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 1wmw_1_D DATA FIRST_RESID 2 DATA SEQUENCE VPAPEAIRQA LQERLLARLD HPDPLYRDLL QDYPRRGGKM LRGLLTVYSA DATA SEQUENCE LAHGAPLEAG LEAATALELF QNWVLVHDDI EDGSEERRGR PALHRLHPMP DATA SEQUENCE LALNAGDAMH AEMWGLLAEG LARGLFPPEV LLEFHEVVRR TAYGQHLDLL DATA SEQUENCE WTLGGTFDLR PEDYFRMVAH KAAYYTAVAP LRLGALLAGK TPPAAYEEGG DATA SEQUENCE LRLGTAFQIV DDVLNLEGGE AYGKERAGDL YEGKRTLILL RFLEEAPPEE DATA SEQUENCE RARALALLAL PREAKPEAEV GWLLERLLAS RALAWAKAEA KRLQAEGLAL DATA SEQUENCE LEAAFQDLPG KEALDHLRGL LAAL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.112 176.094 0.030 0.000 1.182 2 V CA 0.000 62.332 62.300 0.053 0.000 1.235 2 V CB 0.000 31.876 31.823 0.088 0.000 1.184 3 P HA 0.566 nan 4.420 nan 0.000 0.272 3 P C -0.140 177.153 177.300 -0.012 0.000 1.223 3 P CA -0.005 63.089 63.100 -0.011 0.000 0.784 3 P CB 0.629 32.304 31.700 -0.041 0.000 0.923 4 A N 4.227 127.043 122.820 -0.006 0.000 2.425 4 A HA 0.251 4.571 4.320 -0.001 0.000 0.242 4 A C -1.279 176.311 177.584 0.010 0.000 1.077 4 A CA -0.806 51.234 52.037 0.005 0.000 0.781 4 A CB -0.744 18.268 19.000 0.020 0.000 1.020 4 A HN 0.428 nan 8.150 nan 0.000 0.494 5 P HA -0.219 nan 4.420 nan 0.000 0.216 5 P C 1.301 178.608 177.300 0.012 0.000 1.153 5 P CA 1.749 64.888 63.100 0.064 0.000 0.858 5 P CB 0.085 31.856 31.700 0.118 0.000 0.789 6 E N -0.060 120.151 120.200 0.017 0.000 2.208 6 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 6 E C 1.796 178.391 176.600 -0.008 0.000 0.988 6 E CA 1.464 57.867 56.400 0.006 0.000 0.828 6 E CB -1.046 28.661 29.700 0.012 0.000 0.763 6 E HN 0.167 nan 8.360 nan 0.000 0.478 7 A N 1.621 124.433 122.820 -0.014 0.000 1.930 7 A HA 0.056 4.375 4.320 -0.001 0.000 0.215 7 A C 2.350 179.910 177.584 -0.041 0.000 1.176 7 A CA 0.732 52.756 52.037 -0.022 0.000 0.632 7 A CB -0.484 18.504 19.000 -0.019 0.000 0.819 7 A HN 0.210 nan 8.150 nan 0.000 0.445 8 I N -0.742 119.787 120.570 -0.068 0.000 2.252 8 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 8 I C 2.722 178.795 176.117 -0.073 0.000 1.102 8 I CA 1.099 62.335 61.300 -0.107 0.000 1.385 8 I CB -0.333 37.540 38.000 -0.212 0.000 1.064 8 I HN 0.282 nan 8.210 nan 0.000 0.414 9 R N 0.346 120.815 120.500 -0.051 0.000 2.081 9 R HA -0.235 4.104 4.340 -0.001 0.000 0.235 9 R C 2.294 178.583 176.300 -0.019 0.000 1.131 9 R CA 1.554 57.636 56.100 -0.030 0.000 0.960 9 R CB -0.442 29.849 30.300 -0.014 0.000 0.856 9 R HN 0.473 nan 8.270 nan 0.000 0.436 10 Q N 0.469 120.259 119.800 -0.017 0.000 2.084 10 Q HA -0.159 4.180 4.340 -0.001 0.000 0.202 10 Q C 2.028 178.021 176.000 -0.012 0.000 0.978 10 Q CA 1.720 57.516 55.803 -0.010 0.000 0.844 10 Q CB -0.061 28.671 28.738 -0.009 0.000 0.898 10 Q HN 0.370 nan 8.270 nan 0.000 0.426 11 A N 0.744 123.551 122.820 -0.021 0.000 1.877 11 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 11 A C 2.053 179.629 177.584 -0.015 0.000 1.186 11 A CA 1.205 53.230 52.037 -0.020 0.000 0.620 11 A CB -0.699 18.282 19.000 -0.031 0.000 0.822 11 A HN 0.448 nan 8.150 nan 0.000 0.443 12 L N -1.173 120.038 121.223 -0.020 0.000 2.046 12 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 12 L C 2.885 179.757 176.870 0.004 0.000 1.077 12 L CA 1.805 56.640 54.840 -0.008 0.000 0.747 12 L CB -0.591 41.459 42.059 -0.015 0.000 0.896 12 L HN 0.475 nan 8.230 nan 0.000 0.432 13 Q N 0.796 120.597 119.800 0.002 0.000 2.084 13 Q HA -0.239 4.100 4.340 -0.001 0.000 0.202 13 Q C 2.038 178.045 176.000 0.011 0.000 0.978 13 Q CA 2.121 57.929 55.803 0.010 0.000 0.844 13 Q CB -0.078 28.665 28.738 0.008 0.000 0.898 13 Q HN 0.639 nan 8.270 nan 0.000 0.426 14 E N -0.560 119.643 120.200 0.006 0.000 2.110 14 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 14 E C 2.048 178.654 176.600 0.009 0.000 0.988 14 E CA 1.001 57.405 56.400 0.007 0.000 0.804 14 E CB -0.324 29.377 29.700 0.003 0.000 0.745 14 E HN 0.280 nan 8.360 nan 0.000 0.458 15 R N 0.167 120.672 120.500 0.008 0.000 2.075 15 R HA -0.062 4.277 4.340 -0.001 0.000 0.232 15 R C 2.500 178.811 176.300 0.018 0.000 1.126 15 R CA 1.123 57.229 56.100 0.011 0.000 0.963 15 R CB -0.388 29.918 30.300 0.010 0.000 0.858 15 R HN 0.174 nan 8.270 nan 0.000 0.435 16 L N 1.087 122.323 121.223 0.021 0.000 2.017 16 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 16 L C 1.866 178.752 176.870 0.027 0.000 1.073 16 L CA 1.706 56.563 54.840 0.029 0.000 0.745 16 L CB -0.355 41.725 42.059 0.034 0.000 0.894 16 L HN 0.142 nan 8.230 nan 0.000 0.432 17 L N -0.840 120.397 121.223 0.023 0.000 2.093 17 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 17 L C 2.627 179.510 176.870 0.021 0.000 1.085 17 L CA 0.995 55.848 54.840 0.022 0.000 0.755 17 L CB -0.945 41.127 42.059 0.021 0.000 0.904 17 L HN 0.360 nan 8.230 nan 0.000 0.435 18 A N 0.090 122.921 122.820 0.019 0.000 1.969 18 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 18 A C 2.346 179.942 177.584 0.021 0.000 1.169 18 A CA 1.456 53.503 52.037 0.017 0.000 0.635 18 A CB -0.413 18.594 19.000 0.011 0.000 0.810 18 A HN 0.233 nan 8.150 nan 0.000 0.445 19 R N -0.472 120.042 120.500 0.022 0.000 2.189 19 R HA 0.118 4.458 4.340 -0.001 0.000 0.223 19 R C 1.183 177.502 176.300 0.031 0.000 1.092 19 R CA 0.955 57.071 56.100 0.027 0.000 0.989 19 R CB -0.393 29.923 30.300 0.027 0.000 0.876 19 R HN 0.514 nan 8.270 nan 0.000 0.457 20 L N -0.035 121.202 121.223 0.024 0.000 2.667 20 L HA 0.217 4.556 4.340 -0.001 0.000 0.232 20 L C 0.014 176.901 176.870 0.028 0.000 1.138 20 L CA -0.488 54.358 54.840 0.011 0.000 0.921 20 L CB 0.068 42.120 42.059 -0.012 0.000 1.180 20 L HN 0.068 nan 8.230 nan 0.000 0.487 21 D N 0.507 120.936 120.400 0.047 0.000 2.362 21 D HA 0.107 4.746 4.640 -0.001 0.000 0.242 21 D C -0.447 175.934 176.300 0.134 0.000 1.132 21 D CA 0.577 54.617 54.000 0.067 0.000 0.907 21 D CB 0.616 41.441 40.800 0.041 0.000 1.195 21 D HN 0.002 nan 8.370 nan 0.000 0.429 22 H N 1.967 121.063 119.070 0.043 0.000 3.079 22 H HA 0.197 4.752 4.556 -0.001 0.000 0.356 22 H C -2.147 173.228 175.328 0.077 0.000 1.221 22 H CA -1.224 54.876 56.048 0.086 0.000 1.185 22 H CB 2.393 32.258 29.762 0.171 0.000 1.882 22 H HN 0.232 nan 8.280 nan 0.000 0.543 23 P HA -0.095 nan 4.420 nan 0.000 0.225 23 P C 0.226 177.614 177.300 0.147 0.000 1.148 23 P CA 0.839 63.930 63.100 -0.015 0.000 0.779 23 P CB 0.402 32.031 31.700 -0.118 0.000 0.780 24 D N 0.228 120.872 120.400 0.407 0.000 2.396 24 D HA 0.141 4.780 4.640 -0.001 0.000 0.225 24 D C -1.739 174.701 176.300 0.234 0.000 1.121 24 D CA -2.525 51.650 54.000 0.291 0.000 0.853 24 D CB 1.292 42.259 40.800 0.277 0.000 1.043 24 D HN -0.086 nan 8.370 nan 0.000 0.500 25 P HA -0.098 nan 4.420 nan 0.000 0.216 25 P C 1.645 179.006 177.300 0.101 0.000 1.150 25 P CA 0.863 64.028 63.100 0.109 0.000 0.837 25 P CB 0.323 32.069 31.700 0.078 0.000 0.786 26 L N -2.856 118.430 121.223 0.105 0.000 2.093 26 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 26 L C 2.551 179.485 176.870 0.107 0.000 1.085 26 L CA 1.472 56.370 54.840 0.097 0.000 0.755 26 L CB -0.841 41.272 42.059 0.088 0.000 0.904 26 L HN 0.001 nan 8.230 nan 0.000 0.435 27 Y N 0.756 121.023 120.300 -0.055 0.000 2.184 27 Y HA -0.227 4.322 4.550 -0.001 0.000 0.290 27 Y C 3.014 178.852 175.900 -0.104 0.000 1.129 27 Y CA 1.287 59.302 58.100 -0.141 0.000 1.144 27 Y CB 0.041 38.322 38.460 -0.298 0.000 0.995 27 Y HN -0.006 nan 8.280 nan 0.000 0.513 28 R N 0.600 121.113 120.500 0.021 0.000 2.096 28 R HA -0.221 4.118 4.340 -0.001 0.000 0.240 28 R C 1.509 177.774 176.300 -0.058 0.000 1.139 28 R CA 2.381 58.468 56.100 -0.022 0.000 0.952 28 R CB -0.523 29.829 30.300 0.087 0.000 0.854 28 R HN 0.359 nan 8.270 nan 0.000 0.436 29 D N 0.693 121.088 120.400 -0.007 0.000 2.144 29 D HA -0.169 4.471 4.640 -0.001 0.000 0.199 29 D C 1.847 178.130 176.300 -0.028 0.000 0.984 29 D CA 0.907 54.913 54.000 0.009 0.000 0.834 29 D CB -0.231 40.601 40.800 0.053 0.000 0.955 29 D HN 0.213 nan 8.370 nan 0.000 0.465 30 L N 0.505 121.661 121.223 -0.111 0.000 2.027 30 L HA -0.088 4.251 4.340 -0.001 0.000 0.206 30 L C 2.100 178.836 176.870 -0.224 0.000 1.074 30 L CA 1.420 56.122 54.840 -0.230 0.000 0.745 30 L CB -0.469 41.391 42.059 -0.331 0.000 0.898 30 L HN 0.006 nan 8.230 nan 0.000 0.433 31 L N -1.072 119.976 121.223 -0.292 0.000 2.093 31 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 31 L C 2.381 179.186 176.870 -0.110 0.000 1.085 31 L CA 1.164 55.851 54.840 -0.254 0.000 0.755 31 L CB -0.640 41.210 42.059 -0.348 0.000 0.904 31 L HN 0.414 nan 8.230 nan 0.000 0.435 32 Q N -0.680 119.081 119.800 -0.065 0.000 2.425 32 Q HA -0.124 4.215 4.340 -0.001 0.000 0.204 32 Q C 1.484 177.518 176.000 0.056 0.000 0.933 32 Q CA 0.192 55.997 55.803 0.004 0.000 0.939 32 Q CB 0.069 28.812 28.738 0.009 0.000 1.044 32 Q HN 0.388 nan 8.270 nan 0.000 0.513 33 D N 0.881 121.322 120.400 0.069 0.000 2.103 33 D HA -0.230 4.409 4.640 -0.001 0.000 0.190 33 D C 1.411 177.865 176.300 0.258 0.000 0.997 33 D CA 1.575 55.669 54.000 0.156 0.000 0.833 33 D CB -0.184 40.727 40.800 0.185 0.000 0.961 33 D HN 0.377 nan 8.370 nan 0.000 0.447 34 Y N 0.294 120.609 120.300 0.024 0.000 2.145 34 Y HA -0.128 4.422 4.550 -0.001 0.000 0.286 34 Y C -0.359 175.551 175.900 0.017 0.000 1.145 34 Y CA 0.841 58.955 58.100 0.024 0.000 1.148 34 Y CB -1.065 37.408 38.460 0.022 0.000 0.981 34 Y HN 0.221 nan 8.280 nan 0.000 0.507 35 P HA -0.190 nan 4.420 nan 0.000 0.216 35 P C 0.869 178.205 177.300 0.059 0.000 1.150 35 P CA 1.851 65.004 63.100 0.089 0.000 0.843 35 P CB -0.079 31.664 31.700 0.072 0.000 0.787 36 R N -0.798 119.741 120.500 0.066 0.000 2.316 36 R HA 0.027 4.367 4.340 -0.001 0.000 0.202 36 R C 1.270 177.588 176.300 0.030 0.000 1.029 36 R CA 0.419 56.546 56.100 0.046 0.000 1.018 36 R CB -0.256 30.075 30.300 0.051 0.000 0.888 36 R HN 0.212 nan 8.270 nan 0.000 0.471 37 R N 1.072 121.583 120.500 0.019 0.000 3.298 37 R HA 0.091 4.430 4.340 -0.001 0.000 0.249 37 R C 0.881 177.168 176.300 -0.021 0.000 1.563 37 R CA 0.179 56.266 56.100 -0.021 0.000 1.378 37 R CB -0.064 30.182 30.300 -0.090 0.000 1.250 37 R HN 0.228 nan 8.270 nan 0.000 0.580 38 G N 1.013 109.813 108.800 -0.001 0.000 2.505 38 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.542 38 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.542 38 G C 0.365 175.263 174.900 -0.005 0.000 1.383 38 G CA -0.121 44.980 45.100 0.001 0.000 0.915 38 G HN 0.726 nan 8.290 nan 0.000 0.515 39 G N -2.667 106.132 108.800 -0.001 0.000 2.340 39 G HA2 0.448 4.408 3.960 -0.001 0.000 0.527 39 G HA3 0.448 4.408 3.960 -0.001 0.000 0.527 39 G C 0.469 175.371 174.900 0.004 0.000 1.381 39 G CA 0.508 45.608 45.100 -0.000 0.000 1.001 39 G HN 1.476 nan 8.290 nan 0.000 0.626 40 K N -0.135 120.269 120.400 0.006 0.000 2.365 40 K HA 0.112 4.431 4.320 -0.001 0.000 0.199 40 K C 1.342 177.943 176.600 0.002 0.000 1.045 40 K CA 1.236 57.528 56.287 0.007 0.000 0.962 40 K CB -0.105 32.400 32.500 0.009 0.000 0.759 40 K HN 0.969 nan 8.250 nan 0.000 0.469 41 M N 1.001 120.603 119.600 0.002 0.000 2.253 41 M HA -0.186 4.293 4.480 -0.001 0.000 0.195 41 M C 0.714 177.007 176.300 -0.011 0.000 0.512 41 M CA -0.050 55.251 55.300 0.001 0.000 0.442 41 M CB -1.179 31.420 32.600 -0.001 0.000 1.189 41 M HN 0.321 nan 8.290 nan 0.000 0.923 42 L N 0.904 122.116 121.223 -0.020 0.000 1.990 42 L HA -0.193 4.146 4.340 -0.001 0.000 0.213 42 L C 2.357 179.194 176.870 -0.054 0.000 1.072 42 L CA 2.375 57.188 54.840 -0.044 0.000 0.755 42 L CB -0.307 41.699 42.059 -0.088 0.000 0.889 