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 1ojt_1_A DATA FIRST_RESID 117 DATA SEQUENCE GSADAEYDVV VLGGGPGGYS AAFAAADEGL KVAIVERYKT LGGVcLNVGc DATA SEQUENCE IPSKALLHNA AVIDEVRHLA ANGIKYPEPE LDIDMLRAYK DGVVSRLTGG DATA SEQUENCE LAGMAKSRKV DVIQGDGQFL DPHHLEVSLT AGDAYEQAAP TGEKKIVAFK DATA SEQUENCE NCIIAAGSRV TKLPFIPEDP RIIDSSGALA LKEVPGKLLI IGGGIIGLEM DATA SEQUENCE GTVYSTLGSR LDVVEMMDGL MQGADRDLVK VWQKQNEYRF DNIMVNTKTV DATA SEQUENCE AVEPKEDGVY VTFEGANAPK EPQRYDAVLV AAGRAPNGKL ISAEKAGVAV DATA SEQUENCE TDRGFIEVDK QMRTNVPHIY AIGDIVGQPM LAHKAVHEGH VAAENCAGHK DATA SEQUENCE AYFDARVIPG VAYTSPEVAW VGETELSAKA SARKITKANF PWAASGRAIA DATA SEQUENCE NGCDKPFTKL IFDAETGRII GGGIVGPNGG DMIGEVCLAI EMGCDAADIG DATA SEQUENCE KTIHPHPTLG ESIGMAAEVA LGTCTDLPPQ KK 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 117 G HA2 0.000 nan 3.960 nan 0.000 0.244 117 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 117 G C 0.000 174.893 174.900 -0.012 0.000 0.946 117 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 118 S N 0.647 116.342 115.700 -0.009 0.000 7.341 118 S HA 0.555 5.025 4.470 0.000 0.000 0.045 118 S C -0.425 174.175 174.600 -0.001 0.000 1.523 118 S CA 1.355 59.551 58.200 -0.006 0.000 0.959 118 S CB -0.705 62.490 63.200 -0.008 0.000 0.929 118 S HN 2.507 nan 8.310 nan 0.000 0.540 119 A N 1.766 124.586 122.820 0.000 0.000 2.684 119 A HA 0.689 5.009 4.320 0.000 0.000 0.289 119 A C -1.497 176.096 177.584 0.016 0.000 1.139 119 A CA -0.215 51.829 52.037 0.011 0.000 0.793 119 A CB 0.872 19.880 19.000 0.014 0.000 1.334 119 A HN 0.441 nan 8.150 nan 0.000 0.408 120 D N 0.757 121.169 120.400 0.020 0.000 2.753 120 D HA 0.744 5.384 4.640 0.000 0.000 0.224 120 D C -0.983 175.336 176.300 0.032 0.000 1.213 120 D CA 0.118 54.135 54.000 0.029 0.000 0.833 120 D CB 2.524 43.326 40.800 0.004 0.000 1.607 120 D HN 0.916 nan 8.370 nan 0.000 0.463 121 A N 1.939 124.796 122.820 0.060 0.000 2.547 121 A HA 0.540 4.860 4.320 0.000 0.000 0.297 121 A C -1.241 176.329 177.584 -0.022 0.000 1.056 121 A CA -0.662 51.367 52.037 -0.013 0.000 0.688 121 A CB 2.018 21.050 19.000 0.053 0.000 1.282 121 A HN 0.440 nan 8.150 nan 0.000 0.400 122 E N 0.729 120.798 120.200 -0.218 0.000 2.171 122 E HA 0.717 5.067 4.350 0.000 0.000 0.271 122 E C -1.869 174.519 176.600 -0.353 0.000 0.916 122 E CA -0.136 56.175 56.400 -0.148 0.000 0.774 122 E CB 0.819 30.462 29.700 -0.095 0.000 1.128 122 E HN 0.492 nan 8.360 nan 0.000 0.403 123 Y N 2.077 122.446 120.300 0.115 0.000 2.562 123 Y HA 0.233 4.784 4.550 0.000 0.000 0.345 123 Y C 0.629 176.618 175.900 0.148 0.000 1.045 123 Y CA -0.981 57.189 58.100 0.117 0.000 1.028 123 Y CB 1.770 40.302 38.460 0.121 0.000 1.297 123 Y HN 0.494 nan 8.280 nan 0.000 0.463 124 D N 0.529 121.102 120.400 0.288 0.000 2.078 124 D HA -0.039 4.601 4.640 0.000 0.000 0.193 124 D C -0.129 176.307 176.300 0.226 0.000 0.990 124 D CA 1.807 55.933 54.000 0.210 0.000 0.827 124 D CB 0.217 41.108 40.800 0.151 0.000 0.975 124 D HN 0.162 nan 8.370 nan 0.000 0.451 125 V N 0.391 120.421 119.914 0.194 0.000 2.709 125 V HA 0.459 4.579 4.120 0.000 0.000 0.308 125 V C -0.236 175.876 176.094 0.029 0.000 1.062 125 V CA -0.892 61.471 62.300 0.105 0.000 0.901 125 V CB 2.781 34.630 31.823 0.042 0.000 1.003 125 V HN -0.249 nan 8.190 nan 0.000 0.425 126 V N 4.471 124.357 119.914 -0.048 0.000 2.443 126 V HA 0.469 4.589 4.120 0.000 0.000 0.293 126 V C -0.355 175.627 176.094 -0.188 0.000 1.021 126 V CA -0.567 61.647 62.300 -0.143 0.000 0.848 126 V CB 2.021 33.816 31.823 -0.046 0.000 0.998 126 V HN 0.807 nan 8.190 nan 0.000 0.424 127 V N 7.605 127.421 119.914 -0.163 0.000 2.370 127 V HA 0.596 4.716 4.120 0.000 0.000 0.279 127 V C -0.445 175.560 176.094 -0.149 0.000 1.029 127 V CA -0.569 61.645 62.300 -0.143 0.000 0.870 127 V CB 1.444 33.198 31.823 -0.115 0.000 0.984 