.190 0.000 0.955 41 R CB 0.132 30.158 30.300 -0.458 0.000 0.851 41 R HN -0.099 nan 8.270 nan 0.000 0.432 42 K N -0.523 119.840 120.400 -0.062 0.000 2.442 42 K HA -0.009 4.311 4.320 -0.000 0.000 0.198 42 K C 1.278 177.875 176.600 -0.005 0.000 1.042 42 K CA 0.944 57.215 56.287 -0.028 0.000 0.958 42 K CB 0.224 32.701 32.500 -0.039 0.000 0.766 42 K HN 0.281 nan 8.250 nan 0.000 0.474 43 G N -0.355 108.445 108.800 0.001 0.000 3.605 43 G HA2 0.238 4.198 3.960 -0.000 0.000 0.277 43 G HA3 0.238 4.198 3.960 -0.000 0.000 0.277 43 G C 1.150 176.067 174.900 0.029 0.000 1.093 43 G CA 0.361 45.467 45.100 0.010 0.000 0.821 43 G HN 0.197 nan 8.290 nan 0.000 0.532 44 A N 0.725 123.582 122.820 0.062 0.000 1.930 44 A HA 0.445 4.765 4.320 -0.000 0.000 0.215 44 A C 2.651 180.265 177.584 0.049 0.000 1.176 44 A CA 1.702 53.790 52.037 0.085 0.000 0.632 44 A CB -0.345 18.780 19.000 0.210 0.000 0.819 44 A HN 0.594 nan 8.150 nan 0.000 0.445 45 A N -0.082 122.763 122.820 0.041 0.000 1.902 45 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 45 A C 1.952 179.547 177.584 0.019 0.000 1.181 45 A CA 2.100 54.146 52.037 0.015 0.000 0.623 45 A CB -0.420 18.580 19.000 0.001 0.000 0.818 45 A HN 0.471 nan 8.150 nan 0.000 0.443 46 E N 0.033 120.244 120.200 0.018 0.000 2.204 46 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 46 E C 1.887 178.502 176.600 0.026 0.000 0.989 46 E CA 1.428 57.839 56.400 0.017 0.000 0.824 46 E CB -0.209 29.497 29.700 0.010 0.000 0.756 46 E HN 0.734 nan 8.360 nan 0.000 0.477 47 E N -0.709 119.506 120.200 0.026 0.000 2.072 47 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 47 E C 1.893 178.520 176.600 0.045 0.000 0.982 47 E CA 1.054 57.468 56.400 0.023 0.000 0.803 47 E CB 0.160 29.863 29.700 0.005 0.000 0.755 47 E HN 0.163 nan 8.360 nan 0.000 0.453 48 V N 1.615 121.569 119.914 0.067 0.000 2.295 48 V HA -0.254 3.865 4.120 -0.000 0.000 0.246 48 V C 2.522 178.703 176.094 0.145 0.000 1.049 48 V CA 2.029 64.411 62.300 0.137 0.000 1.024 48 V CB -0.508 31.415 31.823 0.166 0.000 0.648 48 V HN 0.260 nan 8.190 nan 0.000 0.447 49 K N -0.126 120.330 120.400 0.093 0.000 2.074 49 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 49 K C 2.315 178.965 176.600 0.085 0.000 1.048 49 K CA 1.702 58.036 56.287 0.078 0.000 0.926 49 K CB -0.134 32.390 32.500 0.039 0.000 0.713 49 K HN 0.351 nan 8.250 nan 0.000 0.444 50 K N 0.384 120.827 120.400 0.072 0.000 2.057 50 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 50 K C 2.122 178.782 176.600 0.098 0.000 1.050 50 K CA 0.859 57.184 56.287 0.064 0.000 0.935 50 K CB -0.162 32.362 32.500 0.040 0.000 0.715 50 K HN 0.060 nan 8.250 nan 0.000 0.439 51 L N 1.865 123.167 121.223 0.131 0.000 1.989 51 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 51 L C 1.969 179.064 176.870 0.375 0.000 1.071 51 L CA 1.633 56.601 54.840 0.214 0.000 0.749 51 L CB -0.424 41.729 42.059 0.156 0.000 0.890 51 L HN 0.144 nan 8.230 nan 0.000 0.431 52 I N -0.617 120.167 120.570 0.357 0.000 2.163 52 I HA -0.338 3.831 4.170 -0.000 0.000 0.243 52 I C 2.403 178.622 176.117 0.170 0.000 1.085 52 I CA 1.659 63.134 61.300 0.293 0.000 1.347 52 I CB -0.451 37.653 38.000 0.174 0.000 1.044 52 I HN 0.353 nan 8.210 nan 0.000 0.408 53 E N 0.643 120.912 120.200 0.116 0.000 2.160 53 E HA -0.295 4.055 4.350 -0.000 0.000 0.195 53 E C 2.144 178.777 176.600 0.055 0.000 0.991 53 E CA 1.240 57.680 56.400 0.066 0.000 0.810 53 E CB -0.101 29.626 29.700 0.044 0.000 0.742 53 E HN 0.376 nan 8.360 nan 0.000 0.466 54 K N 0.467 120.907 120.400 0.067 0.000 2.057 54 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 54 K C 0.793 177.327 176.600 -0.110 0.000 1.049 54 K CA 1.371 57.636 56.287 -0.037 0.000 0.931 54 K CB -0.055 32.401 32.500 -0.073 0.000 0.714 54 K HN 0.216 nan 8.250 nan 0.000 0.440 55 H N 0.304 119.434 119.070 0.099 0.000 2.660 55 H HA 0.161 4.717 4.556 -0.000 0.000 0.310 55 H C 0.882 176.213 175.328 0.005 0.000 1.080 55 H CA -0.101 55.992 56.048 0.075 0.000 1.145 55 H CB 0.535 30.391 29.762 0.157 0.000 1.432 55 H HN 0.171 nan 8.280 nan 0.000 0.542 56 K N 0.202 120.643 120.400 0.068 0.000 2.113 56 K HA -0.144 4.175 4.320 -0.000 0.000 0.208 56 K C 0.331 176.950 176.600 0.031 0.000 1.047 56 K CA 1.451 57.757 56.287 0.032 0.000 0.928 56 K CB 0.230 32.742 32.500 0.020 0.000 0.716 56 K HN 0.397 nan 8.250 nan 0.000 0.446 57 D N -0.821 119.605 120.400 0.045 0.000 2.440 57 D HA 0.063 4.702 4.640 -0.000 0.000 0.216 57 D C 0.578 176.927 176.300 0.082 0.000 1.150 57 D CA 0.104 54.137 54.000 0.056 0.000 0.832 57 D CB 0.438 41.265 40.800 0.044 0.000 0.992 57 D HN 0.123 nan 8.370 nan 0.000 0.502 58 N N -0.055 118.700 118.700 0.092 0.000 2.564 58 N HA 0.043 4.782 4.740 -0.000 0.000 0.202 58 N C 0.611 176.146 175.510 0.041 0.000 1.052 58 N CA 0.548 53.667 53.050 0.115 0.000 0.872 58 N CB 1.869 40.495 38.487 0.231 0.000 1.303 58 N HN 0.094 nan 8.380 nan 0.000 0.440 59 V N -1.158 118.733 119.914 -0.038 0.000 3.147 59 V HA 0.587 4.707 4.120 -0.000 0.000 0.306 59 V C -1.242 174.725 176.094 -0.211 0.000 1.209 59 V CA -1.236 60.964 62.300 -0.167 0.000 1.023 59 V CB 2.488 34.128 31.823 -0.304 0.000 1.059 59 V HN -0.078 nan 8.190 nan 0.000 0.435 60 L N 2.841 123.924 121.223 -0.234 0.000 2.296 60 L HA 0.817 5.157 4.340 -0.000 0.000 0.286 60 L C -0.527 176.180 176.870 -0.272 0.000 1.023 60 L CA -0.104 54.608 54.840 -0.214 0.000 0.812 60 L CB 1.535 43.492 42.059 -0.169 0.000 1.223 60 L HN 0.698 nan 8.230 nan 0.000 0.421 61 V N 4.374 124.125 119.914 -0.272 0.000 2.435 61 V HA 0.546 4.666 4.120 -0.000 0.000 0.290 61 V C -0.578 175.434 176.094 -0.137 0.000 1.030 61 V CA -0.661 61.492 62.300 -0.245 0.000 0.881 61 V CB 1.547 33.203 31.823 -0.279 0.000 0.983 61 V HN 0.703 nan 8.190 nan 0.000 0.445 62 D N 3.199 123.537 120.400 -0.103 0.000 2.619 62 D HA 0.611 5.251 4.640 -0.000 0.000 0.241 62 D C -1.279 174.774 176.300 -0.411 0.000 1.087 62 D CA -0.374 53.467 54.000 -0.265 0.000 0.851 62 D CB 3.091 43.783 40.800 -0.180 0.000 1.474 62 D HN 0.301 nan 8.370 nan 0.000 0.478 63 L N 2.453 123.213 121.223 -0.771 0.000 2.386 63 L HA 0.486 4.826 4.340 -0.000 0.000 0.271 63 L C -1.816 174.421 176.870 -1.054 0.000 0.993 63 L CA -0.533 53.777 54.840 -0.883 0.000 0.819 63 L CB 1.463 43.066 42.059 -0.760 0.000 1.294 63 L HN 0.302 nan 8.230 nan 0.000 0.414 64 Y N 4.027 124.003 120.300 -0.540 0.000 2.512 64 Y HA 0.629 5.179 4.550 -0.000 0.000 0.348 64 Y C -0.802 175.001 175.900 -0.161 0.000 0.990 64 Y CA -0.961 56.898 58.100 -0.402 0.000 1.033 64 Y CB 1.985 39.995 38.460 -0.750 0.000 1.259 64 Y HN 0.484 nan 8.280 nan 0.000 0.461 65 L N 2.392 123.723 121.223 0.180 0.000 2.272 65 L HA 0.504 4.844 4.340 -0.000 0.000 0.289 65 L C 0.631 177.652 176.870 0.251 0.000 1.032 65 L CA 0.215 55.184 54.840 0.214 0.000 0.810 65 L CB 1.071 43.256 42.059 0.211 0.000 1.205 65 L HN 0.883 nan 8.230 nan 0.000 0.422 66 T N 0.580 115.287 114.554 0.256 0.000 3.003 66 T HA 0.212 4.562 4.350 -0.000 0.000 0.261 66 T C 0.907 175.692 174.700 0.140 0.000 1.003 66 T CA -0.319 61.910 62.100 0.216 0.000 0.917 66 T CB -0.161 68.854 68.868 0.245 0.000 1.084 66 T HN 0.521 nan 8.240 nan 0.000 0.522 67 R N 1.148 121.731 120.500 0.138 0.000 2.585 67 R HA 0.380 4.720 4.340 -0.000 0.000 0.275 67 R C 1.533 177.883 176.300 0.084 0.000 1.018 67 R CA 1.619 57.778 56.100 