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 2x47_1_A DATA FIRST_RESID 91 DATA SEQUENCE TSTDWKEAKS FLKGLSDKQR EEHYFCKDFV RLKKIPTWKE MAKGVAXXXX DATA SEQUENCE XXRYKKDKQL NEKISLLRSD ITKLEVDAIV NAANSSLLGG GGVDGCIHRA DATA SEQUENCE AGPLLTDECR TLQSCKTGKA KITGGYRLPA KYVIHTVGPI AYGEPSASQA DATA SEQUENCE AELRSCYLSS LDLLLEHRLR SVAFPCISTG VFGYPCEAAA EIVLATLREW DATA SEQUENCE LEQHKDKVDR LIICVFLEKD EDIYRSRLPH YFPVA 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 91 T HA 0.000 nan 4.350 nan 0.000 0.228 91 T C 0.000 174.720 174.700 0.034 0.000 1.109 91 T CA 0.000 62.102 62.100 0.004 0.000 1.349 91 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 92 S N 0.018 115.745 115.700 0.046 0.000 2.465 92 S HA 0.202 -2.934 4.470 -12.677 0.000 0.241 92 S C 1.768 176.467 174.600 0.165 0.000 1.000 92 S CA 2.681 60.944 58.200 0.105 0.000 0.964 92 S CB -0.603 62.648 63.200 0.085 0.000 0.763 92 S HN 1.794 nan 8.310 nan 0.000 0.512 93 T N -3.384 111.172 114.554 0.003 0.000 3.145 93 T HA 0.253 -3.003 4.350 -12.677 0.000 0.281 93 T C 0.441 174.947 174.700 -0.324 0.000 1.003 93 T CA 0.124 62.067 62.100 -0.262 0.000 0.901 93 T CB 0.154 68.876 68.868 -0.242 0.000 1.112 93 T HN 0.097 nan 8.240 nan 0.000 0.535 94 D N 1.984 122.322 120.400 -0.103 0.000 2.221 94 D HA -0.106 -3.072 4.640 -12.677 0.000 0.204 94 D C 1.902 178.198 176.300 -0.007 0.000 0.982 94 D CA 1.232 55.197 54.000 -0.058 0.000 0.857 94 D CB -0.263 40.534 40.800 -0.004 0.000 0.934 94 D HN 0.743 nan 8.370 nan 0.000 0.475 95 W N 1.801 123.103 121.300 0.003 0.000 2.342 95 W HA -0.111 -3.061 4.660 -12.682 0.000 0.297 95 W C 1.371 178.001 176.519 0.186 0.000 1.213 95 W CA 0.438 57.822 57.345 0.066 0.000 1.251 95 W CB -0.863 28.580 29.460 -0.029 0.000 1.136 95 W HN -0.043 nan 8.180 nan 0.000 0.526 96 K N 1.021 121.097 120.400 -0.540 0.000 2.147 96 K HA -0.153 -3.438 4.320 -12.677 0.000 0.205 96 K C 1.889 178.421 176.600 -0.114 0.000 1.049 96 K CA 2.034 58.044 56.287 -0.461 0.000 0.936 96 K CB -0.187 31.875 32.500 -0.730 0.000 0.722 96 K HN 0.329 nan 8.250 nan 0.000 0.446 97 E N 0.504 120.660 120.200 -0.074 0.000 2.158 97 E HA -0.081 -3.337 4.350 -12.677 0.000 0.191 97 E C 2.024 178.681 176.600 0.095 0.000 0.982 97 E CA 0.721 57.118 56.400 -0.005 0.000 0.823 97 E CB -0.019 29.660 29.700 -0.035 0.000 0.766 97 E HN 0.265 nan 8.360 nan 0.000 0.468 98 A N 2.146 125.065 122.820 0.165 0.000 1.898 98 A HA -0.173 -3.459 4.320 -12.677 0.000 0.216 98 A C 1.986 179.701 177.584 0.218 0.000 1.181 98 A CA 1.057 53.246 52.037 0.254 0.000 0.620 98 A CB -0.185 19.039 19.000 0.373 0.000 0.819 98 A HN -0.021 nan 8.150 nan 0.000 0.442 99 K N 0.435 120.943 120.400 0.180 0.000 2.020 99 K HA -0.147 -3.433 4.320 -12.677 0.000 0.212 99 K C 2.255 178.874 176.600 0.032 0.000 1.050 99 K CA 1.867 58.178 56.287 0.040 0.000 0.929 99 K CB -0.568 32.006 32.500 0.122 0.000 0.714 99 K HN 0.531 nan 8.250 nan 0.000 0.443 100 S N 1.034 116.776 115.700 0.069 0.000 2.402 100 S HA -0.116 -3.252 4.470 -12.677 0.000 0.229 100 S C 1.703 176.345 174.600 0.070 0.000 1.021 100 S CA 0.871 59.103 58.200 0.055 0.000 0.974 100 S CB -0.409 62.820 63.200 0.048 0.000 0.800 100 S HN 0.315 nan 8.310 nan 0.000 0.484 101 F N 2.728 122.661 119.950 -0.028 0.000 2.102 101 F HA -0.013 -3.092 4.527 -12.677 0.000 0.298 101 F C 1.716 177.490 175.800 -0.043 0.000 1.105 101 F CA 1.194 59.171 58.000 -0.039 0.000 1.239 101 F CB -0.454 38.512 39.000 -0.056 0.000 0.991 101 F HN 0.074 nan 8.300 nan 0.000 0.474 102 L N 0.109 121.211 121.223 -0.201 0.000 2.156 102 L HA -0.124 -3.390 4.340 -12.677 0.000 0.208 102 L C 2.412 179.155 176.870 -0.211 0.000 1.095 102 L CA 1.239 55.907 54.840 -0.287 0.000 0.770 102 L CB -0.748 41.222 42.059 -0.148 0.000 0.914 102 L HN 0.088 nan 8.230 nan 0.000 0.439 103 K N 1.296 121.615 120.400 -0.135 0.000 2.097 103 K HA -0.115 -3.401 4.320 -12.677 0.000 0.206 103 K C 1.828 178.375 176.600 -0.089 0.000 1.049 103 K CA 1.705 57.941 56.287 -0.085 0.000 0.933 103 K CB -0.832 31.652 32.500 -0.027 0.000 0.717 103 K HN 0.176 nan 8.250 nan 0.000 0.442 104 G N 0.272 109.003 108.800 -0.114 0.000 2.679 104 G HA2 0.043 -3.603 3.960 -12.677 0.000 0.212 104 G HA3 0.043 -3.603 3.960 -12.677 0.000 0.212 104 G C 0.259 175.074 174.900 -0.143 0.000 1.137 104 G CA 0.074 45.111 45.100 -0.104 0.000 0.787 104 G HN 0.222 nan 8.290 nan 0.000 0.534 105 L N 1.805 122.904 121.223 -0.206 0.000 2.350 105 L HA 0.314 -2.951 4.340 -12.677 0.000 0.275 105 L C 0.909 177.705 176.870 -0.124 0.000 1.099 105 L CA -0.739 53.982 54.840 -0.199 0.000 0.808 105 L CB 1.532 43.421 42.059 -0.283 0.000 1.149 105 L HN 0.142 nan 8.230 nan 0.000 0.442 106 S N 0.050 115.690 115.700 -0.099 0.000 2.579 106 S HA 0.097 -3.039 4.470 -12.677 0.000 0.275 106 S C 1.077 175.629 174.600 -0.080 0.000 1.345 106 S CA -0.019 58.138 58.200 -0.071 0.000 1.031 106 S CB 1.029 64.195 63.200 -0.057 0.000 0.892 106 S HN 0.758 nan 8.310 nan 0.000 0.529 107 D N 2.237 122.604 120.400 -0.055 0.000 2.170 107 D HA -0.178 -3.144 4.640 -12.677 0.000 0.193 107 D C 2.184 178.434 176.300 -0.084 0.000 1.004 107 D CA 2.935 56.906 54.000 -0.048 0.000 0.860 107 D CB -1.482 39.309 40.800 -0.015 0.000 0.931 107 D HN 0.929 nan 8.370 nan 0.000 0.448 108 K N -0.143 120.211 120.400 -0.076 0.000 2.026 108 K HA -0.159 -3.445 4.320 -12.677 0.000 0.208 108 K C 2.366 178.870 176.600 -0.159 0.000 1.048 108 K CA 1.755 57.986 56.287 -0.094 0.000 0.929 108 K CB -1.005 31.461 32.500 -0.056 0.000 0.713 108 K HN 0.682 nan 8.250 nan 0.000 0.439 109 Q N -0.191 119.523 119.800 -0.142 0.000 2.135 109 Q HA -0.150 -3.415 4.340 -12.677 0.000 0.204 109 Q C 2.573 178.430 176.000 -0.238 0.000 0.981 109 Q CA 1.725 57.430 55.803 -0.163 0.000 0.856 109 Q CB -0.071 28.593 28.738 -0.122 0.000 0.902 109 Q HN 0.484 nan 8.270 nan 0.000 0.425 110 R N 0.717 121.070 120.500 -0.246 0.000 2.127 110 R HA -0.154 -3.420 4.340 -12.677 0.000 0.238 110 R C 1.911 177.773 176.300 -0.730 0.000 1.134 110 R CA 1.474 57.405 56.100 -0.283 0.000 0.975 110 R CB -0.818 29.392 30.300 -0.150 0.000 0.865 110 R HN 0.573 nan 8.270 nan 0.000 0.447 111 E N 0.086 119.732 120.200 -0.923 0.000 2.160 111 E HA -0.226 -3.482 4.350 -12.677 0.000 0.195 111 E C 2.648 178.758 176.600 -0.817 0.000 0.991 111 E CA 1.471 57.075 56.400 -1.328 0.000 0.810 111 E CB -0.209 29.097 29.700 -0.656 0.000 0.742 111 E HN 0.796 nan 8.360 nan 0.000 0.466 112 E N 1.224 121.084 120.200 -0.568 0.000 2.153 112 E HA -0.194 -3.450 4.350 -12.677 0.000 0.194 112 E C 1.529 177.876 176.600 -0.422 0.000 0.988 112 E CA 1.412 57.528 56.400 -0.472 0.000 0.811 112 E CB -0.725 28.634 29.700 -0.569 0.000 0.746 112 E HN 0.397 nan 8.360 nan 0.000 0.466 113 H N -1.809 117.185 119.070 -0.127 0.000 2.551 113 H HA 0.172 -2.881 4.556 -12.682 0.000 0.271 113 H C -0.213 175.204 175.328 0.148 0.000 0.984 113 H CA -0.431 55.642 56.048 0.042 0.000 1.164 113 H CB -0.064 29.767 29.762 0.114 0.000 1.437 113 H HN 0.358 nan 8.280 nan 0.000 0.550 114 Y N 1.415 121.740 120.300 0.041 0.000 2.578 114 Y HA -0.109 3.872 4.550 -0.947 0.000 0.339 114 Y C 1.693 177.626 175.900 0.055 0.000 1.231 114 Y CA -0.726 57.383 58.100 0.014 0.000 1.461 114 Y CB -0.087 38.278 38.460 -0.158 0.000 1.323 114 Y HN 0.075 nan 8.280 nan 0.000 0.590 115 F N 0.148 120.218 119.950 0.199 0.000 2.451 115 F HA 0.120 -2.938 4.527 -12.642 0.000 0.299 115 F C 0.617 176.492 175.800 0.124 0.000 1.101 115 F CA -0.994 57.083 58.000 0.128 0.000 1.436 115 F CB -0.642 38.405 39.000 0.078 0.000 1.074 115 F HN 0.254 nan 8.300 nan 0.000 0.553 116 C N 0.074 118.948 119.300 -0.711 0.000 2.634 116 C HA 0.512 -2.634 4.460 -12.677 0.000 0.313 116 C C 1.013 175.951 174.990 -0.086 0.000 1.198 116 C CA -1.191 57.510 59.018 -0.529 0.000 1.605 116 C CB 2.023 29.202 27.740 -0.934 0.000 2.196 116 C HN 0.381 nan 8.230 nan 0.000 0.486 117 K N 0.456 120.842 120.400 -0.023 0.000 2.305 117 K HA -0.015 -3.301 4.320 -12.677 0.000 0.199 117 K C 0.470 177.080 176.600 0.017 0.000 1.047 117 K CA 1.049 57.377 56.287 0.069 0.000 0.976 117 K CB 0.038 32.545 32.500 0.012 0.000 0.765 117 K HN 0.911 nan 