42 L HN 0.472 nan 8.230 nan 0.000 0.432 43 R N -0.576 119.894 120.500 -0.050 0.000 2.096 43 R HA -0.064 4.275 4.340 -0.001 0.000 0.235 43 R C 2.245 178.530 176.300 -0.026 0.000 1.127 43 R CA 1.074 57.146 56.100 -0.047 0.000 0.968 43 R CB -0.933 29.367 30.300 -0.000 0.000 0.861 43 R HN 0.611 nan 8.270 nan 0.000 0.440 44 G N 1.221 110.015 108.800 -0.010 0.000 2.404 44 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.215 44 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.215 44 G C 1.362 176.218 174.900 -0.073 0.000 1.174 44 G CA 0.220 45.309 45.100 -0.019 0.000 0.780 44 G HN 0.028 nan 8.290 nan 0.000 0.537 45 L N 0.251 121.426 121.223 -0.081 0.000 2.046 45 L HA 0.055 4.395 4.340 -0.001 0.000 0.208 45 L C 2.995 179.812 176.870 -0.089 0.000 1.077 45 L CA 1.098 55.851 54.840 -0.145 0.000 0.747 45 L CB -1.048 40.987 42.059 -0.040 0.000 0.896 45 L HN 0.238 nan 8.230 nan 0.000 0.432 46 L N -0.775 120.437 121.223 -0.019 0.000 2.042 46 L HA -0.238 4.102 4.340 -0.001 0.000 0.210 46 L C 2.492 179.347 176.870 -0.025 0.000 1.076 46 L CA 1.527 56.369 54.840 0.003 0.000 0.749 46 L CB -0.741 41.286 42.059 -0.053 0.000 0.893 46 L HN 0.271 nan 8.230 nan 0.000 0.432 47 T N -0.920 113.599 114.554 -0.057 0.000 2.777 47 T HA -0.131 4.218 4.350 -0.001 0.000 0.266 47 T C 1.978 176.645 174.700 -0.055 0.000 1.040 47 T CA 1.237 63.305 62.100 -0.053 0.000 1.141 47 T CB -0.153 68.693 68.868 -0.038 0.000 0.868 47 T HN 0.057 nan 8.240 nan 0.000 0.444 48 V N 0.256 120.094 119.914 -0.126 0.000 2.307 48 V HA -0.161 3.958 4.120 -0.001 0.000 0.245 48 V C 2.046 178.048 176.094 -0.152 0.000 1.045 48 V CA 1.543 63.733 62.300 -0.184 0.000 1.024 48 V CB -0.802 30.815 31.823 -0.343 0.000 0.651 48 V HN 0.573 nan 8.190 nan 0.000 0.449 49 Y N -0.080 120.196 120.300 -0.039 0.000 2.274 49 Y HA -0.227 4.322 4.550 -0.001 0.000 0.290 49 Y C 2.950 178.826 175.900 -0.041 0.000 1.145 49 Y CA 1.334 59.406 58.100 -0.045 0.000 1.203 49 Y CB -0.228 38.206 38.460 -0.043 0.000 0.984 49 Y HN 0.252 nan 8.280 nan 0.000 0.533 50 S N 0.069 115.830 115.700 0.102 0.000 2.355 50 S HA -0.221 4.248 4.470 -0.001 0.000 0.222 50 S C 2.274 177.003 174.600 0.215 0.000 1.031 50 S CA 1.090 59.350 58.200 0.100 0.000 0.993 50 S CB -0.509 62.713 63.200 0.037 0.000 0.859 50 S HN 0.444 nan 8.310 nan 0.000 0.453 51 A N 1.613 124.498 122.820 0.109 0.000 1.883 51 A HA 0.014 4.333 4.320 -0.001 0.000 0.217 51 A C 2.248 179.909 177.584 0.128 0.000 1.186 51 A CA 1.628 53.728 52.037 0.104 0.000 0.624 51 A CB -0.935 18.098 19.000 0.055 0.000 0.822 51 A HN 0.585 nan 8.150 nan 0.000 0.444 52 L N -0.863 120.418 121.223 0.096 0.000 2.083 52 L HA -0.180 4.159 4.340 -0.001 0.000 0.209 52 L C 3.070 179.986 176.870 0.075 0.000 1.083 52 L CA 0.965 55.856 54.840 0.086 0.000 0.752 52 L CB -0.571 41.544 42.059 0.093 0.000 0.899 52 L HN 0.446 nan 8.230 nan 0.000 0.433 53 A N -0.491 122.365 122.820 0.060 0.000 1.972 53 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 53 A C 1.850 179.380 177.584 -0.089 0.000 1.169 53 A CA 1.630 53.634 52.037 -0.055 0.000 0.635 53 A CB -0.770 18.125 19.000 -0.174 0.000 0.810 53 A HN 0.468 nan 8.150 nan 0.000 0.446 54 H N -1.715 117.360 119.070 0.010 0.000 2.551 54 H HA 0.322 4.877 4.556 -0.001 0.000 0.266 54 H C 1.573 176.922 175.328 0.036 0.000 0.977 54 H CA 0.813 56.883 56.048 0.036 0.000 1.163 54 H CB 0.250 30.048 29.762 0.060 0.000 1.381 54 H HN 0.637 nan 8.280 nan 0.000 0.581 55 G N -0.454 108.421 108.800 0.125 0.000 2.157 55 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.239 55 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.239 55 G C 0.458 175.409 174.900 0.085 0.000 0.982 55 G CA 0.014 45.166 45.100 0.086 0.000 0.650 55 G HN 0.659 nan 8.290 nan 0.000 0.527 56 A N 0.972 123.853 122.820 0.102 0.000 2.386 56 A HA 0.701 5.020 4.320 -0.001 0.000 0.248 56 A C -1.045 176.578 177.584 0.065 0.000 1.082 56 A CA -0.562 51.526 52.037 0.085 0.000 0.789 56 A CB 0.252 19.307 19.000 0.091 0.000 1.025 56 A HN 0.293 nan 8.150 nan 0.000 0.490 57 P HA 0.019 nan 4.420 nan 0.000 0.268 57 P C 0.864 178.185 177.300 0.035 0.000 1.205 57 P CA -0.349 62.773 63.100 0.037 0.000 0.771 57 P CB 0.637 32.352 31.700 0.025 0.000 0.858 58 L N 3.079 124.313 121.223 0.019 0.000 2.013 58 L HA -0.228 4.111 4.340 -0.001 0.000 0.212 58 L C 2.350 179.224 176.870 0.006 0.000 1.073 58 L CA 2.227 57.071 54.840 0.007 0.000 0.753 58 L CB -1.370 40.686 42.059 -0.005 0.000 0.890 58 L HN 0.391 nan 8.230 nan 0.000 0.432 59 E N -0.248 119.951 120.200 -0.001 0.000 2.085 59 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 59 E C 2.070 178.675 176.600 0.008 0.000 0.994 59 E CA 1.605 57.998 56.400 -0.013 0.000 0.801 59 E CB -0.396 29.281 29.700 -0.038 0.000 0.743 59 E HN 0.594 nan 8.360 nan 0.000 0.453 60 A N 0.046 122.889 122.820 0.039 0.000 1.898 60 A HA -0.009 4.310 4.320 -0.001 0.000 0.216 60 A C 2.470 180.199 177.584 0.240 0.000 1.181 60 A CA 1.682 53.814 52.037 0.157 0.000 0.620 60 A CB -1.268 17.841 19.000 0.182 0.000 0.819 60 A HN 0.417 nan 8.150 nan 0.000 0.442 61 G N -0.168 108.706 108.800 0.122 0.000 2.418 61 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.217 61 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.217 61 G C 1.561 176.498 174.900 0.062 0.000 1.158 61 G CA 1.013 46.161 45.100 0.080 0.000 0.771 61 G HN 0.421 nan 8.290 nan 0.000 0.545 62 L N 0.085 121.332 121.223 0.039 0.000 2.046 62 L HA -0.042 4.297 4.340 -0.001 0.000 0.208 62 L C 2.974 179.883 176.870 0.066 0.000 1.077 62 L CA 1.003 55.855 54.840 0.020 0.000 0.747 62 L CB -0.301 41.755 42.059 -0.004 0.000 0.896 62 L HN 0.141 nan 8.230 nan 0.000 0.432 63 E N 0.219 120.492 120.200 0.121 0.000 2.072 63 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 63 E C 2.299 179.050 176.600 0.252 0.000 0.985 63 E CA 1.351 57.864 56.400 0.189 0.000 0.801 63 E CB -0.173 29.647 29.700 0.200 0.000 0.750 63 E HN 0.447 nan 8.360 nan 0.000 0.452 64 A N 1.442 124.438 122.820 0.293 0.000 1.933 64 A HA -0.074 4.246 4.320 -0.001 0.000 0.218 64 A C 2.397 180.077 177.584 0.161 0.000 1.175 64 A CA 1.962 54.083 52.037 0.140 0.000 0.628 64 A CB -0.488 18.561 19.000 0.082 0.000 0.814 64 A HN 0.259 nan 8.150 nan 0.000 0.444 65 A N -1.106 121.778 122.820 0.107 0.000 1.930 65 A HA -0.044 4.275 4.320 -0.001 0.000 0.217 65 A C 2.271 179.903 177.584 0.080 0.000 1.175 65 A CA 2.149 54.229 52.037 0.072 0.000 0.627 65 A CB -1.144 17.860 19.000 0.007 0.000 0.815 65 A HN 0.416 nan 8.150 nan 0.000 0.443 66 T N 0.326 114.920 114.554 0.067 0.000 2.746 66 T HA -0.025 4.324 4.350 -0.001 0.000 0.267 66 T C 2.216 176.952 174.700 0.060 0.000 1.039 66 T CA 1.510 63.643 62.100 0.054 0.000 1.142 66 T CB -0.403 68.491 68.868 0.042 0.000 0.866 66 T HN 0.587 nan 8.240 nan 0.000 0.444 67 A N 1.123 123.960 122.820 0.029 0.000 1.902 67 A HA -0.005 4.314 4.320 -0.001 0.000 0.217 67 A C 2.211 179.888 177.584 0.154 0.000 1.181 67 A CA 1.189 53.181 52.037 -0.075 0.000 0.623 67 A CB -0.754 17.936 19.000 -0.515 0.000 0.818 67 A HN 0.400 nan 8.150 nan 0.000 0.443 68 L N -0.464 120.950 121.223 0.318 0.000 2.141 68 L HA -0.070 4.270 4.340 -0.001 0.000 0.209 68 L C 2.115 179.140 176.870 0.258 0.000 1.094 68 L CA 1.829 56.881 54.840 0.353 0.000 0.763 68 L CB -0.430 41.755 42.059 0.210 0.000 0.908 68 L HN 0.318 nan 8.230 nan 0.000 0.437 69 E N -0.757 119.541 120.200 0.163 0.000 2.152 69 E HA -0.152 4.197 4.350 -0.001 0.000 0.192 69 E C 2.096 178.757 176.600 0.102 0.000 0.983 69 E CA 0.771 57.240 56.400 0.114 0.000 0.818 69 E CB -0.299 29.445 29.700 0.072 0.000 0.758 69 E HN 0.339 nan 8.360 nan 0.000 0.467 70 L N 0.527 121.825 121.223 0.124 0.000 2.056 70 L HA -0.112 4.228 4.340 -0.001 0.000 0.207 70 L C 2.131 179.094 176.870 0.155 0.000 1.078 70 L CA 1.359 56.285 54.840 0.144 0.000 0.749 70 L CB -0.916 41.232 42.059 0.147 0.000 0.901 70 L HN 0.022 nan 8.230 nan 0.000 0.433 71 F N 0.560 120.491 119.950 -0.032 0.000 2.069 71 F HA -0.307 4.218 4.527 -0.002 0.000 0.298 71 F C 2.670 178.076 175.800 -0.657 0.000 1.113 71 F CA 2.210 59.964 58.000 -0.410 0.000 1.214 71 F CB -0.612 38.258 39.000 -0.217 0.000 0.978 71 F HN 0.332 nan 8.300 nan 0.000 0.474 72 Q N 0.899 120.514 119.800 -0.308 0.000 2.112 72 Q HA -0.248 4.091 4.340 -0.001 0.000 0.206 72 Q C 1.955 177.763 176.000 -0.322 0.000 0.987 72 Q CA 2.392 58.009 55.803 -0.310 0.000 0.858 72 Q CB -0.706 28.058 28.738 0.043 0.000 0.905 72 Q HN 0.491 nan 8.270 nan 0.000 0.420 73 N N -0.329 118.276 118.700 -0.158 0.000 2.106 73 N HA -0.119 4.620 4.740 -0.001 0.000 0.188 73 N C 1.636 177.130 175.510 -0.026 0.000 1.029 73 N CA 1.613 54.658 53.050 -0.007 0.000 0.848 73 N CB -0.505 38.035 38.487 0.088 0.000 1.007 73 N HN 0.668 nan 8.380 nan 0.000 0.423 74 W N 1.190 122.366 121.300 -0.207 0.000 2.467 74 W HA 0.035 4.694 4.660 -0.001 0.000 0.275 74 W C 1.308 177.584 176.519 -0.406 0.000 1.239 74 W CA 0.169 57.325 57.345 -0.316 0.000 1.266 74 W CB -0.905 28.365 29.460 -0.317 0.000 1.112 74 W HN -0.242 nan 8.180 nan 0.000 0.576 75 V N 2.124 121.474 119.914 -0.940 0.000 2.407 75 V HA -0.307 3.812 4.120 -0.001 0.000 0.248 75 V C 2.596 178.495 176.094 -0.325 0.000 1.055 75 V CA 1.574 63.320 62.300 -0.923 0.000 1.049 75 V CB -0.856 30.086 31.823 -1.469 0.000 0.662 75 V HN 0.057 nan 8.190 nan 0.000 0.455 76 L N -0.556 120.553 121.223 -0.189 0.000 2.056 76 L HA -0.101 4.238 4.340 -0.001 0.000 0.207 76 L C 2.393 179.382 176.870 0.198 0.000 1.078 76 L CA 1.528 56.407 54.840 0.065 0.000 0.749 76 L CB -0.984 41.182 42.059 0.178 0.000 0.901 76 L HN 0.134 nan 8.230 nan 0.000 0.433 77 V N -0.838 119.131 119.914 0.092 0.000 2.255 77 V HA -0.356 3.763 4.120 -0.001 0.000 0.247 77 V C 2.418 178.591 176.094 0.131 0.000 1.051 77 V CA 1.972 64.235 62.300 -0.060 0.000 1.018 77 V CB -0.732 30.951 31.823 -0.233 0.000 0.641 77 V HN 0.558 nan 8.190 nan 0.000 0.445 78 H N -0.913 118.174 119.070 0.028 0.000 2.423 78 H HA -0.136 4.419 4.556 -0.001 0.000 0.297 78 H C 2.199 177.518 175.328 -0.016 0.000 1.075 78 H CA 1.006 57.068 56.048 0.023 0.000 1.342 78 H CB 0.137 29.970 29.762 0.118 0.000 1.395 78 H HN 0.420 nan 8.280 nan 0.000 0.530 79 D N 0.551 121.016 120.400 0.109 0.000 2.117 79 D HA -0.134 4.505 4.640 -0.001 0.000 0.197 79 D C 1.705 178.031 176.300 0.043 0.000 0.987 79 D CA 1.027 55.054 54.000 0.046 0.000 0.829 79 D CB -0.329 40.485 40.800 0.023 0.000 0.961 79 D HN 0.330 nan 8.370 nan 0.000 0.460 80 D N -0.052 120.402 120.400 0.091 0.000 2.144 80 D HA -0.081 4.558 4.640 -0.001 0.000 0.199 80 D C 2.248 178.477 176.300 -0.120 0.000 0.984 80 D CA 0.411 54.483 54.000 0.120 0.000 0.834 80 D CB -0.164 40.827 40.800 0.318 0.000 0.955 80 D HN 0.289 nan 8.370 nan 0.000 0.465 81 I N 0.823 121.206 120.570 -0.311 0.000 2.202 81 I HA -0.208 3.961 4.170 -0.001 0.000 0.242 81 I C 2.180 178.143 176.117 -0.257 0.000 1.091 81 I CA 1.029 61.983 61.300 -0.577 0.000 1.368 81 I CB -0.188 37.598 38.000 -0.357 0.000 1.058 81 I HN -0.052 nan 8.210 nan 0.000 0.410 82 E N 0.838 120.961 120.200 -0.129 0.000 2.110 82 E HA -0.257 4.093 4.350 -0.001 0.000 0.193 82 E C 1.062 177.636 176.600 -0.043 0.000 0.988 82 E CA 1.592 57.949 56.400 -0.073 0.000 0.804 82 E CB -0.129 29.546 29.700 -0.042 0.000 0.745 82 E HN 0.642 nan 8.360 nan 0.000 0.458 83 D N -1.536 118.851 120.400 -0.021 0.000 2.395 83 D HA 0.109 4.749 4.640 -0.001 0.000 0.213 83 D C 0.981 177.306 176.300 0.042 0.000 1.110 83 D CA 0.396 54.404 54.000 0.012 0.000 0.835 83 D CB 0.444 41.260 40.800 0.026 0.000 0.965 