0.098 0.000 1.072 67 R CB -0.435 29.932 30.300 0.111 0.000 0.953 67 R HN 0.466 nan 8.270 nan 0.000 0.419 68 G N 3.000 111.835 108.800 0.058 0.000 2.205 68 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.261 68 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.261 68 G C 0.407 175.334 174.900 0.045 0.000 0.980 68 G CA 0.379 45.510 45.100 0.051 0.000 0.632 68 G HN 0.562 nan 8.290 nan 0.000 0.533 69 L N -0.586 120.666 121.223 0.048 0.000 2.920 69 L HA 0.411 4.751 4.340 -0.000 0.000 0.257 69 L C 0.126 177.001 176.870 0.010 0.000 1.150 69 L CA 0.108 54.968 54.840 0.033 0.000 0.959 69 L CB 0.495 42.586 42.059 0.053 0.000 1.321 69 L HN 0.073 nan 8.230 nan 0.000 0.555 70 E N -0.750 119.453 120.200 0.005 0.000 2.331 70 E HA 0.266 4.616 4.350 -0.000 0.000 0.275 70 E C -0.008 176.564 176.600 -0.047 0.000 0.895 70 E CA -0.164 56.221 56.400 -0.024 0.000 0.753 70 E CB 2.252 31.937 29.700 -0.026 0.000 1.216 70 E HN -0.201 nan 8.360 nan 0.000 0.434 71 T N 0.991 115.510 114.554 -0.058 0.000 2.777 71 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 71 T C 0.948 175.552 174.700 -0.160 0.000 1.040 71 T CA 1.285 63.339 62.100 -0.077 0.000 1.141 71 T CB -0.033 68.807 68.868 -0.047 0.000 0.868 71 T HN 0.386 nan 8.240 nan 0.000 0.444 72 N N 1.065 119.661 118.700 -0.174 0.000 2.273 72 N HA 0.207 4.947 4.740 -0.000 0.000 0.231 72 N C -0.672 174.623 175.510 -0.359 0.000 1.134 72 N CA -0.328 52.525 53.050 -0.328 0.000 0.856 72 N CB 0.566 39.013 38.487 -0.066 0.000 1.068 72 N HN 0.282 nan 8.380 nan 0.000 0.510 73 S N -1.640 113.916 115.700 -0.240 0.000 2.537 73 S HA 0.288 4.758 4.470 -0.000 0.000 0.271 73 S C -0.653 173.902 174.600 -0.076 0.000 1.148 73 S CA -0.858 57.243 58.200 -0.165 0.000 0.868 73 S CB 2.024 65.189 63.200 -0.058 0.000 1.115 73 S HN -0.124 nan 8.310 nan 0.000 0.461 74 D N 0.296 120.663 120.400 -0.055 0.000 2.380 74 D HA 0.296 4.936 4.640 -0.000 0.000 0.212 74 D C 0.227 176.684 176.300 0.262 0.000 1.021 74 D CA 1.049 55.109 54.000 0.100 0.000 0.884 74 D CB 0.358 41.246 40.800 0.147 0.000 1.001 74 D HN 0.623 nan 8.370 nan 0.000 0.506 75 F N 0.019 120.052 119.950 0.139 0.000 2.713 75 F HA 0.570 5.096 4.527 -0.000 0.000 0.311 75 F C -1.757 174.219 175.800 0.293 0.000 1.141 75 F CA -1.753 56.322 58.000 0.126 0.000 0.939 75 F CB 0.891 39.859 39.000 -0.053 0.000 1.325 75 F HN -0.219 nan 8.300 nan 0.000 0.453 76 F N -0.092 120.019 119.950 0.268 0.000 2.613 76 F HA 0.843 5.370 4.527 -0.000 0.000 0.310 76 F C -2.261 173.701 175.800 0.270 0.000 1.085 76 F CA -1.991 56.163 58.000 0.256 0.000 0.945 76 F CB 1.388 40.509 39.000 0.202 0.000 1.298 76 F HN 0.472 nan 8.300 nan 0.000 0.455 77 F N 1.917 122.111 119.950 0.407 0.000 2.422 77 F HA 0.609 5.136 4.527 -0.000 0.000 0.333 77 F C 0.210 176.122 175.800 0.186 0.000 1.095 77 F CA -0.595 57.515 58.000 0.183 0.000 1.038 77 F CB 1.790 40.859 39.000 0.115 0.000 1.156 77 F HN 0.620 nan 8.300 nan 0.000 0.483 78 R N 4.773 125.412 120.500 0.231 0.000 2.337 78 R HA 0.487 4.827 4.340 -0.000 0.000 0.319 78 R C -1.627 174.550 176.300 -0.205 0.000 0.954 78 R CA -0.504 55.473 56.100 -0.205 0.000 0.840 78 R CB 0.424 30.514 30.300 -0.349 0.000 1.164 78 R HN 0.503 nan 8.270 nan 0.000 0.472 79 I N 3.344 123.755 120.570 -0.264 0.000 2.392 79 I HA 0.328 4.498 4.170 -0.000 0.000 0.295 79 I C -0.470 175.505 176.117 -0.236 0.000 0.985 79 I CA -0.954 60.204 61.300 -0.237 0.000 1.221 79 I CB 1.519 39.409 38.000 -0.184 0.000 1.366 79 I HN 0.627 nan 8.210 nan 0.000 0.467 80 N N 3.864 122.448 118.700 -0.193 0.000 2.314 80 N HA 0.767 5.507 4.740 -0.000 0.000 0.294 80 N C -0.954 174.468 175.510 -0.147 0.000 1.029 80 N CA -0.401 52.577 53.050 -0.120 0.000 0.845 80 N CB 2.455 40.871 38.487 -0.119 0.000 1.321 80 N HN 0.811 nan 8.380 nan 0.000 0.481 81 A N 1.020 123.799 122.820 -0.069 0.000 2.539 81 A HA 0.418 4.737 4.320 -0.000 0.000 0.296 81 A C -0.892 176.704 177.584 0.021 0.000 1.073 81 A CA -0.543 51.456 52.037 -0.065 0.000 0.700 81 A CB 0.509 19.520 19.000 0.018 0.000 1.296 81 A HN 0.722 nan 8.150 nan 0.000 0.405 82 Y N 0.162 120.565 120.300 0.171 0.000 2.516 82 Y HA 0.104 4.654 4.550 -0.000 0.000 0.291 82 Y C 0.661 176.756 175.900 0.325 0.000 1.131 82 Y CA 1.265 59.492 58.100 0.212 0.000 1.281 82 Y CB 0.461 38.989 38.460 0.114 0.000 1.013 82 Y HN 0.636 nan 8.280 nan 0.000 0.554 83 D N -0.517 120.075 120.400 0.321 0.000 2.505 83 D HA 0.129 4.769 4.640 -0.000 0.000 0.250 83 D C 0.551 176.773 176.300 -0.131 0.000 1.164 83 D CA -0.374 53.694 54.000 0.114 0.000 0.870 83 D CB 1.256 42.118 40.800 0.104 0.000 1.160 83 D HN 0.021 nan 8.370 nan 0.000 0.549 84 L N 4.472 125.335 121.223 -0.601 0.000 2.127 84 L HA 0.006 4.345 4.340 -0.000 0.000 0.211 84 L C 1.966 178.685 176.870 -0.251 0.000 1.089 84 L CA 2.335 56.812 54.840 -0.605 0.000 0.757 84 L CB -0.409 41.071 42.059 -0.964 0.000 0.899 84 L HN 0.540 nan 8.230 nan 0.000 0.434 85 A N -0.649 122.061 122.820 -0.183 0.000 1.978 85 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 85 A C 2.300 179.862 177.584 -0.036 0.000 1.170 85 A CA 1.966 53.951 52.037 -0.086 0.000 0.636 85 A CB -0.456 18.512 19.000 -0.055 0.000 0.810 85 A HN 0.554 nan 8.150 nan 0.000 0.448 86 K N -0.377 120.012 120.400 -0.018 0.000 2.167 86 K HA 0.117 4.437 4.320 -0.000 0.000 0.203 86 K C 2.262 178.870 176.600 0.012 0.000 1.052 86 K CA 0.821 57.126 56.287 0.029 0.000 0.956 86 K CB -0.246 32.292 32.500 0.064 0.000 0.735 86 K HN 0.412 nan 8.250 nan 0.000 0.451 87 A N 1.622 124.430 122.820 -0.020 0.000 1.902 87 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 87 A C 2.188 179.781 177.584 0.014 0.000 1.181 87 A CA 1.509 53.538 52.037 -0.014 0.000 0.623 87 A CB -0.552 18.430 19.000 -0.031 0.000 0.818 87 A HN 0.346 nan 8.150 nan 0.000 0.443 88 Q N -0.728 119.066 119.800 -0.011 0.000 2.045 88 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 88 Q C 2.092 178.094 176.000 0.003 0.000 0.991 88 Q CA 2.521 58.322 55.803 -0.003 0.000 0.851 88 Q CB -0.366 28.361 28.738 -0.018 0.000 0.911 88 Q HN 0.621 nan 8.270 nan 0.000 0.418 89 T N 0.628 115.189 114.554 0.011 0.000 2.684 89 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 89 T C 1.306 175.976 174.700 -0.051 0.000 1.036 89 T CA 1.401 63.514 62.100 0.021 0.000 1.148 89 T CB -0.530 68.390 68.868 0.087 0.000 0.863 89 T HN 0.379 nan 8.240 nan 0.000 0.436 90 F N 1.873 121.645 119.950 -0.297 0.000 2.046 90 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 90 F C 2.197 177.840 175.800 -0.261 0.000 1.123 90 F CA 1.351 59.036 58.000 -0.526 0.000 1.199 90 F CB -0.366 38.290 39.000 -0.572 0.000 0.972 90 F HN -0.041 nan 8.300 nan 0.000 0.474 91 M N 0.257 119.792 119.600 -0.109 0.000 2.082 91 M HA -0.234 4.246 4.480 -0.000 0.000 0.258 91 M C 2.356 178.619 176.300 -0.061 0.000 1.069 91 M CA 1.669 56.904 55.300 -0.108 0.000 1.102 91 M CB -1.544 31.087 32.600 0.052 0.000 1.336 91 M HN 0.171 nan 8.290 nan 0.000 0.404 92 R N 0.033 120.504 120.500 -0.048 0.000 2.105 92 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 92 R C 2.079 178.337 176.300 -0.071 0.000 1.135 92 R CA 1.555 57.642 56.100 -0.022 0.000 0.967 92 R CB -0.028 30.265 30.300 -0.013 0.000 0.861 92 R HN 0.491 nan 8.270 nan 0.000 0.442 93 E N -0.941 119.173 120.200 -0.144 0.000 2.107 93 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 