127 V HN 0.746 nan 8.190 nan 0.000 0.451 128 L N 8.029 129.155 121.223 -0.161 0.000 2.356 128 L HA 0.850 5.190 4.340 0.000 0.000 0.282 128 L C 0.402 177.194 176.870 -0.130 0.000 1.132 128 L CA 1.242 55.979 54.840 -0.172 0.000 0.923 128 L CB -0.324 41.599 42.059 -0.227 0.000 1.278 128 L HN 1.323 nan 8.230 nan 0.000 0.436 129 G N 2.565 111.297 108.800 -0.113 0.000 2.653 129 G HA2 0.256 4.216 3.960 0.000 0.000 0.656 129 G HA3 0.256 4.216 3.960 0.000 0.000 0.656 129 G C -0.054 174.818 174.900 -0.046 0.000 1.419 129 G CA -0.497 44.556 45.100 -0.078 0.000 0.862 129 G HN 0.870 nan 8.290 nan 0.000 0.639 130 G N 0.193 108.992 108.800 -0.002 0.000 3.774 130 G HA2 0.656 4.616 3.960 0.000 0.000 0.287 130 G HA3 0.656 4.616 3.960 0.000 0.000 0.287 130 G C 0.987 175.949 174.900 0.103 0.000 1.030 130 G CA 1.059 46.179 45.100 0.034 0.000 0.824 130 G HN 1.367 nan 8.290 nan 0.000 0.518 131 G N 0.947 109.795 108.800 0.080 0.000 2.527 131 G HA2 0.309 4.269 3.960 0.000 0.000 0.279 131 G HA3 0.309 4.269 3.960 0.000 0.000 0.279 131 G C -0.773 174.219 174.900 0.153 0.000 1.374 131 G CA -0.474 44.685 45.100 0.097 0.000 1.053 131 G HN 0.020 nan 8.290 nan 0.000 0.539 132 P HA -0.060 nan 4.420 nan 0.000 0.215 132 P C 1.994 179.098 177.300 -0.327 0.000 1.153 132 P CA 1.739 64.790 63.100 -0.083 0.000 0.853 132 P CB -0.115 31.559 31.700 -0.043 0.000 0.788 133 G N 0.070 108.760 108.800 -0.184 0.000 2.666 133 G HA2 -0.233 3.727 3.960 0.000 0.000 0.215 133 G HA3 -0.233 3.727 3.960 0.000 0.000 0.215 133 G C 1.871 176.608 174.900 -0.271 0.000 1.294 133 G CA 1.150 46.127 45.100 -0.206 0.000 0.811 133 G HN 0.326 nan 8.290 nan 0.000 0.594 134 G N 0.558 109.247 108.800 -0.186 0.000 2.574 134 G HA2 -0.348 3.613 3.960 0.000 0.000 0.220 134 G HA3 -0.348 3.613 3.960 0.000 0.000 0.220 134 G C 1.757 176.523 174.900 -0.223 0.000 1.173 134 G CA 1.777 46.778 45.100 -0.165 0.000 0.772 134 G HN 0.768 nan 8.290 nan 0.000 0.585 135 Y N 0.792 120.898 120.300 -0.323 0.000 2.516 135 Y HA 0.251 4.801 4.550 0.000 0.000 0.291 135 Y C 2.610 178.057 175.900 -0.754 0.000 1.131 135 Y CA 0.814 58.545 58.100 -0.615 0.000 1.281 135 Y CB -0.352 37.723 38.460 -0.642 0.000 1.013 135 Y HN 0.151 nan 8.280 nan 0.000 0.554 136 S N 1.085 116.124 115.700 -1.102 0.000 2.345 136 S HA -0.044 4.426 4.470 0.000 0.000 0.219 136 S C 2.412 176.707 174.600 -0.509 0.000 1.031 136 S CA 1.023 58.745 58.200 -0.796 0.000 0.984 136 S CB -0.876 61.969 63.200 -0.592 0.000 0.874 136 S HN 0.676 nan 8.310 nan 0.000 0.451 137 A N 2.181 124.771 122.820 -0.385 0.000 1.859 137 A HA -0.067 4.253 4.320 0.000 0.000 0.217 137 A C 2.403 179.870 177.584 -0.195 0.000 1.198 137 A CA 2.126 53.998 52.037 -0.274 0.000 0.629 137 A CB -1.452 17.422 19.000 -0.211 0.000 0.830 137 A HN 0.533 nan 8.150 nan 0.000 0.446 138 A N -1.031 121.701 122.820 -0.147 0.000 1.873 138 A HA -0.114 4.206 4.320 0.000 0.000 0.218 138 A C 1.924 179.613 177.584 0.175 0.000 1.193 138 A CA 1.961 54.002 52.037 0.006 0.000 0.629 138 A CB -0.859 18.169 19.000 0.046 0.000 0.826 138 A HN 0.492 nan 8.150 nan 0.000 0.447 139 F N -0.118 119.780 119.950 -0.087 0.000 2.365 139 F HA 0.045 4.572 4.527 0.000 0.000 0.300 139 F C 2.700 178.424 175.800 -0.127 0.000 1.090 139 F CA 0.006 57.966 58.000 -0.068 0.000 1.408 139 F CB -1.257 37.736 39.000 -0.013 0.000 1.060 139 F HN 0.306 nan 8.300 nan 0.000 0.534 140 A N 0.304 123.100 122.820 -0.040 0.000 1.841 140 A HA 0.027 4.347 4.320 0.000 0.000 0.214 140 A C 2.539 180.074 177.584 -0.081 0.000 1.195 140 A CA 1.743 53.687 52.037 -0.156 0.000 0.611 140 A CB -1.262 17.516 19.000 -0.371 0.000 0.835 140 A HN 0.242 nan 8.150 nan 0.000 0.443 141 A N 0.032 122.803 122.820 -0.083 0.000 1.892 141 A HA 0.040 4.360 4.320 0.000 0.000 0.218 141 A C 2.540 180.110 177.584 -0.023 0.000 1.188 141 A CA 2.635 54.635 52.037 -0.063 0.000 0.631 141 A CB -1.222 17.746 19.000 -0.053 0.000 0.822 141 A HN 1.179 nan 8.150 nan 0.000 0.447 142 A N -0.266 122.558 122.820 0.006 0.000 1.892 142 A HA -0.251 4.069 4.320 0.000 0.000 0.218 142 A C 1.829 179.412 177.584 -0.001 0.000 1.188 142 A CA 2.160 54.206 52.037 0.015 0.000 0.631 142 A CB -0.782 18.233 19.000 0.026 0.000 0.822 142 A HN 0.461 nan 8.150 nan 0.000 0.447 143 D N -0.187 120.211 120.400 -0.003 0.000 2.182 143 D HA -0.099 4.541 4.640 0.000 0.000 0.201 143 D C 1.496 177.799 176.300 0.005 0.000 0.986 143 D CA 0.980 54.979 54.000 -0.002 0.000 0.847 143 D CB -0.185 40.616 40.800 0.002 0.000 0.942 143 D HN 0.396 nan 8.370 nan 0.000 0.467 144 E N -0.408 119.788 120.200 -0.007 0.000 2.526 144 E HA 0.064 4.414 4.350 0.000 0.000 0.198 144 E C 1.471 178.072 176.600 0.002 0.000 1.091 144 E CA 0.614 57.010 56.400 -0.007 0.000 0.880 144 E CB -0.075 29.580 29.700 -0.074 0.000 0.873 144 E HN 0.365 nan 8.360 nan 0.000 0.527 145 G N 0.469 109.274 108.800 0.008 0.000 2.176 145 G HA2 -0.263 3.697 3.960 0.000 0.000 0.253 145 G HA3 -0.263 3.697 3.960 0.000 0.000 0.253 145 G C 0.111 175.023 174.900 0.020 0.000 0.979 145 G CA 0.049 45.159 45.100 0.015 0.000 0.641 145 G HN 0.170 nan 8.290 nan 0.000 0.530 146 L N 0.590 121.823 121.223 0.017 0.000 2.417 146 L HA 0.485 4.825 4.340 0.000 0.000 0.268 146 L C 0.899 177.810 176.870 0.067 0.000 1.158 146 L CA -0.374 54.488 54.840 0.037 0.000 0.819 146 L CB 1.213 43.289 42.059 0.028 0.000 1.112 146 L HN 0.250 nan 8.230 nan 0.000 0.458 147 K N 2.207 122.671 120.400 0.106 0.000 2.267 147 K HA 0.518 4.838 4.320 0.000 0.000 0.282 147 K C -1.264 175.490 176.600 0.256 0.000 1.078 147 K CA -0.305 56.086 56.287 0.173 0.000 0.903 147 K CB 0.505 33.104 32.500 0.165 0.000 1.111 147 K HN 0.408 nan 8.250 nan 0.000 0.475 148 V N 2.132 122.155 119.914 0.181 0.000 2.960 148 V HA 0.802 4.923 4.120 0.000 0.000 0.315 148 V C -0.592 175.372 176.094 -0.217 0.000 1.087 148 V CA -1.083 61.236 62.300 0.031 0.000 0.982 148 V CB 1.702 33.534 31.823 0.015 0.000 1.039 148 V HN 0.884 nan 8.190 nan 0.000 0.437 149 A N 2.861 125.408 122.820 -0.454 0.000 2.449 149 A HA 0.893 5.213 4.320 0.000 0.000 0.302 149 A C -1.140 176.270 177.584 -0.290 0.000 1.048 149 A CA -0.541 51.142 52.037 -0.590 0.000 0.708 149 A CB 1.291 19.449 19.000 -1.403 0.000 1.274 149 A HN 0.720 nan 8.150 nan 0.000 0.410 150 I N 1.947 122.418 120.570 -0.164 0.000 2.354 150 I HA 0.395 4.565 4.170 0.000 0.000 0.292 150 I C -0.704 175.348 176.117 -0.108 0.000 0.989 150 I CA -0.925 60.315 61.300 -0.100 0.000 1.188 150 I CB 1.789 39.776 38.000 -0.022 0.000 1.342 150 I HN 0.260 nan 8.210 nan 0.000 0.457 151 V N 5.391 125.232 119.914 -0.121 0.000 2.328 151 V HA 0.312 4.432 4.120 0.000 0.000 0.278 151 V C -0.235 175.787 176.094 -0.119 0.000 1.021 151 V CA -0.321 61.909 62.300 -0.117 0.000 0.838 151 V CB 1.244 32.987 31.823 -0.133 0.000 0.999 151 V HN 0.654 nan 8.190 nan 0.000 0.447 152 E N 4.310 124.445 120.200 -0.109 0.000 2.218 152 E HA 0.371 4.721 4.350 0.000 0.000 0.263 152 E C 0.920 177.407 176.600 -0.188 0.000 0.879 152 E CA -0.751 55.573 56.400 -0.127 0.000 0.762 152 E CB 1.311 30.982 29.700 -0.049 0.000 1.166 152 E HN 0.584 nan 8.360 nan 0.000 0.415 153 R N 2.664 122.957 120.500 -0.344 0.000 2.316 153 R HA 0.036 4.376 4.340 0.000 0.000 0.202 153 R C -0.300 175.715 176.300 -0.475 0.000 1.029 153 R CA 0.683 56.517 56.100 -0.442 0.000 1.018 153 R CB -0.146 29.788 30.300 -0.609 0.000 0.888 153 R HN 0.278 nan 8.270 nan 0.000 0.471 154 Y N 0.931 121.152 120.300 -0.132 0.000 2.730 154 Y HA 0.260 4.810 4.550 0.000 0.000 0.325 154 Y C 1.168 177.036 175.900 -0.052 0.000 1.132 154 Y CA -1.918 56.094 58.100 -0.147 0.000 1.206 154 Y CB 1.049 39.326 38.460 -0.304 0.000 1.390 154 Y HN -0.186 nan 8.280 nan 0.000 0.555 155 K N -0.738 