83 D HN 0.131 nan 8.370 nan 0.000 0.505 84 G N 0.074 108.898 108.800 0.040 0.000 2.179 84 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.257 84 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.257 84 G C 0.218 175.220 174.900 0.171 0.000 1.010 84 G CA 0.298 45.467 45.100 0.114 0.000 0.736 84 G HN 0.388 nan 8.290 nan 0.000 0.513 85 S N 0.465 116.275 115.700 0.183 0.000 2.525 85 S HA 0.263 4.732 4.470 -0.001 0.000 0.285 85 S C 1.368 176.087 174.600 0.198 0.000 1.283 85 S CA -0.148 58.156 58.200 0.173 0.000 1.072 85 S CB 1.117 64.413 63.200 0.161 0.000 0.867 85 S HN 0.380 nan 8.310 nan 0.000 0.492 86 E N 2.092 122.351 120.200 0.098 0.000 2.158 86 E HA -0.026 4.323 4.350 -0.001 0.000 0.191 86 E C 0.688 177.296 176.600 0.014 0.000 0.982 86 E CA 0.785 57.203 56.400 0.031 0.000 0.823 86 E CB 0.182 29.890 29.700 0.013 0.000 0.766 86 E HN 0.903 nan 8.360 nan 0.000 0.468 87 E N -0.383 119.840 120.200 0.039 0.000 2.429 87 E HA 0.664 5.013 4.350 -0.001 0.000 0.276 87 E C -0.781 175.833 176.600 0.023 0.000 0.953 87 E CA -1.075 55.341 56.400 0.026 0.000 0.787 87 E CB 1.927 31.630 29.700 0.004 0.000 1.307 87 E HN -0.232 nan 8.360 nan 0.000 0.458 88 R N 0.717 121.203 120.500 -0.023 0.000 2.510 88 R HA 0.325 4.664 4.340 -0.001 0.000 0.294 88 R C -0.929 175.297 176.300 -0.124 0.000 1.056 88 R CA -0.529 55.506 56.100 -0.108 0.000 0.918 88 R CB 0.837 30.962 30.300 -0.291 0.000 1.187 88 R HN 0.579 nan 8.270 nan 0.000 0.437 89 R N 3.182 123.628 120.500 -0.090 0.000 3.333 89 R HA -0.189 4.150 4.340 -0.001 0.000 0.256 89 R C 0.556 176.829 176.300 -0.044 0.000 1.010 89 R CA 1.187 57.246 56.100 -0.069 0.000 0.680 89 R CB -2.117 28.125 30.300 -0.097 0.000 1.102 89 R HN 1.245 nan 8.270 nan 0.000 0.440 90 G N -1.060 107.723 108.800 -0.028 0.000 2.205 90 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.261 90 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.261 90 G C 0.250 175.141 174.900 -0.015 0.000 0.980 90 G CA 0.743 45.833 45.100 -0.017 0.000 0.632 90 G HN 0.488 nan 8.290 nan 0.000 0.533 91 R N 0.021 120.509 120.500 -0.019 0.000 2.837 91 R HA 0.507 4.846 4.340 -0.001 0.000 0.271 91 R C -2.897 173.403 176.300 -0.000 0.000 0.993 91 R CA -2.205 53.890 56.100 -0.008 0.000 0.931 91 R CB 1.653 31.953 30.300 -0.001 0.000 1.206 91 R HN -0.017 nan 8.270 nan 0.000 0.474 92 P HA -0.058 nan 4.420 nan 0.000 0.266 92 P C -0.653 176.677 177.300 0.049 0.000 1.193 92 P CA 0.308 63.406 63.100 -0.003 0.000 0.770 92 P CB 0.507 32.189 31.700 -0.031 0.000 0.836 93 A N 2.603 125.450 122.820 0.044 0.000 2.429 93 A HA 0.013 4.332 4.320 -0.001 0.000 0.242 93 A C 1.407 179.107 177.584 0.193 0.000 1.088 93 A CA -0.124 52.033 52.037 0.199 0.000 0.784 93 A CB -0.511 18.599 19.000 0.184 0.000 1.038 93 A HN 0.629 nan 8.150 nan 0.000 0.501 94 L N 0.210 121.636 121.223 0.339 0.000 2.079 94 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 94 L C 2.193 179.184 176.870 0.202 0.000 1.081 94 L CA 2.815 57.771 54.840 0.193 0.000 0.752 94 L CB -0.844 41.122 42.059 -0.155 0.000 0.896 94 L HN 0.950 nan 8.230 nan 0.000 0.433 95 H N -3.740 115.392 119.070 0.103 0.000 2.543 95 H HA 0.208 4.763 4.556 -0.001 0.000 0.269 95 H C 1.641 177.017 175.328 0.080 0.000 1.005 95 H CA 0.046 56.148 56.048 0.091 0.000 1.146 95 H CB 0.022 29.823 29.762 0.065 0.000 1.353 95 H HN 0.113 nan 8.280 nan 0.000 0.595 96 R N 0.193 120.522 120.500 -0.285 0.000 2.221 96 R HA 0.221 4.561 4.340 -0.001 0.000 0.195 96 R C 1.778 178.008 176.300 -0.116 0.000 0.956 96 R CA 0.216 56.184 56.100 -0.220 0.000 1.064 96 R CB 0.031 30.181 30.300 -0.249 0.000 1.049 96 R HN 0.383 nan 8.270 nan 0.000 0.534 97 L N 0.195 121.358 121.223 -0.101 0.000 2.313 97 L HA 0.030 4.369 4.340 -0.001 0.000 0.214 97 L C 0.399 176.991 176.870 -0.464 0.000 1.119 97 L CA 0.881 55.577 54.840 -0.240 0.000 0.809 97 L CB -0.066 41.851 42.059 -0.236 0.000 0.933 97 L HN 0.109 nan 8.230 nan 0.000 0.449 98 H N -1.914 117.163 119.070 0.012 0.000 2.928 98 H HA 0.339 4.894 4.556 -0.001 0.000 0.371 98 H C -2.372 172.977 175.328 0.035 0.000 1.186 98 H CA -2.221 53.842 56.048 0.025 0.000 1.134 98 H CB 1.463 31.244 29.762 0.032 0.000 1.824 98 H HN -0.321 nan 8.280 nan 0.000 0.554 99 P HA -0.086 nan 4.420 nan 0.000 0.264 99 P C 1.368 178.748 177.300 0.133 0.000 1.183 99 P CA 0.125 63.293 63.100 0.113 0.000 0.763 99 P CB 0.655 32.408 31.700 0.087 0.000 0.807 100 M N 6.345 126.023 119.600 0.131 0.000 2.106 100 M HA -0.132 4.347 4.480 -0.001 0.000 0.259 100 M C -1.167 175.182 176.300 0.082 0.000 1.068 100 M CA 2.586 57.971 55.300 0.142 0.000 1.100 100 M CB -2.165 30.510 32.600 0.125 0.000 1.351 100 M HN 0.201 nan 8.290 nan 0.000 0.404 101 P HA -0.110 nan 4.420 nan 0.000 0.216 101 P C 1.775 179.099 177.300 0.041 0.000 1.150 101 P CA 1.227 64.348 63.100 0.035 0.000 0.837 101 P CB -0.171 31.546 31.700 0.029 0.000 0.786 102 L N -1.391 119.864 121.223 0.054 0.000 2.093 102 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 102 L C 2.417 179.299 176.870 0.020 0.000 1.085 102 L CA 1.399 56.262 54.840 0.039 0.000 0.755 102 L CB -1.016 41.066 42.059 0.039 0.000 0.904 102 L HN -0.047 nan 8.230 nan 0.000 0.435 103 A N -0.180 122.668 122.820 0.046 0.000 1.929 103 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 103 A C 2.281 179.910 177.584 0.075 0.000 1.176 103 A CA 1.090 53.148 52.037 0.035 0.000 0.628 103 A CB -0.566 18.498 19.000 0.107 0.000 0.816 103 A HN 0.357 nan 8.150 nan 0.000 0.444 104 L N -0.187 121.082 121.223 0.076 0.000 1.994 104 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 104 L C 2.415 179.396 176.870 0.184 0.000 1.071 104 L CA 2.241 57.130 54.840 0.083 0.000 0.745 104 L CB -0.361 41.671 42.059 -0.045 0.000 0.892 104 L HN 0.559 nan 8.230 nan 0.000 0.431 105 N N -0.206 118.548 118.700 0.091 0.000 2.166 105 N HA -0.184 4.555 4.740 -0.001 0.000 0.186 105 N C 1.750 177.304 175.510 0.072 0.000 1.019 105 N CA 1.524 54.624 53.050 0.083 0.000 0.856 105 N CB -0.121 38.404 38.487 0.063 0.000 0.993 105 N HN 0.425 nan 8.380 nan 0.000 0.426 106 A N -0.218 122.621 122.820 0.031 0.000 1.908 106 A HA -0.042 4.277 4.320 -0.001 0.000 0.218 106 A C 2.318 179.849 177.584 -0.089 0.000 1.181 106 A CA 1.878 53.873 52.037 -0.070 0.000 0.627 106 A CB -1.519 17.394 19.000 -0.146 0.000 0.818 106 A HN 0.461 nan 8.150 nan 0.000 0.445 107 G N -0.422 108.350 108.800 -0.047 0.000 2.422 107 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.218 107 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.218 107 G C 1.147 175.862 174.900 -0.309 0.000 1.146 107 G CA 1.215 46.161 45.100 -0.257 0.000 0.769 107 G HN 0.466 nan 8.290 nan 0.000 0.547 108 D N 0.976 121.322 120.400 -0.090 0.000 2.117 108 D HA -0.014 4.625 4.640 -0.001 0.000 0.198 108 D C 2.827 179.048 176.300 -0.131 0.000 0.982 108 D CA 1.191 55.127 54.000 -0.106 0.000 0.828 108 D CB -0.445 40.361 40.800 0.010 0.000 0.967 108 D HN 0.296 nan 8.370 nan 0.000 0.464 109 A N 0.553 123.333 122.820 -0.067 0.000 1.902 109 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 109 A C 2.262 179.801 177.584 -0.075 0.000 1.181 109 A CA 1.392 53.407 52.037 -0.038 0.000 0.623 109 A CB -0.547 18.449 19.000 -0.007 0.000 0.818 109 A HN 0.152 nan 8.150 nan 0.000 0.443 110 M N -1.830 117.702 119.600 -0.113 0.000 2.117 110 M HA -0.152 4.327 4.480 -0.001 0.000 0.262 110 M C 2.184 178.444 176.300 -0.068 0.000 1.065 110 M CA 1.949 57.215 55.300 -0.057 0.000 1.114 110 M CB -0.620 31.981 32.600 0.003 0.000 1.361 110 M HN 0.700 nan 8.290 nan 0.000 0.408 111 H N -0.039 118.697 119.070 -0.557 0.000 2.352 111 H HA -0.134 4.421 4.556 -0.001 0.000 0.299 111 H C 2.057 177.299 175.328 -0.142 0.000 1.097 111 H CA 1.211 56.782 56.048 -0.795 0.000 1.311 111 H CB 0.239 29.134 29.762 -1.446 0.000 1.377 111 H HN 0.401 nan 8.280 nan 0.000 0.504 112 A N 0.976 123.763 122.820 -0.055 0.000 1.933 112 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 112 A C 2.183 179.824 177.584 0.095 0.000 1.175 112 A CA 1.626 53.676 52.037 0.022 0.000 0.628 112 A CB -0.196 18.792 19.000 -0.021 0.000 0.814 112 A HN 0.477 nan 8.150 nan 0.000 0.444 113 E N -0.715 119.520 120.200 0.059 0.000 2.208 113 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 113 E C 1.898 178.530 176.600 0.052 0.000 0.988 113 E CA 0.894 57.331 56.400 0.061 0.000 0.828 113 E CB -0.435 29.291 29.700 0.044 0.000 0.763 113 E HN 0.782 nan 8.360 nan 0.000 0.478 114 M N -0.960 118.670 119.600 0.050 0.000 2.086 114 M HA -0.162 4.317 4.480 -0.001 0.000 0.261 114 M C 1.669 177.849 176.300 -0.199 0.000 1.067 114 M CA 1.645 56.904 55.300 -0.068 0.000 1.116 114 M CB -0.187 32.416 32.600 0.003 0.000 1.348 114 M HN 0.091 nan 8.290 nan 0.000 0.407 115 W N -0.032 121.287 121.300 0.031 0.000 2.402 115 W HA 0.028 4.688 4.660 -0.000 0.000 0.286 115 W C 2.381 178.893 176.519 -0.011 0.000 1.221 115 W CA 0.957 58.297 57.345 -0.009 0.000 1.257 115 W CB -0.798 28.651 29.460 -0.018 0.000 1.120 115 W HN 0.364 nan 8.180 nan 0.000 0.551 116 G N 0.609 109.521 108.800 0.187 0.000 2.418 116 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.217 116 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.217 116 G C 1.482 176.434 174.900 0.086 0.000 1.158 116 G CA 1.023 46.195 45.100 0.119 0.000 0.771 116 G HN 0.298 nan 8.290 nan 0.000 0.545 117 L N -0.043 121.210 121.223 0.051 0.000 2.017 117 L HA 0.003 4.342 4.340 -0.001 0.000 0.208 117 L C 2.802 179.737 176.870 0.107 0.000 1.073 117 L CA 1.166 56.032 54.840 0.044 0.000 0.745 117 L CB -0.193 41.867 42.059 0.002 0.000 0.894 117 L HN 0.212 nan 8.230 nan 0.000 0.432 118 L N -0.117 121.143 121.223 0.061 0.000 2.046 118 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 118 L C 2.879 179.903 176.870 0.257 0.000 1.077 118 L CA 1.175 56.107 54.840 0.152 0.000 0.747 118 L CB -0.874 41.120 42.059 -0.108 0.000 0.896 118 L HN 0.367 nan 8.230 nan 0.000 0.432 119 A N -0.197 122.743 122.820 0.199 0.000 1.902 119 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 119 A C 2.192 179.842 177.584 0.110 0.000 1.181 119 A CA 1.585 53.719 52.037 0.163 0.000 0.623 119 A CB -0.392 18.690 19.000 0.137 0.000 0.818 119 A HN 0.453 nan 8.150 nan 0.000 0.443 120 E N -0.725 119.524 120.200 0.082 0.000 2.072 120 E HA -0.095 4.254 4.350 -0.001 0.000 0.191 120 E C 2.169 178.756 176.600 -0.022 0.000 0.985 120 E CA 0.696 57.112 56.400 0.027 0.000 0.801 120 E CB -0.348 29.360 29.700 0.013 0.000 0.750 120 E HN 0.610 nan 8.360 nan 0.000 0.452 121 G N 1.642 110.420 108.800 -0.036 0.000 2.418 121 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.217 121 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.217 121 G C 1.580 176.363 174.900 -0.195 0.000 1.158 121 G CA 0.561 45.466 45.100 -0.325 0.000 0.771 121 G HN 0.136 nan 8.290 nan 0.000 0.545 122 L N 1.330 122.607 121.223 0.090 0.000 2.017 122 L HA 0.140 4.479 4.340 -0.001 0.000 0.208 122 L C 3.083 179.979 176.870 0.043 0.000 1.073 122 L CA 2.234 57.151 54.840 0.128 0.000 0.745 122 L CB -0.664 41.508 42.059 0.188 0.000 0.894 122 L HN 0.227 nan 8.230 nan 0.000 0.432 123 A N -0.639 122.199 122.820 0.030 0.000 1.972 123 A HA -0.243 4.077 4.320 -0.001 0.000 0.219 123 A C 2.488 180.064 177.584 -0.014 0.000 1.169 123 A CA 1.766 53.810 52.037 0.011 0.000 0.635 123 A CB -0.650 18.358 19.000 0.013 0.000 0.810 123 A HN 0.513 nan 8.150 nan 0.000 0.446 124 R N -1.107 119.366 120.500 -0.045 0.000 2.310 124 R HA 0.189 4.528 4.340 -0.001 0.000 0.202 124 R C 1.152 177.410 176.300 -0.070 0.000 0.933 124 R CA 