93 E C 1.569 178.019 176.600 -0.249 0.000 0.982 93 E CA 0.859 57.162 56.400 -0.161 0.000 0.809 93 E CB -0.109 29.532 29.700 -0.099 0.000 0.756 93 E HN 0.274 nan 8.360 nan 0.000 0.459 94 F N 2.054 121.670 119.950 -0.556 0.000 2.126 94 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 94 F C 1.913 177.550 175.800 -0.272 0.000 1.096 94 F CA 1.506 59.190 58.000 -0.527 0.000 1.255 94 F CB 0.092 38.631 39.000 -0.769 0.000 0.997 94 F HN -0.201 nan 8.300 nan 0.000 0.479 95 R N -0.420 119.942 120.500 -0.230 0.000 2.316 95 R HA -0.007 4.333 4.340 -0.000 0.000 0.202 95 R C 1.902 178.068 176.300 -0.224 0.000 1.029 95 R CA 0.887 56.864 56.100 -0.204 0.000 1.018 95 R CB -0.374 29.994 30.300 0.113 0.000 0.888 95 R HN 0.228 nan 8.270 nan 0.000 0.471 96 S N -0.253 115.312 115.700 -0.227 0.000 2.524 96 S HA 0.004 4.474 4.470 -0.000 0.000 0.216 96 S C 0.869 175.345 174.600 -0.207 0.000 0.987 96 S CA 0.128 58.229 58.200 -0.164 0.000 0.909 96 S CB 0.404 63.540 63.200 -0.107 0.000 0.781 96 S HN 0.221 nan 8.310 nan 0.000 0.521 97 T N 1.665 116.008 114.554 -0.352 0.000 2.734 97 T HA 0.028 4.378 4.350 -0.000 0.000 0.314 97 T C 1.592 176.145 174.700 -0.244 0.000 1.057 97 T CA 0.474 62.376 62.100 -0.331 0.000 1.047 97 T CB 0.599 69.159 68.868 -0.513 0.000 0.991 97 T HN 0.181 nan 8.240 nan 0.000 0.540 98 T N 1.961 116.436 114.554 -0.131 0.000 2.746 98 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 98 T C 2.059 176.750 174.700 -0.015 0.000 1.039 98 T CA 1.534 63.621 62.100 -0.020 0.000 1.142 98 T CB -0.227 68.684 68.868 0.071 0.000 0.866 98 T HN 0.482 nan 8.240 nan 0.000 0.444 99 V N 1.210 121.039 119.914 -0.143 0.000 2.548 99 V HA 0.006 4.126 4.120 -0.000 0.000 0.249 99 V C 2.846 178.715 176.094 -0.374 0.000 1.055 99 V CA 1.586 63.692 62.300 -0.323 0.000 1.065 99 V CB -1.400 30.201 31.823 -0.370 0.000 0.681 99 V HN 0.556 nan 8.190 nan 0.000 0.462 100 G N 0.144 108.561 108.800 -0.638 0.000 2.422 100 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 100 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 100 G C 1.623 176.388 174.900 -0.226 0.000 1.146 100 G CA 0.621 45.297 45.100 -0.707 0.000 0.769 100 G HN 0.482 nan 8.290 nan 0.000 0.547 101 K N 0.052 120.356 120.400 -0.160 0.000 2.362 101 K HA -0.006 4.314 4.320 -0.000 0.000 0.200 101 K C 0.832 177.453 176.600 0.036 0.000 1.046 101 K CA 0.871 57.136 56.287 -0.036 0.000 0.952 101 K CB 0.010 32.498 32.500 -0.019 0.000 0.753 101 K HN 0.321 nan 8.250 nan 0.000 0.466 102 N N -0.346 118.375 118.700 0.035 0.000 2.282 102 N HA 0.157 4.897 4.740 -0.000 0.000 0.240 102 N C -1.130 174.417 175.510 0.062 0.000 1.182 102 N CA -0.299 52.810 53.050 0.099 0.000 0.874 102 N CB 1.641 40.282 38.487 0.256 0.000 1.126 102 N HN 0.017 nan 8.380 nan 0.000 0.516 103 A N 0.007 122.891 122.820 0.106 0.000 2.435 103 A HA 0.583 4.903 4.320 -0.000 0.000 0.304 103 A C -1.436 176.332 177.584 0.307 0.000 1.064 103 A CA -0.754 51.408 52.037 0.208 0.000 0.727 103 A CB 1.480 20.660 19.000 0.301 0.000 1.284 103 A HN -0.027 nan 8.150 nan 0.000 0.415 104 D N 0.661 121.242 120.400 0.302 0.000 2.181 104 D HA 0.445 5.084 4.640 -0.000 0.000 0.248 104 D C -0.302 176.139 176.300 0.235 0.000 1.020 104 D CA -0.125 54.037 54.000 0.271 0.000 0.891 104 D CB 1.939 42.917 40.800 0.296 0.000 1.187 104 D HN 0.182 nan 8.370 nan 0.000 0.443 105 V N 2.428 122.346 119.914 0.007 0.000 2.488 105 V HA 0.066 4.186 4.120 -0.000 0.000 0.277 105 V C 0.482 176.516 176.094 -0.100 0.000 1.046 105 V CA 0.110 62.250 62.300 -0.267 0.000 0.986 105 V CB 0.553 32.164 31.823 -0.354 0.000 0.989 105 V HN 0.504 nan 8.190 nan 0.000 0.475 106 F N 1.435 121.238 119.950 -0.244 0.000 2.724 106 F HA 0.409 4.936 4.527 -0.000 0.000 0.306 106 F C 1.044 176.763 175.800 -0.135 0.000 1.100 106 F CA 0.139 58.052 58.000 -0.146 0.000 1.255 106 F CB 0.811 39.745 39.000 -0.111 0.000 1.072 106 F HN 0.396 nan 8.300 nan 0.000 0.589 107 E N -0.292 119.896 120.200 -0.019 0.000 2.354 107 E HA 0.349 4.699 4.350 -0.000 0.000 0.283 107 E C -1.249 175.313 176.600 -0.063 0.000 0.938 107 E CA -0.133 56.240 56.400 -0.045 0.000 0.777 107 E CB 2.374 32.053 29.700 -0.036 0.000 1.222 107 E HN -0.183 nan 8.360 nan 0.000 0.423 108 T N 2.624 117.152 114.554 -0.042 0.000 2.916 108 T HA 0.632 4.982 4.350 -0.000 0.000 0.298 108 T C -0.430 174.283 174.700 0.023 0.000 1.031 108 T CA -0.550 61.548 62.100 -0.003 0.000 0.993 108 T CB 0.981 69.838 68.868 -0.019 0.000 1.045 108 T HN 0.220 nan 8.240 nan 0.000 0.454 109 L N 2.708 123.980 121.223 0.081 0.000 2.404 109 L HA 0.635 4.975 4.340 -0.000 0.000 0.272 109 L C -0.740 176.218 176.870 0.147 0.000 0.980 109 L CA -0.981 53.905 54.840 0.077 0.000 0.836 109 L CB 1.895 43.957 42.059 0.006 0.000 1.238 109 L HN 0.364 nan 8.230 nan 0.000 0.408 110 V N 1.900 121.881 119.914 0.112 0.000 2.532 110 V HA 0.938 5.058 4.120 -0.000 0.000 0.295 110 V C 0.395 176.599 176.094 0.183 0.000 1.041 110 V CA -0.288 62.099 62.300 0.146 0.000 0.926 110 V CB 1.768 33.657 31.823 0.109 0.000 0.992 110 V HN 0.880 nan 8.190 nan 0.000 0.457 111 G N 2.059 111.016 108.800 0.261 0.000 2.632 111 G HA2 0.572 4.532 3.960 -0.000 0.000 0.292 111 G HA3 0.572 4.532 3.960 -0.000 0.000 0.292 111 G C -2.132 173.005 174.900 0.396 0.000 1.465 111 G CA -0.416 44.873 45.100 0.314 0.000 0.824 111 G HN 0.669 nan 8.290 nan 0.000 0.509 112 V N -0.149 119.951 119.914 0.312 0.000 2.962 112 V HA 0.798 4.918 4.120 -0.000 0.000 0.313 112 V C 0.101 176.270 176.094 0.125 0.000 1.099 112 V CA -0.476 61.870 62.300 0.077 0.000 0.971 112 V CB 2.373 34.059 31.823 -0.230 0.000 1.028 112 V HN 0.897 nan 8.190 nan 0.000 0.430 113 T N 6.055 120.585 114.554 -0.040 0.000 2.869 113 T HA 0.439 4.789 4.350 -0.000 0.000 0.295 113 T C -0.493 174.198 174.700 -0.015 0.000 0.987 113 T CA -0.116 61.955 62.100 -0.048 0.000 1.109 113 T CB 0.308 69.083 68.868 -0.155 0.000 0.932 113 T HN 0.662 nan 8.240 nan 0.000 0.518 114 K N 3.097 123.531 120.400 0.057 0.000 2.443 114 K HA 0.535 4.855 4.320 -0.000 0.000 0.251 114 K C -2.506 174.084 176.600 -0.017 0.000 0.972 114 K CA -2.008 54.233 56.287 -0.076 0.000 0.833 114 K CB 1.272 33.544 32.500 -0.379 0.000 1.317 114 K HN 0.328 nan 8.250 nan 0.000 0.441 115 P HA 0.067 nan 4.420 nan 0.000 0.271 115 P C -0.453 176.850 177.300 0.005 0.000 1.233 115 P CA -0.312 62.781 63.100 -0.012 0.000 0.789 115 P CB 0.379 32.064 31.700 -0.025 0.000 0.951 116 L N 2.066 123.306 121.223 0.028 0.000 2.499 116 L HA 0.002 4.342 4.340 -0.000 0.000 0.273 116 L C 1.654 178.518 176.870 -0.009 0.000 1.195 116 L CA 0.147 55.017 54.840 0.050 0.000 0.882 116 L CB -0.229 41.870 42.059 0.067 0.000 1.133 116 L HN 0.332 nan 8.230 nan 0.000 0.483 117 N N 1.274 119.944 118.700 -0.049 0.000 2.368 117 N HA -0.041 4.699 4.740 -0.000 0.000 0.176 117 N C 0.774 176.062 175.510 -0.370 0.000 1.021 117 N CA 1.101 53.978 53.050 -0.288 0.000 0.888 117 N CB 0.293 38.486 38.487 -0.490 0.000 0.995 117 N HN 0.563 nan 8.380 nan 0.000 0.437 118 Y N -0.319 120.031 120.300 0.084 0.000 2.921 118 Y HA 0.347 4.897 4.550 -0.000 0.000 0.246 118 Y C 0.809 176.746 175.900 0.061 0.000 1.030 118 Y CA -0.258 57.884 58.100 0.070 0.000 1.338 118 Y CB 0.382 38.889 38.460 0.077 0.000 1.493 118 Y HN -0.169 nan 8.280 nan 0.000 0.452 119 I N 2.127 122.841 120.570 0.240 0.000 3.585 119 I HA 0.160 4.330 4.170 -0.000 0.000 0.325 119 I C 0.516 176.699 176.117 0.111 0.000 1.370 119 I CA -0.250 61.145 61.300 0.160 0.000 1.298 119 I CB -2.009 36.084 38.000 0.156 0.000 1.387 119 I HN 0.089 nan 8.210 nan 0.000 0.466 120 S N 0.250 116.004 115.700 0.090 0.000 2.669 120 S HA 0.294 4.763 4.470 -0.000 0.000 0.270 120 S C 1.265 175.897 174.600 0.054 0.000 1.225 120 S CA -0.578 57.658 58.200 0.060 0.000 0.991 120 S CB 2.044 65.268 63.200 0.040 0.000 0.987 120 S HN 0.378 nan 8.310 nan 0.000 0.552 121 K N 0.299 120.724 120.400 0.042 0.000 2.074 121 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 121 K C 1.292 177.912 176.600 0.033 0.000 1.048 121 K CA 2.016 58.325 56.287 0.036 0.000 0.926 121 K CB -0.336 32.182 32.500 0.029 0.000 0.713 121 K HN 0.644 nan 8.250 nan 0.000 0.444 122 D N 0.320 120.737 120.400 0.029 0.000 2.078 122 D HA -0.125 4.515 4.640 -0.000 0.000 0.193 122 D C 1.765 178.084 176.300 0.031 0.000 0.990 122 D CA 1.348 55.363 54.000 0.025 0.000 0.827 122 D CB 0.078 40.889 40.800 0.019 0.000 0.975 122 D HN 0.218 nan 8.370 nan 0.000 0.451 123 K N -0.367 120.057 120.400 0.040 0.000 2.243 123 K HA 0.047 4.367 4.320 -0.000 0.000 0.201 123 K C 0.680 177.316 176.600 0.060 0.000 1.051 123 K CA 0.364 56.682 56.287 0.051 0.000 0.970 123 K CB 0.428 32.967 32.500 0.065 0.000 0.755 123 K HN -0.128 nan 8.250 nan 0.000 0.465 124 S N 0.519 116.257 115.700 0.062 0.000 2.564 124 S HA 0.203 4.673 4.470 -0.000 0.000 0.141 124 S C -2.363 172.269 174.600 0.054 0.000 1.474 124 S CA -1.215 57.022 58.200 0.062 0.000 1.236 124 S CB 0.682 63.930 63.200 0.080 0.000 1.481 124 S HN -0.105 nan 8.310 nan 0.000 0.397 125 P HA 0.009 nan 4.420 nan 0.000 0.218 125 P C 1.536 178.859 177.300 0.038 0.000 1.148 125 P CA 1.327 64.450 63.100 0.038 0.000 0.822 125 P CB -0.133 31.585 31.700 0.030 0.000 0.784 126 G N 0.160 108.982 108.800 0.037 0.000 2.395 126 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.214 126 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.214 126 G C 1.673 176.597 174.900 0.040 0.000 1.177 126 G CA 0.192 45.313 45.100 0.034 0.000 0.794 126 G HN 0.197 nan 8.290 nan 0.000 0.532 127 L N 0.853 122.104 121.223 0.048 0.000 2.141 127 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 127 L C 2.684 179.591 176.870 0.062 0.000 1.094 127 L CA 0.962 55.836 54.840 0.056 0.000 0.763 127 L CB -0.359 41.740 42.059 0.067 0.000 0.908 127 L HN 0.296 nan 8.230 nan 0.000 0.437 128 N N 0.685 119.423 118.700 0.062 0.000 2.166 128 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 128 N C 1.858 177.400 175.510 0.054 0.000 1.019 128 N CA 1.345 54.433 53.050 0.063 0.000 0.856 128 N CB 0.182 38.704 38.487 0.059 0.000 0.993 128 N HN 0.314 nan 8.380 nan 0.000 0.426 129 A N 0.686 123.533 122.820 0.046 0.000 1.883 129 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 129 A C 2.354 179.963 177.584 0.042 0.000 1.186 129 A CA 1.947 54.007 52.037 0.039 0.000 0.624 129 A CB -1.438 17.582 19.000 0.033 0.000 0.822 129 A HN 0.469 nan 8.150 nan 0.000 0.444 130 G N -0.768 108.058 108.800 0.044 0.000 2.470 130 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.220 130 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.220 130 G C 1.413 176.348 174.900 0.057 0.000 1.121 130 G CA 1.144 46.271 45.100 0.045 0.000 0.766 130 G HN 0.435 nan 8.290 nan 0.000 0.553 131 L N 1.823 123.086 121.223 0.066 0.000 2.023 131 L HA 0.036 4.375 4.340 -0.000 0.000 0.205 131 L C 2.920 179.835 176.870 0.074 0.000 1.073 131 L CA 2.539 57.426 54.840 0.079 0.000 0.745 131 L CB -0.621 41.489 42.059 0.086 0.000 0.900 131 L HN 0.264 nan 8.230 nan 0.000 0.435 132 S N -2.118 113.620 115.700 0.063 0.000 2.527 132 S HA -0.031 4.439 4.470 -0.000 0.000 0.222 132 S C 1.687 176.318 174.600 0.053 0.000 0.985 132 S CA 0.546 58.781 58.200 0.057 0.000 0.921 132 S CB -0.637 62.593 63.200 0.049 0.000 0.772 132 S HN 0.579 nan 8.310 nan 0.000 0.529 133 S N 0.631 116.361 115.700 0.050 0.000 2.540 133 S HA 0.627 5.097 4.470 -0.000 0.000 0.218 133 S C 0.520 175.148 174.600 0.047 0.000 0.977 133 S CA -0.171 58.055 58.200 0.044 0.000 0.918 133 S CB -0.046 63.176 63.200 0.036 0.000 0.806 133 S HN 0.638 nan 8.310 nan 0.000 0.496 134 A N 1.199 124.054 122.820 0.059 0.000 2.303 134 A HA 0.740 5.059 4.320 -0.000 0.000 0.317 134 A C 0.025 177.658 177.584 0.082 0.000 1.149 134 A CA -0.411 51.665 52.037 0.064 0.000 0.822 134 A CB 1.197 20.240 19.000 0.071 0.000 1.131 134 A HN 0.401 nan 8.150 nan 0.000 0.493 135 T N 0.276 114.880 114.554 0.083 0.000 2.993 135 T HA 0.455 4.805 4.350 -0.000 0.000 0.312 135 T C -1.273 173.509 174.700 0.137 0.000 1.115 135 T CA -0.341 61.825 62.100 0.111 0.000 1.027 135 T CB 0.639 69.557 68.868 0.083 0.000 1.116 135 T HN 0.633 nan 8.240 nan 0.000 0.464 136 Y N 3.726 124.059 120.300 0.055 0.000 2.465 136 Y HA 0.531 5.081 4.550 -0.000 0.000 0.331 136 Y C 0.387 176.314 175.900 0.045 0.000 1.102 136 Y CA 0.383 58.518 58.100 0.059 0.000 1.358 136 Y CB 0.604 39.107 38.460 0.071 0.000 1.213 136 Y HN 0.645 nan 8.280 nan 0.000 0.525 137 S N 3.840 119.374 115.700 -0.276 0.000 2.638 137 S HA 0.719 5.189 4.470 -0.000 0.000 0.298 137 S C 0.022 174.483 174.600 -0.231 0.000 1.111 137 S CA -0.012 58.092 58.200 -0.160 0.000 1.027 137 S CB 1.123 64.245 63.200 -0.131 0.000 1.064 137 S HN 1.360 nan 8.310 nan 0.000 0.525 138 G N 2.914 111.698 108.800 -0.027 0.000 2.692 138 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.248 138 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.248 138 G C -2.782 172.206 174.900 0.146 0.000 1.340 138 G CA -0.653 44.457 45.100 0.016 0.000 0.896 138 G HN 0.587 nan 8.290 nan 0.000 0.570 139 P HA 0.446 nan 4.420 nan 0.000 0.269 139 P C 0.315 177.738 177.300 0.205 0.000 1.217 139 P CA 0.674 63.850 63.100 0.127 0.000 0.783 139 P CB 0.161 31.907 31.700 0.076 0.000 0.898 140 A N 3.896 126.780 122.820 0.107 0.000 2.546 140 A HA 0.269 4.589 4.320 -0.000 0.000 0.243 140 A C -1.782 175.819 177.584 0.027 0.000 1.063 140 A CA -0.925 51.138 52.037 0.044 0.000 0.757 140 A CB -1.341 17.652 19.000 -0.011 0.000 0.991 140 A HN 0.433 nan 8.150 nan 0.000 0.503 141 P HA 0.134 nan 4.420 nan 0.000 0.267 141 P C 0.105 177.341 177.300 -0.106 0.000 1.209 141 P CA 0.075 63.181 63.100 0.010 0.000 0.763 141 P CB 0.715 32.406 31.700 -0.016 0.000 0.816 142 R N 1.924 122.291 120.500 -0.222 0.000 2.210 142 R HA 0.077 4.417 4.340 -0.000 0.000 0.203 142 R C 0.197 176.200 176.300 -0.496 0.000 1.010 142 R CA 0.857 56.673 56.100 -0.474 0.000 1.008 142 R CB -0.013 29.832 30.300 -0.759 0.000 0.923 142 R HN 0.529 nan 8.270 nan 0.000 0.469 143 Y N -1.160 119.100 120.300 -0.066 0.000 2.509 143 Y HA 0.490 5.040 4.550 -0.000 0.000 0.341 143 Y C -0.215 175.613 175.900 -0.120 0.000 1.038 143 Y CA -1.248 56.802 58.100 -0.083 0.000 1.089 143 Y CB 1.639 40.039 38.460 -0.100 0.000 1.241 143 Y HN -0.362 nan 8.280 nan 0.000 0.468 144 V N 4.625 124.570 119.914 0.051 0.000 2.680 144 V HA 0.699 4.819 4.120 -0.000 0.000 0.309 144 V C -1.309 174.682 176.094 -0.172 0.000 1.052 144 V CA -0.813 61.413 62.300 -0.124 0.000 0.908 144 V CB 1.498 33.234 31.823 -0.145 0.000 1.001 144 V HN 0.636 nan 8.190 nan 0.000 0.431 145 I N 6.155 126.540 120.570 -0.307 0.000 2.569 145 I HA 0.538 4.708 4.170 -0.000 0.000 0.290 145 I C -0.854 175.149 176.117 -0.190 0.000 1.088 145 I CA -0.741 