8.250 nan 0.000 0.474 118 D N 1.099 121.465 120.400 -0.057 0.000 3.168 118 D HA -0.010 -2.976 4.640 -12.677 0.000 0.255 118 D C 0.085 176.320 176.300 -0.109 0.000 1.314 118 D CA -0.614 53.305 54.000 -0.136 0.000 0.900 118 D CB -1.154 39.588 40.800 -0.097 0.000 1.072 118 D HN 0.004 nan 8.370 nan 0.000 0.487 119 F N -0.906 118.999 119.950 -0.075 0.000 2.450 119 F HA 0.440 -2.105 4.527 -11.786 0.000 0.339 119 F C -0.119 175.658 175.800 -0.038 0.000 1.146 119 F CA -1.350 56.604 58.000 -0.077 0.000 1.267 119 F CB 0.566 39.539 39.000 -0.045 0.000 1.178 119 F HN -0.207 nan 8.300 nan 0.000 0.585 120 V N 3.906 123.889 119.914 0.115 0.000 2.328 120 V HA 0.357 -3.129 4.120 -12.677 0.000 0.278 120 V C 0.182 176.350 176.094 0.123 0.000 1.021 120 V CA -0.874 61.447 62.300 0.036 0.000 0.838 120 V CB 0.726 32.560 31.823 0.018 0.000 0.999 120 V HN 0.740 nan 8.190 nan 0.000 0.447 121 R N 2.699 123.263 120.500 0.106 0.000 2.543 121 R HA 0.182 -3.084 4.340 -12.677 0.000 0.277 121 R C 1.141 177.485 176.300 0.073 0.000 1.074 121 R CA -0.586 55.601 56.100 0.146 0.000 1.076 121 R CB 0.733 31.109 30.300 0.126 0.000 0.993 121 R HN 0.615 nan 8.270 nan 0.000 0.459 122 L N 4.719 125.982 121.223 0.068 0.000 2.079 122 L HA -0.221 -3.487 4.340 -12.677 0.000 0.210 122 L C 2.028 178.919 176.870 0.035 0.000 1.081 122 L CA 1.905 56.770 54.840 0.041 0.000 0.752 122 L CB -0.395 41.685 42.059 0.035 0.000 0.896 122 L HN 0.640 nan 8.230 nan 0.000 0.433 123 K N -1.556 118.868 120.400 0.039 0.000 2.362 123 K HA -0.122 -3.408 4.320 -12.677 0.000 0.200 123 K C 1.275 177.888 176.600 0.020 0.000 1.046 123 K CA 0.961 57.266 56.287 0.030 0.000 0.952 123 K CB -0.199 32.320 32.500 0.031 0.000 0.753 123 K HN 0.189 nan 8.250 nan 0.000 0.466 124 K N 0.956 121.367 120.400 0.017 0.000 2.404 124 K HA 0.218 -3.068 4.320 -12.677 0.000 0.194 124 K C 0.284 176.888 176.600 0.006 0.000 1.023 124 K CA 0.099 56.389 56.287 0.004 0.000 1.094 124 K CB 0.305 32.798 32.500 -0.012 0.000 0.841 124 K HN 0.260 nan 8.250 nan 0.000 0.523 125 I N 3.598 124.176 120.570 0.014 0.000 2.301 125 I HA 0.126 -3.310 4.170 -12.677 0.000 0.292 125 I C -2.253 173.876 176.117 0.021 0.000 1.046 125 I CA -2.235 59.075 61.300 0.016 0.000 1.282 125 I CB 0.879 38.888 38.000 0.015 0.000 1.409 125 I HN -0.269 nan 8.210 nan 0.000 0.484 126 P HA -0.002 nan 4.420 nan 0.000 0.264 126 P C 0.060 177.388 177.300 0.047 0.000 1.183 126 P CA -0.057 63.060 63.100 0.029 0.000 0.763 126 P CB 0.291 32.010 31.700 0.031 0.000 0.807 127 T N -0.142 114.439 114.554 0.044 0.000 2.802 127 T HA -0.044 -3.299 4.350 -12.677 0.000 0.305 127 T C 1.093 175.866 174.700 0.122 0.000 1.053 127 T CA -0.599 61.544 62.100 0.072 0.000 1.058 127 T CB 0.386 69.285 68.868 0.052 0.000 0.988 127 T HN 0.534 nan 8.240 nan 0.000 0.539 128 W N 1.888 123.153 121.300 -0.058 0.000 2.338 128 W HA -0.203 -3.151 4.660 -12.679 0.000 0.304 128 W C 2.128 178.640 176.519 -0.013 0.000 1.212 128 W CA 1.414 58.725 57.345 -0.057 0.000 1.264 128 W CB -0.158 29.227 29.460 -0.126 0.000 1.142 128 W HN 0.886 nan 8.180 nan 0.000 0.512 129 K N 0.743 121.017 120.400 -0.210 0.000 2.034 129 K HA -0.292 -3.577 4.320 -12.677 0.000 0.214 129 K C 1.829 178.268 176.600 -0.269 0.000 1.051 129 K CA 2.531 58.641 56.287 -0.295 0.000 0.931 129 K CB -0.530 31.903 32.500 -0.112 0.000 0.715 129 K HN 0.242 nan 8.250 nan 0.000 0.446 130 E N 0.281 120.399 120.200 -0.137 0.000 2.072 130 E HA -0.206 -3.462 4.350 -12.677 0.000 0.191 130 E C 2.070 178.605 176.600 -0.108 0.000 0.985 130 E CA 1.515 57.857 56.400 -0.096 0.000 0.801 130 E CB -0.141 29.538 29.700 -0.036 0.000 0.750 130 E HN 0.412 nan 8.360 nan 0.000 0.452 131 M N 0.732 120.285 119.600 -0.079 0.000 2.117 131 M HA -0.131 -3.257 4.480 -12.677 0.000 0.262 131 M C 2.227 178.443 176.300 -0.140 0.000 1.065 131 M CA 1.725 57.015 55.300 -0.017 0.000 1.114 131 M CB -0.047 32.663 32.600 0.183 0.000 1.361 131 M HN 0.115 nan 8.290 nan 0.000 0.408 132 A N 0.333 122.855 122.820 -0.496 0.000 2.070 132 A HA -0.160 -3.446 4.320 -12.677 0.000 0.220 132 A C 1.865 179.285 177.584 -0.273 0.000 1.159 132 A CA 1.625 53.307 52.037 -0.592 0.000 0.656 132 A CB -0.517 17.804 19.000 -1.132 0.000 0.800 132 A HN 0.629 nan 8.150 nan 0.000 0.453 133 K N -1.572 118.703 120.400 -0.208 0.000 2.404 133 K HA 0.279 -3.007 4.320 -12.677 0.000 0.194 133 K C 0.961 177.519 176.600 -0.069 0.000 1.023 133 K CA 0.466 56.681 56.287 -0.119 0.000 1.094 133 K CB 0.133 32.569 32.500 -0.107 0.000 0.841 133 K HN 0.594 nan 8.250 nan 0.000 0.523 134 G N 0.924 109.689 108.800 -0.057 0.000 2.141 134 G HA2 -0.219 -3.865 3.960 -12.677 0.000 0.231 134 G HA3 -0.219 -3.865 3.960 -12.677 0.000 0.231 134 G C 0.032 174.924 174.900 -0.013 0.000 0.984 134 G CA -0.209 44.878 45.100 -0.021 0.000 0.660 134 G HN 0.105 nan 8.290 nan 0.000 0.525 135 V N 1.184 121.085 119.914 -0.021 0.000 2.470 135 V HA 0.606 -2.880 4.120 -12.677 0.000 0.276 135 V C 0.937 177.034 176.094 0.005 0.000 1.040 135 V CA 0.529 62.822 62.300 -0.011 0.000 1.008 135 V CB 0.769 32.582 31.823 -0.018 0.000 0.990 135 V HN 1.018 nan 8.190 nan 0.000 0.477 144 Y N 0.995 121.130 120.300 -0.274 0.000 2.409 144 Y HA 0.627 -2.429 4.550 -12.676 0.000 0.339 144 Y C 0.592 176.401 175.900 -0.153 0.000 1.033 144 Y CA -0.809 57.156 58.100 -0.226 0.000 1.094 144 Y CB 2.584 40.852 38.460 -0.320 0.000 1.210 144 Y HN 0.560 nan 8.280 nan 0.000 0.456 145 K N 1.586 122.006 120.400 0.033 0.000 2.110 145 K HA 0.272 -3.014 4.320 -12.677 0.000 0.263 145 K C -0.442 176.192 176.600 0.057 0.000 0.975 145 K CA -1.286 55.014 56.287 0.023 0.000 0.895 145 K CB 1.527 34.028 32.500 0.002 0.000 1.060 145 K HN 0.645 nan 8.250 nan 0.000 0.448 146 K N 1.900 122.337 120.400 0.062 0.000 2.484 146 K HA -0.087 -3.373 4.320 -12.677 0.000 0.280 146 K C -0.608 176.045 176.600 0.089 0.000 1.013 146 K CA 0.546 56.888 56.287 0.091 0.000 1.029 146 K CB 0.284 32.829 32.500 0.075 0.000 0.902 146 K HN 0.627 nan 8.250 nan 0.000 0.481 147 D N 3.877 124.354 120.400 0.128 0.000 2.473 147 D HA 0.025 -2.941 4.640 -12.677 0.000 0.253 147 D C 0.626 177.013 176.300 0.145 0.000 1.233 147 D CA -0.236 53.837 54.000 0.121 0.000 0.908 147 D CB 1.727 42.602 40.800 0.125 0.000 1.170 147 D HN 0.487 nan 8.370 nan 0.000 0.558 148 K N 3.214 123.675 120.400 0.100 0.000 2.034 148 K HA -0.244 -3.530 4.320 -12.677 0.000 0.214 148 K C 1.740 178.401 176.600 0.101 0.000 1.051 148 K CA 2.442 58.780 56.287 0.085 0.000 0.931 148 K CB -0.458 32.074 32.500 0.054 0.000 0.715 148 K HN 0.682 nan 8.250 nan 0.000 0.446 149 Q N -0.446 119.414 119.800 0.100 0.000 2.079 149 Q HA -0.025 -3.291 4.340 -12.677 0.000 0.200 149 Q C 2.403 178.492 176.000 0.149 0.000 0.974 149 Q CA 1.844 57.709 55.803 0.104 0.000 0.840 149 Q CB -0.188 28.602 28.738 0.086 0.000 0.898 149 Q HN 0.566 nan 8.270 nan 0.000 0.430 150 L N 0.942 122.283 121.223 0.197 0.000 2.079 150 L HA -0.220 -3.486 4.340 -12.677 0.000 0.210 150 L C 1.897 178.960 176.870 0.322 0.000 1.081 150 L CA 0.983 56.002 54.840 0.299 0.000 0.752 150 L CB -0.672 41.623 42.059 0.393 0.000 0.896 150 L HN 0.311 nan 8.230 nan 0.000 0.433 151 N N 0.274 119.161 118.700 0.312 0.000 2.443 151 N HA -0.160 -3.026 4.740 -12.677 0.000 0.184 151 N C 1.436 177.047 175.510 0.168 0.000 1.037 151 N CA 0.977 54.204 53.050 0.295 0.000 0.896 151 N CB -0.088 38.525 38.487 0.210 0.000 0.959 151 N HN 0.497 nan 8.380 nan 0.000 0.442 152 E N -0.097 120.180 120.200 0.128 0.000 2.474 152 E HA 0.094 -3.162 4.350 -12.677 0.000 0.194 152 E C 1.003 177.658 176.600 0.092 0.000 1.041 152 E CA 0.301 56.755 56.400 0.090 0.000 0.874 152 E CB 0.312 30.055 29.700 0.072 0.000 0.914 152 E HN 0.281 nan 8.360 nan 0.000 0.498 153 K N 0.145 120.612 120.400 0.113 0.000 2.355 153 K HA 0.236 -3.049 4.320 -12.677 0.000 0.198 153 K C 0.325 176.968 176.600 0.072 0.000 1.039 153 K CA -0.005 56.348 56.287 0.111 0.000 1.075 153 K CB 1.112 33.709 32.500 0.162 0.000 0.870 153 K HN 0.045 nan 8.250 nan 0.000 0.540 154 I N 0.531 121.102 120.570 0.002 0.000 2.530 154 I HA 0.188 -3.247 4.170 -12.677 0.000 0.297 154 I C -1.151 174.931 176.117 -0.059 0.000 1.011 154 I CA -0.379 60.846 61.300 -0.124 0.000 1.107 154 I CB 2.014 39.714 38.000 -0.500 0.000 1.285 154 I HN -0.171 nan 8.210 nan 0.000 0.436 155 S N 6.494 122.154 115.700 -0.068 0.000 2.549 155 S HA 0.618 -2.518 4.470 -12.677 0.000 0.280 155 S C -1.368 173.182 174.600 -0.083 0.000 1.109 155 S CA -0.492 57.697 58.200 -0.019 0.000 0.905 155 S CB 1.992 65.197 63.200 0.008 0.000 1.081 155 S HN 0.533 nan 8.310 nan 0.000 0.477 156 L N 3.215 124.407 121.223 -0.051 0.000 2.322 156 L HA 0.873 -2.393 4.340 -12.677 0.000 0.281 156 L C -1.590 175.263 176.870 -0.027 0.000 1.014 156 L CA -0.520 54.263 54.840 -0.095 0.000 0.815 156 L CB 1.334 43.332 42.059 -0.102 0.000 1.247 156 L HN 0.613 nan 8.230 nan 0.000 0.421 157 L N 4.609 125.804 121.223 -0.045 0.000 2.455 157 L HA 0.566 -2.700 4.340 -12.677 0.000 0.264 157 L C -1.007 175.859 176.870 -0.006 0.000 0.968 157 L CA -0.438 54.397 54.840 -0.008 0.000 0.827 157 L CB 1.804 43.861 42.059 -0.004 0.000 1.317 157 L HN 0.731 nan 8.230 nan 0.000 0.407 158 R N 3.349 123.860 120.500 0.019 0.000 2.204 158 R HA 0.721 -2.545 4.340 -12.677 0.000 0.341 158 R C -0.967 175.364 176.300 0.051 0.000 1.035 158 R CA 0.172 56.296 56.100 0.039 0.000 0.887 158 R CB 0.817 31.143 30.300 0.044 0.000 1.114 158 R HN 0.812 nan 8.270 nan 0.000 0.473 159 S N 1.792 117.532 115.700 0.067 0.000 2.703 159 S HA 0.103 -3.033 4.470 -12.677 0.000 0.273 159 S C -2.003 172.644 174.600 0.078 0.000 1.178 159 S CA -0.783 57.453 58.200 0.059 0.000 0.838 159 S CB 1.401 64.622 63.200 0.035 0.000 1.178 159 S HN 0.656 nan 8.310 nan 0.000 0.494 160 D N 1.926 122.360 120.400 0.057 0.000 2.339 160 D HA 0.226 -2.740 4.640 -12.677 0.000 0.241 160 D C 1.232 177.562 176.300 0.050 0.000 1.183 160 D CA -0.182 53.849 54.000 0.050 0.000 0.859 160 D CB 0.487 41.319 40.800 0.053 0.000 1.067 160 D HN 0.554 nan 8.370 nan 0.000 0.484 161 I N 3.195 123.790 120.570 0.042 0.000 2.335 161 I HA -0.292 -3.728 4.170 -12.677 0.000 0.251 161 I C 1.981 178.105 176.117 0.011 0.000 1.129 161 I CA 1.511 62.821 61.300 0.018 0.000 1.402 161 I CB 0.140 38.146 38.000 0.011 0.000 1.069 161 I HN 0.505 nan 8.210 nan 0.000 0.424 162 T N -2.206 112.368 114.554 0.035 0.000 2.929 162 T HA -0.175 -3.431 4.350 -12.677 0.000 0.271 162 T C 1.616 176.442 174.700 0.209 0.000 1.085 162 T CA 0.992 63.139 62.100 0.079 0.000 1.125 162 T CB -0.343 68.550 68.868 0.041 0.000 0.874 162 T HN 0.397 nan 8.240 nan 0.000 0.494 163 K N 0.549 121.039 120.400 0.151 0.000 2.404 163 K HA 0.307 -2.979 4.320 -12.677 0.000 0.194 163 K C 0.127 176.746 176.600 0.032 0.000 1.023 163 K CA -0.104 56.237 56.287 0.090 0.000 1.094 163 K CB 0.089 32.624 32.500 0.058 0.000 0.841 163 K HN 0.419 nan 8.250 nan 0.000 0.523 164 L N 2.028 123.256 121.223 0.008 0.000 2.319 164 L HA 0.146 -3.120 4.340 -12.677 0.000 0.280 164 L C 0.446 177.286 176.870 -0.051 0.000 1.099 164 L CA -0.169 54.666 54.840 -0.008 0.000 0.828 164 L CB 0.598 42.643 42.059 -0.024 0.000 1.150 164 L HN 0.117 nan 8.230 nan 0.000 0.442 165 E N 4.544 124.736 120.200 -0.013 0.000 1.856 165 E HA 0.317 -2.939 4.350 -12.677 0.000 0.263 165 E C -0.880 175.700 176.600 -0.034 0.000 1.137 165 E CA -0.384 55.978 56.400 -0.062 0.000 1.007 165 E CB 0.416 30.138 29.700 0.038 0.000 1.117 165 E HN 0.477 nan 8.360 nan 0.000 0.438 166 V N 0.194 120.070 119.914 -0.064 0.000 3.158 166 V HA 0.353 -3.133 4.120 -12.677 0.000 0.311 166 V C 0.636 176.703 176.094 -0.046 0.000 1.181 166 V CA -0.847 61.425 62.300 -0.046 0.000 1.054 166 V CB 1.799 33.585 31.823 -0.061 0.000 1.085 166 V HN 0.213 nan 8.190 nan 0.000 0.446 167 D N 1.050 121.439 120.400 -0.017 0.000 2.178 167 D HA 0.290 -2.676 4.640 -12.677 0.000 0.202 167 D C 0.677 177.004 176.300 0.045 0.000 0.974 167 D CA 2.158 56.179 54.000 0.035 0.000 0.841 167 D CB 0.320 41.155 40.800 0.059 0.000 0.953 167 D HN 1.038 nan 8.370 nan 0.000 0.478 168 A N 0.145 122.937 122.820 -0.047 0.000 2.547 168 A HA 0.593 -2.693 4.320 -12.677 0.000 0.297 168 A C -0.781 176.692 177.584 -0.185 0.000 1.056 168 A CA -0.836 51.148 52.037 -0.089 0.000 0.688 168 A CB 1.097 20.034 19.000 -0.105 0.000 1.282 168 A HN 0.117 nan 8.150 nan 0.000 0.400 169 I N -0.275 120.176 120.570 -0.198 0.000 2.562 169 I HA 0.830 -2.606 4.170 -12.677 0.000 0.301 169 I C -0.812 175.128 176.117 -0.295 0.000 1.003 169 I CA -1.085 60.069 61.300 -0.243 0.000 1.127 169 I CB 1.887 39.779 38.000 -0.179 0.000 1.304 169 I HN 0.237 nan 8.210 nan 0.000 0.446 170 V N 4.210 123.923 119.914 -0.335 0.000 2.465 170 V HA 0.256 -3.230 4.120 -12.677 0.000 0.279 170 V C -0.001 175.966 176.094 -0.212 0.000 1.045 170 V CA -0.322 61.796 62.300 -0.303 0.000 0.938 170 V CB 1.087 32.709 31.823 -0.336 0.000 0.986 170 V HN 0.800 nan 8.190 nan 0.000 0.467 171 N N 3.783 122.342 118.700 -0.235 0.000 2.425 171 N HA 0.444 -2.422 4.740 -12.677 0.000 0.268 171 N C -0.129 175.348 175.510 -0.055 0.000 0.991 171 N CA -0.406 52.557 53.050 -0.145 0.000 0.931 171 N CB 1.668 40.029 38.487 -0.209 0.000 1.130 171 N HN 0.793 nan 8.380 nan 0.000 0.493 172 A N 2.991 125.802 122.820 -0.014 0.000 2.805 172 A HA 0.594 -2.692 4.320 -12.677 0.000 0.301 172 A C 0.479 178.087 177.584 0.041 0.000 1.557 172 A CA -0.411 51.631 52.037 0.008 0.000 1.254 172 A CB -0.975 18.039 19.000 0.025 0.000 1.114 172 A HN 0.781 nan 8.150 nan 0.000 0.553 173 A N 2.925 125.779 122.820 0.057 0.000 2.239 173 A HA 0.651 -2.635 4.320 -12.677 0.000 0.303 173 A C 0.412 178.025 177.584 0.047 0.000 1.114 173 A CA -0.312 51.776 52.037 0.085 0.000 0.871 173 A CB 0.251 19.342 19.000 0.151 0.000 1.201 173 A HN 0.968 nan 8.150 nan 0.000 0.506 174 N N -1.809 116.911 118.700 0.033 0.000 2.485 174 N HA 0.320 -2.546 4.740 -12.677 0.000 0.280 174 N C 0.730 176.242 175.510 0.003 0.000 1.205 174 N CA 0.032 53.089 53.050 0.012 0.000 0.959 174 N CB 1.003 39.489 38.487 -0.003 0.000 1.206 174 N HN 0.533 nan 8.380 nan 0.000 0.545 175 S N -0.501 115.198 115.700 -0.002 0.000 2.402 175 S HA -0.286 -3.422 4.470 -12.677 0.000 0.233 175 S C 1.687 176.273 174.600 -0.022 0.000 1.030 175 S CA 1.482 59.678 58.200 -0.007 0.000 1.003 175 S CB -1.266 61.932 63.200 -0.004 0.000 0.813 175 S HN 0.751 nan 8.310 nan 0.000 0.477 176 S N 2.030 117.710 115.700 -0.032 0.000 2.428 176 S HA 0.118 -3.018 4.470 -12.677 0.000 0.230 176 S C 1.260 175.819 174.600 -0.069 0.000 1.014 176 S CA 0.759 58.929 58.200 -0.050 0.000 0.957 176 S CB -1.014 62.150 63.200 -0.060 0.000 0.784 176 S HN 0.766 nan 8.310 nan 0.000 0.499 177 L N -0.851 120.335 121.223 -0.062 0.000 4.367 177 L HA -0.178 -3.444 4.340 -12.677 0.000 0.424 177 L C 0.575 177.401 176.870 -0.072 0.000 1.152 177 L CA 0.478 55.272 54.840 -0.077 0.000 0.974 177 L CB -1.893 40.054 42.059 -0.186 0.000 2.012 177 L HN 0.432 nan 8.230 nan 0.000 0.922 178 L N -0.552 120.587 121.223 -0.141 0.000 2.700 178 L HA 0.435 -2.831 4.340 -12.677 0.000 0.234 178 L C 1.409 177.935 176.870 -0.573 0.000 1.156 178 L CA 0.539 55.231 54.840 -0.246 0.000 0.946 178 L CB 0.376 42.338 42.059 -0.162 0.000 1.216 178 L HN 0.556 nan 8.230 nan 0.000 0.493 179 G N -0.045 108.417 108.800 -0.562 0.000 2.482 179 G HA2 0.182 -3.464 3.960 -12.677 0.000 0.214 179 G HA3 0.182 -3.464 3.960 -12.677 0.000 0.214 179 G C -0.005 174.743 174.900 -0.253 0.000 1.271 179 G CA -0.334 44.399 45.100 -0.611 0.000 0.944 179 G HN 0.682 nan 8.290 nan 0.000 0.568 180 G N -2.092 106.596 108.800 -0.187 0.000 2.225 180 G HA2 0.615 -3.031 3.960 -12.677 0.000 0.203 180 G HA3 0.615 -3.031 3.960 -12.677 0.000 0.203 180 G C 0.778 175.642 174.900 -0.059 0.000 1.335 180 G CA 0.963 46.005 45.100 -0.097 0.000 1.183 180 G HN 2.440 nan 8.290 nan 0.000 0.488 181 G N -0.906 107.877 108.800 -0.029 0.000 2.543 181 G HA2 0.771 -2.875 3.960 -12.677 0.000 0.290 181 G HA3 0.771 -2.875 3.960 -12.677 0.000 0.290 181 G C 1.162 176.060 174.900 -0.003 0.000 1.310 181 G CA 1.354 46.446 45.100 -0.014 0.000 1.025 181 G HN 2.505 nan 8.290 nan 0.000 0.502 182 G N -2.008 106.790 108.800 -0.003 0.000 2.601 182 G HA2 -0.148 -3.794 3.960 -12.677 0.000 0.252 182 G HA3 -0.148 -3.794 3.960 -12.677 0.000 0.252 182 G