0.844 56.905 56.100 -0.065 0.000 1.054 124 R CB -0.257 29.984 30.300 -0.099 0.000 0.985 124 R HN 0.680 nan 8.270 nan 0.000 0.489 125 G N 0.747 109.513 108.800 -0.057 0.000 2.143 125 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.248 125 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.248 125 G C 0.374 175.231 174.900 -0.072 0.000 0.991 125 G CA 0.366 45.443 45.100 -0.038 0.000 0.689 125 G HN 0.357 nan 8.290 nan 0.000 0.522 126 L N -0.665 120.447 121.223 -0.184 0.000 2.209 126 L HA 0.544 4.883 4.340 -0.001 0.000 0.207 126 L C 0.922 177.671 176.870 -0.201 0.000 1.094 126 L CA 1.228 55.883 54.840 -0.308 0.000 0.790 126 L CB -0.001 41.682 42.059 -0.627 0.000 0.932 126 L HN 0.288 nan 8.230 nan 0.000 0.447 127 F N 0.514 120.480 119.950 0.026 0.000 2.508 127 F HA 0.494 5.020 4.527 -0.002 0.000 0.325 127 F C -1.984 173.841 175.800 0.042 0.000 1.090 127 F CA -2.473 55.550 58.000 0.038 0.000 0.945 127 F CB 1.244 40.272 39.000 0.047 0.000 1.156 127 F HN -0.149 nan 8.300 nan 0.000 0.463 128 P HA 0.163 nan 4.420 nan 0.000 0.279 128 P C -2.322 175.072 177.300 0.156 0.000 1.252 128 P CA -1.650 61.544 63.100 0.156 0.000 0.811 128 P CB 1.110 32.877 31.700 0.112 0.000 1.035 129 P HA -0.174 nan 4.420 nan 0.000 0.218 129 P C 1.059 178.425 177.300 0.111 0.000 1.146 129 P CA 1.436 64.606 63.100 0.117 0.000 0.813 129 P CB 0.128 31.880 31.700 0.086 0.000 0.778 130 E N -0.178 120.076 120.200 0.091 0.000 2.209 130 E HA -0.118 4.232 4.350 -0.001 0.000 0.196 130 E C 2.070 178.719 176.600 0.081 0.000 0.993 130 E CA 0.800 57.247 56.400 0.078 0.000 0.819 130 E CB -1.103 28.632 29.700 0.058 0.000 0.745 130 E HN 0.094 nan 8.360 nan 0.000 0.477 131 V N 0.193 120.146 119.914 0.066 0.000 2.427 131 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 131 V C 1.913 178.093 176.094 0.143 0.000 1.051 131 V CA 1.235 63.547 62.300 0.021 0.000 1.048 131 V CB -0.300 31.411 31.823 -0.188 0.000 0.666 131 V HN 0.220 nan 8.190 nan 0.000 0.456 132 L N -0.796 120.532 121.223 0.175 0.000 2.141 132 L HA -0.085 4.255 4.340 -0.001 0.000 0.209 132 L C 2.186 179.299 176.870 0.405 0.000 1.094 132 L CA 1.626 56.668 54.840 0.335 0.000 0.763 132 L CB -0.649 41.621 42.059 0.352 0.000 0.908 132 L HN 0.238 nan 8.230 nan 0.000 0.437 133 L N -0.992 120.387 121.223 0.260 0.000 2.083 133 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 133 L C 2.562 179.584 176.870 0.253 0.000 1.083 133 L CA 1.001 55.989 54.840 0.246 0.000 0.752 133 L CB -0.468 41.679 42.059 0.147 0.000 0.899 133 L HN 0.259 nan 8.230 nan 0.000 0.433 134 E N 0.579 120.878 120.200 0.165 0.000 2.077 134 E HA -0.214 4.135 4.350 -0.001 0.000 0.193 134 E C 1.979 178.577 176.600 -0.004 0.000 0.989 134 E CA 1.568 58.002 56.400 0.058 0.000 0.800 134 E CB -0.297 29.373 29.700 -0.049 0.000 0.746 134 E HN 0.340 nan 8.360 nan 0.000 0.452 135 F N 0.310 120.273 119.950 0.022 0.000 2.216 135 F HA -0.151 4.375 4.527 -0.002 0.000 0.300 135 F C 2.526 178.412 175.800 0.144 0.000 1.085 135 F CA 1.745 59.694 58.000 -0.085 0.000 1.326 135 F CB -0.388 38.392 39.000 -0.366 0.000 1.027 135 F HN 0.316 nan 8.300 nan 0.000 0.497 136 H N 0.006 119.368 119.070 0.487 0.000 2.353 136 H HA -0.184 4.371 4.556 -0.002 0.000 0.300 136 H C 2.131 177.577 175.328 0.196 0.000 1.090 136 H CA 1.874 58.188 56.048 0.443 0.000 1.327 136 H CB -0.018 29.922 29.762 0.297 0.000 1.383 136 H HN 0.235 nan 8.280 nan 0.000 0.508 137 E N 0.558 120.689 120.200 -0.114 0.000 2.077 137 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 137 E C 2.527 178.945 176.600 -0.303 0.000 0.989 137 E CA 1.233 57.466 56.400 -0.279 0.000 0.800 137 E CB -0.308 29.299 29.700 -0.155 0.000 0.746 137 E HN 0.290 nan 8.360 nan 0.000 0.452 138 V N -0.293 119.508 119.914 -0.188 0.000 2.255 138 V HA -0.281 3.838 4.120 -0.001 0.000 0.247 138 V C 2.339 178.270 176.094 -0.272 0.000 1.051 138 V CA 1.818 63.975 62.300 -0.238 0.000 1.018 138 V CB -0.467 31.027 31.823 -0.548 0.000 0.641 138 V HN 0.209 nan 8.190 nan 0.000 0.445 139 V N -0.135 119.679 119.914 -0.165 0.000 2.358 139 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 139 V C 2.490 178.665 176.094 0.134 0.000 1.047 139 V CA 2.232 64.620 62.300 0.145 0.000 1.035 139 V CB -0.865 31.251 31.823 0.488 0.000 0.658 139 V HN 0.498 nan 8.190 nan 0.000 0.452 140 R N 0.300 120.779 120.500 -0.035 0.000 2.080 140 R HA -0.168 4.171 4.340 -0.001 0.000 0.236 140 R C 2.591 178.904 176.300 0.021 0.000 1.137 140 R CA 1.761 57.825 56.100 -0.061 0.000 0.943 140 R CB -0.191 29.927 30.300 -0.304 0.000 0.846 140 R HN 0.416 nan 8.270 nan 0.000 0.431 141 R N -0.628 119.844 120.500 -0.047 0.000 2.075 141 R HA -0.057 4.282 4.340 -0.001 0.000 0.232 141 R C 2.304 178.721 176.300 0.195 0.000 1.126 141 R CA 1.896 58.045 56.100 0.082 0.000 0.963 141 R CB -0.451 29.738 30.300 -0.185 0.000 0.858 141 R HN 0.312 nan 8.270 nan 0.000 0.435 142 T N 1.217 115.865 114.554 0.156 0.000 2.708 142 T HA -0.151 4.198 4.350 -0.001 0.000 0.266 142 T C 1.992 176.777 174.700 0.143 0.000 1.037 142 T CA 1.519 63.730 62.100 0.184 0.000 1.146 142 T CB -0.256 68.744 68.868 0.219 0.000 0.865 142 T HN 0.374 nan 8.240 nan 0.000 0.435 143 A N 0.300 123.221 122.820 0.169 0.000 1.902 143 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 143 A C 2.098 179.782 177.584 0.168 0.000 1.181 143 A CA 1.514 53.651 52.037 0.167 0.000 0.623 143 A CB -1.035 18.092 19.000 0.211 0.000 0.818 143 A HN 0.670 nan 8.150 nan 0.000 0.443 144 Y N 0.389 120.715 120.300 0.043 0.000 2.242 144 Y HA -0.026 4.523 4.550 -0.002 0.000 0.291 144 Y C 2.436 178.319 175.900 -0.028 0.000 1.137 144 Y CA 1.130 59.222 58.100 -0.014 0.000 1.181 144 Y CB -0.378 38.033 38.460 -0.082 0.000 0.989 144 Y HN 0.295 nan 8.280 nan 0.000 0.527 145 G N -0.305 108.442 108.800 -0.089 0.000 2.418 145 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.217 145 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.217 145 G C 1.403 176.162 174.900 -0.236 0.000 1.158 145 G CA 1.010 45.997 45.100 -0.188 0.000 0.771 145 G HN 0.419 nan 8.290 nan 0.000 0.545 146 Q N 0.122 119.858 119.800 -0.108 0.000 2.119 146 Q HA -0.122 4.217 4.340 -0.001 0.000 0.201 146 Q C 2.110 178.003 176.000 -0.178 0.000 0.972 146 Q CA 2.011 57.748 55.803 -0.110 0.000 0.847 146 Q CB -0.599 28.122 28.738 -0.030 0.000 0.903 146 Q HN 0.717 nan 8.270 nan 0.000 0.433 147 H N -0.419 118.508 119.070 -0.238 0.000 2.319 147 H HA -0.106 4.449 4.556 -0.001 0.000 0.299 147 H C 1.628 176.689 175.328 -0.446 0.000 1.092 147 H CA 2.226 58.121 56.048 -0.254 0.000 1.302 147 H CB -0.249 29.414 29.762 -0.165 0.000 1.373 147 H HN 0.319 nan 8.280 nan 0.000 0.497 148 L N -0.208 120.574 121.223 -0.734 0.000 2.017 148 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 148 L C 2.395 178.452 176.870 -1.355 0.000 1.073 148 L CA 1.590 55.724 54.840 -1.177 0.000 0.745 148 L CB -0.506 40.808 42.059 -1.243 0.000 0.894 148 L HN 0.367 nan 8.230 nan 0.000 0.432 149 D N 0.250 120.154 120.400 -0.827 0.000 2.117 149 D HA -0.161 4.478 4.640 -0.001 0.000 0.197 149 D C 2.321 178.420 176.300 -0.335 0.000 0.987 149 D CA 1.259 54.972 54.000 -0.479 0.000 0.829 149 D CB 0.002 40.661 40.800 -0.235 0.000 0.961 149 D HN 0.180 nan 8.370 nan 0.000 0.460 150 L N -0.184 120.837 121.223 -0.336 0.000 2.027 150 L HA -0.139 4.201 4.340 -0.001 0.000 0.206 150 L C 2.504 179.221 176.870 -0.255 0.000 1.074 150 L CA 0.486 55.187 54.840 -0.232 0.000 0.745 150 L CB -0.455 41.487 42.059 -0.195 0.000 0.898 150 L HN 0.151 nan 8.230 nan 0.000 0.433 151 L N -0.630 120.329 121.223 -0.440 0.000 2.013 151 L HA -0.237 4.102 4.340 -0.001 0.000 0.212 151 L C 2.280 179.098 176.870 -0.085 0.000 1.073 151 L CA 1.988 56.624 54.840 -0.341 0.000 0.753 151 L CB -0.623 41.110 42.059 -0.543 0.000 0.890 151 L HN 0.229 nan 8.230 nan 0.000 0.432 152 W N -0.488 120.697 121.300 -0.191 0.000 2.407 152 W HA -0.015 4.644 4.660 -0.001 0.000 0.305 152 W C 2.603 178.987 176.519 -0.225 0.000 1.196 152 W CA 1.416 58.643 57.345 -0.197 0.000 1.311 152 W CB -1.865 27.474 29.460 -0.202 0.000 1.135 152 W HN 0.136 nan 8.180 nan 0.000 0.514 153 T N 1.382 115.956 114.554 0.033 0.000 2.867 153 T HA -0.111 4.238 4.350 -0.001 0.000 0.268 153 T C 1.935 176.623 174.700 -0.021 0.000 1.057 153 T CA 0.991 63.070 62.100 -0.035 0.000 1.136 153 T CB -0.394 68.467 68.868 -0.012 0.000 0.874 153 T HN -0.157 nan 8.240 nan 0.000 0.466 154 L N 0.760 121.970 121.223 -0.023 0.000 2.179 154 L HA 0.248 4.587 4.340 -0.001 0.000 0.208 154 L C 2.510 179.384 176.870 0.007 0.000 1.096 154 L CA 1.223 56.057 54.840 -0.009 0.000 0.779 154 L CB -0.903 41.139 42.059 -0.029 0.000 0.922 154 L HN 0.356 nan 8.230 nan 0.000 0.443 155 G N -2.222 106.582 108.800 0.007 0.000 3.233 155 G HA2 0.363 4.322 3.960 -0.001 0.000 0.234 155 G HA3 0.363 4.322 3.960 -0.001 0.000 0.234 155 G C 1.170 176.086 174.900 0.027 0.000 1.137 155 G CA 0.340 45.453 45.100 0.022 0.000 0.763 155 G HN 0.473 nan 8.290 nan 0.000 0.549 156 G N -0.102 108.702 108.800 0.008 0.000 2.153 156 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.252 156 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.252 156 G C 0.360 175.251 174.900 -0.015 0.000 0.994 156 G CA 0.401 45.530 45.100 0.048 0.000 0.698 156 G HN 0.550 nan 8.290 nan 0.000 0.521 157 T N 0.309 114.770 114.554 -0.155 0.000 2.752 157 T HA 0.484 4.834 4.350 -0.001 0.000 0.295 157 T C 0.720 175.154 174.700 -0.444 0.000 0.923 157 T CA 0.312 62.300 62.100 -0.185 0.000 1.112 157 T CB 0.378 69.152 68.868 -0.156 0.000 0.884 157 T HN 0.222 nan 8.240 nan 0.000 0.525 158 F N 0.250 120.150 119.950 -0.083 0.000 2.767 158 F HA 0.218 4.744 4.527 -0.001 0.000 0.323 158 F C 1.010 176.725 175.800 -0.142 0.000 1.091 158 F CA -0.606 57.338 58.000 -0.093 0.000 1.192 158 F CB 0.708 39.685 39.000 -0.038 0.000 1.056 158 F HN 0.367 nan 8.300 nan 0.000 0.571 159 D N 2.695 123.079 120.400 -0.027 0.000 2.551 159 D HA 0.269 4.908 4.640 -0.001 0.000 0.223 159 D C -0.283 175.900 176.300 -0.196 0.000 1.144 159 D CA 0.637 54.588 54.000 -0.081 0.000 1.025 159 D CB 0.176 40.940 40.800 -0.061 0.000 1.085 159 D HN 0.170 nan 8.370 nan 0.000 0.506 160 L N 1.350 122.439 121.223 -0.224 0.000 2.381 160 L HA 0.479 4.819 4.340 -0.001 0.000 0.268 160 L C 0.423 177.176 176.870 -0.195 0.000 0.997 160 L CA -1.040 53.604 54.840 -0.327 0.000 0.818 160 L CB 2.018 43.749 42.059 -0.547 0.000 1.310 160 L HN -0.127 nan 8.230 nan 0.000 0.416 161 R N 1.992 122.399 120.500 -0.155 0.000 2.549 161 R HA 0.358 4.697 4.340 -0.001 0.000 0.267 161 R C -1.764 174.500 176.300 -0.061 0.000 1.045 161 R CA -1.458 54.591 56.100 -0.085 0.000 1.115 161 R CB 0.136 30.417 30.300 -0.032 0.000 1.121 161 R HN 0.244 nan 8.270 nan 0.000 0.543 162 P HA -0.258 nan 4.420 nan 0.000 0.216 162 P C 0.532 177.783 177.300 -0.082 0.000 1.150 162 P CA 1.460 64.492 63.100 -0.113 0.000 0.843 162 P CB 0.117 31.886 31.700 0.115 0.000 0.787 163 E N -0.550 119.754 120.200 0.174 0.000 2.160 163 E HA -0.221 4.128 4.350 -0.001 0.000 0.195 163 E C 1.174 177.925 176.600 0.252 0.000 0.991 163 E CA 1.243 57.837 56.400 0.324 0.000 0.810 163 E CB -0.906 28.944 29.700 0.251 0.000 0.742 163 E HN 0.257 nan 8.360 nan 0.000 0.466 164 D N 0.430 120.912 120.400 0.136 0.000 2.103 164 D HA -0.154 4.485 4.640 -0.001 0.000 0.199 164 D C 1.801 178.263 176.300 0.271 0.000 0.978 164 D CA 1.076 55.172 54.000 0.159 0.000 0.829 164 D CB -0.462 40.259 40.800 -0.133 0.000 0.981 164 D HN 0.279 nan 8.370 nan 0.000 0.464 165 Y N 0.971 121.283 120.300 0.020 0.000 