60.402 61.300 -0.262 0.000 1.047 145 I CB 1.665 39.422 38.000 -0.406 0.000 1.237 145 I HN 0.290 nan 8.210 nan 0.000 0.421 146 V N 6.807 126.592 119.914 -0.215 0.000 2.531 146 V HA 0.540 4.660 4.120 -0.000 0.000 0.301 146 V C -0.228 175.728 176.094 -0.230 0.000 1.034 146 V CA -0.369 61.777 62.300 -0.256 0.000 0.865 146 V CB 2.633 34.192 31.823 -0.440 0.000 0.995 146 V HN 0.527 nan 8.190 nan 0.000 0.424 147 I N 7.402 127.884 120.570 -0.147 0.000 2.468 147 I HA 0.376 4.546 4.170 -0.000 0.000 0.284 147 I C -2.542 173.505 176.117 -0.117 0.000 1.038 147 I CA -1.880 59.339 61.300 -0.135 0.000 1.083 147 I CB 2.874 40.805 38.000 -0.115 0.000 1.223 147 I HN 0.420 nan 8.210 nan 0.000 0.443 148 P HA 0.183 nan 4.420 nan 0.000 0.276 148 P C -0.756 176.566 177.300 0.037 0.000 1.235 148 P CA -0.138 62.934 63.100 -0.046 0.000 0.772 148 P CB 1.402 33.067 31.700 -0.059 0.000 0.871 149 V N 4.067 124.071 119.914 0.150 0.000 2.540 149 V HA 0.486 4.606 4.120 -0.000 0.000 0.302 149 V C 0.211 176.498 176.094 0.322 0.000 1.035 149 V CA -0.540 61.905 62.300 0.243 0.000 0.873 149 V CB 1.859 33.851 31.823 0.280 0.000 0.992 149 V HN 0.505 nan 8.190 nan 0.000 0.428 150 K N 3.857 124.421 120.400 0.273 0.000 2.397 150 K HA 0.602 4.922 4.320 -0.000 0.000 0.253 150 K C -0.856 175.920 176.600 0.293 0.000 0.932 150 K CA -0.735 55.709 56.287 0.261 0.000 0.795 150 K CB 1.863 34.466 32.500 0.173 0.000 1.159 150 K HN 0.659 nan 8.250 nan 0.000 0.424 151 K N 1.886 122.461 120.400 0.292 0.000 2.106 151 K HA 0.221 4.541 4.320 -0.000 0.000 0.246 151 K C -0.082 176.682 176.600 0.273 0.000 0.987 151 K CA -1.019 55.336 56.287 0.115 0.000 0.904 151 K CB 0.844 33.074 32.500 -0.451 0.000 1.071 151 K HN 0.728 nan 8.250 nan 0.000 0.453 152 N N -0.076 118.775 118.700 0.251 0.000 2.413 152 N HA 0.152 4.892 4.740 -0.000 0.000 0.266 152 N C 0.648 176.400 175.510 0.403 0.000 1.238 152 N CA -0.170 53.065 53.050 0.308 0.000 0.972 152 N CB 0.294 38.928 38.487 0.244 0.000 1.210 152 N HN 0.516 nan 8.380 nan 0.000 0.547 153 A N -0.285 122.734 122.820 0.332 0.000 1.958 153 A HA -0.229 4.091 4.320 -0.000 0.000 0.221 153 A C 1.865 179.603 177.584 0.257 0.000 1.178 153 A CA 1.485 53.707 52.037 0.308 0.000 0.642 153 A CB -0.821 18.294 19.000 0.193 0.000 0.816 153 A HN 0.765 nan 8.150 nan 0.000 0.453 154 E N -1.118 119.215 120.200 0.223 0.000 2.110 154 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 154 E C 1.844 178.431 176.600 -0.021 0.000 0.988 154 E CA 1.076 57.570 56.400 0.158 0.000 0.804 154 E CB -0.340 29.530 29.700 0.283 0.000 0.745 154 E HN 0.948 nan 8.360 nan 0.000 0.458 155 W N 0.134 121.265 121.300 -0.283 0.000 2.407 155 W HA -0.176 4.484 4.660 0.000 0.000 0.305 155 W C 1.303 177.537 176.519 -0.476 0.000 1.196 155 W CA 0.754 57.645 57.345 -0.758 0.000 1.311 155 W CB -0.852 28.111 29.460 -0.828 0.000 1.135 155 W HN 0.072 nan 8.180 nan 0.000 0.514 156 W N 1.098 122.432 121.300 0.057 0.000 2.465 156 W HA -0.120 4.540 4.660 -0.000 0.000 0.268 156 W C 1.679 178.130 176.519 -0.112 0.000 1.242 156 W CA 0.866 58.217 57.345 0.011 0.000 1.248 156 W CB -0.697 28.855 29.460 0.153 0.000 1.118 156 W HN -0.099 nan 8.180 nan 0.000 0.587 157 N N -0.306 118.438 118.700 0.073 0.000 2.398 157 N HA 0.069 4.808 4.740 -0.000 0.000 0.188 157 N C 0.370 175.821 175.510 -0.099 0.000 1.122 157 N CA 0.357 53.413 53.050 0.010 0.000 0.866 157 N CB -0.082 38.427 38.487 0.038 0.000 0.970 157 N HN -0.037 nan 8.380 nan 0.000 0.462 158 M N 0.646 120.092 119.600 -0.258 0.000 2.238 158 M HA 0.089 4.569 4.480 -0.000 0.000 0.347 158 M C 0.701 176.855 176.300 -0.242 0.000 1.173 158 M CA -0.321 54.786 55.300 -0.321 0.000 1.147 158 M CB 0.806 33.045 32.600 -0.602 0.000 1.547 158 M HN 0.112 nan 8.290 nan 0.000 0.455 159 S N 2.778 118.376 115.700 -0.170 0.000 2.559 159 S HA 0.063 4.533 4.470 -0.000 0.000 0.282 159 S C -2.055 172.472 174.600 -0.123 0.000 1.336 159 S CA -0.920 57.213 58.200 -0.111 0.000 1.037 159 S CB 0.104 63.255 63.200 -0.082 0.000 0.853 159 S HN 0.483 nan 8.310 nan 0.000 0.523 160 P HA -0.039 nan 4.420 nan 0.000 0.218 160 P C 1.054 178.364 177.300 0.016 0.000 1.149 160 P CA 1.131 64.245 63.100 0.022 0.000 0.817 160 P CB -0.003 31.725 31.700 0.046 0.000 0.785 161 E N 0.007 120.195 120.200 -0.020 0.000 2.077 161 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 161 E C 1.932 178.490 176.600 -0.071 0.000 0.989 161 E CA 1.280 57.666 56.400 -0.024 0.000 0.800 161 E CB -0.761 28.924 29.700 -0.025 0.000 0.746 161 E HN 0.412 nan 8.360 nan 0.000 0.452 162 E N 0.185 120.307 120.200 -0.131 0.000 2.072 162 E HA -0.106 4.243 4.350 -0.000 0.000 0.191 162 E C 2.163 178.590 176.600 -0.289 0.000 0.985 162 E CA 0.777 57.064 56.400 -0.189 0.000 0.801 162 E CB -0.026 29.536 29.700 -0.230 0.000 0.750 162 E HN 0.135 nan 8.360 nan 0.000 0.452 163 R N 0.357 120.617 120.500 -0.401 0.000 2.075 163 R HA -0.120 4.219 4.340 -0.000 0.000 0.232 163 R C 2.533 178.558 176.300 -0.458 0.000 1.126 163 R CA 0.827 56.557 56.100 -0.616 0.000 0.963 163 R CB -0.472 29.431 30.300 -0.661 0.000 0.858 163 R HN 0.135 nan 8.270 nan 0.000 0.435 164 L N 2.093 123.206 121.223 -0.184 0.000 1.990 164 L HA -0.249 4.091 4.340 -0.000 0.000 0.213 164 L C 2.282 179.096 176.870 -0.094 0.000 1.072 164 L CA 2.011 56.812 54.840 -0.065 0.000 0.755 164 L CB -0.554 41.590 42.059 0.140 0.000 0.889 164 L HN 0.042 nan 8.230 nan 0.000 0.432 165 K N -1.140 119.216 120.400 -0.073 0.000 2.147 165 K HA -0.184 4.136 4.320 -0.000 0.000 0.205 165 K C 1.867 178.444 176.600 -0.038 0.000 1.049 165 K CA 1.410 57.673 56.287 -0.039 0.000 0.936 165 K CB -0.141 32.341 32.500 -0.030 0.000 0.722 165 K HN 0.357 nan 8.250 nan 0.000 0.446 166 E N 0.606 120.764 120.200 -0.070 0.000 2.077 166 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 166 E C 1.911 178.521 176.600 0.017 0.000 0.989 166 E CA 1.067 57.476 56.400 0.015 0.000 0.800 166 E CB -0.120 29.643 29.700 0.106 0.000 0.746 166 E HN 0.400 nan 8.360 nan 0.000 0.452 167 M N 0.335 119.868 119.600 -0.111 0.000 2.476 167 M HA -0.036 4.444 4.480 -0.000 0.000 0.262 167 M C 1.533 177.846 176.300 0.022 0.000 1.079 167 M CA 0.925 56.142 55.300 -0.137 0.000 1.104 167 M CB -0.584 31.725 32.600 -0.485 0.000 1.409 167 M HN 0.103 nan 8.290 nan 0.000 0.467 168 E N -0.476 119.739 120.200 0.025 0.000 2.299 168 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 168 E C 2.091 178.733 176.600 0.069 0.000 0.998 168 E CA 0.371 56.806 56.400 0.059 0.000 0.851 168 E CB 0.292 30.017 29.700 0.042 0.000 0.795 168 E HN 0.206 nan 8.360 nan 0.000 0.492 169 V N 0.523 120.477 119.914 0.067 0.000 2.453 169 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 169 V C 2.155 178.300 176.094 0.086 0.000 1.048 169 V CA 1.980 64.318 62.300 0.064 0.000 1.049 169 V CB -0.381 31.475 31.823 0.054 0.000 0.672 169 V HN 0.329 nan 8.190 nan 0.000 0.457 170 H N 0.238 119.312 119.070 0.006 0.000 2.387 170 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 170 H C 2.261 177.604 175.328 0.025 0.000 1.090 170 H CA 2.276 58.328 56.048 0.008 0.000 1.332 170 H CB 0.020 29.777 29.762 -0.008 0.000 1.386 170 H HN 0.357 nan 8.280 nan 0.000 0.516 171 T N -0.915 113.731 114.554 0.153 0.000 2.896 171 T HA -0.086 4.264 4.350 -0.000 0.000 0.263 171 T C 1.902 176.632 174.700 0.050 0.000 1.050 171 T CA 1.357 63.522 62.100 