C 1.059 175.938 174.900 -0.036 0.000 1.294 182 G CA 0.359 45.460 45.100 0.002 0.000 0.912 182 G HN 1.350 nan 8.290 nan 0.000 0.574 183 V N 0.779 120.678 119.914 -0.025 0.000 2.490 183 V HA -0.126 -3.612 4.120 -12.677 0.000 0.250 183 V C 2.598 178.685 176.094 -0.011 0.000 1.061 183 V CA 2.853 65.120 62.300 -0.055 0.000 1.064 183 V CB -0.731 31.091 31.823 -0.002 0.000 0.670 183 V HN 0.866 nan 8.190 nan 0.000 0.461 184 D N 1.125 121.544 120.400 0.032 0.000 2.127 184 D HA -0.182 -3.148 4.640 -12.677 0.000 0.190 184 D C 2.205 178.581 176.300 0.127 0.000 1.000 184 D CA 2.038 56.092 54.000 0.091 0.000 0.839 184 D CB -0.621 40.227 40.800 0.081 0.000 0.955 184 D HN 0.359 nan 8.370 nan 0.000 0.446 185 G N -0.549 108.274 108.800 0.037 0.000 2.422 185 G HA2 -0.252 -3.898 3.960 -12.677 0.000 0.218 185 G HA3 -0.252 -3.898 3.960 -12.677 0.000 0.218 185 G C 2.085 176.988 174.900 0.005 0.000 1.146 185 G CA 1.083 46.189 45.100 0.010 0.000 0.769 185 G HN 0.447 nan 8.290 nan 0.000 0.547 186 C N 0.222 119.499 119.300 -0.038 0.000 2.440 186 C HA 0.103 -3.043 4.460 -12.677 0.000 0.278 186 C C 2.790 177.703 174.990 -0.127 0.000 1.295 186 C CA 0.229 59.192 59.018 -0.091 0.000 1.738 186 C CB -0.916 26.755 27.740 -0.115 0.000 1.987 186 C HN 0.471 nan 8.230 nan 0.000 0.492 187 I N -0.135 120.387 120.570 -0.079 0.000 2.202 187 I HA -0.226 -3.662 4.170 -12.677 0.000 0.242 187 I C 2.676 178.705 176.117 -0.148 0.000 1.091 187 I CA 1.471 62.692 61.300 -0.132 0.000 1.368 187 I CB -0.704 37.231 38.000 -0.109 0.000 1.058 187 I HN 0.500 nan 8.210 nan 0.000 0.410 188 H N 0.321 119.337 119.070 -0.091 0.000 2.319 188 H HA -0.221 -3.269 4.556 -12.672 0.000 0.297 188 H C 2.412 177.669 175.328 -0.118 0.000 1.097 188 H CA 1.877 57.875 56.048 -0.082 0.000 1.285 188 H CB -0.173 29.551 29.762 -0.063 0.000 1.368 188 H HN 0.294 nan 8.280 nan 0.000 0.495 189 R N 0.799 121.282 120.500 -0.028 0.000 2.075 189 R HA -0.069 -3.335 4.340 -12.677 0.000 0.232 189 R C 2.503 178.683 176.300 -0.200 0.000 1.126 189 R CA 1.167 57.214 56.100 -0.088 0.000 0.963 189 R CB -0.123 30.126 30.300 -0.086 0.000 0.858 189 R HN 0.230 nan 8.270 nan 0.000 0.435 190 A N 0.719 123.306 122.820 -0.389 0.000 1.898 190 A HA -0.048 -3.334 4.320 -12.677 0.000 0.216 190 A C 2.342 179.631 177.584 -0.491 0.000 1.181 190 A CA 1.553 53.076 52.037 -0.857 0.000 0.620 190 A CB -0.753 17.371 19.000 -1.461 0.000 0.819 190 A HN 0.530 nan 8.150 nan 0.000 0.442 191 A N -1.381 121.279 122.820 -0.267 0.000 1.969 191 A HA 0.402 -2.884 4.320 -12.677 0.000 0.218 191 A C 1.688 179.270 177.584 -0.004 0.000 1.169 191 A CA 1.734 53.730 52.037 -0.069 0.000 0.635 191 A CB -1.127 17.839 19.000 -0.057 0.000 0.810 191 A HN 2.218 nan 8.150 nan 0.000 0.445 192 G N -2.075 106.688 108.800 -0.061 0.000 2.710 192 G HA2 -0.079 -3.725 3.960 -12.677 0.000 0.668 192 G HA3 -0.079 -3.725 3.960 -12.677 0.000 0.668 192 G C -1.554 173.297 174.900 -0.081 0.000 1.320 192 G CA -0.214 44.862 45.100 -0.040 0.000 0.860 192 G HN 0.141 nan 8.290 nan 0.000 0.538 193 P HA -0.007 nan 4.420 nan 0.000 0.222 193 P C 2.113 179.310 177.300 -0.172 0.000 1.147 193 P CA 1.074 64.123 63.100 -0.086 0.000 0.790 193 P CB 0.026 31.694 31.700 -0.052 0.000 0.780 194 L N -1.393 119.660 121.223 -0.283 0.000 2.275 194 L HA -0.110 -3.376 4.340 -12.677 0.000 0.215 194 L C 2.467 178.835 176.870 -0.836 0.000 1.119 194 L CA 0.523 55.062 54.840 -0.502 0.000 0.790 194 L CB -0.908 40.784 42.059 -0.611 0.000 0.919 194 L HN -0.011 nan 8.230 nan 0.000 0.443 195 L N -0.303 120.489 121.223 -0.718 0.000 2.027 195 L HA -0.155 -3.421 4.340 -12.677 0.000 0.206 195 L C 2.416 179.108 176.870 -0.296 0.000 1.074 195 L CA 2.134 56.713 54.840 -0.434 0.000 0.745 195 L CB -0.850 41.090 42.059 -0.198 0.000 0.898 195 L HN 0.116 nan 8.230 nan 0.000 0.433 196 T N -0.551 113.909 114.554 -0.156 0.000 2.821 196 T HA -0.139 -3.395 4.350 -12.677 0.000 0.267 196 T C 1.485 176.094 174.700 -0.151 0.000 1.046 196 T CA 1.327 63.417 62.100 -0.018 0.000 1.139 196 T CB -0.414 68.501 68.868 0.078 0.000 0.871 196 T HN 0.367 nan 8.240 nan 0.000 0.454 197 D N 1.082 121.359 120.400 -0.206 0.000 2.104 197 D HA -0.112 -3.078 4.640 -12.677 0.000 0.194 197 D C 2.114 178.142 176.300 -0.454 0.000 0.994 197 D CA 1.109 54.990 54.000 -0.197 0.000 0.830 197 D CB -0.359 40.403 40.800 -0.062 0.000 0.959 197 D HN 0.523 nan 8.370 nan 0.000 0.452 198 E N -0.083 119.630 120.200 -0.812 0.000 2.085 198 E HA -0.172 -3.428 4.350 -12.677 0.000 0.194 198 E C 2.017 178.210 176.600 -0.678 0.000 0.994 198 E CA 1.114 56.732 56.400 -1.303 0.000 0.801 198 E CB -0.004 28.966 29.700 -1.217 0.000 0.743 198 E HN 0.211 nan 8.360 nan 0.000 0.453 199 C N 0.652 119.696 119.300 -0.426 0.000 2.422 199 C HA -0.034 -3.180 4.460 -12.677 0.000 0.279 199 C C 2.539 177.397 174.990 -0.219 0.000 1.305 199 C CA 0.488 59.322 59.018 -0.306 0.000 1.757 199 C CB -1.077 26.529 27.740 -0.225 0.000 1.962 199 C HN 0.431 nan 8.230 nan 0.000 0.499 200 R N 0.762 121.150 120.500 -0.188 0.000 2.159 200 R HA -0.132 -3.398 4.340 -12.677 0.000 0.237 200 R C 2.208 178.455 176.300 -0.089 0.000 1.131 200 R CA 1.923 57.955 56.100 -0.114 0.000 0.982 200 R CB -0.712 29.541 30.300 -0.079 0.000 0.868 200 R HN 0.780 nan 8.270 nan 0.000 0.453 201 T N -1.517 112.966 114.554 -0.119 0.000 3.055 201 T HA 0.083 -3.173 4.350 -12.677 0.000 0.265 201 T C 1.031 175.706 174.700 -0.040 0.000 1.111 201 T CA 0.271 62.350 62.100 -0.036 0.000 1.118 201 T CB -0.042 68.858 68.868 0.052 0.000 0.909 201 T HN -0.025 nan 8.240 nan 0.000 0.501 202 L N 1.255 122.423 121.223 -0.092 0.000 2.439 202 L HA 0.397 -2.869 4.340 -12.677 0.000 0.259 202 L C 0.849 177.689 176.870 -0.051 0.000 1.129 202 L CA -1.150 53.646 54.840 -0.072 0.000 0.803 202 L CB 0.629 42.619 42.059 -0.115 0.000 1.161 202 L HN 0.174 nan 8.230 nan 0.000 0.462 203 Q N 0.034 119.815 119.800 -0.032 0.000 2.500 203 Q HA 0.167 -3.099 4.340 -12.677 0.000 0.215 203 Q C -0.180 175.800 176.000 -0.034 0.000 1.062 203 Q CA -0.494 55.295 55.803 -0.023 0.000 0.996 203 Q CB 0.538 29.270 28.738 -0.009 0.000 1.239 203 Q HN 0.584 nan 8.270 nan 0.000 0.578 204 S N -0.244 115.441 115.700 -0.025 0.000 2.579 204 S HA 0.036 -3.100 4.470 -12.677 0.000 0.275 204 S C -0.368 174.222 174.600 -0.017 0.000 1.345 204 S CA -0.643 57.542 58.200 -0.025 0.000 1.031 204 S CB 0.546 63.736 63.200 -0.017 0.000 0.892 204 S HN 0.582 nan 8.310 nan 0.000 0.529 205 C N 3.595 122.887 119.300 -0.014 0.000 2.295 205 C HA 0.434 -2.712 4.460 -12.677 0.000 0.331 205 C C 0.270 175.263 174.990 0.006 0.000 1.280 205 C CA -0.876 58.140 59.018 -0.002 0.000 1.746 205 C CB -0.684 27.057 27.740 0.002 0.000 2.328 205 C HN 0.816 nan 8.230 nan 0.000 0.521 206 K N 3.442 123.849 120.400 0.011 0.000 2.202 206 K HA 0.249 -3.037 4.320 -12.677 0.000 0.264 206 K C 0.442 177.053 176.600 0.019 0.000 1.010 206 K CA 0.025 56.321 56.287 0.015 0.000 0.940 206 K CB 0.501 33.012 32.500 0.018 0.000 0.983 206 K HN 0.686 nan 8.250 nan 0.000 0.475 207 T N 1.300 115.867 114.554 0.022 0.000 2.908 207 T HA 0.110 -3.146 4.350 -12.677 0.000 0.301 207 T C 1.231 175.947 174.700 0.027 0.000 1.019 207 T CA 1.102 63.218 62.100 0.026 0.000 1.152 207 T CB 0.312 69.199 68.868 0.032 0.000 0.966 207 T HN 0.880 nan 8.240 nan 0.000 0.540 208 G N 2.700 111.514 108.800 0.024 0.000 2.179 208 G HA2 -0.226 -3.872 3.960 -12.677 0.000 0.260 208 G HA3 -0.226 -3.872 3.960 -12.677 0.000 0.260 208 G C 0.148 175.060 174.900 0.021 0.000 0.977 208 G CA 0.239 45.354 45.100 0.024 0.000 0.641 208 G HN 0.660 nan 8.290 nan 0.000 0.533 209 K N -0.108 120.303 120.400 0.019 0.000 2.280 209 K HA 0.882 -2.404 4.320 -12.677 0.000 0.234 209 K C -0.048 176.562 176.600 0.017 0.000 1.028 209 K CA -0.181 56.118 56.287 0.021 0.000 0.882 209 K CB 2.084 34.598 32.500 0.023 0.000 1.194 209 K HN 0.766 nan 8.250 nan 0.000 0.458 210 A N 1.003 123.837 122.820 0.022 0.000 2.587 210 A HA 0.646 -2.640 4.320 -12.677 0.000 0.293 210 A C -1.579 176.027 177.584 0.037 0.000 1.087 210 A CA -0.808 51.245 52.037 0.026 0.000 0.692 210 A CB 1.523 20.529 19.000 0.009 0.000 1.291 210 A HN 