2.128 165 Y HA -0.242 4.308 4.550 -0.001 0.000 0.284 165 Y C 2.184 178.163 175.900 0.132 0.000 1.154 165 Y CA 1.553 59.678 58.100 0.041 0.000 1.149 165 Y CB -0.727 37.616 38.460 -0.195 0.000 0.976 165 Y HN -0.115 nan 8.280 nan 0.000 0.505 166 F N -0.084 119.977 119.950 0.185 0.000 2.134 166 F HA -0.214 4.312 4.527 -0.002 0.000 0.299 166 F C 2.791 178.632 175.800 0.068 0.000 1.097 166 F CA 1.417 59.472 58.000 0.091 0.000 1.264 166 F CB -0.379 38.731 39.000 0.183 0.000 1.001 166 F HN -0.051 nan 8.300 nan 0.000 0.479 167 R N 0.288 120.990 120.500 0.336 0.000 2.075 167 R HA -0.188 4.151 4.340 -0.001 0.000 0.232 167 R C 2.367 178.831 176.300 0.274 0.000 1.126 167 R CA 1.276 57.569 56.100 0.322 0.000 0.963 167 R CB -0.277 30.200 30.300 0.296 0.000 0.858 167 R HN 0.201 nan 8.270 nan 0.000 0.435 168 M N 0.405 120.087 119.600 0.137 0.000 2.099 168 M HA -0.124 4.356 4.480 -0.001 0.000 0.262 168 M C 2.066 178.346 176.300 -0.033 0.000 1.067 168 M CA 1.610 56.885 55.300 -0.041 0.000 1.124 168 M CB -0.540 32.003 32.600 -0.096 0.000 1.353 168 M HN 0.197 nan 8.290 nan 0.000 0.410 169 V N 1.154 120.984 119.914 -0.141 0.000 2.515 169 V HA -0.148 3.971 4.120 -0.001 0.000 0.250 169 V C 2.506 178.619 176.094 0.032 0.000 1.058 169 V CA 1.776 63.998 62.300 -0.131 0.000 1.064 169 V CB -0.824 30.773 31.823 -0.377 0.000 0.675 169 V HN 0.590 nan 8.190 nan 0.000 0.461 170 A N -1.115 121.757 122.820 0.087 0.000 1.933 170 A HA -0.242 4.078 4.320 -0.001 0.000 0.218 170 A C 1.892 179.508 177.584 0.054 0.000 1.175 170 A CA 2.218 54.302 52.037 0.079 0.000 0.628 170 A CB -0.731 18.310 19.000 0.068 0.000 0.814 170 A HN 0.762 nan 8.150 nan 0.000 0.444 171 H N -1.045 118.079 119.070 0.091 0.000 2.355 171 H HA 0.074 4.629 4.556 -0.001 0.000 0.303 171 H C 2.048 177.447 175.328 0.119 0.000 1.061 171 H CA 1.557 57.666 56.048 0.102 0.000 1.368 171 H CB 0.013 29.823 29.762 0.079 0.000 1.412 171 H HN 0.488 nan 8.280 nan 0.000 0.523 172 K N -0.080 120.437 120.400 0.195 0.000 2.097 172 K HA -0.022 4.297 4.320 -0.001 0.000 0.205 172 K C 1.544 178.311 176.600 0.278 0.000 1.050 172 K CA 1.341 57.724 56.287 0.159 0.000 0.938 172 K CB 0.163 32.693 32.500 0.049 0.000 0.718 172 K HN 0.300 nan 8.250 nan 0.000 0.442 173 A N -0.683 122.279 122.820 0.237 0.000 1.895 173 A HA 0.381 4.700 4.320 -0.001 0.000 0.198 173 A C 1.896 179.509 177.584 0.048 0.000 1.709 173 A CA 0.433 52.603 52.037 0.221 0.000 1.194 173 A CB -0.218 18.874 19.000 0.154 0.000 1.260 173 A HN 0.251 nan 8.150 nan 0.000 0.441 174 A N -0.754 122.114 122.820 0.081 0.000 1.902 174 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 174 A C 2.006 179.582 177.584 -0.012 0.000 1.181 174 A CA 1.816 53.868 52.037 0.026 0.000 0.623 174 A CB -0.861 18.171 19.000 0.053 0.000 0.818 174 A HN 0.708 nan 8.150 nan 0.000 0.443 175 Y N -0.203 120.086 120.300 -0.019 0.000 2.089 175 Y HA -0.306 4.243 4.550 -0.001 0.000 0.282 175 Y C 2.388 178.274 175.900 -0.024 0.000 1.139 175 Y CA 2.412 60.494 58.100 -0.030 0.000 1.123 175 Y CB -0.682 37.761 38.460 -0.030 0.000 0.980 175 Y HN 0.549 nan 8.280 nan 0.000 0.493 176 Y N -1.363 118.992 120.300 0.092 0.000 2.439 176 Y HA -0.011 4.539 4.550 -0.001 0.000 0.292 176 Y C 1.959 177.807 175.900 -0.088 0.000 1.130 176 Y CA 1.374 59.456 58.100 -0.029 0.000 1.254 176 Y CB -1.122 37.389 38.460 0.084 0.000 1.000 176 Y HN -0.028 nan 8.280 nan 0.000 0.554 177 T N 0.283 114.463 114.554 -0.623 0.000 2.852 177 T HA 0.141 4.490 4.350 -0.001 0.000 0.256 177 T C 1.937 176.433 174.700 -0.341 0.000 1.038 177 T CA 1.486 63.237 62.100 -0.582 0.000 1.141 177 T CB -0.330 68.199 68.868 -0.564 0.000 0.869 177 T HN 0.519 nan 8.240 nan 0.000 0.439 178 A N -0.010 122.637 122.820 -0.288 0.000 2.127 178 A HA 0.422 4.741 4.320 -0.001 0.000 0.204 178 A C 2.223 179.651 177.584 -0.260 0.000 1.243 178 A CA 0.066 51.962 52.037 -0.235 0.000 0.887 178 A CB -0.031 18.865 19.000 -0.173 0.000 0.933 178 A HN 0.272 nan 8.150 nan 0.000 0.479 179 V N -0.017 119.675 119.914 -0.370 0.000 2.426 179 V HA -0.048 4.071 4.120 -0.001 0.000 0.242 179 V C 2.986 178.784 176.094 -0.493 0.000 1.036 179 V CA 1.631 63.651 62.300 -0.466 0.000 1.044 179 V CB -0.977 30.386 31.823 -0.768 0.000 0.688 179 V HN 0.506 nan 8.190 nan 0.000 0.462 180 A N 0.885 123.345 122.820 -0.599 0.000 1.917 180 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 180 A C 0.471 177.877 177.584 -0.295 0.000 1.182 180 A CA 2.283 54.058 52.037 -0.437 0.000 0.633 180 A CB -1.930 16.840 19.000 -0.383 0.000 0.819 180 A HN 0.523 nan 8.150 nan 0.000 0.448 181 P HA -0.113 nan 4.420 nan 0.000 0.218 181 P C 1.413 178.619 177.300 -0.157 0.000 1.149 181 P CA 0.827 63.824 63.100 -0.173 0.000 0.817 181 P CB -0.102 31.512 31.700 -0.143 0.000 0.785 182 L N -1.183 119.922 121.223 -0.196 0.000 2.023 182 L HA -0.091 4.248 4.340 -0.001 0.000 0.205 182 L C 2.632 179.465 176.870 -0.061 0.000 1.073 182 L CA 1.492 56.183 54.840 -0.249 0.000 0.745 182 L CB -0.709 41.029 42.059 -0.536 0.000 0.900 182 L HN -0.134 nan 8.230 nan 0.000 0.435 183 R N 0.153 120.663 120.500 0.017 0.000 2.081 183 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 183 R C 2.336 178.600 176.300 -0.060 0.000 1.131 183 R CA 1.166 57.318 56.100 0.085 0.000 0.960 183 R CB -0.423 29.889 30.300 0.019 0.000 0.856 183 R HN 0.302 nan 8.270 nan 0.000 0.436 184 L N -0.358 120.786 121.223 -0.132 0.000 2.046 184 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 184 L C 2.592 179.375 176.870 -0.144 0.000 1.077 184 L CA 1.459 56.214 54.840 -0.141 0.000 0.747 184 L CB -0.869 41.090 42.059 -0.167 0.000 0.896 184 L HN 0.385 nan 8.230 nan 0.000 0.432 185 G N -0.420 108.264 108.800 -0.193 0.000 2.476 185 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.218 185 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.218 185 G C 1.744 176.308 174.900 -0.560 0.000 1.164 185 G CA 0.936 45.875 45.100 -0.268 0.000 0.768 185 G HN 0.490 nan 8.290 nan 0.000 0.560 186 A N 0.513 122.837 122.820 -0.825 0.000 1.873 186 A HA 0.119 4.438 4.320 -0.001 0.000 0.215 186 A C 2.467 179.959 177.584 -0.153 0.000 1.186 186 A CA 1.336 53.070 52.037 -0.505 0.000 0.616 186 A CB -0.443 18.439 19.000 -0.198 0.000 0.823 186 A HN 0.350 nan 8.150 nan 0.000 0.442 187 L N -0.634 120.525 121.223 -0.107 0.000 2.083 187 L HA -0.170 4.169 4.340 -0.001 0.000 0.209 187 L C 2.452 179.324 176.870 0.003 0.000 1.083 187 L CA 0.966 55.786 54.840 -0.033 0.000 0.752 187 L CB -0.561 41.483 42.059 -0.026 0.000 0.899 187 L HN 0.353 nan 8.230 nan 0.000 0.433 188 L N -0.294 120.927 121.223 -0.003 0.000 2.191 188 L HA -0.143 4.197 4.340 -0.001 0.000 0.212 188 L C 2.339 179.256 176.870 0.079 0.000 1.103 188 L CA 0.875 55.758 54.840 0.072 0.000 0.769 188 L CB -0.505 41.602 42.059 0.081 0.000 0.908 188 L HN 0.227 nan 8.230 nan 0.000 0.438 189 A N -0.567 122.282 122.820 0.048 0.000 2.307 189 A HA 0.391 4.710 4.320 -0.001 0.000 0.218 189 A C 1.599 179.220 177.584 0.061 0.000 1.228 189 A CA 0.486 52.565 52.037 0.071 0.000 0.857 189 A CB -0.353 18.711 19.000 0.106 0.000 0.897 189 A HN 0.443 nan 8.150 nan 0.000 0.495 190 G N -0.076 108.754 108.800 0.051 0.000 2.198 190 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.260 190 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.260 190 G C 0.036 174.959 174.900 0.038 0.000 1.025 190 G CA 0.786 45.914 45.100 0.046 0.000 0.769 190 G HN 0.613 nan 8.290 nan 0.000 0.507 191 K N -0.209 120.210 120.400 0.032 0.000 2.221 191 K HA 0.595 4.914 4.320 -0.001 0.000 0.243 191 K C -0.054 176.549 176.600 0.004 0.000 0.968 191 K CA -0.667 55.638 56.287 0.031 0.000 0.846 191 K CB 1.409 33.951 32.500 0.071 0.000 1.141 191 K HN 0.045 nan 8.250 nan 0.000 0.434 192 T N 3.884 118.434 114.554 -0.007 0.000 2.749 192 T HA 0.202 4.551 4.350 -0.001 0.000 0.295 192 T C -2.339 172.311 174.700 -0.083 0.000 0.936 192 T CA -1.315 60.766 62.100 -0.031 0.000 1.060 192 T CB 0.470 69.322 68.868 -0.028 0.000 0.904 192 T HN 0.266 nan 8.240 nan 0.000 0.500 193 P HA 0.201 nan 4.420 nan 0.000 0.268 193 P C -2.204 174.894 177.300 -0.336 0.000 1.204 193 P CA -1.163 61.774 63.100 -0.271 0.000 0.768 193 P CB -0.180 31.451 31.700 -0.115 0.000 0.842 194 P HA 0.080 nan 4.420 nan 0.000 0.274 194 P C 0.258 177.410 177.300 -0.246 0.000 1.237 194 P CA -0.278 62.615 63.100 -0.345 0.000 0.793 194 P CB 0.868 32.362 31.700 -0.343 0.000 0.977 195 A N 2.216 124.969 122.820 -0.111 0.000 2.076 195 A HA -0.100 4.220 4.320 -0.001 0.000 0.220 195 A C 2.187 179.767 177.584 -0.006 0.000 1.160 195 A CA 1.886 53.899 52.037 -0.040 0.000 0.653 195 A CB -1.463 17.523 19.000 -0.023 0.000 0.801 195 A HN 0.619 nan 8.150 nan 0.000 0.455 196 A N -1.353 121.458 122.820 -0.015 0.000 2.070 196 A HA -0.088 4.232 4.320 -0.001 0.000 0.220 196 A C 1.979 179.663 177.584 0.167 0.000 1.159 196 A CA 1.184 53.247 52.037 0.044 0.000 0.656 196 A CB -0.765 18.253 19.000 0.031 0.000 0.800 196 A HN 0.720 nan 8.150 nan 0.000 0.453 197 Y N -0.763 119.523 120.300 -0.024 0.000 2.145 197 Y HA -0.230 4.319 4.550 -0.002 0.000 0.286 197 Y C 2.660 178.522 175.900 -0.065 0.000 1.145 197 Y CA 1.299 59.382 58.100 -0.028 0.000 1.148 197 Y CB -0.028 38.433 38.460 0.003 0.000 0.981 197 Y HN 0.528 nan 8.280 nan 0.000 0.507 198 E N 0.791 121.068 120.200 0.128 0.000 2.046 198 E HA -0.193 4.156 4.350 -0.001 0.000 0.190 198 E C 1.728 178.347 176.600 0.031 0.000 0.982 198 E CA 1.157 57.593 56.400 0.059 0.000 0.800 198 E CB 0.011 29.776 29.700 0.109 0.000 0.756 198 E HN 0.497 nan 8.360 nan 0.000 0.449 199 E N -0.218 120.000 120.200 0.030 0.000 2.058 199 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 199 E C 2.043 178.629 176.600 -0.024 0.000 0.997 199 E CA 1.122 57.523 56.400 0.001 0.000 0.801 199 E CB -0.248 29.450 29.700 -0.004 0.000 0.746 199 E HN 0.420 nan 8.360 nan 0.000 0.450 200 G N 0.388 109.171 108.800 -0.029 0.000 2.408 200 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.215 200 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.215 200 G C 1.566 176.420 174.900 -0.077 0.000 1.156 200 G CA 0.592 45.650 45.100 -0.070 0.000 0.793 200 G HN 0.370 nan 8.290 nan 0.000 0.535 201 G N 0.962 109.720 108.800 -0.071 0.000 2.422 201 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.218 201 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.218 201 G C 1.783 176.638 174.900 -0.075 0.000 1.146 201 G CA 0.607 45.649 45.100 -0.096 0.000 0.769 201 G HN 0.405 nan 8.290 nan 0.000 0.547 202 L N -0.375 120.819 121.223 -0.048 0.000 2.083 202 L HA -0.035 4.304 4.340 -0.001 0.000 0.209 202 L C 3.183 180.043 176.870 -0.017 0.000 1.083 202 L CA 0.921 55.750 54.840 -0.018 0.000 0.752 202 L CB -0.318 41.743 42.059 0.002 0.000 0.899 202 L HN 0.160 nan 8.230 nan 0.000 0.433 203 R N -0.526 119.950 120.500 -0.040 0.000 2.073 203 R HA -0.166 4.173 4.340 -0.001 0.000 0.234 203 R C 2.213 178.503 176.300 -0.016 0.000 1.134 203 R CA 1.112 57.183 56.100 -0.048 0.000 0.952 203 R CB -0.418 29.840 30.300 -0.071 0.000 0.850 203 R HN 0.135 nan 8.270 nan 0.000 0.433 204 L N -0.033 121.175 121.223 -0.026 0.000 2.017 204 L HA -0.080 4.260 4.340 -0.001 0.000 0.208 204 L C 2.409 179.308 176.870 0.048 0.000 1.073 204 L CA 2.103 56.939 54.840 -0.006 0.000 0.745 204 L CB -1.187 40.846 42.059 -0.044 0.000 0.894 204 L HN 0.301 nan 8.230 nan 0.000 0.432 205 G N -2.394 106.422 108.800 0.026 0.000 2.422 205 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 205 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 205 G C 1.535 