119.764 120.400 0.169 0.000 2.361 155 K HA 0.149 4.470 4.320 0.000 0.000 0.194 155 K C -0.407 176.251 176.600 0.096 0.000 1.032 155 K CA 0.401 56.743 56.287 0.092 0.000 1.048 155 K CB -0.018 32.519 32.500 0.061 0.000 0.842 155 K HN 0.602 nan 8.250 nan 0.000 0.526 156 T N 0.075 114.726 114.554 0.162 0.000 2.829 156 T HA 0.454 4.804 4.350 0.000 0.000 0.282 156 T C 0.176 174.958 174.700 0.135 0.000 0.990 156 T CA -1.005 61.170 62.100 0.126 0.000 1.028 156 T CB 1.612 70.554 68.868 0.123 0.000 0.951 156 T HN 0.035 nan 8.240 nan 0.000 0.460 157 L N 1.774 123.012 121.223 0.026 0.000 2.479 157 L HA 0.610 4.950 4.340 0.000 0.000 0.249 157 L C 1.668 178.472 176.870 -0.111 0.000 1.178 157 L CA 0.103 54.924 54.840 -0.033 0.000 0.811 157 L CB 0.542 42.529 42.059 -0.120 0.000 1.187 157 L HN 1.089 nan 8.230 nan 0.000 0.480 158 G N -0.533 108.188 108.800 -0.131 0.000 2.278 158 G HA2 -0.031 3.929 3.960 0.000 0.000 0.210 158 G HA3 -0.031 3.929 3.960 0.000 0.000 0.210 158 G C 0.617 175.492 174.900 -0.043 0.000 1.000 158 G CA -0.081 44.934 45.100 -0.142 0.000 0.635 158 G HN 1.394 nan 8.290 nan 0.000 0.495 159 G N -0.935 107.874 108.800 0.014 0.000 2.598 159 G HA2 -0.058 3.902 3.960 0.000 0.000 0.269 159 G HA3 -0.058 3.902 3.960 0.000 0.000 0.269 159 G C 1.204 175.970 174.900 -0.224 0.000 1.289 159 G CA 1.357 46.497 45.100 0.067 0.000 0.926 159 G HN 1.319 nan 8.290 nan 0.000 0.567 160 V N 0.166 120.036 119.914 -0.074 0.000 2.255 160 V HA -0.297 3.823 4.120 0.000 0.000 0.247 160 V C 3.228 179.206 176.094 -0.194 0.000 1.051 160 V CA 3.223 65.434 62.300 -0.149 0.000 1.018 160 V CB -1.346 30.483 31.823 0.010 0.000 0.641 160 V HN 1.236 nan 8.190 nan 0.000 0.445 161 c N 0.026 118.560 118.600 -0.109 0.000 2.349 161 c HA -0.230 4.340 4.570 0.000 0.000 0.274 161 c C 2.654 176.660 174.090 -0.141 0.000 1.178 161 c CA 2.012 58.282 56.329 -0.099 0.000 1.769 161 c CB -1.097 41.380 42.510 -0.055 0.000 2.047 161 c HN 0.611 nan 8.230 nan 0.000 0.448 162 L N 1.725 122.851 121.223 -0.162 0.000 2.072 162 L HA 0.022 4.362 4.340 0.000 0.000 0.205 162 L C 2.187 178.919 176.870 -0.230 0.000 1.079 162 L CA 2.124 56.859 54.840 -0.175 0.000 0.752 162 L CB -1.279 40.682 42.059 -0.164 0.000 0.906 162 L HN 0.455 nan 8.230 nan 0.000 0.436 163 N N -0.412 118.070 118.700 -0.362 0.000 2.305 163 N HA 0.021 4.761 4.740 0.000 0.000 0.179 163 N C 0.779 176.065 175.510 -0.373 0.000 1.019 163 N CA 1.676 54.448 53.050 -0.464 0.000 0.869 163 N CB 0.486 38.329 38.487 -1.074 0.000 1.000 163 N HN 0.390 nan 8.380 nan 0.000 0.431 164 V N -2.808 116.898 119.914 -0.346 0.000 2.872 164 V HA 0.680 4.800 4.120 0.000 0.000 0.367 164 V C 0.429 176.462 176.094 -0.101 0.000 1.343 164 V CA -0.344 61.861 62.300 -0.159 0.000 1.219 164 V CB 0.568 32.341 31.823 -0.084 0.000 1.308 164 V HN 0.210 nan 8.190 nan 0.000 0.610 165 G N -0.644 108.085 108.800 -0.118 0.000 3.535 165 G HA2 0.164 4.124 3.960 0.000 0.000 0.169 165 G HA3 0.164 4.124 3.960 0.000 0.000 0.169 165 G C 0.853 175.705 174.900 -0.080 0.000 1.241 165 G CA 0.744 45.798 45.100 -0.077 0.000 1.334 165 G HN 0.195 nan 8.290 nan 0.000 0.717 166 c N 0.732 119.280 118.600 -0.087 0.000 2.299 166 c HA -0.168 4.402 4.570 0.000 0.000 0.274 166 c C 2.791 176.802 174.090 -0.133 0.000 1.152 166 c CA 1.507 57.770 56.329 -0.111 0.000 1.787 166 c CB -1.444 41.003 42.510 -0.106 0.000 1.958 166 c HN 0.469 nan 8.230 nan 0.000 0.424 167 I N 1.937 122.430 120.570 -0.128 0.000 2.163 167 I HA -0.143 4.027 4.170 0.000 0.000 0.243 167 I C -0.112 175.930 176.117 -0.124 0.000 1.085 167 I CA 2.084 63.305 61.300 -0.132 0.000 1.347 167 I CB -1.447 36.474 38.000 -0.131 0.000 1.044 167 I HN 0.365 nan 8.210 nan 0.000 0.408 168 P HA -0.128 nan 4.420 nan 0.000 0.216 168 P C 1.797 179.066 177.300 -0.052 0.000 1.153 168 P CA 2.028 65.066 63.100 -0.104 0.000 