0.108 0.000 1.140 171 T CB -0.302 68.654 68.868 0.147 0.000 0.877 171 T HN 0.432 nan 8.240 nan 0.000 0.457 172 T N 2.669 117.250 114.554 0.046 0.000 2.635 172 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 172 T C -0.411 174.306 174.700 0.028 0.000 1.040 172 T CA 1.397 63.518 62.100 0.035 0.000 1.156 172 T CB -1.080 67.806 68.868 0.030 0.000 0.863 172 T HN 0.421 nan 8.240 nan 0.000 0.430 173 P HA 0.145 nan 4.420 nan 0.000 0.257 173 P C 1.189 178.553 177.300 0.106 0.000 1.241 173 P CA 0.759 63.884 63.100 0.042 0.000 0.816 173 P CB -0.089 31.626 31.700 0.026 0.000 1.150 174 T N -2.872 111.720 114.554 0.063 0.000 3.010 174 T HA 0.098 4.448 4.350 -0.000 0.000 0.252 174 T C 1.988 176.792 174.700 0.175 0.000 1.047 174 T CA 0.117 62.283 62.100 0.109 0.000 1.140 174 T CB -1.154 67.656 68.868 -0.097 0.000 0.885 174 T HN -0.065 nan 8.240 nan 0.000 0.464 175 L N 1.440 122.723 121.223 0.100 0.000 2.137 175 L HA -0.135 4.205 4.340 -0.000 0.000 0.213 175 L C 3.257 180.170 176.870 0.072 0.000 1.085 175 L CA 1.363 56.259 54.840 0.093 0.000 0.760 175 L CB -0.798 41.300 42.059 0.066 0.000 0.893 175 L HN 0.415 nan 8.230 nan 0.000 0.434 176 A N -0.649 122.185 122.820 0.023 0.000 1.986 176 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 176 A C 1.877 179.380 177.584 -0.136 0.000 1.171 176 A CA 1.586 53.561 52.037 -0.103 0.000 0.640 176 A CB -0.846 18.014 19.000 -0.234 0.000 0.811 176 A HN 0.485 nan 8.150 nan 0.000 0.451 177 Y N -0.171 120.125 120.300 -0.006 0.000 2.578 177 Y HA 0.122 4.672 4.550 -0.000 0.000 0.297 177 Y C 1.780 177.708 175.900 0.047 0.000 1.176 177 Y CA 0.242 58.345 58.100 0.005 0.000 1.315 177 Y CB -0.306 38.146 38.460 -0.012 0.000 1.031 177 Y HN 0.195 nan 8.280 nan 0.000 0.524 178 L N -0.337 120.986 121.223 0.166 0.000 2.265 178 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 178 L C 2.211 179.147 176.870 0.111 0.000 1.117 178 L CA 0.928 55.868 54.840 0.166 0.000 0.782 178 L CB -0.579 41.566 42.059 0.142 0.000 0.914 178 L HN 0.291 nan 8.230 nan 0.000 0.441 179 V N -3.967 115.951 119.914 0.006 0.000 3.380 179 V HA -0.004 4.116 4.120 -0.000 0.000 0.268 179 V C 1.538 177.435 176.094 -0.329 0.000 1.168 179 V CA 1.582 63.812 62.300 -0.116 0.000 1.156 179 V CB -0.281 31.471 31.823 -0.119 0.000 0.785 179 V HN 0.388 nan 8.190 nan 0.000 0.487 180 N N -0.819 117.793 118.700 -0.147 0.000 2.325 180 N HA 0.261 5.001 4.740 -0.000 0.000 0.220 180 N C -0.054 175.532 175.510 0.125 0.000 1.176 180 N CA 0.577 53.553 53.050 -0.123 0.000 0.861 180 N CB 1.536 40.058 38.487 0.059 0.000 1.230 180 N HN 0.394 nan 8.380 nan 0.000 0.479 181 V N 0.797 120.891 119.914 0.300 0.000 2.823 181 V HA 0.480 4.600 4.120 -0.000 0.000 0.312 181 V C -0.601 175.777 176.094 0.473 0.000 1.072 181 V CA -0.881 61.676 62.300 0.429 0.000 0.937 181 V CB 2.524 34.586 31.823 0.399 0.000 1.013 181 V HN -0.117 nan 8.190 nan 0.000 0.430 182 K N 3.021 123.660 120.400 0.398 0.000 2.292 182 K HA 0.700 5.020 4.320 -0.000 0.000 0.257 182 K C -0.712 176.067 176.600 0.298 0.000 0.940 182 K CA -0.758 55.705 56.287 0.294 0.000 0.811 182 K CB 2.122 34.706 32.500 0.141 0.000 1.120 182 K HN 0.808 nan 8.250 nan 0.000 0.428 183 R N 1.470 122.122 120.500 0.253 0.000 2.740 183 R HA 0.546 4.886 4.340 -0.000 0.000 0.282 183 R C -1.117 175.222 176.300 0.065 0.000 0.969 183 R CA -1.136 55.039 56.100 0.125 0.000 0.918 183 R CB 1.999 32.464 30.300 0.275 0.000 1.175 183 R HN 0.328 nan 8.270 nan 0.000 0.464 184 K N 2.380 122.769 120.400 -0.019 0.000 2.498 184 K HA 0.385 4.705 4.320 -0.000 0.000 0.254 184 K C -1.875 174.709 176.600 -0.026 0.000 0.933 184 K CA -1.026 55.272 56.287 0.018 0.000 0.806 184 K CB 2.089 34.640 32.500 0.085 0.000 1.301 184 K HN 0.542 nan 8.250 nan 0.000 0.432 185 L N 4.304 125.469 121.223 -0.098 0.000 2.325 185 L HA 0.479 4.819 4.340 -0.000 0.000 0.281 185 L C -1.823 174.939 176.870 -0.179 0.000 1.004 185 L CA -0.179 54.615 54.840 -0.076 0.000 0.823 185 L CB 0.794 42.787 42.059 -0.110 0.000 1.236 185 L HN 0.572 nan 8.230 nan 0.000 0.415 186 Y N 2.924 123.223 120.300 -0.001 0.000 2.457 186 Y HA 0.553 5.103 4.550 -0.000 0.000 0.333 186 Y C -0.298 175.607 175.900 0.009 0.000 1.119 186 Y CA -0.506 57.637 58.100 0.072 0.000 1.143 186 Y CB 1.400 39.961 38.460 0.168 0.000 1.230 186 Y HN 0.581 nan 8.280 nan 0.000 0.469 187 H N -0.653 118.599 119.070 0.303 0.000 2.472 187 H HA 0.426 4.981 4.556 -0.000 0.000 0.338 187 H C -0.172 175.226 175.328 0.117 0.000 1.133 187 H CA -0.483 55.697 56.048 0.220 0.000 1.216 187 H CB 1.838 31.704 29.762 0.173 0.000 1.497 187 H HN 0.626 nan 8.280 nan 0.000 0.500 188 S N 0.311 116.071 115.700 0.100 0.000 2.651 188 S HA 0.036 4.506 4.470 -0.000 0.000 0.259 188 S C 0.081 174.674 174.600 -0.011 0.000 1.073 188 S CA -0.264 57.970 58.200 0.057 0.000 1.090 188 S CB 0.531 63.758 63.200 0.044 0.000 1.042 188 S HN 0.675 nan 8.310 nan 0.000 0.581 189 T N 2.349 116.849 114.554 -0.090 0.000 2.849 189 T HA 0.361 4.711 4.350 -0.000 0.000 0.289 189 T C 1.456 176.105 174.700 -0.086 0.000 1.010 189 T CA 1.091 63.111 62.100 -0.133 0.000 1.161 189 T CB 0.225 68.937 68.868 -0.260 0.000 0.989 189 T HN 0.585 nan 8.240 nan 0.000 0.523 190 G N 2.348 111.106 108.800 -0.070 0.000 2.284 190 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.247 190 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.247 190 G C 0.761 175.656 174.900 -0.008 0.000 1.012 190 G CA 0.385 45.459 45.100 -0.043 0.000 0.618 190 G HN 0.655 nan 8.290 nan 0.000 0.521 191 L N -0.571 120.660 121.223 0.013 0.000 2.515 191 L HA 0.490 4.830 4.340 -0.000 0.000 0.223 191 L C 0.878 177.769 176.870 0.035 0.000 1.079 191 L CA 0.689 55.554 54.840 0.043 0.000 0.857 191 L CB 0.311 42.427 42.059 0.094 0.000 1.050 191 L HN 0.254 nan 8.230 nan 0.000 0.476 192 D N -2.176 118.237 120.400 0.021 0.000 2.713 192 D HA 0.129 4.769 4.640 -0.000 0.000 0.306 192 D C -1.167 175.135 176.300 0.003 0.000 1.299 192 D CA -0.580 53.430 54.000 0.015 0.000 0.823 192 D CB 1.312 42.130 40.800 0.029 0.000 1.353 192 D HN -0.186 nan 8.370 nan 0.000 0.447 193 D N 0.814 121.216 120.400 0.003 0.000 2.885 193 D HA 0.204 4.844 4.640 -0.000 0.000 0.234 193 D C -0.390 175.918 176.300 0.012 0.000 1.129 193 D CA 0.674 54.677 54.000 0.005 0.000 0.991 193 D CB -0.057 40.745 40.800 0.004 0.000 1.137 193 D HN 0.156 nan 8.370 nan 0.000 0.459 194 T N -1.170 113.389 114.554 0.008 0.000 2.827 194 T HA 0.049 4.399 4.350 -0.000 0.000 0.328 194 T C -0.077 174.600 174.700 -0.038 0.000 1.598 194 T CA -0.629 61.482 62.100 0.018 0.000 1.043 194 T CB 1.644 70.528 68.868 0.026 0.000 1.447 194 T HN -0.240 nan 8.240 nan 0.000 0.491 195 D N 0.687 121.042 120.400 -0.075 0.000 2.162 195 D HA 0.238 4.877 4.640 -0.000 0.000 0.203 195 D C 0.156 175.966 176.300 -0.817 0.000 0.967 195 D CA 1.420 55.165 54.000 -0.425 0.000 0.840 195 D CB 0.137 40.683 40.800 -0.424 0.000 0.972 195 D HN 0.445 nan 8.370 nan 0.000 0.482 196 F N -0.828 119.198 119.950 0.127 0.000 2.645 196 F HA 0.474 5.001 4.527 -0.000 0.000 0.310 196 F C -0.502 175.307 175.800 0.014 0.000 1.102 196 F CA -1.064 56.972 58.000 0.061 0.000 0.952 196 F CB 1.641 40.654 39.000 0.023 0.000 1.326 196 F HN -0.411 nan 8.300 nan 0.000 0.456 197 I N 1.408 122.099 120.570 0.203 0.000 2.418 197 I HA 0.464 4.634 4.170 -0.000 0.000 0.287 197 I C -0.462 175.673 