176.537 174.900 0.171 0.000 1.146 205 G CA 1.311 46.459 45.100 0.080 0.000 0.769 205 G HN 0.396 nan 8.290 nan 0.000 0.547 206 T N 1.418 116.047 114.554 0.126 0.000 2.812 206 T HA 0.127 4.477 4.350 -0.001 0.000 0.264 206 T C 2.853 177.668 174.700 0.192 0.000 1.042 206 T CA 1.258 63.461 62.100 0.172 0.000 1.140 206 T CB -0.326 68.643 68.868 0.169 0.000 0.870 206 T HN 0.349 nan 8.240 nan 0.000 0.445 207 A N 1.486 124.391 122.820 0.141 0.000 1.908 207 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 207 A C 2.000 179.666 177.584 0.137 0.000 1.181 207 A CA 1.568 53.675 52.037 0.117 0.000 0.627 207 A CB -1.028 18.014 19.000 0.070 0.000 0.818 207 A HN 0.505 nan 8.150 nan 0.000 0.445 208 F N 0.694 120.661 119.950 0.028 0.000 2.126 208 F HA -0.222 4.304 4.527 -0.002 0.000 0.299 208 F C 2.370 178.197 175.800 0.045 0.000 1.096 208 F CA 2.246 60.257 58.000 0.019 0.000 1.255 208 F CB -0.367 38.628 39.000 -0.007 0.000 0.997 208 F HN 0.232 nan 8.300 nan 0.000 0.479 209 Q N 0.585 120.255 119.800 -0.216 0.000 2.084 209 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 209 Q C 2.537 178.473 176.000 -0.107 0.000 0.978 209 Q CA 2.061 57.709 55.803 -0.259 0.000 0.844 209 Q CB -0.468 28.286 28.738 0.027 0.000 0.898 209 Q HN 0.548 nan 8.270 nan 0.000 0.426 210 I N -0.042 120.543 120.570 0.026 0.000 2.179 210 I HA -0.242 3.927 4.170 -0.001 0.000 0.242 210 I C 2.352 178.440 176.117 -0.047 0.000 1.088 210 I CA 0.761 62.072 61.300 0.018 0.000 1.357 210 I CB -0.360 37.677 38.000 0.060 0.000 1.051 210 I HN -0.040 nan 8.210 nan 0.000 0.409 211 V N 0.866 120.747 119.914 -0.056 0.000 2.343 211 V HA -0.296 3.823 4.120 -0.001 0.000 0.247 211 V C 2.104 178.140 176.094 -0.096 0.000 1.051 211 V CA 1.973 64.241 62.300 -0.054 0.000 1.036 211 V CB -0.703 31.115 31.823 -0.008 0.000 0.654 211 V HN 0.416 nan 8.190 nan 0.000 0.451 212 D N 0.152 120.429 120.400 -0.205 0.000 2.104 212 D HA -0.174 4.466 4.640 -0.001 0.000 0.194 212 D C 1.898 178.126 176.300 -0.121 0.000 0.994 212 D CA 1.599 55.470 54.000 -0.215 0.000 0.830 212 D CB -0.364 40.191 40.800 -0.408 0.000 0.959 212 D HN 0.429 nan 8.370 nan 0.000 0.452 213 D N 0.162 120.498 120.400 -0.106 0.000 2.144 213 D HA -0.083 4.556 4.640 -0.001 0.000 0.200 213 D C 2.296 178.559 176.300 -0.062 0.000 0.978 213 D CA 0.307 54.267 54.000 -0.066 0.000 0.833 213 D CB -0.162 40.609 40.800 -0.048 0.000 0.961 213 D HN 0.088 nan 8.370 nan 0.000 0.470 214 V N 0.980 120.858 119.914 -0.061 0.000 2.379 214 V HA -0.173 3.946 4.120 -0.001 0.000 0.245 214 V C 2.418 178.485 176.094 -0.046 0.000 1.044 214 V CA 0.824 63.093 62.300 -0.052 0.000 1.036 214 V CB -0.356 31.443 31.823 -0.041 0.000 0.664 214 V HN 0.126 nan 8.190 nan 0.000 0.453 215 L N 1.211 122.410 121.223 -0.041 0.000 2.079 215 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 215 L C 2.290 179.144 176.870 -0.026 0.000 1.081 215 L CA 2.098 56.921 54.840 -0.028 0.000 0.752 215 L CB -1.053 40.994 42.059 -0.021 0.000 0.896 215 L HN 0.450 nan 8.230 nan 0.000 0.433 216 N N -0.212 118.468 118.700 -0.034 0.000 2.166 216 N HA -0.206 4.533 4.740 -0.001 0.000 0.186 216 N C 1.854 177.343 175.510 -0.036 0.000 1.019 216 N CA 1.686 54.721 53.050 -0.026 0.000 0.856 216 N CB -0.098 38.372 38.487 -0.028 0.000 0.993 216 N HN 0.493 nan 8.380 nan 0.000 0.426 217 L N 0.396 121.585 121.223 -0.057 0.000 2.217 217 L HA -0.007 4.332 4.340 -0.001 0.000 0.211 217 L C 1.550 178.383 176.870 -0.061 0.000 1.107 217 L CA 0.881 55.672 54.840 -0.082 0.000 0.783 217 L CB -0.121 41.872 42.059 -0.110 0.000 0.919 217 L HN 0.161 nan 8.230 nan 0.000 0.442 218 E N -0.582 119.594 120.200 -0.041 0.000 2.481 218 E HA 0.041 4.390 4.350 -0.001 0.000 0.198 218 E C 1.859 178.454 176.600 -0.008 0.000 1.027 218 E CA 0.294 56.678 56.400 -0.026 0.000 0.900 218 E CB 0.352 30.036 29.700 -0.026 0.000 0.993 218 E HN 0.399 nan 8.360 nan 0.000 0.482 219 G N 0.373 109.172 108.800 -0.001 0.000 2.920 219 G HA2 0.098 4.057 3.960 -0.001 0.000 0.208 219 G HA3 0.098 4.057 3.960 -0.001 0.000 0.208 219 G C 1.160 176.075 174.900 0.025 0.000 1.159 219 G CA 0.304 45.410 45.100 0.011 0.000 0.784 219 G HN 0.362 nan 8.290 nan 0.000 0.535 220 G N 0.003 108.825 108.800 0.036 0.000 2.176 220 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.253 220 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.253 220 G C 0.498 175.452 174.900 0.090 0.000 0.979 220 G CA 0.458 45.594 45.100 0.059 0.000 0.641 220 G HN 0.551 nan 8.290 nan 0.000 0.530 221 E N -0.279 119.972 120.200 0.085 0.000 2.869 221 E HA 0.549 4.898 4.350 -0.001 0.000 0.207 221 E C 1.869 178.544 176.600 0.124 0.000 0.986 221 E CA 0.253 56.718 56.400 0.109 0.000 1.131 221 E CB 0.502 30.244 29.700 0.070 0.000 1.098 221 E HN 0.501 nan 8.360 nan 0.000 0.459 222 A N 0.042 122.931 122.820 0.115 0.000 2.067 222 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 222 A C 1.262 178.848 177.584 0.004 0.000 1.158 222 A CA 0.997 53.039 52.037 0.008 0.000 0.661 222 A CB -0.439 18.494 19.000 -0.111 0.000 0.801 222 A HN 0.294 nan 8.150 nan 0.000 0.452 223 Y N -0.100 120.234 120.300 0.056 0.000 2.583 223 Y HA 0.302 4.852 4.550 -0.001 0.000 0.293 223 Y C 1.916 177.965 175.900 0.249 0.000 1.157 223 Y CA 0.053 58.241 58.100 0.147 0.000 1.315 223 Y CB -0.701 37.846 38.460 0.146 0.000 1.021 223 Y HN 0.482 nan 8.280 nan 0.000 0.536 224 G N 0.695 109.659 108.800 0.274 0.000 2.633 224 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.263 224 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.263 224 G C -0.730 174.254 174.900 0.141 0.000 1.310 224 G CA -0.327 44.884 45.100 0.186 0.000 0.914 224 G HN 0.229 nan 8.290 nan 0.000 0.569 225 K N 0.984 121.426 120.400 0.070 0.000 2.345 225 K HA 0.605 4.924 4.320 -0.001 0.000 0.255 225 K C -0.032 176.544 176.600 -0.040 0.000 0.934 225 K CA -0.435 55.864 56.287 0.020 0.000 0.801 225 K CB 1.635 34.145 32.500 0.017 0.000 1.137 225 K HN 0.597 nan 8.250 nan 0.000 0.424 226 E N 3.634 123.788 120.200 -0.077 0.000 2.240 226 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 226 E C -0.749 175.710 176.600 -0.236 0.000 1.385 226 E CA 0.241 56.566 56.400 -0.126 0.000 0.686 226 E CB -0.842 28.815 29.700 -0.071 0.000 1.125 226 E HN 0.707 nan 8.360 nan 0.000 0.359 227 R N -3.878 116.313 120.500 -0.515 0.000 3.525 227 R HA -0.215 4.125 4.340 -0.001 0.000 0.276 227 R C 0.275 176.326 176.300 -0.415 0.000 1.116 227 R CA 1.439 56.972 56.100 -0.944 0.000 0.745 227 R CB -2.482 27.505 30.300 -0.523 0.000 1.185 227 R HN 0.493 nan 8.270 nan 0.000 0.454 228 A N -0.763 121.954 122.820 -0.171 0.000 2.437 228 A HA 0.926 5.245 4.320 -0.001 0.000 0.292 228 A C 0.625 178.302 177.584 0.156 0.000 1.173 228 A CA 0.119 52.178 52.037 0.036 0.000 0.785 228 A CB 1.957 20.968 19.000 0.018 0.000 1.351 228 A HN 1.125 nan 8.150 nan 0.000 0.431 229 G N -0.464 108.416 108.800 0.133 0.000 2.541 229 G HA2 0.091 4.051 3.960 -0.001 0.000 0.686 229 G HA3 0.091 4.051 3.960 -0.001 0.000 0.686 229 G C -0.249 174.720 174.900 0.114 0.000 1.286 229 G CA 0.267 45.442 45.100 0.124 0.000 0.894 229 G HN 0.653 nan 8.290 nan 0.000 0.575 230 D N -0.356 120.084 120.400 0.067 0.000 2.133 230 D HA -0.092 4.547 4.640 -0.001 0.000 0.195 230 D C 2.694 179.012 176.300 0.029 0.000 0.997 230 D CA 1.754 55.781 54.000 0.045 0.000 0.840 230 D CB -0.037 40.769 40.800 0.010 0.000 0.947 230 D HN 0.392 nan 8.370 nan 0.000 0.452 231 L N -0.989 120.218 121.223 -0.027 0.000 2.068 231 L HA -0.107 4.233 4.340 -0.001 0.000 0.204 231 L C 2.356 179.177 176.870 -0.080 0.000 1.076 231 L CA 0.791 55.561 54.840 -0.117 0.000 0.753 231 L CB -0.505 41.387 42.059 -0.278 0.000 0.910 231 L HN 0.046 nan 8.230 nan 0.000 0.439 232 Y N 0.309 120.608 120.300 -0.002 0.000 2.274 232 Y HA -0.253 4.296 4.550 -0.002 0.000 0.290 232 Y C 2.328 178.259 175.900 0.052 0.000 1.145 232 Y CA 1.235 59.352 58.100 0.028 0.000 1.203 232 Y CB 0.106 38.589 38.460 0.039 0.000 0.984 232 Y HN 0.188 nan 8.280 nan 0.000 0.533 233 E N -0.928 119.395 120.200 0.205 0.000 2.479 233 E HA 0.141 4.490 4.350 -0.001 0.000 0.193 233 E C 1.257 177.959 176.600 0.170 0.000 1.049 233 E CA 0.445 56.944 56.400 0.166 0.000 0.870 233 E CB 0.217 29.997 29.700 0.134 0.000 0.944 233 E HN 0.387 nan 8.360 nan 0.000 0.492 234 G N 2.580 111.480 108.800 0.167 0.000 2.305 234 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.287 234 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.287 234 G C 0.120 175.182 174.900 0.270 0.000 1.036 234 G CA 0.773 46.029 45.100 0.261 0.000 0.887 234 G HN 0.257 nan 8.290 nan 0.000 0.505 235 K N -0.549 119.948 120.400 0.163 0.000 2.511 235 K HA 0.150 4.469 4.320 -0.001 0.000 0.280 235 K C 0.712 177.411 176.600 0.165 0.000 1.008 235 K CA -0.314 56.056 56.287 0.138 0.000 1.050 235 K CB 0.202 32.761 32.500 0.098 0.000 0.889 235 K HN 0.075 nan 8.250 nan 0.000 0.484 236 R N 2.991 123.590 120.500 0.164 0.000 3.247 236 R HA 0.042 4.382 4.340 -0.001 0.000 0.212 236 R C -0.362 176.068 176.300 0.215 0.000 1.604 236 R CA 0.044 56.256 56.100 0.187 0.000 1.279 236 R CB -0.509 29.916 30.300 0.208 0.000 1.277 236 R HN 0.651 nan 8.270 nan 0.000 0.669 237 T N -2.286 112.322 114.554 0.090 0.000 2.899 237 T HA 0.141 4.490 4.350 -0.001 0.000 0.284 237 T C 1.240 175.738 174.700 -0.337 0.000 1.004 237 T CA -0.917 61.148 62.100 -0.059 0.000 1.043 237 T CB 1.088 69.925 68.868 -0.050 0.000 1.013 237 T HN 0.264 nan 8.240 nan 0.000 0.518 238 L N 1.931 122.685 121.223 -0.780 0.000 2.046 238 L HA 0.096 4.435 4.340 -0.001 0.000 0.208 238 L C 2.259 178.998 176.870 -0.219 0.000 1.077 238 L CA 1.461 55.852 54.840 -0.748 0.000 0.747 238 L CB -0.908 40.686 42.059 -0.776 0.000 0.896 238 L HN 0.883 nan 8.230 nan 0.000 0.432 239 I N -1.532 118.960 120.570 -0.131 0.000 2.252 239 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 239 I C 2.278 178.391 176.117 -0.007 0.000 1.102 239 I CA 1.311 62.599 61.300 -0.020 0.000 1.385 239 I CB 0.019 37.996 38.000 -0.037 0.000 1.064 239 I HN 0.385 nan 8.210 nan 0.000 0.414 240 L N 0.895 122.099 121.223 -0.033 0.000 2.046 240 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 240 L C 2.201 179.124 176.870 0.087 0.000 1.077 240 L CA 1.866 56.723 54.840 0.029 0.000 0.747 240 L CB -0.640 41.440 42.059 0.035 0.000 0.896 240 L HN 0.229 nan 8.230 nan 0.000 0.432 241 L N -0.887 120.345 121.223 0.014 0.000 2.046 241 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 241 L C 2.743 179.568 176.870 -0.074 0.000 1.077 241 L CA 1.341 56.171 54.840 -0.016 0.000 0.747 241 L CB -0.553 41.464 42.059 -0.071 0.000 0.896 241 L HN 0.279 nan 8.230 nan 0.000 0.432 242 R N 0.352 120.792 120.500 -0.099 0.000 2.075 242 R HA -0.208 4.131 4.340 -0.001 0.000 0.232 242 R C 2.202 178.409 176.300 -0.154 0.000 1.126 242 R CA 1.521 57.486 56.100 -0.226 0.000 0.963 242 R CB -0.791 29.350 30.300 -0.265 0.000 0.858 242 R HN 0.258 nan 8.270 nan 0.000 0.435 243 F N 0.538 120.389 119.950 -0.166 0.000 2.102 243 F HA -0.119 4.407 4.527 -0.002 0.000 0.298 243 F C 1.597 177.314 175.800 -0.140 0.000 1.105 243 F CA 1.668 59.578 58.000 -0.151 0.000 1.239 243 F CB -0.349 38.565 39.000 -0.143 0.000 0.991 243 F HN 0.031 nan 8.300 nan 0.000 0.474 244 L N 0.521 121.643 121.223 -0.168 0.000 2.046 244 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 244 L C 2.564 179.268 176.870 -0.275 0.000 1.077 244 L CA 2.009 56.695 54.840 -0.257 0.000 0.747 244 L CB -1.045 40.985 42.059 -0.048 0.000 0.896 244 L HN 0.367 nan 8.230 nan 0.000 0.432 245 E N -0.458 119.608 120.200 -0.223 0.000 2.274 245 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 245 E C 1.482 177.936 176.600 -0.244 0.000 0.996 245 E CA 0.800 57.074 56.400 -0.210 0.000 0.840 245 E CB -0.030 29.554 29.700 -0.194 0.000 0.772 245 E HN 0.454 nan 8.360 nan 0.000 0.491 246 E N 0.877 120.894 120.200 -0.305 0.000 2.415 246 E HA 0.179 4.528 4.350 -0.001 0.000 0.197 246 E C 0.546 176.961 176.600 -0.309 0.000 1.007 246 E CA 0.439 56.669 56.400 -0.283 0.000 0.890 246 E CB 0.468 30.003 29.700 -0.275 0.000 0.891 246 E HN 0.319 nan 8.360 nan 0.000 0.496 247 A N 3.307 125.850 122.820 -0.461 0.000 2.462 247 A HA 0.299 4.619 4.320 -0.001 0.000 0.243 247 A C -2.221 175.208 177.584 -0.258 0.000 1.076 247 A CA -0.949 50.806 52.037 -0.470 0.000 0.773 247 A CB -0.250 18.263 19.000 -0.812 0.000 1.010 247 A HN -0.137 nan 8.150 nan 0.000 0.493 248 P HA 0.112 nan 4.420 nan 0.000 0.269 248 P C -1.726 175.523 177.300 -0.086 0.000 1.215 248 P CA -1.131 61.907 63.100 -0.102 0.000 0.780 248 P CB 0.189 31.852 31.700 -0.061 0.000 0.898 249 P HA -0.269 nan 4.420 nan 0.000 0.218 249 P C 1.217 178.497 177.300 -0.034 0.000 1.146 249 P CA 1.531 64.600 63.100 -0.053 0.000 0.820 249 P CB 0.219 31.893 31.700 -0.043 0.000 0.778 250 E N 0.722 120.910 120.200 -0.021 0.000 2.000 250 E HA -0.202 4.147 4.350 -0.001 0.000 0.199 250 E C 2.153 178.775 176.600 0.038 0.000 1.011 250 E CA 1.734 58.135 56.400 0.001 0.000 0.836 250 E CB -0.526 29.183 29.700 0.014 0.000 0.778 250 E HN 0.537 nan 8.360 nan 0.000 0.462 251 E N 0.441 120.699 120.200 0.097 0.000 2.204 251 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 251 E C 2.232 178.956 176.600 0.207 0.000 0.989 251 E CA 0.747 57.312 56.400 0.274 0.000 0.824 251 E CB -0.299 29.611 29.700 0.351 0.000 0.756 251 E HN 0.044 nan 8.360 nan 0.000 0.477 252 R N 1.017 121.525 120.500 0.014 0.000 2.081 252 R HA -0.125 4.214 4.340 -0.001 0.000 0.235 252 R C 2.316 178.618 176.300 0.003 0.000 1.131 252 R CA 1.486 57.559 56.100 -0.045 0.000 0.960 252 R CB -0.328 29.903 30.300 -0.114 0.000 0.856 252 R HN 0.280 nan 8.270 nan 0.000 0.436 253 A N 0.893 123.712 122.820 -0.002 0.000 1.898 253 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 253 A C 2.192 179.765 177.584 -0.018 0.000 1.181 253 A CA 1.342 53.369 52.037 -0.018 0.000 0.620 253 A CB -0.527 18.455 19.000 -0.030 0.000 0.819 253 A HN 0.393 nan 8.150 nan 0.000 0.442 254 R N -0.414 120.080 120.500 -0.011 0.000 2.075 254 R HA -0.075 4.264 4.340 -0.001 0.000 0.232 254 R C 2.268 178.583 176.300 0.025 0.000 1.126 254 R CA 1.385 57.421 56.100 -0.107 0.000 0.963 254 R CB -0.357 29.724 30.300 -0.365 0.000 0.858 254 R HN 0.439 nan 8.270 nan 0.000 0.435 255 A N 0.975 123.949 122.820 0.255 0.000 1.873 255 A HA -0.096 4.224 4.320 -0.001 0.000 0.215 255 A C 2.172 179.757 177.584 0.003 0.000 1.186 255 A CA 1.033 53.238 52.037 0.280 0.000 0.616 255 A CB -0.519 18.686 19.000 0.341 0.000 0.823 255 A HN 0.332 nan 8.150 nan 0.000 0.442 256 L N -0.743 120.449 121.223 -0.051 0.000 2.083 256 L HA -0.202 4.137 4.340 -0.001 0.000 0.209 256 L C 3.081 179.895 176.870 -0.094 0.000 1.083 256 L CA 0.957 55.712 54.840 -0.141 0.000 0.752 256 L CB -0.556 41.455 42.059 -0.080 0.000 0.899 256 L HN 0.466 nan 8.230 nan 0.000 0.433 257 A N 0.148 122.936 122.820 -0.053 0.000 1.902 257 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 257 A C 2.206 179.768 177.584 -0.037 0.000 1.181 257 A CA 1.727 53.740 52.037 -0.041 0.000 0.623 257 A CB -0.637 18.331 19.000 -0.053 0.000 0.818 257 A HN 0.338 nan 8.150 nan 0.000 0.443 258 L N -0.207 120.993 121.223 -0.039 0.000 2.017 258 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 258 L C 2.157 179.003 176.870 -0.039 0.000 1.073 258 L CA 1.721 56.547 54.840 -0.024 0.000 0.745 258 L CB -0.474 41.590 42.059 0.009 0.000 0.894 258 L HN 0.374 nan 8.230 nan 0.000 0.432 259 L N -0.321 120.828 121.223 -0.125 0.000 2.353 259 L HA -0.111 4.228 4.340 -0.001 0.000 0.220 259 L C 2.501 179.380 176.870 0.015 0.000 1.133 259 L CA 0.784 55.512 54.840 -0.187 0.000 0.798 259 L CB -0.829 40.761 42.059 -0.782 0.000 0.922 259 L HN 0.408 nan 8.230 nan 0.000 0.445 260 A N -0.259 122.574 122.820 0.022 0.000 2.119 260 A HA 0.104 4.423 4.320 -0.001 0.000 0.216 260 A C 1.141 178.778 177.584 0.089 0.000 1.152 260 A CA 0.270 52.363 52.037 0.092 0.000 0.708 260 A CB -0.261 18.773 19.000 0.057 0.000 0.805 260 A HN 0.254 nan 8.150 nan 0.000 0.460 261 L N 1.549 122.813 121.223 0.069 0.000 2.371 261 L HA 0.276 4.615 4.340 -0.001 0.000 0.272 261 L C -1.994 174.935 176.870 0.098 0.000 1.124 261 L CA -2.130 52.754 54.840 0.073 0.000 0.816 261 L CB 0.654 42.750 42.059 0.060 0.000 1.129 261 L HN 0.110 nan 8.230 nan 0.000 0.448 262 P HA 0.057 nan 4.420 nan 0.000 0.272 262 P C 0.124 177.498 177.300 0.124 0.000 1.230 262 P CA -0.487 62.673 63.100 0.101 0.000 0.788 262 P CB 0.516 32.262 31.700 0.077 0.000 0.949 263 R N 1.791 122.374 120.500 0.138 0.000 2.113 263 R HA -0.199 4.140 4.340 -0.001 0.000 0.244 263 R C 1.236 177.620 176.300 0.141 0.000 1.142 263 R CA 1.492 57.703 56.100 0.186 0.000 0.953 263 R CB -1.055 29.328 30.300 0.138 0.000 0.860 263 R HN 0.360 nan 8.270 nan 0.000 0.438 264 E N 0.707 120.948 120.200 0.069 0.000 2.338 264 E HA -0.062 4.287 4.350 -0.001 0.000 0.197 264 E C 1.666 178.305 176.600 0.065 0.000 1.007 264 E CA 1.218 57.638 56.400 0.034 0.000 0.849 264 E CB 0.120 29.832 29.700 0.020 0.000 0.774 264 E HN 0.610 nan 8.360 nan 0.000 0.506 265 A N 0.765 123.640 122.820 0.091 0.000 2.267 265 A HA 0.050 4.369 4.320 -0.001 0.000 0.213 265 A C 0.840 178.492 177.584 0.112 0.000 1.192 265 A CA -0.132 51.956 52.037 0.085 0.000 0.851 265 A CB 0.124 19.164 19.000 0.066 0.000 0.881 265 A HN -0.064 nan 8.150 nan 0.000 0.494 266 K N 1.718 122.223 120.400 0.175 0.000 2.383 266 K HA 0.267 4.586 4.320 -0.001 0.000 0.286 266 K C -2.708 174.022 176.600 0.217 0.000 1.051 266 K CA -1.501 54.894 56.287 0.181 0.000 0.974 266 K CB 0.328 32.952 32.500 0.205 0.000 0.968 266 K HN 0.121 nan 8.250 nan 0.000 0.475 267 P HA -0.021 nan 4.420 nan 0.000 0.271 267 P C 0.412 177.799 177.300 0.146 0.000 1.216 267 P CA -0.091 63.083 63.100 0.123 0.000 0.771 267 P CB 0.839 32.578 31.700 0.065 0.000 0.864 268 E N 3.099 123.423 120.200 0.207 0.000 2.085 268 E HA -0.264 4.085 4.350 -0.001 0.000 0.194 268 E C 1.723 178.445 176.600 0.203 0.000 0.994 268 E CA 1.541 58.097 56.400 0.261 0.000 0.801 268 E CB -0.286 29.570 29.700 0.261 0.000 0.743 268 E HN 0.503 nan 8.360 nan 0.000 0.453 269 A N 0.677 123.585 122.820 0.147 0.000 1.933 269 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 269 A C 2.004 179.670 177.584 0.137 0.000 1.175 269 A CA 1.823 53.940 52.037 0.135 0.000 0.628 269 A CB -0.472 18.579 19.000 0.085 0.000 0.814 269 A HN 0.285 nan 8.150 nan 0.000 0.444 270 E N -0.432 119.825 120.200 0.094 0.000 2.158 270 E HA -0.050 4.299 4.350 -0.001 0.000 0.191 270 E C 1.815 178.490 176.600 0.126 0.000 0.982 270 E CA 1.067 57.531 56.400 0.107 0.000 0.823 270 E CB -0.221 29.495 29.700 0.026 0.000 0.766 270 E HN 0.249 nan 8.360 nan 0.000 0.468 271 V N 0.018 119.918 119.914 -0.024 0.000 2.343 271 V HA -0.178 3.941 4.120 -0.001 0.000 0.247 271 V C 2.242 178.189 176.094 -0.245 0.000 1.051 271 V CA 1.901 64.062 62.300 -0.232 0.000 1.036 271 V CB -0.955 30.548 31.823 -0.533 0.000 0.654 271 V HN 0.480 nan 8.190 nan 0.000 0.451 272 G N -1.346 107.418 108.800 -0.060 0.000 2.422 272 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.218 272 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.218 272 G C 1.346 176.244 174.900 -0.003 0.000 1.146 272 G CA 0.758 45.857 45.100 -0.000 0.000 0.769 272 G HN 0.655 nan 8.290 nan 0.000 0.547 273 W N 1.002 122.254 121.300 -0.080 0.000 2.335 273 W HA -0.058 4.601 4.660 -0.002 0.000 0.311 273 W C 2.129 178.567 176.519 -0.135 0.000 1.213 273 W CA 1.396 58.695 57.345 -0.077 0.000 1.274 273 W CB -0.500 28.928 29.460 -0.054 0.000 1.148 273 W HN 0.152 nan 8.180 nan 0.000 0.498 274 L N 0.905 121.955 121.223 -0.288 0.000 2.042 274 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 274 L C 2.389 178.870 176.870 -0.648 0.000 1.076 274 L CA 2.229 56.688 54.840 -0.634 0.000 0.749 274 L CB -1.606 40.272 42.059 -0.302 0.000 0.893 274 L HN 0.230 nan 8.230 nan 0.000 0.432 275 L N -0.240 120.702 121.223 -0.469 0.000 2.012 275 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 275 L C 2.538 179.181 176.870 -0.378 0.000 1.073 275 L CA 2.075 56.666 54.840 -0.416 0.000 0.748 275 L CB -1.085 40.737 42.059 -0.396 0.000 0.891 275 L HN 0.477 nan 8.230 nan 0.000 0.431 276 E N -0.246 119.749 120.200 -0.341 0.000 2.058 276 E HA -0.249 4.101 4.350 -0.001 0.000 0.194 276 E C 2.244 178.626 176.600 -0.363 0.000 0.997 276 E CA 1.173 57.408 56.400 -0.275 0.000 0.801 276 E CB -0.049 29.532 29.700 -0.197 0.000 0.746 276 E HN 0.432 nan 8.360 nan 0.000 0.450 277 R N 0.252 120.393 120.500 -0.598 0.000 2.073 277 R HA -0.069 4.270 4.340 -0.001 0.000 0.234 277 R C 2.710 178.677 176.300 -0.555 0.000 1.134 277 R CA 0.742 56.490 56.100 -0.587 0.000 0.952 277 R CB -1.015 28.745 30.300 -0.900 0.000 0.850 277 R HN 0.304 nan 8.270 nan 0.000 0.433 278 L N 0.614 121.386 121.223 -0.750 0.000 2.046 278 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 278 L C 2.406 179.094 176.870 -0.304 0.000 1.077 278 L CA 1.138 55.604 54.840 -0.624 0.000 0.747 278 L CB -0.448 41.264 42.059 -0.579 0.000 0.896 278 L HN 0.120 nan 8.230 nan 0.000 0.432 279 L N -0.678 120.391 121.223 -0.257 0.000 2.376 279 L HA -0.091 4.248 4.340 -0.001 0.000 0.219 279 L C 2.296 179.103 176.870 -0.106 0.000 1.133 279 L CA 0.617 55.366 54.840 -0.152 0.000 0.816 279 L CB -0.447 41.533 42.059 -0.132 0.000 0.933 279 L HN 0.231 nan 8.230 nan 0.000 0.449 280 A N -0.873 121.877 122.820 -0.117 0.000 2.303 280 A HA 0.122 4.441 4.320 -0.001 0.000 0.217 280 A C 1.222 178.791 177.584 -0.026 0.000 1.205 280 A CA 0.137 52.136 52.037 -0.063 0.000 0.875 280 A CB -0.003 18.958 19.000 -0.066 0.000 0.910 280 A HN 0.352 nan 8.150 nan 0.000 0.501 281 S N -0.711 114.978 115.700 -0.019 0.000 2.603 281 S HA 0.337 4.806 4.470 -0.001 0.000 0.268 281 S C 0.766 175.394 174.600 0.047 0.000 1.317 281 S CA -0.474 57.759 58.200 0.054 0.000 1.012 281 S CB 0.813 64.116 63.200 0.171 0.000 0.926 281 S HN 0.407 nan 8.310 nan 0.000 0.539 282 R N 0.977 121.508 120.500 0.051 0.000 2.189 282 R HA 0.024 4.363 4.340 -0.001 0.000 0.218 282 R C 2.453 178.816 176.300 0.105 0.000 1.074 282 R CA 0.937 57.073 56.100 0.059 0.000 0.991 282 R CB -0.820 29.500 30.300 0.033 0.000 0.883 282 R HN 0.827 nan 8.270 nan 0.000 0.457 283 A N 1.581 124.456 122.820 0.091 0.000 1.978 283 A HA -0.188 4.131 4.320 -0.001 0.000 0.220 283 A C 2.073 179.765 177.584 0.180 0.000 1.170 283 A CA 1.132 53.248 52.037 0.132 0.000 0.636 283 A CB -0.387 18.680 19.000 0.111 0.000 0.810 283 A HN 0.249 nan 8.150 nan 0.000 0.448 284 L N -0.268 121.012 121.223 0.095 0.000 1.994 284 L HA -0.083 4.257 4.340 -0.001 0.000 0.208 284 L C 2.674 179.590 176.870 0.077 0.000 1.071 284 L CA 2.406 57.277 54.840 0.053 0.000 0.745 284 L CB -0.798 41.261 42.059 -0.001 0.000 0.892 284 L HN 0.320 nan 8.230 nan 0.000 0.431 285 A N -1.537 121.337 122.820 0.090 0.000 1.930 285 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 285 A C 2.132 179.788 177.584 0.120 0.000 1.175 285 A CA 1.544 53.630 52.037 0.081 0.000 0.627 285 A CB -1.440 17.605 19.000 0.075 0.000 0.815 285 A HN 0.759 nan 8.150 nan 0.000 0.443 286 W N 0.640 121.937 121.300 -0.005 