0.844 168 P CB -0.228 31.413 31.700 -0.099 0.000 0.787 169 S N 0.450 116.123 115.700 -0.044 0.000 2.359 169 S HA -0.182 4.288 4.470 0.000 0.000 0.224 169 S C 2.086 176.688 174.600 0.004 0.000 1.035 169 S CA 1.455 59.652 58.200 -0.005 0.000 1.018 169 S CB -1.104 62.098 63.200 0.004 0.000 0.876 169 S HN 0.003 nan 8.310 nan 0.000 0.448 170 K N 1.676 122.048 120.400 -0.048 0.000 2.217 170 K HA 0.315 4.635 4.320 0.000 0.000 0.202 170 K C 2.287 178.916 176.600 0.048 0.000 1.051 170 K CA 0.943 57.206 56.287 -0.040 0.000 0.952 170 K CB -0.704 31.684 32.500 -0.187 0.000 0.736 170 K HN 0.510 nan 8.250 nan 0.000 0.453 171 A N 0.153 123.002 122.820 0.049 0.000 1.930 171 A HA -0.119 4.201 4.320 0.000 0.000 0.217 171 A C 1.858 179.642 177.584 0.334 0.000 1.175 171 A CA 1.148 53.296 52.037 0.185 0.000 0.627 171 A CB -0.399 18.577 19.000 -0.040 0.000 0.815 171 A HN 0.146 nan 8.150 nan 0.000 0.443 172 L N -0.924 120.411 121.223 0.188 0.000 2.044 172 L HA -0.046 4.294 4.340 0.000 0.000 0.205 172 L C 2.250 179.180 176.870 0.100 0.000 1.075 172 L CA 1.195 56.116 54.840 0.135 0.000 0.747 172 L CB -0.884 41.206 42.059 0.051 0.000 0.903 172 L HN 0.249 nan 8.230 nan 0.000 0.435 173 L N -0.829 120.459 121.223 0.108 0.000 2.191 173 L HA -0.240 4.100 4.340 0.000 0.000 0.212 173 L C 2.555 179.510 176.870 0.142 0.000 1.103 173 L CA 1.637 56.547 54.840 0.118 0.000 0.769 173 L CB -1.237 40.906 42.059 0.141 0.000 0.908 173 L HN 0.486 nan 8.230 nan 0.000 0.438 174 H N -1.087 118.025 119.070 0.070 0.000 2.436 174 H HA -0.057 4.499 4.556 0.000 0.000 0.294 174 H C 1.742 177.078 175.328 0.012 0.000 1.048 174 H CA 1.328 57.411 56.048 0.057 0.000 1.353 174 H CB 0.498 30.302 29.762 0.070 0.000 1.414 174 H HN 0.369 nan 8.280 nan 0.000 0.536 175 N N 0.457 119.136 118.700 -0.035 0.000 2.135 175 N HA -0.055 4.685 4.740 0.000 0.000 0.186 175 N C 2.196 177.615 175.510 -0.153 0.000 1.027 175 N CA 1.328 54.281 53.050 -0.161 0.000 0.849 175 N CB -0.214 38.189 38.487 -0.141 0.000 1.002 175 N HN 0.308 nan 8.380 nan 0.000 0.425 176 A N 1.129 123.901 122.820 -0.080 0.000 1.873 176 A HA -0.175 4.145 4.320 0.000 0.000 0.218 176 A C 2.309 179.852 177.584 -0.069 0.000 1.193 176 A CA 2.183 54.182 52.037 -0.065 0.000 0.629 176 A CB -1.369 17.618 19.000 -0.022 0.000 0.826 176 A HN 0.341 nan 8.150 nan 0.000 0.447 177 A N -0.669 122.116 122.820 -0.058 0.000 1.892 177 A HA -0.103 4.217 4.320 0.000 0.000 0.218 177 A C 2.243 179.766 177.584 -0.102 0.000 1.188 177 A CA 2.263 54.275 52.037 -0.041 0.000 0.631 177 A CB -1.179 17.815 19.000 -0.010 0.000 0.822 177 A HN 0.610 nan 8.150 nan 0.000 0.447 178 V N 1.395 121.178 119.914 -0.220 0.000 2.407 178 V HA -0.275 3.845 4.120 0.000 0.000 0.248 178 V C 2.513 178.506 176.094 -0.169 0.000 1.055 178 V CA 1.821 63.997 62.300 -0.207 0.000 1.049 178 V CB -1.104 30.553 31.823 -0.277 0.000 0.662 178 V HN 0.783 nan 8.190 nan 0.000 0.455 179 I N -0.934 119.540 120.570 -0.161 0.000 2.353 179 I HA -0.150 4.020 4.170 0.000 0.000 0.248 179 I C 2.039 178.075 176.117 -0.135 0.000 1.119 179 I CA 1.961 63.169 61.300 -0.154 0.000 1.417 179 I CB -0.804 37.114 38.000 -0.137 0.000 1.078 179 I HN 0.187 nan 8.210 nan 0.000 0.421 180 D N 1.484 121.826 120.400 -0.098 0.000 2.178 180 D HA -0.179 4.461 4.640 0.000 0.000 0.201 180 D C 2.126 178.325 176.300 -0.168 0.000 0.980 180 D CA 1.194 55.122 54.000 -0.120 0.000 0.842 180 D CB -0.174 40.622 40.800 -0.006 0.000 0.948 180 D HN 0.560 nan 8.370 nan 0.000 0.472 181 E N 0.217 120.389 120.200 -0.047 0.000 2.152 181 E HA -0.105 4.246 4.350 0.000 0.000 0.192 181 E C 2.247 178.833 176.600 -0.023 0.000 0.983 181 E CA 0.548 56.977 56.400 0.047 0.000 0.818 181 E CB 0.304 30.042 29.700 0.063 0.000 0.758 181 E HN 0.228 nan 8.360 nan 0.000 0.467 182 V N -0.598 119.251 119.914 -0.109 0.000 2.759 182 V HA -0.171 3.949 