0.614 nan 8.150 nan 0.000 0.407 211 K N 0.403 120.836 120.400 0.056 0.000 2.508 211 K HA 0.616 -2.670 4.320 -12.677 0.000 0.260 211 K C -1.538 175.116 176.600 0.090 0.000 0.949 211 K CA -0.453 55.865 56.287 0.051 0.000 0.834 211 K CB 2.957 35.467 32.500 0.016 0.000 1.365 211 K HN 0.641 nan 8.250 nan 0.000 0.437 212 I N 1.585 122.178 120.570 0.038 0.000 2.493 212 I HA 0.389 -3.047 4.170 -12.677 0.000 0.298 212 I C -0.444 175.700 176.117 0.044 0.000 0.998 212 I CA -0.069 61.236 61.300 0.007 0.000 1.137 212 I CB 1.646 39.523 38.000 -0.204 0.000 1.310 212 I HN 0.837 nan 8.210 nan 0.000 0.445 213 T N 2.542 117.175 114.554 0.132 0.000 2.888 213 T HA 0.659 -2.597 4.350 -12.677 0.000 0.288 213 T C 0.266 175.064 174.700 0.165 0.000 1.063 213 T CA -0.603 61.574 62.100 0.129 0.000 1.010 213 T CB 1.240 70.195 68.868 0.146 0.000 1.214 213 T HN 0.715 nan 8.240 nan 0.000 0.533 214 G N -0.990 107.853 108.800 0.071 0.000 2.664 214 G HA2 0.426 -3.220 3.960 -12.677 0.000 0.242 214 G HA3 0.426 -3.220 3.960 -12.677 0.000 0.242 214 G C 0.965 175.666 174.900 -0.331 0.000 1.225 214 G CA -0.306 44.574 45.100 -0.367 0.000 0.849 214 G HN 1.152 nan 8.290 nan 0.000 0.581 215 G N -1.257 107.237 108.800 -0.511 0.000 2.796 215 G HA2 0.299 -3.347 3.960 -12.677 0.000 0.210 215 G HA3 0.299 -3.347 3.960 -12.677 0.000 0.210 215 G C 0.743 175.579 174.900 -0.108 0.000 1.146 215 G CA 0.731 45.682 45.100 -0.248 0.000 0.779 215 G HN 0.667 nan 8.290 nan 0.000 0.535 216 Y N -0.260 119.997 120.300 -0.073 0.000 2.835 216 Y HA -0.390 -3.447 4.550 -12.678 0.000 0.470 216 Y C 2.212 178.138 175.900 0.044 0.000 1.154 216 Y CA 1.877 59.975 58.100 -0.003 0.000 2.680 216 Y CB -0.872 37.590 38.460 0.002 0.000 1.184 216 Y HN 0.076 nan 8.280 nan 0.000 0.622 217 R N 0.956 121.605 120.500 0.248 0.000 2.313 217 R HA 0.190 -3.075 4.340 -12.677 0.000 0.199 217 R C -0.154 176.316 176.300 0.284 0.000 0.958 217 R CA 0.132 56.392 56.100 0.267 0.000 1.047 217 R CB -0.405 30.060 30.300 0.274 0.000 0.955 217 R HN 0.214 nan 8.270 nan 0.000 0.481 218 L N 1.354 122.659 121.223 0.135 0.000 2.461 218 L HA 0.082 -3.184 4.340 -12.677 0.000 0.272 218 L C -1.321 175.414 176.870 -0.226 0.000 1.197 218 L CA -1.618 53.262 54.840 0.067 0.000 0.836 218 L CB 0.438 42.472 42.059 -0.041 0.000 1.105 218 L HN -0.210 nan 8.230 nan 0.000 0.477 219 P HA -0.133 nan 4.420 nan 0.000 0.218 219 P C 0.080 177.087 177.300 -0.487 0.000 1.148 219 P CA 0.824 63.256 63.100 -1.114 0.000 0.822 219 P CB 0.120 31.274 31.700 -0.910 0.000 0.784 220 A N 0.110 122.765 122.820 -0.275 0.000 2.511 220 A HA -0.017 -3.302 4.320 -12.677 0.000 0.242 220 A C 1.399 178.853 177.584 -0.217 0.000 1.069 220 A CA 0.225 52.148 52.037 -0.191 0.000 0.763 220 A CB 0.045 18.956 19.000 -0.150 0.000 1.001 220 A HN 0.085 nan 8.150 nan 0.000 0.498 221 K N 0.545 120.823 120.400 -0.205 0.000 2.097 221 K HA -0.030 -3.316 4.320 -12.677 0.000 0.205 221 K C -0.591 175.556 176.600 -0.755 0.000 1.050 221 K CA 1.330 57.376 56.287 -0.402 0.000 0.938 221 K CB -0.076 32.261 32.500 -0.273 0.000 0.718 221 K HN 0.739 nan 8.250 nan 0.000 0.442 222 Y N -1.097 119.104 120.300 -0.165 0.000 2.581 222 Y HA 0.369 -2.679 4.550 -12.663 0.000 0.345 222 Y C -0.578 175.203 175.900 -0.198 0.000 1.036 222 Y CA -1.297 56.695 58.100 -0.181 0.000 1.042 222 Y CB 1.803 40.155 38.460 -0.180 0.000 1.289 222 Y HN -0.415 nan 8.280 nan 0.000 0.471 223 V N 3.556 123.444 119.914 -0.044 0.000 2.495 223 V HA 0.442 -3.044 4.120 -12.677 0.000 0.298 223 V C -0.511 175.424 176.094 -0.265 0.000 1.031 223 V CA -0.811 61.346 62.300 -0.239 0.000 0.871 223 V CB 1.637 33.223 31.823 -0.395 0.000 0.988 223 V HN 0.540 nan 8.190 nan 0.000 0.432 224 I N 4.973 125.360 120.570 -0.306 0.000 2.307 224 I HA 0.387 -3.049 4.170 -12.677 0.000 0.289 224 I C -0.068 175.888 176.117 -0.269 0.000 1.021 224 I CA -0.327 60.845 61.300 -0.214 0.000 1.224 224 I CB 0.549 38.444 38.000 -0.174 0.000 1.376 224 I HN 0.583 nan 8.210 nan 0.000 0.470 225 H N 4.262 123.289 119.070 -0.071 0.000 2.489 225 H HA 0.414 -2.635 4.556 -12.676 0.000 0.322 225 H C -0.292 175.008 175.328 -0.047 0.000 1.091 225 H CA -0.296 55.720 56.048 -0.052 0.000 1.291 225 H CB 2.154 31.895 29.762 -0.034 0.000 1.436 225 H HN 0.409 nan 8.280 nan 0.000 0.480 226 T N 2.218 116.800 114.554 0.047 0.000 2.900 226 T HA 0.344 -2.912 4.350 -12.677 0.000 0.303 226 T C -1.019 173.688 174.700 0.011 0.000 1.142 226 T CA -0.646 61.460 62.100 0.011 0.000 1.007 226 T CB 1.323 70.162 68.868 -0.047 0.000 1.156 226 T HN 0.267 nan 8.240 nan 0.000 0.490 227 V N 3.644 123.564 119.914 0.010 0.000 2.357 227 V HA 0.682 -2.804 4.120 -12.677 0.000 0.284 227 V C 1.069 177.169 176.094 0.010 0.000 1.018 227 V CA -0.600 61.708 62.300 0.014 0.000 0.841 227 V CB 1.149 32.983 31.823 0.018 0.000 0.991 227 V HN 1.034 nan 8.190 nan 0.000 0.437 228 G N 5.782 114.589 108.800 0.011 0.000 2.476 228 G HA2 0.589 -3.057 3.960 -12.677 0.000 0.286 228 G HA3 0.589 -3.057 3.960 -12.677 0.000 0.286 228 G C -2.452 172.470 174.900 0.037 0.000 1.177 228 G CA -1.213 43.900 45.100 0.021 0.000 0.870 228 G HN 0.552 nan 8.290 nan 0.000 0.528 229 P HA 0.158 nan 4.420 nan 0.000 0.270 229 P C -0.443 176.881 177.300 0.039 0.000 1.223 229 P CA 0.043 63.184 63.100 0.069 0.000 0.785 229 P CB 1.163 32.938 31.700 0.124 0.000 0.923 230 I N 1.332 121.886 120.570 -0.027 0.000 2.359 230 I HA 0.253 -3.183 4.170 -12.677 0.000 0.284 230 I C 1.196 177.158 176.117 -0.259 0.000 1.018 230 I CA -0.545 60.636 61.300 -0.199 0.000 1.173 230 I CB 1.335 39.171 38.000 -0.274 0.000 1.326 230 I HN 0.340 nan 8.210 nan 0.000 0.462 231 A N 4.586 127.277 122.820 -0.216 0.000 2.220 231 A HA 0.095 -3.191 4.320 -12.677 0.000 0.211 231 A C 0.719 178.290 177.584 -0.021 0.000 1.176 231 A CA 0.019 51.984 52.037 -0.119 0.000 0.834 231 A CB -0.222 18.635 19.000 -0.239 0.000 0.868 231 A HN 0.748 nan 8.150 nan 0.000 0.488 232 Y N -1.055 119.286 120.300 0.068 0.000 3.225 232 Y HA -0.242 -3.297 4.550 -12.675 0.000 0.211 232 Y C 1.554 177.499 175.900 0.075 0.000 1.223 232 Y CA 0.808 58.996 58.100 0.147 0.000 1.284 232 Y CB -2.063 36.459 38.460 0.103 0.000 1.367 232 Y HN 0.970 nan 8.280 nan 0.000 0.566 233 G N -0.406 108.432 108.800 0.063 0.000 2.189 233 G HA2 -0.334 -3.980 3.960 -12.677 0.000 0.267 233 G HA3 -0.334 -3.980 3.960 -12.677 0.000 0.267 233 G C 0.175 175.039 174.900 -0.060 0.000 0.975 233 G CA 0.493 45.586 45.100 -0.011 0.000 0.644 233 G HN 0.590 nan 8.290 nan 0.000 0.537 234 E N 0.586 120.750 120.200 -0.061 0.000 3.909 234 E HA 0.201 -3.054 4.350 -12.677 0.000 0.236 234 E C -2.690 173.847 176.600 -0.105 0.000 1.222 234 E CA -1.442 54.920 56.400 -0.064 0.000 1.205 234 E CB 1.706 31.411 29.700 0.008 0.000 1.249 234 E HN 0.373 nan 8.360 nan 0.000 0.411 235 P HA -0.026 nan 4.420 nan 0.000 0.271 235 P C 0.170 177.418 177.300 -0.087 0.000 1.216 235 P CA 0.068 63.017 63.100 -0.253 0.000 0.776 235 P CB 1.129 32.437 31.700 -0.654 0.000 0.881 236 S N 1.534 117.225 115.700 -0.016 0.000 2.645 236 S HA 0.396 -2.740 4.470 -12.677 0.000 0.266 236 S C 1.582 176.210 174.600 0.048 0.000 1.258 236 S CA -0.083 58.129 58.200 0.019 0.000 0.990 236 S CB 0.704 63.923 63.200 0.031 0.000 0.967 236 S HN 0.514 nan 8.310 nan 0.000 0.556 237 A N 1.772 124.619 122.820 0.045 0.000 1.917 237 A HA -0.116 -3.402 4.320 -12.677 0.000 0.219 237 A C 2.488 180.112 177.584 0.067 0.000 1.182 237 A CA 2.415 54.486 52.037 0.057 0.000 0.633 237 A CB -1.846 17.179 19.000 0.042 0.000 0.819 237 A HN 1.385 nan 8.150 nan 0.000 0.448 238 S N -0.471 115.265 115.700 0.059 0.000 2.368 238 S HA -0.256 -3.392 4.470 -12.677 0.000 0.225 238 S C 1.945 176.594 174.600 0.082 0.000 1.030 238 S CA 1.442 59.679 58.200 0.061 0.000 0.999 238 S CB -0.596 62.635 63.200 0.051 0.000 0.844 238 S HN 0.706 nan 8.310 nan 0.000 0.459 239 Q N 1.194 121.056 119.800 0.103 0.000 2.119 239 Q HA 0.102 -3.164 4.340 -12.677 0.000 0.201 239 Q C 2.623 178.767 176.000 0.240 0.000 0.972 239 Q CA 1.185 57.083 55.803 0.159 0.000 0.847 239 Q CB -0.549 28.281 28.738 0.153 0.000 0.903 239 Q HN 0.766 nan 8.270 nan 0.000 0.433 240 A