0.000 2.355 286 W HA -0.107 4.552 4.660 -0.002 0.000 0.309 286 W C 2.455 178.979 176.519 0.008 0.000 1.206 286 W CA 2.214 59.562 57.345 0.004 0.000 1.284 286 W CB -0.207 29.254 29.460 0.002 0.000 1.145 286 W HN 0.335 nan 8.180 nan 0.000 0.502 287 A N 0.463 123.399 122.820 0.193 0.000 1.902 287 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 287 A C 1.935 179.461 177.584 -0.096 0.000 1.181 287 A CA 2.043 54.081 52.037 0.001 0.000 0.623 287 A CB -0.721 18.327 19.000 0.081 0.000 0.818 287 A HN 0.385 nan 8.150 nan 0.000 0.443 288 K N -0.318 120.055 120.400 -0.046 0.000 2.057 288 K HA -0.059 4.260 4.320 -0.001 0.000 0.207 288 K C 2.291 178.836 176.600 -0.092 0.000 1.049 288 K CA 1.125 57.381 56.287 -0.052 0.000 0.931 288 K CB -0.323 32.163 32.500 -0.024 0.000 0.714 288 K HN 0.442 nan 8.250 nan 0.000 0.440 289 A N 1.629 124.371 122.820 -0.131 0.000 1.933 289 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 289 A C 1.944 179.391 177.584 -0.229 0.000 1.175 289 A CA 1.345 53.285 52.037 -0.162 0.000 0.628 289 A CB -0.229 18.669 19.000 -0.169 0.000 0.814 289 A HN 0.159 nan 8.150 nan 0.000 0.444 290 E N -0.019 119.963 120.200 -0.363 0.000 2.077 290 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 290 E C 2.349 178.860 176.600 -0.149 0.000 0.989 290 E CA 1.230 57.427 56.400 -0.339 0.000 0.800 290 E CB -0.527 28.881 29.700 -0.486 0.000 0.746 290 E HN 0.575 nan 8.360 nan 0.000 0.452 291 A N 1.587 124.347 122.820 -0.099 0.000 1.898 291 A HA -0.183 4.136 4.320 -0.001 0.000 0.216 291 A C 2.083 179.643 177.584 -0.041 0.000 1.181 291 A CA 1.447 53.464 52.037 -0.033 0.000 0.620 291 A CB -0.282 18.709 19.000 -0.014 0.000 0.819 291 A HN 0.104 nan 8.150 nan 0.000 0.442 292 K N -0.742 119.622 120.400 -0.060 0.000 2.057 292 K HA -0.155 4.164 4.320 -0.001 0.000 0.207 292 K C 2.396 178.961 176.600 -0.059 0.000 1.049 292 K CA 1.453 57.710 56.287 -0.050 0.000 0.931 292 K CB -0.196 32.273 32.500 -0.051 0.000 0.714 292 K HN 0.494 nan 8.250 nan 0.000 0.440 293 R N 1.388 121.838 120.500 -0.082 0.000 2.073 293 R HA -0.118 4.221 4.340 -0.001 0.000 0.234 293 R C 2.257 178.509 176.300 -0.081 0.000 1.134 293 R CA 1.254 57.304 56.100 -0.084 0.000 0.952 293 R CB -0.298 29.936 30.300 -0.109 0.000 0.850 293 R HN 0.111 nan 8.270 nan 0.000 0.433 294 L N 0.659 121.830 121.223 -0.086 0.000 2.046 294 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 294 L C 2.956 179.792 176.870 -0.057 0.000 1.077 294 L CA 1.183 55.974 54.840 -0.082 0.000 0.747 294 L CB -0.551 41.463 42.059 -0.076 0.000 0.896 294 L HN 0.357 nan 8.230 nan 0.000 0.432 295 Q N 0.022 119.799 119.800 -0.038 0.000 2.050 295 Q HA -0.211 4.129 4.340 -0.001 0.000 0.202 295 Q C 2.342 178.315 176.000 -0.044 0.000 0.980 295 Q CA 2.055 57.841 55.803 -0.028 0.000 0.840 295 Q CB -0.159 28.571 28.738 -0.012 0.000 0.898 295 Q HN 0.534 nan 8.270 nan 0.000 0.424 296 A N 0.857 123.650 122.820 -0.047 0.000 1.902 296 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 296 A C 1.925 179.474 177.584 -0.059 0.000 1.181 296 A CA 1.631 53.639 52.037 -0.049 0.000 0.623 296 A CB -0.496 18.477 19.000 -0.045 0.000 0.818 296 A HN 0.457 nan 8.150 nan 0.000 0.443 297 E N -0.693 119.469 120.200 -0.064 0.000 2.077 297 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 297 E C 2.162 178.715 176.600 -0.078 0.000 0.989 297 E CA 0.785 57.144 56.400 -0.068 0.000 0.800 297 E CB -0.371 29.286 29.700 -0.072 0.000 0.746 297 E HN 0.612 nan 8.360 nan 0.000 0.452 298 G N 1.435 110.186 108.800 -0.081 0.000 2.421 298 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.216 298 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.216 298 G C 1.598 176.417 174.900 -0.134 0.000 1.171 298 G CA 0.466 45.508 45.100 -0.096 0.000 0.775 298 G HN 0.081 nan 8.290 nan 0.000 0.543 299 L N 0.682 121.833 121.223 -0.120 0.000 2.079 299 L HA -0.099 4.240 4.340 -0.001 0.000 0.210 299 L C 3.425 180.201 176.870 -0.158 0.000 1.081 299 L CA 1.037 55.788 54.840 -0.148 0.000 0.752 299 L CB -0.425 41.580 42.059 -0.090 0.000 0.896 299 L HN 0.330 nan 8.230 nan 0.000 0.433 300 A N 0.091 122.845 122.820 -0.111 0.000 1.902 300 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 300 A C 2.238 179.758 177.584 -0.106 0.000 1.181 300 A CA 1.361 53.342 52.037 -0.093 0.000 0.623 300 A CB -0.696 18.264 19.000 -0.067 0.000 0.818 300 A HN 0.350 nan 8.150 nan 0.000 0.443 301 L N -0.762 120.394 121.223 -0.110 0.000 2.131 301 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 301 L C 2.238 179.028 176.870 -0.134 0.000 1.092 301 L CA 0.935 55.716 54.840 -0.098 0.000 0.759 301 L CB -0.278 41.733 42.059 -0.080 0.000 0.903 301 L HN 0.381 nan 8.230 nan 0.000 0.435 302 L N -1.403 119.667 121.223 -0.255 0.000 2.446 302 L HA -0.051 4.288 4.340 -0.001 0.000 0.219 302 L C 2.341 178.919 176.870 -0.486 0.000 1.116 302 L CA -0.033 54.522 54.840 -0.475 0.000 0.844 302 L CB -0.215 41.272 42.059 -0.955 0.000 0.970 302 L HN 0.144 nan 8.230 nan 0.000 0.457 303 E N 1.456 121.486 120.200 -0.283 0.000 2.070 303 E HA -0.251 4.098 4.350 -0.001 0.000 0.197 303 E C 2.198 178.789 176.600 -0.016 0.000 1.004 303 E CA 1.908 58.232 56.400 -0.126 0.000 0.805 303 E CB -0.100 29.555 29.700 -0.074 0.000 0.744 303 E HN 0.358 nan 8.360 nan 0.000 0.451 304 A N 0.678 123.487 122.820 -0.018 0.000 1.883 304 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 304 A C 2.463 180.089 177.584 0.070 0.000 1.186 304 A CA 2.593 54.642 52.037 0.020 0.000 0.624 304 A CB -1.159 17.844 19.000 0.005 0.000 0.822 304 A HN 0.408 nan 8.150 nan 0.000 0.444 305 A N -1.276 121.606 122.820 0.103 0.000 1.898 305 A HA 0.067 4.386 4.320 -0.001 0.000 0.216 305 A C 1.941 179.723 177.584 0.331 0.000 1.181 305 A CA 1.500 53.664 52.037 0.212 0.000 0.620 305 A CB -0.690 18.503 19.000 0.323 0.000 0.819 305 A HN 0.412 nan 8.150 nan 0.000 0.442 306 F N 0.548 120.528 119.950 0.051 0.000 2.095 306 F HA -0.180 4.346 4.527 -0.002 0.000 0.298 306 F C 2.664 178.447 175.800 -0.029 0.000 1.104 306 F CA 1.338 59.331 58.000 -0.011 0.000 1.232 306 F CB -1.120 37.861 39.000 -0.032 0.000 0.987 306 F HN 0.357 nan 8.300 nan 0.000 0.475 307 Q N -0.477 119.434 119.800 0.185 0.000 2.234 307 Q HA -0.194 4.145 4.340 -0.001 0.000 0.206 307 Q C 1.120 177.148 176.000 0.047 0.000 0.980 307 Q CA 1.415 57.268 55.803 0.083 0.000 0.869 307 Q CB -0.244 28.529 28.738 0.058 0.000 0.912 307 Q HN 0.362 nan 8.270 nan 0.000 0.436 308 D N -0.126 120.309 120.400 0.058 0.000 2.349 308 D HA 0.083 4.722 4.640 -0.001 0.000 0.215 308 D C 0.115 176.417 176.300 0.004 0.000 1.016 308 D CA 0.209 54.227 54.000 0.031 0.000 0.870 308 D CB 0.209 41.033 40.800 0.041 0.000 0.917 308 D HN 0.155 nan 8.370 nan 0.000 0.524 309 L N 2.337 123.543 121.223 -0.029 0.000 2.453 309 L HA 0.092 4.431 4.340 -0.001 0.000 0.272 309 L C -0.874 175.950 176.870 -0.077 0.000 1.182 309 L CA -0.994 53.780 54.840 -0.109 0.000 0.858 309 L CB 0.771 42.677 42.059 -0.255 0.000 1.120 309 L HN -0.111 nan 8.230 nan 0.000 0.474 310 P HA -0.036 nan 4.420 nan 0.000 0.224 310 P C 0.707 177.990 177.300 -0.028 0.000 1.157 310 P CA 0.512 63.596 63.100 -0.027 0.000 0.799 310 P CB 0.279 31.977 31.700 -0.004 0.000 0.809 311 G N 1.773 110.549 108.800 -0.039 0.000 2.741 311 G HA2 0.060 4.019 3.960 -0.001 0.000 0.301 311 G HA3 0.060 4.019 3.960 -0.001 0.000 0.301 311 G C 0.985 175.859 174.900 -0.044 0.000 0.834 311 G CA -0.363 44.723 45.100 -0.023 0.000 1.683 311 G HN -0.036 nan 8.290 nan 0.000 0.506 312 K N 1.459 121.837 120.400 -0.037 0.000 2.097 312 K HA -0.110 4.209 4.320 -0.001 0.000 0.206 312 K C 1.895 178.464 176.600 -0.052 0.000 1.049 312 K CA 0.975 57.232 56.287 -0.050 0.000 0.933 312 K CB -0.016 32.462 32.500 -0.037 0.000 0.717 312 K HN 0.695 nan 8.250 nan 0.000 0.442 313 E N 0.679 120.867 120.200 -0.020 0.000 2.072 313 E HA -0.116 4.233 4.350 -0.001 0.000 0.191 313 E C 1.899 178.515 176.600 0.027 0.000 0.985 313 E CA 0.950 57.351 56.400 0.002 0.000 0.801 313 E CB 0.018 29.744 29.700 0.043 0.000 0.750 313 E HN 0.235 nan 8.360 nan 0.000 0.452 314 A N 1.105 123.943 122.820 0.032 0.000 1.933 314 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 314 A C 2.129 179.666 177.584 -0.078 0.000 1.175 314 A CA 1.213 53.274 52.037 0.041 0.000 0.628 314 A CB -0.617 18.459 19.000 0.127 0.000 0.814 314 A HN 0.393 nan 8.150 nan 0.000 0.444 315 L N 0.411 121.562 121.223 -0.120 0.000 2.083 315 L HA -0.168 4.172 4.340 -0.001 0.000 0.209 315 L C 1.902 178.646 176.870 -0.211 0.000 1.083 315 L CA 2.784 57.495 54.840 -0.215 0.000 0.752 315 L CB -0.670 41.263 42.059 -0.211 0.000 0.899 315 L HN 0.485 nan 8.230 nan 0.000 0.433 316 D N -1.513 118.773 120.400 -0.191 0.000 2.104 316 D HA -0.255 4.384 4.640 -0.001 0.000 0.194 316 D C 2.076 178.170 176.300 -0.343 0.000 0.994 316 D CA 1.652 55.505 54.000 -0.245 0.000 0.830 316 D CB -0.127 40.509 40.800 -0.273 0.000 0.959 316 D HN 0.528 nan 8.370 nan 0.000 0.452 317 H N -0.678 118.152 119.070 -0.399 0.000 2.357 317 H HA -0.071 4.484 4.556 -0.001 0.000 0.301 317 H C 2.179 177.266 175.328 -0.401 0.000 1.082 317 H CA 1.157 56.852 56.048 -0.589 0.000 1.342 317 H CB -0.358 28.533 29.762 -1.450 0.000 1.389 317 H HN 0.211 nan 8.280 nan 0.000 0.511 318 L N 1.510 122.612 121.223 -0.203 0.000 1.989 318 L HA -0.174 4.165 4.340 -0.001 0.000 0.211 318 L C 2.520 179.326 176.870 -0.107 0.000 1.071 318 L CA 1.547 56.319 54.840 -0.113 0.000 0.749 318 L CB -0.425 41.513 42.059 -0.202 0.000 0.890 318 L HN -0.004 nan 8.230 nan 0.000 0.431 319 R N -0.622 119.800 120.500 -0.130 0.000 2.091 319 R HA -0.129 4.211 4.340 -0.001 0.000 0.238 319 R C 2.224 178.497 176.300 -0.045 0.000 1.136 319 R CA 1.259 57.338 56.100 -0.036 0.000 0.959 319 R CB -1.086 29.195 30.300 -0.031 0.000 0.856 319 R HN 0.609 nan 8.270 nan 0.000 0.437 320 G N 1.195 109.937 108.800 -0.096 0.000 2.440 320 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.218 320 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.218 320 G C 1.445 176.315 174.900 -0.050 0.000 1.154 320 G CA 0.589 45.637 45.100 -0.086 0.000 0.767 320 G HN 0.138 nan 8.290 nan 0.000 0.552 321 L N -0.195 121.006 121.223 -0.038 0.000 2.056 321 L HA 0.037 4.376 4.340 -0.001 0.000 0.207 321 L C 2.886 179.724 176.870 -0.053 0.000 1.078 321 L CA 0.492 55.317 54.840 -0.026 0.000 0.749 321 L CB -0.382 41.683 42.059 0.010 0.000 0.901 321 L HN 0.173 nan 8.230 nan 0.000 0.433 322 L N -0.440 120.759 121.223 -0.040 0.000 2.141 322 L HA -0.154 4.185 4.340 -0.001 0.000 0.209 322 L C 2.825 179.675 176.870 -0.033 0.000 1.094 322 L CA 0.971 55.785 54.840 -0.043 0.000 0.763 322 L CB -0.650 41.418 42.059 0.014 0.000 0.908 322 L HN 0.237 nan 8.230 nan 0.000 0.437 323 A N -0.020 122.788 122.820 -0.020 0.000 1.929 323 A HA 0.054 4.374 4.320 -0.001 0.000 0.216 323 A C 1.894 179.473 177.584 -0.009 0.000 1.176 323 A CA 1.309 53.339 52.037 -0.012 0.000 0.628 323 A CB -0.375 18.616 19.000 -0.015 0.000 0.816 323 A HN 0.327 nan 8.150 nan 0.000 0.444 324 A N -0.607 122.203 122.820 -0.018 0.000 3.012 324 A HA 0.563 4.882 4.320 -0.001 0.000 0.295 324 A C 0.300 177.873 177.584 -0.019 0.000 1.338 324 A CA -0.431 51.603 52.037 -0.005 0.000 0.981 324 A CB -0.651 18.345 19.000 -0.007 0.000 1.091 324 A HN 0.404 nan 8.150 nan 0.000 0.602 325 L N 0.000 121.199 121.223 -0.040 0.000 2.949 325 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 325 L CA 0.000 54.738 54.840 -0.170 0.000 0.813 325 L CB 0.000 41.904 42.059 -0.259 0.000 0.961 325 L HN 0.000 nan 8.230 nan 0.000 0.502