176.117 0.030 0.000 1.008 197 I CA -0.568 60.726 61.300 -0.010 0.000 1.104 197 I CB 2.212 40.081 38.000 -0.218 0.000 1.264 197 I HN 0.700 nan 8.210 nan 0.000 0.438 198 T N 2.426 116.949 114.554 -0.051 0.000 2.895 198 T HA 0.590 4.940 4.350 -0.000 0.000 0.283 198 T C -1.039 173.520 174.700 -0.236 0.000 1.014 198 T CA -0.710 61.327 62.100 -0.105 0.000 1.037 198 T CB 1.862 70.752 68.868 0.036 0.000 1.006 198 T HN 0.451 nan 8.240 nan 0.000 0.468 199 Y N 1.959 121.870 120.300 -0.647 0.000 2.354 199 Y HA 0.633 5.183 4.550 -0.000 0.000 0.330 199 Y C -2.283 173.192 175.900 -0.709 0.000 1.011 199 Y CA -1.747 56.105 58.100 -0.413 0.000 1.099 199 Y CB 1.340 39.825 38.460 0.041 0.000 1.179 199 Y HN 0.750 nan 8.280 nan 0.000 0.442 200 F N 3.357 122.941 119.950 -0.609 0.000 2.578 200 F HA 0.526 5.053 4.527 -0.000 0.000 0.311 200 F C -0.665 174.806 175.800 -0.548 0.000 1.094 200 F CA -0.943 56.831 58.000 -0.376 0.000 0.923 200 F CB 2.322 41.221 39.000 -0.170 0.000 1.230 200 F HN 0.367 nan 8.300 nan 0.000 0.450 201 E N 1.156 121.301 120.200 -0.092 0.000 2.191 201 E HA 0.561 4.911 4.350 -0.000 0.000 0.263 201 E C -0.992 175.643 176.600 0.058 0.000 0.881 201 E CA -0.647 55.711 56.400 -0.071 0.000 0.757 201 E CB 2.559 32.249 29.700 -0.016 0.000 1.147 201 E HN 0.557 nan 8.360 nan 0.000 0.414 202 T N 1.104 115.684 114.554 0.043 0.000 2.868 202 T HA 0.153 4.503 4.350 -0.000 0.000 0.306 202 T C -0.538 174.286 174.700 0.207 0.000 1.224 202 T CA -0.465 61.737 62.100 0.170 0.000 1.012 202 T CB 1.666 70.611 68.868 0.129 0.000 1.221 202 T HN 0.386 nan 8.240 nan 0.000 0.499 203 D N 0.597 121.143 120.400 0.244 0.000 2.367 203 D HA 0.183 4.823 4.640 -0.000 0.000 0.207 203 D C -0.277 176.178 176.300 0.259 0.000 1.034 203 D CA 0.146 54.282 54.000 0.226 0.000 0.861 203 D CB 0.434 41.327 40.800 0.154 0.000 0.943 203 D HN 0.365 nan 8.370 nan 0.000 0.515 204 D N 0.396 120.916 120.400 0.201 0.000 2.464 204 D HA 0.134 4.774 4.640 -0.000 0.000 0.243 204 D C 1.116 177.488 176.300 0.121 0.000 1.104 204 D CA -0.269 53.820 54.000 0.148 0.000 0.883 204 D CB 0.760 41.633 40.800 0.122 0.000 1.050 204 D HN 0.085 nan 8.370 nan 0.000 0.524 205 L N 1.664 122.913 121.223 0.043 0.000 2.156 205 L HA -0.088 4.251 4.340 -0.000 0.000 0.208 205 L C 2.132 179.022 176.870 0.034 0.000 1.095 205 L CA 0.885 55.710 54.840 -0.026 0.000 0.770 205 L CB -0.213 41.714 42.059 -0.220 0.000 0.914 205 L HN 0.322 nan 8.230 nan 0.000 0.439 206 T N 0.098 114.670 114.554 0.030 0.000 2.708 206 T HA -0.177 4.172 4.350 -0.000 0.000 0.266 206 T C 2.076 176.810 174.700 0.057 0.000 1.037 206 T CA 1.348 63.467 62.100 0.030 0.000 1.146 206 T CB -0.280 68.606 68.868 0.028 0.000 0.865 206 T HN 0.432 nan 8.240 nan 0.000 0.435 207 A N 0.901 123.785 122.820 0.106 0.000 1.933 207 A HA -0.025 4.294 4.320 -0.000 0.000 0.218 207 A C 2.024 179.664 177.584 0.094 0.000 1.175 207 A CA 1.272 53.418 52.037 0.181 0.000 0.628 207 A CB -0.982 18.160 19.000 0.237 0.000 0.814 207 A HN 0.458 nan 8.150 nan 0.000 0.444 208 F N 1.379 121.277 119.950 -0.087 0.000 2.186 208 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 208 F C 2.183 177.820 175.800 -0.272 0.000 1.090 208 F CA 1.647 59.514 58.000 -0.221 0.000 1.307 208 F CB -0.234 38.646 39.000 -0.200 0.000 1.019 208 F HN 0.423 nan 8.300 nan 0.000 0.489 209 N N 0.323 118.973 118.700 -0.083 0.000 2.084 209 N HA -0.240 4.500 4.740 -0.000 0.000 0.190 209 N C 1.590 176.965 175.510 -0.225 0.000 1.030 209 N CA 1.558 54.514 53.050 -0.156 0.000 0.849 209 N CB -0.420 38.029 38.487 -0.064 0.000 1.012 209 N HN 0.276 nan 8.380 nan 0.000 0.423 210 N N 1.406 120.012 118.700 -0.156 0.000 2.104 210 N HA -0.174 4.565 4.740 -0.000 0.000 0.190 210 N C 1.915 177.236 175.510 -0.315 0.000 1.024 210 N CA 0.826 53.799 53.050 -0.129 0.000 0.853 210 N CB -0.583 37.928 38.487 0.040 0.000 1.008 210 N HN 0.336 nan 8.380 nan 0.000 0.424 211 L N 0.975 121.779 121.223 -0.698 0.000 1.989 211 L HA -0.089 4.251 4.340 -0.000 0.000 0.211 211 L C 2.159 178.605 176.870 -0.706 0.000 1.071 211 L CA 1.638 55.811 54.840 -1.111 0.000 0.749 211 L CB -0.655 40.485 42.059 -1.531 0.000 0.890 211 L HN 0.046 nan 8.230 nan 0.000 0.431 212 M N -0.808 118.345 119.600 -0.745 0.000 2.195 212 M HA -0.229 4.251 4.480 -0.000 0.000 0.260 212 M C 2.385 178.585 176.300 -0.166 0.000 1.066 212 M CA 1.751 56.752 55.300 -0.498 0.000 1.089 212 M CB -1.091 31.147 32.600 -0.603 0.000 1.377 212 M HN 0.393 nan 8.290 nan 0.000 0.411 213 L N -1.158 119.958 121.223 -0.179 0.000 2.093 213 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 213 L C 2.553 179.386 176.870 -0.062 0.000 1.085 213 L CA 0.755 55.553 54.840 -0.070 0.000 0.755 213 L CB -0.525 41.491 42.059 -0.071 0.000 0.904 213 L HN 0.235 nan 8.230 nan 0.000 0.435 214 S N -0.178 115.453 115.700 -0.116 0.000 2.374 214 S HA -0.182 4.288 4.470 -0.000 0.000 0.227 214 S C 1.783 176.340 174.600 -0.071 0.000 1.037 214 S CA 1.374 59.521 58.200 -0.088 0.000 1.024 214 S CB -0.129 62.999 63.200 -0.121 0.000 0.861 214 S HN 0.174 nan 8.310 nan 0.000 0.456 215 L N 0.696 121.878 121.223 -0.070 0.000 2.249 215 L HA 0.318 4.658 4.340 -0.000 0.000 0.207 215 L C 2.369 179.256 176.870 0.028 0.000 1.090 215 L CA 1.062 55.897 54.840 -0.008 0.000 0.802 215 L CB -1.201 40.881 42.059 0.037 0.000 0.947 215 L HN 0.253 nan 8.230 nan 0.000 0.453 216 A N -1.295 121.562 122.820 0.060 0.000 2.070 216 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 216 A C 1.975 179.490 177.584 -0.114 0.000 1.159 216 A CA 1.197 53.187 52.037 -0.080 0.000 0.656 216 A CB -0.386 18.651 19.000 0.061 0.000 0.800 216 A HN 0.545 nan 8.150 nan 0.000 0.453 217 Q N -0.350 119.412 119.800 -0.064 0.000 2.280 217 Q HA 0.217 4.557 4.340 -0.000 0.000 0.202 217 Q C -0.038 175.924 176.000 -0.062 0.000 0.903 217 Q CA 0.090 55.855 55.803 -0.063 0.000 0.948 217 Q CB 0.315 29.027 28.738 -0.042 0.000 1.058 217 Q HN 0.638 nan 8.270 nan 0.000 0.493 218 V N -3.879 115.994 119.914 -0.068 0.000 3.046 218 V HA 0.349 4.469 4.120 -0.000 0.000 0.316 218 V C 0.881 176.934 176.094 -0.068 0.000 1.104 218 V CA -1.008 61.266 62.300 -0.045 0.000 1.006 218 V CB 1.982 33.800 31.823 -0.008 0.000 1.058 218 V HN -0.077 nan 8.190 nan 0.000 0.440 219 K N 0.625 121.006 120.400 -0.031 0.000 2.059 219 K HA -0.248 4.072 4.320 -0.000 0.000 0.212 219 K C 1.972 178.559 176.600 -0.021 0.000 1.050 219 K CA 2.441 58.710 56.287 -0.030 0.000 0.927 219 K CB -0.235 32.305 32.500 0.067 0.000 0.714 219 K HN 0.971 nan 8.250 nan 0.000 0.447 220 E N 0.639 120.881 120.200 0.069 0.000 2.147 220 E HA -0.308 4.042 4.350 -0.000 0.000 0.199 220 E C 1.711 178.112 176.600 -0.332 0.000 1.005 220 E CA 1.544 57.976 56.400 0.053 0.000 0.810 220 E CB -0.321 29.353 29.700 -0.044 0.000 0.736 220 E HN 0.479 nan 8.360 nan 0.000 0.460 221 N N 0.264 118.747 118.700 -0.362 0.000 2.364 221 N HA -0.161 4.579 4.740 -0.000 0.000 0.183 221 N C 1.546 176.704 175.510 -0.586 0.000 1.022 221 N CA 0.657 53.379 53.050 -0.548 0.000 0.883 221 N CB 0.036 38.251 38.487 -0.453 0.000 0.965 221 N HN 0.148 nan 8.380 nan 0.000 0.438 222 K N -0.499 119.564 120.400 -0.562 0.000 2.280 222 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 222 K C 0.708 176.852 176.600 -0.760 0.000 1.047 222 K CA 1.020 56.897 56.287 -0.682 0.000 0.942 222 K CB 0.006 32.008 32.500 -0.829 