N 1.283 124.249 122.820 0.244 0.000 1.940 240 A HA -0.169 -3.454 4.320 -12.677 0.000 0.219 240 A C 2.280 179.909 177.584 0.074 0.000 1.176 240 A CA 1.719 53.879 52.037 0.206 0.000 0.631 240 A CB -0.687 18.423 19.000 0.184 0.000 0.814 240 A HN 0.400 nan 8.150 nan 0.000 0.446 241 A N -0.484 122.381 122.820 0.074 0.000 1.929 241 A HA -0.083 -3.369 4.320 -12.677 0.000 0.216 241 A C 1.891 179.503 177.584 0.048 0.000 1.176 241 A CA 1.465 53.532 52.037 0.050 0.000 0.628 241 A CB -0.415 18.615 19.000 0.050 0.000 0.816 241 A HN 0.622 nan 8.150 nan 0.000 0.444 242 E N -0.659 119.579 120.200 0.062 0.000 2.077 242 E HA -0.174 -3.430 4.350 -12.677 0.000 0.193 242 E C 1.912 178.541 176.600 0.047 0.000 0.989 242 E CA 1.146 57.581 56.400 0.057 0.000 0.800 242 E CB -0.227 29.515 29.700 0.069 0.000 0.746 242 E HN 0.486 nan 8.360 nan 0.000 0.452 243 L N 1.431 122.674 121.223 0.033 0.000 2.017 243 L HA -0.192 -3.457 4.340 -12.677 0.000 0.208 243 L C 2.384 179.287 176.870 0.056 0.000 1.073 243 L CA 1.828 56.663 54.840 -0.009 0.000 0.745 243 L CB -0.376 41.543 42.059 -0.233 0.000 0.894 243 L HN -0.062 nan 8.230 nan 0.000 0.432 244 R N -1.165 119.332 120.500 -0.006 0.000 2.091 244 R HA -0.192 -3.458 4.340 -12.677 0.000 0.238 244 R C 2.490 178.830 176.300 0.067 0.000 1.136 244 R CA 1.677 57.777 56.100 0.001 0.000 0.959 244 R CB -0.558 29.723 30.300 -0.031 0.000 0.856 244 R HN 0.497 nan 8.270 nan 0.000 0.437 245 S N -0.267 115.465 115.700 0.054 0.000 2.383 245 S HA -0.189 -3.325 4.470 -12.677 0.000 0.229 245 S C 2.064 176.687 174.600 0.040 0.000 1.030 245 S CA 1.495 59.725 58.200 0.050 0.000 1.002 245 S CB -0.420 62.806 63.200 0.044 0.000 0.829 245 S HN 0.617 nan 8.310 nan 0.000 0.467 246 C N 0.431 119.749 119.300 0.031 0.000 2.413 246 C HA -0.070 -3.216 4.460 -12.677 0.000 0.276 246 C C 2.255 177.176 174.990 -0.115 0.000 1.236 246 C CA 0.839 59.826 59.018 -0.051 0.000 1.735 246 C CB -1.835 25.836 27.740 -0.115 0.000 2.031 246 C HN 0.732 nan 8.230 nan 0.000 0.474 247 Y N 0.794 121.014 120.300 -0.133 0.000 2.163 247 Y HA -0.088 -3.144 4.550 -12.676 0.000 0.288 247 Y C 2.441 178.237 175.900 -0.173 0.000 1.136 247 Y CA 1.264 59.215 58.100 -0.249 0.000 1.147 247 Y CB -0.529 37.626 38.460 -0.509 0.000 0.987 247 Y HN 0.221 nan 8.280 nan 0.000 0.509 248 L N -1.223 120.011 121.223 0.018 0.000 2.046 248 L HA -0.229 -3.495 4.340 -12.677 0.000 0.208 248 L C 2.401 179.282 176.870 0.019 0.000 1.077 248 L CA 1.346 56.188 54.840 0.003 0.000 0.747 248 L CB -0.643 41.462 42.059 0.078 0.000 0.896 248 L HN 0.115 nan 8.230 nan 0.000 0.432 249 S N -0.656 115.060 115.700 0.026 0.000 2.383 249 S HA -0.144 -3.280 4.470 -12.677 0.000 0.227 249 S C 2.213 176.821 174.600 0.014 0.000 1.026 249 S CA 1.391 59.608 58.200 0.029 0.000 0.981 249 S CB -0.077 63.138 63.200 0.025 0.000 0.818 249 S HN 0.351 nan 8.310 nan 0.000 0.472 250 S N 1.833 117.532 115.700 -0.002 0.000 2.368 250 S HA 0.043 -3.093 4.470 -12.677 0.000 0.225 250 S C 1.795 176.371 174.600 -0.041 0.000 1.030 250 S CA 0.931 59.121 58.200 -0.016 0.000 0.999 250 S CB -0.396 62.819 63.200 0.026 0.000 0.844 250 S HN 0.363 nan 8.310 nan 0.000 0.459 251 L N 1.325 122.504 121.223 -0.074 0.000 2.141 251 L HA -0.116 -3.382 4.340 -12.677 0.000 0.209 251 L C 2.083 178.954 176.870 0.001 0.000 1.094 251 L CA 0.877 55.605 54.840 -0.186 0.000 0.763 251 L CB -0.577 41.082 42.059 -0.667 0.000 0.908 251 L HN 0.171 nan 8.230 nan 0.000 0.437 252 D N 0.253 120.683 120.400 0.050 0.000 2.123 252 D HA -0.173 -3.139 4.640 -12.677 0.000 0.196 252 D C 2.364 178.710 176.300 0.076 0.000 0.992 252 D CA 1.276 55.332 54.000 0.093 0.000 0.833 252 D CB -0.140 40.711 40.800 0.085 0.000 0.954 252 D HN 0.255 nan 8.370 nan 0.000 0.455 253 L N -0.002 121.259 121.223 0.063 0.000 2.046 253 L HA -0.153 -3.419 4.340 -12.677 0.000 0.208 253 L C 2.457 179.397 176.870 0.115 0.000 1.077 253 L CA 0.354 55.262 54.840 0.113 0.000 0.747 253 L CB -0.339 41.763 42.059 0.072 0.000 0.896 253 L HN 0.059 nan 8.230 nan 0.000 0.432 254 L N -0.177 121.062 121.223 0.028 0.000 2.013 254 L HA -0.258 -3.524 4.340 -12.677 0.000 0.212 254 L C 2.371 179.281 176.870 0.065 0.000 1.073 254 L CA 1.833 56.680 54.840 0.011 0.000 0.753 254 L CB -0.331 41.705 42.059 -0.037 0.000 0.890 254 L HN 0.117 nan 8.230 nan 0.000 0.432 255 L N -1.009 120.276 121.223 0.102 0.000 2.056 255 L HA -0.215 -3.481 4.340 -12.677 0.000 0.207 255 L C 2.551 179.443 176.870 0.037 0.000 1.078 255 L CA 1.663 56.570 54.840 0.112 0.000 0.749 255 L CB -0.683 41.472 42.059 0.161 0.000 0.901 255 L HN 0.416 nan 8.230 nan 0.000 0.433 256 E N -0.284 119.912 120.200 -0.007 0.000 2.085 256 E HA -0.243 -3.499 4.350 -12.677 0.000 0.194 256 E C 1.686 178.103 176.600 -0.305 0.000 0.994 256 E CA 1.221 57.529 56.400 -0.152 0.000 0.801 256 E CB 0.064 29.638 29.700 -0.211 0.000 0.743 256 E HN 0.566 nan 8.360 nan 0.000 0.453 257 H N -0.034 118.990 119.070 -0.077 0.000 2.526 257 H HA 0.172 -2.877 4.556 -12.675 0.000 0.274 257 H C 0.067 175.335 175.328 -0.100 0.000 0.999 257 H CA 0.377 56.344 56.048 -0.136 0.000 1.157 257 H CB 0.514 30.098 29.762 -0.295 0.000 1.407 257 H HN 0.083 nan 8.280 nan 0.000 0.568 258 R N -0.122 120.387 120.500 0.015 0.000 3.531 258 R HA -0.152 -3.418 4.340 -12.677 0.000 0.280 258 R C -0.385 175.940 176.300 0.040 0.000 1.130 258 R CA 0.214 56.332 56.100 0.030 0.000 0.757 258 R CB -2.949 27.364 30.300 0.022 0.000 1.218 258 R HN 0.353 nan 8.270 nan 0.000 0.454 259 L N 0.080 121.324 121.223 0.035 0.000 2.379 259 L HA 0.401 -2.864 4.340 -12.677 0.000 0.269 259 L C 1.655 178.557 176.870 0.055 0.000 1.084 259 L CA -0.446 54.414 54.840 0.033 0.000 0.802 259 L CB 0.912 42.965 42.059 -0.008 0.000 1.175 259 L HN 0.052 nan 8.230 nan 0.000 0.448 260 R N 0.020 120.551 120.500 0.053 0.000 2.531 260 R HA 0.170 -3.096 4.340 -12.677 0.000 0.316 260 R C -0.483 175.849 176.300 0.054 0.000 0.955 260 R CA 0.008 56.149 56.100 0.070 0.000 1.120 260 R CB 0.980 31.321 30.300 0.069 0.000 1.361 260 R HN 0.745 nan 8.270 nan 0.000 0.534 261 S N -0.366 115.345 115.700 0.017 0.000 2.548 261 S HA 0.616 -2.519 4.470 -12.677 0.000 0.276 261 S C -0.924 173.630 174.600 -0.076 0.000 1.129 261 S CA -0.780 57.414 58.200 -0.011 0.000 0.931 261 S CB 2.614 65.812 63.200 -0.003 0.000 1.068 261 S HN -0.074 nan 8.310 nan 0.000 0.480 262 V N 1.005 120.838 119.914 -0.135 0.000 2.932 262 V HA 0.877 -2.609 4.120 -12.677 0.000 0.307 262 V C -1.121 174.774 176.094 -0.332 0.000 1.147 262 V CA -0.302 61.822 62.300 -0.293 0.000 0.951 262 V CB 1.915 33.477 31.823 -0.436 0.000 1.031 262 V HN 1.601 nan 8.190 nan 0.000 0.426 263 A N 5.689 128.278 122.820 -0.384 0.000 2.331 263 A HA 0.919 -2.367 4.320 -12.677 0.000 0.320 263 A C -1.359 175.969 177.584 -0.426 0.000 1.138 263 A CA -0.381 51.480 52.037 -0.293 0.000 0.790 263 A CB 0.968 19.877 19.000 -0.151 0.000 1.206 263 A HN 0.722 nan 8.150 nan 0.000 0.470 264 F N 3.473 123.362 119.950 -0.101 0.000 2.443 264 F HA 0.569 -2.505 4.527 -12.670 0.000 0.335 264 F C -1.761 173.992 175.800 -0.078 0.000 1.104 264 F CA -1.942 55.993 58.000 -0.108 0.000 1.013 264 F CB 2.137 41.119 39.000 -0.031 0.000 1.136 264 F HN 0.400 nan 8.300 nan 0.000 0.470 265 P HA 0.139 nan 4.420 nan 0.000 0.293 265 P C -0.724 176.643 177.300 0.112 0.000 1.304 265 P CA -0.601 62.556 63.100 0.095 0.000 0.767 265 P CB 0.976 32.730 31.700 0.090 0.000 1.247 266 C N 0.884 120.234 119.300 0.083 0.000 2.756 266 C HA 0.299 -2.847 4.460 -12.677 0.000 0.504 266 C C 1.213 176.261 174.990 0.098 0.000 1.028 266 C CA -0.445 58.635 59.018 0.104 0.000 1.167 266 C CB -2.880 24.886 27.740 0.044 0.000 1.444 266 C HN 0.315 nan 8.230 nan 0.000 0.577 267 I N 2.144 122.780 120.570 0.111 0.000 2.845 267 I HA -0.070 -3.506 4.170 -12.677 0.000 0.296 267 I C 1.386 177.544 176.117 0.067 0.000 1.216 267 I CA 1.010 62.343 61.300 0.054 0.000 1.438 267 I CB 0.277 38.254 38.000 -0.039 0.000 1.342 267 I HN 0.765 nan 8.210 nan 0.000 0.577 268 S N 1.305 117.041 115.700 0.060 0.000 2.929 268 S HA -0.186 -3.322 4.470 -12.677 0.000 0.271 268 S C 0.537 175.199 174.600 0.104 0.000 1.295 268 S CA 1.443 59.692 58.200 0.082 0.000 1.277 268 S CB -1.506 61.759 63.200 0.109 0.000 1.557 268 S HN 0.983 nan 8.310 nan 0.000 0.666 269 T N -0.145 114.458 114.554 0.081 0.000 2.899 269 T HA 0.673 -2.583 4.350 -12.677 0.000 0.284 269 T C 0.570 175.292 174.700 0.037 0.000 1.004 269 T CA 0.356 62.495 62.100 0.065 0.000 1.043 269 T CB 1.792 70.681 68.868 0.035 0.000 1.013 269 T HN 1.731 nan 8.240 nan 0.000 0.518 270 G N -0.238 108.572 108.800 0.016 0.000 0.000 270 G HA2 0.244 -3.402 3.960 -12.677 0.000 0.000 270 G HA3 0.244 -3.402 3.960 -12.677 0.000 0.000 270 G C -0.774 174.114 174.900 -0.020 0.000 0.000 270 G CA -0.478 44.626 45.100 0.007 0.000 0.000 270 G HN 1.245 nan 8.290 nan 0.000 0.000 271 V N 0.482 120.370 119.914 -0.044 0.000 2.655 271 V HA 0.455 -3.031 4.120 -12.677 0.000 0.300 271 V C 1.345 177.395 176.094 -0.074 0.000 1.044 271 V CA 1.669 63.864 62.300 -0.176 0.000 1.095 271 V CB -0.221 31.454 31.823 -0.246 0.000 0.952 271 V HN 1.683 nan 8.190 nan 0.000 0.485 272 F N 2.742 122.697 119.950 0.008 0.000 2.988 272 F HA -0.174 -3.254 4.527 -12.677 0.000 0.287 272 F C 1.078 176.765 175.800 -0.188 0.000 0.781 272 F CA 1.007 58.989 58.000 -0.030 0.000 1.221 272 F CB -1.984 37.036 39.000 0.033 0.000 1.392 272 F HN 0.742 nan 8.300 nan 0.000 0.425 273 G N -2.235 106.571 108.800 0.011 0.000 3.008 273 G HA2 0.469 -3.176 3.960 -12.677 0.000 0.181 273 G HA3 0.469 -3.176 3.960 -12.677 0.000 0.181 273 G C -1.310 173.590 174.900 0.000 0.000 1.309 273 G CA -0.690 44.405 45.100 -0.007 0.000 1.009 273 G HN 0.105 nan 8.290 nan 0.000 0.584 274 Y N 1.543 121.825 120.300 -0.031 0.000 2.327 274 Y HA 0.417 -2.638 4.550 -12.676 0.000 0.336 274 Y C -1.846 174.036 175.900 -0.031 0.000 1.035 274 Y CA -1.788 56.299 58.100 -0.023 0.000 1.165 274 Y CB 1.497 39.948 38.460 -0.016 0.000 1.181 274 Y HN 0.147 nan 8.280 nan 0.000 0.494 275 P HA -0.088 nan 4.420 nan 0.000 0.261 275 P C 0.174 177.538 177.300 0.107 0.000 1.173 275 P CA 0.344 63.471 63.100 0.045 0.000 0.760 275 P CB 0.573 32.264 31.700 -0.016 0.000 0.783 276 C N 2.840 122.156 119.300 0.027 0.000 2.429 276 C HA -0.132 -3.278 4.460 -12.677 0.000 0.277 276 C C 2.332 177.274 174.990 -0.079 0.000 1.262 276 C CA 0.952 59.959 59.018 -0.018 0.000 1.733 276 C CB -1.186 26.528 27.740 -0.044 0.000 2.010 276 C HN 0.686 nan 8.230 nan 0.000 0.483 277 E N 1.002 121.160 120.200 -0.071 0.000 2.072 277 E HA -0.136 -3.392 4.350 -12.677 0.000 0.191 277 E C 2.391 178.934 176.600 -0.095 0.000 0.985 277 E CA 1.288 57.621 56.400 -0.110 0.000 0.801 277 E CB -0.279 29.376 29.700 -0.075 0.000 0.750 277 E HN 0.673 nan 8.360 nan 0.000 0.452 278 A N 1.630 124.447 122.820 -0.005 0.000 1.902 278 A HA -0.101 -3.387 4.320 -12.677 0.000 0.217 278 A C 2.398 179.984 177.584 0.003 0.000 1.181 278 A CA 1.655 53.728 52.037 0.059 0.000 0.623 278 A CB -0.585 18.529 19.000 0.189 0.000 0.818 278 A HN 0.285 nan 8.150 nan 0.000 0.443 279 A N -0.026 122.785 122.820 -0.016 0.000 1.877 279 A HA 0.155 -3.130 4.320 -12.677 0.000 0.216 279 A C 2.537 179.932 177.584 -0.315 0.000 1.186 279 A CA 2.160 54.035 52.037 -0.269 0.000 0.620 279 A CB -1.156 17.740 19.000 -0.173 0.000 0.822 279 A HN 1.118 nan 8.150 nan 0.000 0.443 280 A N -0.493 122.105 122.820 -0.370 0.000 1.948 280 A HA -0.208 -3.494 4.320 -12.677 0.000 0.220 280 A C 1.947 179.252 177.584 -0.465 0.000 1.177 280 A CA 1.923 53.566 52.037 -0.657 0.000 0.636 280 A CB -0.486 17.870 19.000 -1.074 0.000 0.815 280 A HN 0.473 nan 8.150 nan 0.000 0.449 281 E N -0.077 119.935 120.200 -0.313 0.000 2.058 281 E HA -0.174 -3.430 4.350 -12.677 0.000 0.194 281 E C 1.981 178.398 176.600 -0.305 0.000 0.997 281 E CA 1.274 57.535 56.400 -0.232 0.000 0.801 281 E CB -0.443 29.211 29.700 -0.077 0.000 0.746 281 E HN 0.744 nan 8.360 nan 0.000 0.450 282 I N 0.397 120.800 120.570 -0.279 0.000 2.179 282 I HA -0.247 -3.683 4.170 -12.677 0.000 0.242 282 I C 2.429 178.289 176.117 -0.428 0.000 1.088 282 I CA 0.702 61.822 61.300 -0.300 0.000 1.357 282 I CB -0.254 37.560 38.000 -0.310 0.000 1.051 282 I HN -0.063 nan 8.210 nan 0.000 0.409 283 V N 0.945 120.546 119.914 -0.522 0.000 2.295 283 V HA -0.279 -3.765 4.120 -12.677 0.000 0.246 283 V C 2.364 178.170 176.094 -0.480 0.000 1.049 283 V CA 1.778 63.678 62.300 -0.668 0.000 1.024 283 V CB -0.521 30.959 31.823 -0.572 0.000 0.648 283 V HN 0.359 nan 8.190 nan 0.000 0.447 284 L N -0.081 120.865 121.223 -0.462 0.000 2.056 284 L HA -0.126 -3.392 4.340 -12.677 0.000 0.207 284 L C 2.722 179.169 176.870 -0.706 0.000 1.078 284 L CA 1.485 56.010 54.840 -0.525 0.000 0.749 284 L CB -0.763 40.876 42.059 -0.699 0.000 0.901 284 L HN 0.359 nan 8.230 nan 0.000 0.433 285 A N -0.475 121.838 122.820 -0.844 0.000 1.902 285 A HA -0.192 -3.478 4.320 -12.677 0.000 0.217 285 A C 2.360 179.854 177.584 -0.150 0.000 1.181 285 A CA 2.314 54.105 52.037 -0.410 0.000 0.623 285 A CB -0.873 18.047 19.000 -0.134 0.000 0.818 285 A HN 0.372 nan 8.150 nan 0.000 0.443 286 T N 0.481 114.917 114.554 -0.197 0.000 2.737 286 T HA -0.055 -3.311 4.350 -12.677 0.000 0.265 286 T C 1.804 176.503 174.700 -0.002 0.000 1.038 286 T CA 1.448 63.488 62.100 -0.100 0.000 1.144 286 T CB -0.343 68.395 68.868 -0.217 0.000 0.866 286 T HN 0.360 nan 8.240 nan 0.000 0.434 287 L N 0.509 121.692 121.223 -0.067 0.000 2.109 287 L HA 0.005 -3.261 4.340 -12.677 0.000 0.207 287 L C 2.812 179.856 176.870 0.289 0.000 1.086 287 L CA 0.931 55.831 54.840 0.100 0.000 0.760 287 L CB -0.435 41.638 42.059 0.023 0.000 0.910 287 L HN 0.122 nan 8.230 nan 0.000 0.437 288 R N 0.718 121.314 120.500 0.161 0.000 2.073 288 R HA -0.159 -3.425 4.340 -12.677 0.000 0.234 288 R C 2.139 178.514 176.300 0.126 0.000 1.134 288 R CA 1.511 57.613 56.100 0.003 0.000 0.952 288 R CB -0.307 29.740 30.300 -0.422 0.000 0.850 288 R HN 0.243 nan 8.270 nan 0.000 0.433 289 E N -0.917 119.379 120.200 0.160 0.000 2.072 289 E HA -0.211 -3.467 4.350 -12.677 0.000 0.191 289 E C 1.784 178.525 176.600 0.235 0.000 0.985 289 E CA 1.200 57.707 56.400 0.178 0.000 0.801 289 E CB -0.513 29.285 29.700 0.163 0.000 0.750 289 E HN 0.466 nan 8.360 nan 0.000 0.452 290 W N 1.585 122.963 121.300 0.129 0.000 2.355 290 W HA -0.137 -3.083 4.660 -12.676 0.000 0.309 290 W C 2.092 178.777 176.519 0.278 0.000 1.206 290 W CA 1.240 58.717 57.345 0.221 0.000 1.284 290 W CB -0.315 29.222 29.460 0.128 0.000 1.145 290 W HN -0.027 nan 8.180 nan 0.000 0.502 291 L N 0.391 121.925 121.223 0.518 0.000 2.083 291 L HA -0.224 -3.490 4.340 -12.677 0.000 0.209 291 L C 2.428 179.380 176.870 0.136 0.000 1.083 291 L CA 1.626 56.678 54.840 0.355 0.000 0.752 291 L CB -0.806 41.517 42.059 0.440 0.000 0.899 291 L HN 0.045 nan 8.230 nan 0.000 0.433 292 E N -0.255 120.013 120.200 0.112 0.000 2.118 292 E HA -0.278 -3.534 4.350 -12.677 0.000 0.195 292 E C 2.092 178.654 176.600 -0.063 0.000 0.992 292 E CA 1.319 57.740 56.400 0.035 0.000 0.804 292 E CB -0.048 29.675 29.700 0.039 0.000 0.741 292 E HN 0.632 nan 8.360 nan 0.000 0.458 293 Q N -0.907 118.803 119.800 -0.151 0.000 2.376 293 Q HA -0.011 -3.277 4.340 -12.677 0.000 0.206 293 Q C 0.531 176.175 176.000 -0.594 0.000 0.921 293 Q CA 0.658 56.240 55.803 -0.367 0.000 0.911 293 Q CB 0.369 28.815 28.738 -0.487 0.000 1.032 293 Q HN 0.390 nan 8.270 nan 0.000 0.510 294 H N -1.043 117.731 119.070 -0.493 0.000 2.767 294 H HA 0.190 -2.859 4.556 -12.676 0.000 0.260 294 H C 0.887 176.029 175.328 -0.309 0.000 1.172 294 H CA -0.342 55.340 56.048 -0.611 0.000 1.048 294 H CB 0.577 29.434 29.762 -1.508 0.000 1.697 294 H HN 0.005 nan 8.280 nan 0.000 0.606 295 K N 0.984 121.352 120.400 -0.052 0.000 2.090 295 K HA -0.247 -3.533 4.320 -12.677 0.000 0.218 295 K C 0.621 177.264 176.600 0.073 0.000 1.055 295 K CA 2.352 58.672 56.287 0.056 0.000 0.941 295 K CB 0.073 32.595 32.500 0.037 0.000 0.722 295 K HN 0.304 nan 8.250 nan 0.000 0.458 296 D N -0.413 120.008 120.400 0.034 0.000 2.349 296 D HA -0.032 -2.998 4.640 -12.677 0.000 0.215 296 D C 1.186 177.524 176.300 0.063 0.000 1.016 296 D CA 0.418 54.446 54.000 0.046 0.000 0.870 296 D CB 0.304 41.117 40.800 0.022 0.000 0.917 296 D HN 0.237 nan 