0.000 0.739 222 K HN 0.269 nan 8.250 nan 0.000 0.457 223 F N -0.499 119.234 119.950 -0.362 0.000 2.695 223 F HA 0.086 4.613 4.527 -0.000 0.000 0.303 223 F C 0.513 176.151 175.800 -0.270 0.000 1.091 223 F CA -0.456 57.391 58.000 -0.254 0.000 1.300 223 F CB 0.099 39.007 39.000 -0.152 0.000 1.071 223 F HN -0.071 nan 8.300 nan 0.000 0.578 224 H N 1.305 120.307 119.070 -0.113 0.000 2.975 224 H HA 0.116 4.672 4.556 -0.000 0.000 0.303 224 H C 1.255 176.565 175.328 -0.030 0.000 1.023 224 H CA 0.186 56.169 56.048 -0.108 0.000 1.473 224 H CB 1.420 31.009 29.762 -0.289 0.000 1.498 224 H HN 0.128 nan 8.280 nan 0.000 0.549 225 V N 1.431 121.449 119.914 0.174 0.000 3.643 225 V HA 0.291 4.411 4.120 -0.000 0.000 0.280 225 V C 0.809 176.984 176.094 0.134 0.000 1.351 225 V CA 0.116 62.493 62.300 0.129 0.000 1.073 225 V CB 0.112 32.007 31.823 0.120 0.000 0.863 225 V HN 0.538 nan 8.190 nan 0.000 0.436 226 R N -0.731 119.871 120.500 0.170 0.000 2.564 226 R HA 0.409 4.749 4.340 -0.000 0.000 0.284 226 R C -2.344 174.085 176.300 0.215 0.000 1.031 226 R CA -0.564 55.629 56.100 0.156 0.000 0.904 226 R CB 1.998 32.364 30.300 0.111 0.000 1.199 226 R HN 0.274 nan 8.270 nan 0.000 0.443 227 W N 5.588 126.841 121.300 -0.078 0.000 1.375 227 W HA 0.442 5.102 4.660 -0.000 0.000 0.310 227 W C -0.261 176.189 176.519 -0.115 0.000 0.887 227 W CA 0.549 57.788 57.345 -0.175 0.000 1.672 227 W CB 0.756 30.068 29.460 -0.247 0.000 1.824 227 W HN 1.045 nan 8.180 nan 0.000 0.448 228 G N 0.340 109.096 108.800 -0.074 0.000 2.253 228 G HA2 0.024 3.984 3.960 -0.000 0.000 0.190 228 G HA3 0.024 3.984 3.960 -0.000 0.000 0.190 228 G C 0.174 175.040 174.900 -0.056 0.000 1.274 228 G CA -0.199 44.832 45.100 -0.114 0.000 1.275 228 G HN 0.580 nan 8.290 nan 0.000 0.518 229 S N 1.571 117.245 115.700 -0.043 0.000 3.310 229 S HA -0.082 4.387 4.470 -0.000 0.000 0.381 229 S C -2.137 172.440 174.600 -0.038 0.000 0.908 229 S CA 1.354 59.539 58.200 -0.025 0.000 1.333 229 S CB -1.139 62.065 63.200 0.007 0.000 0.931 229 S HN 0.840 nan 8.310 nan 0.000 0.570 230 P HA 0.397 nan 4.420 nan 0.000 0.292 230 P C -0.426 176.798 177.300 -0.126 0.000 1.283 230 P CA -0.493 62.557 63.100 -0.084 0.000 0.835 230 P CB 0.853 32.500 31.700 -0.088 0.000 1.017 231 T N 2.236 116.716 114.554 -0.124 0.000 2.738 231 T HA 0.251 4.601 4.350 -0.000 0.000 0.294 231 T C 0.091 174.695 174.700 -0.160 0.000 0.914 231 T CA 0.356 62.362 62.100 -0.156 0.000 1.052 231 T CB -0.685 68.092 68.868 -0.152 0.000 0.897 231 T HN 0.273 nan 8.240 nan 0.000 0.522 232 T N 5.195 119.622 114.554 -0.213 0.000 2.743 232 T HA 0.488 4.838 4.350 -0.000 0.000 0.292 232 T C -0.547 174.034 174.700 -0.199 0.000 0.972 232 T CA -0.671 61.284 62.100 -0.241 0.000 0.967 232 T CB 0.644 69.255 68.868 -0.428 0.000 0.926 232 T HN 0.328 nan 8.240 nan 0.000 0.459 233 L N 3.623 124.781 121.223 -0.108 0.000 2.372 233 L HA 0.866 5.206 4.340 -0.000 0.000 0.273 233 L C -0.108 176.786 176.870 0.041 0.000 0.989 233 L CA -0.071 54.726 54.840 -0.072 0.000 0.841 233 L CB 0.903 42.886 42.059 -0.127 0.000 1.225 233 L HN 0.703 nan 8.230 nan 0.000 0.414 234 G N 2.096 110.984 108.800 0.147 0.000 3.183 234 G HA2 0.622 4.582 3.960 -0.000 0.000 0.247 234 G HA3 0.622 4.582 3.960 -0.000 0.000 0.247 234 G C -1.247 173.799 174.900 0.244 0.000 1.211 234 G CA -0.450 44.791 45.100 0.234 0.000 0.835 234 G HN 0.515 nan 8.290 nan 0.000 0.604 235 T N 0.266 114.955 114.554 0.226 0.000 2.881 235 T HA 0.514 4.864 4.350 -0.000 0.000 0.290 235 T C -0.576 174.088 174.700 -0.061 0.000 1.000 235 T CA -0.250 61.906 62.100 0.093 0.000 0.978 235 T CB 0.986 69.945 68.868 0.152 0.000 0.997 235 T HN 0.326 nan 8.240 nan 0.000 0.443 236 I N 5.863 126.284 120.570 -0.248 0.000 2.337 236 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 236 I C 0.360 176.146 176.117 -0.551 0.000 1.046 236 I CA -0.284 60.877 61.300 -0.231 0.000 1.324 236 I CB 0.244 38.187 38.000 -0.096 0.000 1.409 236 I HN 0.511 nan 8.210 nan 0.000 0.494 237 H N 3.004 121.985 119.070 -0.148 0.000 2.960 237 H HA 0.305 4.861 4.556 -0.000 0.000 0.338 237 H C -0.353 174.861 175.328 -0.190 0.000 1.261 237 H CA -0.845 55.117 56.048 -0.144 0.000 1.136 237 H CB 1.979 31.668 29.762 -0.122 0.000 1.875 237 H HN 0.535 nan 8.280 nan 0.000 0.550 238 S N 1.112 116.815 115.700 0.006 0.000 2.560 238 S HA 0.019 4.489 4.470 -0.000 0.000 0.284 238 S C -1.833 172.703 174.600 -0.107 0.000 1.327 238 S CA -0.745 57.416 58.200 -0.065 0.000 1.055 238 S CB 1.141 64.317 63.200 -0.040 0.000 0.868 238 S HN 0.339 nan 8.310 nan 0.000 0.506 239 P HA -0.186 nan 4.420 nan 0.000 0.216 239 P C 1.464 178.692 177.300 -0.119 0.000 1.153 239 P CA 1.857 64.865 63.100 -0.154 0.000 0.858 239 P CB -0.077 31.575 31.700 -0.080 0.000 0.789 240 E N -0.515 119.643 120.200 -0.071 0.000 2.051 240 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 240 E C 1.442 177.992 176.600 -0.083 0.000 0.991 240 E CA 1.287 57.651 56.400 -0.059 0.000 0.799 240 E CB -1.182 28.499 29.700 -0.032 0.000 0.748 240 E HN 0.126 nan 8.360 nan 0.000 0.449 241 D N 0.847 121.194 120.400 -0.088 0.000 2.221 241 D HA -0.117 4.523 4.640 -0.000 0.000 0.204 241 D C 2.117 178.310 176.300 -0.179 0.000 0.982 241 D CA 1.005 54.932 54.000 -0.122 0.000 0.857 241 D CB -0.064 40.667 40.800 -0.115 0.000 0.934 241 D HN 0.133 nan 8.370 nan 0.000 0.475 242 V N 1.558 121.370 119.914 -0.171 0.000 2.220 242 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 242 V C 2.487 178.462 176.094 -0.198 0.000 1.049 242 V CA 1.147 63.330 62.300 -0.195 0.000 1.003 242 V CB -0.393 31.283 31.823 -0.245 0.000 0.634 242 V HN 0.172 nan 8.190 nan 0.000 0.444 243 I N -0.109 120.333 120.570 -0.214 0.000 2.264 243 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 243 I C 2.416 178.506 176.117 -0.045 0.000 1.111 243 I CA 1.686 62.887 61.300 -0.165 0.000 1.382 243 I CB -1.329 36.598 38.000 -0.122 0.000 1.060 243 I HN 0.386 nan 8.210 nan 0.000 0.418 244 K N 0.774 121.142 120.400 -0.054 0.000 2.147 244 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 244 K C 2.132 178.718 176.600 -0.024 0.000 1.049 244 K CA 1.412 57.682 56.287 -0.028 0.000 0.936 244 K CB -0.062 32.408 32.500 -0.050 0.000 0.722 244 K HN 0.327 nan 8.250 nan 0.000 0.446 245 A N 0.493 123.276 122.820 -0.061 0.000 2.067 245 A HA -0.008 4.311 4.320 -0.000 0.000 0.217 245 A C 1.812 179.411 177.584 0.026 0.000 1.156 245 A CA 0.806 52.812 52.037 -0.052 0.000 0.683 245 A CB -0.172 18.753 19.000 -0.125 0.000 0.808 245 A HN 0.162 nan 8.150 nan 0.000 0.455 246 L N -1.191 120.068 121.223 0.060 0.000 2.509 246 L HA 0.049 4.389 4.340 -0.000 0.000 0.222 246 L C 2.799 179.891 176.870 0.370 0.000 1.123 246 L CA 0.512 55.456 54.840 0.173 0.000 0.856 246 L CB -0.275 41.824 42.059 0.066 0.000 0.985 246 L HN 0.400 nan 8.230 nan 0.000 0.456 247 A N 0.615 123.589 122.820 0.257 0.000 1.855 247 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 247 A C 0.860 178.462 177.584 0.031 0.000 1.191 247 A CA 1.296 53.450 52.037 0.195 0.000 0.613 247 A CB -0.581 18.468 19.000 0.083 0.000 0.829 247 A HN 0.456 nan 8.150 nan 0.000 0.442 248 D N 0.000 120.416 120.400 0.027 0.000 6.856 248 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 248 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 248 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683