8.370 nan 0.000 0.524 297 K N 0.764 121.210 120.400 0.077 0.000 2.418 297 K HA 0.057 -3.229 4.320 -12.677 0.000 0.195 297 K C 0.983 177.684 176.600 0.168 0.000 1.035 297 K CA 0.222 56.578 56.287 0.114 0.000 1.003 297 K CB 0.891 33.471 32.500 0.133 0.000 0.793 297 K HN 0.151 nan 8.250 nan 0.000 0.494 298 V N -2.499 117.528 119.914 0.188 0.000 3.078 298 V HA 0.383 -3.103 4.120 -12.677 0.000 0.311 298 V C -0.133 176.046 176.094 0.143 0.000 1.138 298 V CA -0.876 61.539 62.300 0.192 0.000 1.007 298 V CB 2.307 34.300 31.823 0.284 0.000 1.045 298 V HN -0.203 nan 8.190 nan 0.000 0.432 299 D N 0.780 121.246 120.400 0.111 0.000 2.380 299 D HA 0.241 -2.725 4.640 -12.677 0.000 0.212 299 D C 0.537 176.889 176.300 0.086 0.000 1.021 299 D CA 0.727 54.780 54.000 0.089 0.000 0.884 299 D CB 0.748 41.587 40.800 0.066 0.000 1.001 299 D HN 0.565 nan 8.370 nan 0.000 0.506 300 R N 0.001 120.550 120.500 0.082 0.000 2.561 300 R HA 0.400 -2.866 4.340 -12.677 0.000 0.266 300 R C -1.899 174.435 176.300 0.056 0.000 1.091 300 R CA -0.303 55.837 56.100 0.066 0.000 0.927 300 R CB 1.301 31.624 30.300 0.038 0.000 1.240 300 R HN -0.182 nan 8.270 nan 0.000 0.449 301 L N 5.629 126.892 121.223 0.067 0.000 2.313 301 L HA 0.616 -2.650 4.340 -12.677 0.000 0.283 301 L C -0.462 176.427 176.870 0.031 0.000 1.013 301 L CA -0.788 54.092 54.840 0.066 0.000 0.816 301 L CB 1.584 43.721 42.059 0.130 0.000 1.236 301 L HN 0.538 nan 8.230 nan 0.000 0.419 302 I N 4.199 124.782 120.570 0.021 0.000 2.436 302 I HA 0.376 -3.060 4.170 -12.677 0.000 0.289 302 I C -0.291 175.837 176.117 0.018 0.000 1.010 302 I CA -0.373 60.919 61.300 -0.012 0.000 1.098 302 I CB 2.422 40.400 38.000 -0.037 0.000 1.266 302 I HN 0.441 nan 8.210 nan 0.000 0.434 303 I N 5.940 126.464 120.570 -0.077 0.000 2.291 303 I HA 0.184 -3.252 4.170 -12.677 0.000 0.290 303 I C -0.258 175.758 176.117 -0.169 0.000 1.050 303 I CA -0.172 61.023 61.300 -0.174 0.000 1.245 303 I CB 0.857 38.562 38.000 -0.492 0.000 1.405 303 I HN 0.562 nan 8.210 nan 0.000 0.478 304 C N 8.779 128.031 119.300 -0.081 0.000 2.251 304 C HA 0.684 -2.462 4.460 -12.677 0.000 0.323 304 C C 0.271 175.252 174.990 -0.016 0.000 1.241 304 C CA -0.416 58.577 59.018 -0.041 0.000 1.601 304 C CB -0.321 27.414 27.740 -0.008 0.000 2.251 304 C HN 0.619 nan 8.230 nan 0.000 0.488 305 V N 4.878 124.776 119.914 -0.026 0.000 2.850 305 V HA 0.755 -2.731 4.120 -12.677 0.000 0.315 305 V C 0.106 176.255 176.094 0.093 0.000 1.064 305 V CA -0.444 61.844 62.300 -0.021 0.000 0.979 305 V CB 1.646 33.425 31.823 -0.074 0.000 1.039 305 V HN 0.863 nan 8.190 nan 0.000 0.452 306 F N 1.136 121.093 119.950 0.013 0.000 2.680 306 F HA 0.561 -2.518 4.527 -12.676 0.000 0.290 306 F C 0.215 176.028 175.800 0.022 0.000 1.114 306 F CA -0.427 57.582 58.000 0.016 0.000 1.333 306 F CB -0.086 38.923 39.000 0.015 0.000 1.091 306 F HN 0.276 nan 8.300 nan 0.000 0.606 307 L N 2.201 123.276 121.223 -0.247 0.000 2.305 307 L HA 0.267 -2.998 4.340 -12.677 0.000 0.281 307 L C 1.233 178.076 176.870 -0.045 0.000 1.085 307 L CA -0.315 54.449 54.840 -0.127 0.000 0.813 307 L CB 1.351 43.261 42.059 -0.249 0.000 1.157 307 L HN 0.156 nan 8.230 nan 0.000 0.436 308 E N 1.163 121.366 120.200 0.005 0.000 2.160 308 E HA -0.266 -3.522 4.350 -12.677 0.000 0.195 308 E C 2.085 178.687 176.600 0.004 0.000 0.991 308 E CA 1.496 57.904 56.400 0.015 0.000 0.810 308 E CB 0.065 29.779 29.700 0.024 0.000 0.742 308 E HN 0.513 nan 8.360 nan 0.000 0.466 309 K N 1.352 121.744 120.400 -0.014 0.000 2.032 309 K HA -0.205 -3.491 4.320 -12.677 0.000 0.209 309 K C 1.517 178.110 176.600 -0.012 0.000 1.048 309 K CA 1.991 58.267 56.287 -0.019 0.000 0.927 309 K CB -0.632 31.847 32.500 -0.035 0.000 0.712 309 K HN 0.194 nan 8.250 nan 0.000 0.441 310 D N 0.133 120.521 120.400 -0.020 0.000 2.144 310 D HA -0.119 -3.085 4.640 -12.677 0.000 0.200 310 D C 2.116 178.495 176.300 0.133 0.000 0.978 310 D CA 1.531 55.559 54.000 0.046 0.000 0.833 310 D CB -0.357 40.449 40.800 0.011 0.000 0.961 310 D HN 0.690 nan 8.370 nan 0.000 0.470 311 E N 0.639 120.878 120.200 0.065 0.000 2.058 311 E HA -0.204 -3.460 4.350 -12.677 0.000 0.194 311 E C 1.338 177.990 176.600 0.087 0.000 0.997 311 E CA 1.297 57.742 56.400 0.074 0.000 0.801 311 E CB 0.198 29.924 29.700 0.044 0.000 0.746 311 E HN 0.096 nan 8.360 nan 0.000 0.450 312 D N 0.285 120.718 120.400 0.055 0.000 2.117 312 D HA -0.153 -3.119 4.640 -12.677 0.000 0.197 312 D C 2.043 178.361 176.300 0.030 0.000 0.987 312 D CA 0.923 54.948 54.000 0.042 0.000 0.829 312 D CB -0.258 40.557 40.800 0.024 0.000 0.961 312 D HN 0.291 nan 8.370 nan 0.000 0.460 313 I N -0.103 120.470 120.570 0.006 0.000 2.127 313 I HA -0.318 -3.754 4.170 -12.677 0.000 0.241 313 I C 2.156 178.218 176.117 -0.091 0.000 1.075 313 I CA 1.159 62.418 61.300 -0.068 0.000 1.334 313 I CB -0.271 37.643 38.000 -0.145 0.000 1.040 313 I HN 0.005 nan 8.210 nan 0.000 0.405 314 Y N 0.268 120.526 120.300 -0.070 0.000 2.181 314 Y HA -0.266 -3.320 4.550 -12.673 0.000 0.288 314 Y C 2.726 178.554 175.900 -0.120 0.000 1.146 314 Y CA 1.513 59.548 58.100 -0.108 0.000 1.164 314 Y CB -0.348 38.035 38.460 -0.128 0.000 0.982 314 Y HN 0.044 nan 8.280 nan 0.000 0.515 315 R N 0.823 121.373 120.500 0.083 0.000 2.096 315 R HA -0.140 -3.406 4.340 -12.677 0.000 0.235 315 R C 2.306 178.646 176.300 0.067 0.000 1.127 315 R CA 1.766 57.902 56.100 0.060 0.000 0.968 315 R CB -0.871 29.497 30.300 0.114 0.000 0.861 315 R HN 0.343 nan 8.270 nan 0.000 0.440 316 S N -0.624 115.106 115.700 0.050 0.000 2.423 316 S HA -0.023 -3.159 4.470 -12.677 0.000 0.231 316 S C 1.698 176.327 174.600 0.049 0.000 1.014 316 S CA 0.526 58.758 58.200 0.052 0.000 0.965 316 S CB -0.077 63.136 63.200 0.023 0.000 0.785 316 S HN 0.230 nan 8.310 nan 0.000 0.495 317 R N 0.290 120.803 120.500 0.021 0.000 2.282 317 R HA 0.438 -2.828 4.340 -12.677 0.000 0.195 317 R C 2.070 178.443 176.300 0.121 0.000 0.909 317 R CA 0.075 56.216 56.100 0.068 0.000 1.039 317 R CB -1.021 29.303 30.300 0.040 0.000 1.015 317 R HN 0.402 nan 8.270 nan 0.000 0.513 318 L N 1.334 122.525 121.223 -0.052 0.000 2.051 318 L HA -0.185 -3.451 4.340 -12.677 0.000 0.214 318 L C -0.729 176.143 176.870 0.004 0.000 1.076 318 L CA 1.998 56.671 54.840 -0.278 0.000 0.758 318 L CB -1.108 40.230 42.059 -1.201 0.000 0.890 318 L HN 0.088 nan 8.230 nan 0.000 0.433 319 P HA -0.166 nan 4.420 nan 0.000 0.222 319 P C 1.050 178.479 177.300 0.214 0.000 1.147 319 P CA 1.297 64.626 63.100 0.382 0.000 0.790 319 P CB 0.008 31.918 31.700 0.349 0.000 0.780 320 H N -1.549 117.540 119.070 0.032 0.000 2.326 320 H HA -0.110 -3.160 4.556 -12.677 0.000 0.301 320 H C 1.399 176.515 175.328 -0.353 0.000 1.081 320 H CA 1.778 57.732 56.048 -0.157 0.000 1.334 320 H CB -0.578 29.010 29.762 -0.290 0.000 1.385 320 H HN 0.089 nan 8.280 nan 0.000 0.504 321 Y N -1.635 118.516 120.300 -0.248 0.000 2.490 321 Y HA 0.136 -2.920 4.550 -12.676 0.000 0.285 321 Y C 0.197 175.674 175.900 -0.706 0.000 1.117 321 Y CA 0.295 57.953 58.100 -0.737 0.000 1.262 321 Y CB 0.474 38.603 38.460 -0.551 0.000 1.043 321 Y HN 0.078 nan 8.280 nan 0.000 0.553 322 F N 0.367 120.325 119.950 0.014 0.000 2.710 322 F HA 0.397 -2.680 4.527 -12.674 0.000 0.345 322 F C -2.685 173.323 175.800 0.346 0.000 1.362 322 F CA -2.792 55.312 58.000 0.173 0.000 1.175 322 F CB 0.641 39.726 39.000 0.141 0.000 1.561 322 F HN -0.241 nan 8.300 nan 0.000 0.593 323 P HA -0.010 nan 4.420 nan 0.000 0.266 323 P C 0.803 178.251 177.300 0.247 0.000 1.195 323 P CA 0.228 63.478 63.100 0.250 0.000 0.768 323 P CB 1.165 32.939 31.700 0.123 0.000 0.838 324 V N -0.534 119.480 119.914 0.166 0.000 3.528 324 V HA 0.695 -2.791 4.120 -12.677 0.000 0.294 324 V C 0.358 176.458 176.094 0.009 0.000 1.404 324 V CA 0.618 62.937 62.300 0.032 0.000 1.065 324 V CB -0.449 31.279 31.823 -0.158 0.000 0.904 324 V HN 0.584 nan 8.190 nan 0.000 0.435 325 A N 0.000 122.842 122.820 0.037 0.000 2.254 325 A HA 0.000 -3.286 4.320 -12.677 0.000 0.244 325 A CA 0.000 52.050 52.037 0.022 0.000 0.836 325 A CB 0.000 19.005 19.000 0.008 0.000 0.831 325 A HN 0.000 nan 8.150 nan 0.000 0.486