4.120 0.000 0.000 0.256 182 V C 2.031 178.085 176.094 -0.066 0.000 1.080 182 V CA 1.142 63.381 62.300 -0.102 0.000 1.101 182 V CB -0.519 31.122 31.823 -0.302 0.000 0.698 182 V HN 0.123 nan 8.190 nan 0.000 0.477 183 R N -0.331 120.057 120.500 -0.187 0.000 2.073 183 R HA -0.105 4.235 4.340 0.000 0.000 0.234 183 R C 2.323 178.507 176.300 -0.193 0.000 1.134 183 R CA 1.925 57.884 56.100 -0.235 0.000 0.952 183 R CB -0.865 29.201 30.300 -0.390 0.000 0.850 183 R HN 0.648 nan 8.270 nan 0.000 0.433 184 H N 0.917 119.984 119.070 -0.005 0.000 2.293 184 H HA -0.055 4.501 4.556 0.000 0.000 0.300 184 H C 2.144 177.485 175.328 0.021 0.000 1.082 184 H CA 0.940 56.988 56.048 0.001 0.000 1.308 184 H CB -0.450 29.313 29.762 0.001 0.000 1.375 184 H HN 0.001 nan 8.280 nan 0.000 0.495 185 L N 1.156 122.472 121.223 0.156 0.000 2.563 185 L HA -0.169 4.171 4.340 0.000 0.000 0.230 185 L C 2.466 179.394 176.870 0.096 0.000 1.162 185 L CA 1.095 56.008 54.840 0.122 0.000 0.812 185 L CB -0.817 41.328 42.059 0.144 0.000 0.935 185 L HN 0.248 nan 8.230 nan 0.000 0.451 186 A N -0.562 122.309 122.820 0.086 0.000 1.858 186 A HA -0.171 4.149 4.320 0.000 0.000 0.216 186 A C 2.491 180.097 177.584 0.037 0.000 1.190 186 A CA 1.629 53.698 52.037 0.054 0.000 0.617 186 A CB -0.889 18.136 19.000 0.042 0.000 0.827 186 A HN 0.393 nan 8.150 nan 0.000 0.443 187 A N 0.180 123.029 122.820 0.049 0.000 2.131 187 A HA -0.184 4.136 4.320 0.000 0.000 0.220 187 A C 1.434 179.037 177.584 0.032 0.000 1.158 187 A CA 1.513 53.572 52.037 0.037 0.000 0.665 187 A CB -0.885 18.141 19.000 0.044 0.000 0.795 187 A HN 0.767 nan 8.150 nan 0.000 0.460 188 N N -0.759 117.965 118.700 0.040 0.000 2.295 188 N HA 0.348 5.088 4.740 0.000 0.000 0.221 188 N C 0.750 176.271 175.510 0.018 0.000 1.129 188 N CA 0.242 53.310 53.050 0.029 0.000 0.836 188 N CB 0.298 38.806 38.487 0.035 0.000 1.040 188 N HN 0.515 nan 8.380 nan 0.000 0.494 189 G N 1.355 110.163 108.800 0.013 0.000 2.176 189 G HA2 -0.284 3.676 3.960 0.000 0.000 0.252 189 G HA3 -0.284 3.676 3.960 0.000 0.000 0.252 189 G C -0.088 174.803 174.900 -0.014 0.000 1.024 189 G CA -0.127 44.971 45.100 -0.003 0.000 0.755 189 G HN 0.364 nan 8.290 nan 0.000 0.507 190 I N 0.239 120.810 120.570 0.002 0.000 2.354 190 I HA 0.387 4.557 4.170 0.000 0.000 0.286 190 I C -0.026 176.065 176.117 -0.043 0.000 1.007 190 I CA -0.629 60.657 61.300 -0.022 0.000 1.167 190 I CB 1.464 39.487 38.000 0.037 0.000 1.320 190 I HN -0.035 nan 8.210 nan 0.000 0.458 191 K N 6.228 126.525 120.400 -0.172 0.000 2.323 191 K HA 0.604 4.924 4.320 0.000 0.000 0.259 191 K C -1.564 174.851 176.600 -0.307 0.000 0.947 191 K CA -0.451 55.749 56.287 -0.146 0.000 0.819 191 K CB 1.585 34.030 32.500 -0.092 0.000 1.109 191 K HN 0.255 nan 8.250 nan 0.000 0.429 192 Y N 1.334 121.622 120.300 -0.020 0.000 2.536 192 Y HA 0.470 5.020 4.550 0.000 0.000 0.347 192 Y C -1.862 174.023 175.900 -0.026 0.000 1.000 192 Y CA -2.277 55.809 58.100 -0.023 0.000 1.051 192 Y CB 0.745 39.188 38.460 -0.028 0.000 1.259 192 Y HN 0.536 nan 8.280 nan 0.000 0.468 193 P HA 0.274 nan 4.420 nan 0.000 0.284 193 P C -0.689 176.650 177.300 0.063 0.000 1.292 193 P CA -0.792 62.353 63.100 0.075 0.000 0.800 193 P CB 0.837 32.566 31.700 0.049 0.000 1.188 194 E N 0.684 120.899 120.200 0.024 0.000 2.438 194 E HA 0.065 4.415 4.350 0.000 0.000 0.261 194 E C -1.762 174.837 176.600 -0.001 0.000 1.103 194 E CA -0.566 55.834 56.400 0.000 0.000 0.959 194 E CB -0.366 29.331 29.700 -0.006 0.000 0.958 194 E HN 0.432 nan 8.360 nan 0.000 0.447 195 P HA 0.192 nan 4.420 nan 0.000 0.279 195 P C -0.806 176.479 177.300 -0.026 0.000 1.252 195 P CA -0.338 62.740 63.100 -0.036 0.000 0.811 195 P CB 0.909 32.562 31.700 -0.078 0.000 1.035 196 E N 0.806 120.994 120.200 -0.021 0.000 2.229 196 E HA 0.264 4.614 4.350 0.000 0.000 0.283 196 E C -0.421 176.162 176.600 -0.028 0.000 1.030 196 E CA -0.541 55.849 56.400 -0.017 0.000 0.836 196 E CB 0.697 30.391 29.700 -0.009 0.000 1.068 196 E HN 0.370 nan 8.360 nan 0.000 0.401 197 L N 3.743 124.950 121.223 -0.026 0.000 2.261 197 L HA 0.160 4.500 4.340 0.000 0.000 0.289 197 L C -0.123 176.733 176.870 -0.023 0.000 1.059 197 L CA -0.345 54.476 54.840 -0.032 0.000 0.816 197 L CB 0.708 42.749 42.059 -0.030 0.000 1.191 197 L HN 0.425 nan 8.230 nan 0.000 0.431 198 D N 4.519 124.906 120.400 -0.023 0.000 2.467 198 D HA 0.073 4.713 4.640 0.000 0.000 0.220 198 D C 1.114 177.409 176.300 -0.009 0.000 1.103 198 D CA -0.482 53.511 54.000 -0.012 0.000 0.886 198 D CB 1.158 41.953 40.800 -0.008 0.000 1.025 198 D HN 0.393 nan 8.370 nan 0.000 0.514 199 I N 1.019 121.586 120.570 -0.006 0.000 2.676 199 I HA -0.093 4.077 4.170 0.000 0.000 0.259 199 I C 1.009 177.133 176.117 0.010 0.000 1.194 199 I CA 1.000 62.298 61.300 -0.002 0.000 1.473 199 I CB -0.541 37.459 38.000 -0.001 0.000 1.096 199 I HN 0.130 nan 8.210 nan 0.000 0.443 200 D N 1.596 122.003 120.400 0.011 0.000 2.117 200 D HA -0.176 4.464 4.640 0.000 0.000 0.197 200 D C 2.217 178.531 176.300 0.023 0.000 0.987 200 D CA 1.751 55.760 54.000 0.016 0.000 0.829 200 D CB -0.093 40.715 40.800 0.013 0.000 0.961 200 D HN 0.467 nan 8.370 nan 0.000 0.460 201 M N -0.210 119.403 119.600 0.021 0.000 2.349 201 M HA -0.037 4.443 4.480 0.000 0.000 0.266 201 M C 2.088 178.425 176.300 0.062 0.000 1.076 201 M CA 0.265 55.586 55.300 0.034 0.000 1.126 201 M CB 0.026 32.637 32.600 0.018 0.000 1.392 201 M HN -0.030 nan 8.290 nan 0.000 0.440 202 L N 0.982 122.230 121.223 0.042 0.000 1.961 202 L HA -0.171 4.169 4.340 0.000 0.000 0.210 202 L C 2.515 179.466 176.870 0.135 0.000 1.072 202 L CA 1.999 56.883 54.840 0.073 0.000 0.749 202 L CB -0.820 41.248 42.059 0.015 0.000 0.889 202 L HN 0.203 nan 8.230 nan 0.000 0.432 203 R N -0.693 119.845 120.500 0.064 0.000 2.133 203 R HA -0.269 4.071 4.340 0.000 0.000 0.245 203 R C 2.061 178.382 176.300 0.034 0.000 1.137 203 R CA 2.147 58.272 56.100 0.041 0.000 0.947 203 R CB -0.589 29.726 30.300 0.024 0.000 0.865 203 R HN 0.567 nan 8.270 nan 0.000 0.437 204 A N -0.503 122.345 122.820 0.046 0.000 2.015 204 A HA -0.169 4.151 4.320 0.000 0.000 0.219 204 A C 1.924 179.537 177.584 0.047 0.000 1.163 204 A CA 1.195 53.251 52.037 0.032 0.000 0.646 204 A CB -0.688 18.332 19.000 0.033 0.000 0.806 204 A HN 0.717 nan 8.150 nan 0.000 0.448 205 Y N 1.185 121.475 120.300 -0.016 0.000 2.200 205 Y HA -0.196 4.354 4.550 0.000 0.000 0.290 205 Y C 2.194 178.083 175.900 -0.018 0.000 1.137 205 Y CA 2.171 60.263 58.100 -0.014 0.000 1.163 205 Y CB -0.294 38.160 38.460 -0.011 0.000 0.988 205 Y HN 0.307 nan 8.280 nan 0.000 0.518 206 K N 0.404 120.609 120.400 -0.324 0.000 1.991 206 K HA -0.236 4.084 4.320 0.000 0.000 0.212 206 K C 1.577 177.996 176.600 -0.301 0.000 1.049 206 K CA 2.230 58.247 56.287 -0.450 0.000 0.932 206 K CB -0.590 31.820 32.500 -0.151 0.000 0.717 206 K HN 0.278 nan 8.250 nan 0.000 0.441 207 D N 0.350 120.657 120.400 -0.154 0.000 2.190 207 D HA -0.145 4.495 4.640 0.000 0.000 0.200 207 D C 1.904 178.127 176.300 -0.128 0.000 0.992 207 D CA 1.532 55.464 54.000 -0.113 0.000 0.854 207 D CB -0.512 40.252 40.800 -0.060 0.000 0.936 207 D HN 0.601 nan 8.370 nan 0.000 0.462 208 G N 0.700 109.412 108.800 -0.147 0.000 2.403 208 G HA2 -0.148 3.812 3.960 0.000 0.000 0.216 208 G HA3 -0.148 3.812 3.960 0.000 0.000 0.216 208 G C 1.857 176.663 174.900 -0.157 0.000 1.154 208 G CA 1.249 46.277 45.100 -0.120 0.000 0.784 208 G HN 0.363 nan 8.290 nan 0.000 0.538 209 V N -0.761 118.989 119.914 -0.274 0.000 2.270 209 V HA -0.127 3.993 4.120 0.000 0.000 0.245 209 V C 2.682 178.677 176.094 -0.166 0.000 1.043 209 V CA 1.582 63.745 62.300 -0.228 0.000 1.014 209 V CB -1.105 30.530 31.823 -0.313 0.000 0.645 209 V HN 0.124 nan 8.190 nan 0.000 0.447 210 V N 2.115 121.918 119.914 -0.186 0.000 2.252 210 V HA -0.287 3.833 4.120 0.000 0.000 0.249 210 V C 3.170 179.196 176.094 -0.113 0.000 1.056 210 V CA 3.010 65.222 62.300 -0.147 0.000 1.022 210 V CB -1.133 30.601 31.823 -0.148 0.000 0.641 210 V HN 0.859 nan 8.190 nan 0.000 0.445 211 S N 0.822 116.464 115.700 -0.095 0.000 2.402 211 S HA -0.276 4.194 4.470 0.000 0.000 0.229 211 S C 2.049 176.612 174.600 -0.062 0.000 1.021 211 S CA 1.606 59.765 58.200 -0.068 0.000 0.974 211 S CB -0.516 62.652 63.200 -0.053 0.000 0.800 211 S HN 0.607 nan 8.310 nan 0.000 0.484 212 R N 1.247 121.707 120.500 -0.067 0.000 2.094 212 R HA 0.008 4.348 4.340 0.000 0.000 0.239 212 R C 2.311 178.578 176.300 -0.055 0.000 1.137 212 R CA 1.849 57.917 56.100 -0.053 0.000 0.943 212 R CB -0.937 29.332 30.300 -0.053 0.000 0.850 212 R HN 0.491 nan 8.270 nan 0.000 0.433 213 L N 0.491 121.672 121.223 -0.071 0.000 1.970 213 L HA -0.202 4.138 4.340 0.000 0.000 0.212 213 L C 2.695 179.513 176.870 -0.087 0.000 1.071 213 L CA 2.278 57.072 54.840 -0.077 0.000 0.751 213 L CB -0.876 41.126 42.059 -0.095 0.000 0.889 213 L HN 0.598 nan 8.230 nan 0.000 0.432 214 T N -3.221 111.278 114.554 -0.092 0.000 2.759 214 T HA -0.140 4.210 4.350 0.000 0.000 0.269 214 T C 1.857 176.521 174.700 -0.059 0.000 1.042 214 T CA 1.076 63.123 62.100 -0.088 0.000 1.140 214 T CB -1.067 67.761 68.868 -0.066 0.000 0.864 214 T HN 0.437 nan 8.240 nan 0.000 0.455 215 G N 1.352 110.124 108.800 -0.047 0.000 2.418 215 G HA2 0.071 4.031 3.960 0.000 0.000 0.217 215 G HA3 0.071 4.031 3.960 0.000 0.000 0.217 215 G C 1.729 176.612 174.900 -0.029 0.000 1.158 215 G CA 0.659 45.740 45.100 -0.031 0.000 0.771 215 G HN 0.658 nan 8.290 nan 0.000 0.545 216 G N 0.621 109.401 108.800 -0.033 0.000 2.402 216 G HA2 -0.086 3.874 3.960 0.000 0.000 0.216 216 G HA3 -0.086 3.874 3.960 0.000 0.000 0.216 216 G C 1.722 176.616 174.900 -0.010 0.000 1.162 216 G CA 0.836 45.923 45.100 -0.021 0.000 0.777 216 G HN 0.312 nan 8.290 nan 0.000 0.539 217 L N 1.545 122.744 121.223 -0.039 0.000 1.971 217 L HA -0.053 4.287 4.340 0.000 0.000 0.215 217 L C 3.343 180.253 176.870 0.068 0.000 1.072 217 L CA 1.961 56.788 54.840 -0.021 0.000 0.758 217 L CB -1.074 40.849 42.059 -0.226 0.000 0.889 217 L HN 0.293 nan 8.230 nan 0.000 0.433 218 A N -0.516 122.310 122.820 0.010 0.000 1.881 218 A HA -0.287 4.033 4.320 0.000 0.000 0.219 218 A C 2.415 180.001 177.584 0.004 0.000 1.215 218 A CA 2.433 54.481 52.037 0.019 0.000 0.648 218 A CB -1.639 17.361 19.000 0.000 0.000 0.832 218 A HN 0.499 nan 8.150 nan 0.000 0.455 219 G N -1.388 107.405 108.800 -0.011 0.000 2.440 219 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 219 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 219 G C 1.659 176.521 174.900 -0.063 0.000 1.154 219 G CA 1.269 46.352 45.100 -0.029 0.000 0.767 219 G HN 0.481 nan 8.290 nan 0.000 0.552 220 M N 0.582 120.144 119.600 -0.062 0.000 2.159 220 M HA -0.004 4.476 4.480 0.000 0.000 0.263 220 M C 3.027 179.068 176.300 -0.432 0.000 1.063 220 M CA 1.265 56.446 55.300 -0.198 0.000 1.110 220 M CB -0.152 32.389 32.600 -0.099 0.000 1.374 220 M HN 0.348 nan 8.290 nan 0.000 0.411 221 A N 0.194 122.854 122.820 -0.267 0.000 1.877 221 A HA -0.199 4.121 4.320 0.000 0.000 0.216 221 A C 2.137 179.631 177.584 -0.150 0.000 1.186 221 A CA 1.737 53.646 52.037 -0.213 0.000 0.620 221 A CB -0.621 18.436 19.000 0.096 0.000 0.822 221 A HN 0.386 nan 8.150 nan 0.000 0.443 222 K N -0.089 120.258 120.400 -0.089 0.000 1.987 222 K HA -0.202 4.118 4.320 0.000 0.000 0.216 222 K C 2.496 179.046 176.600 -0.084 0.000 1.051 222 K CA 1.933 58.184 56.287 -0.060 0.000 0.942 222 K CB -0.343 32.133 32.500 -0.039 0.000 0.722 222 K HN 0.527 nan 8.250 nan 0.000 0.444 223 S N 0.594 116.228 115.700 -0.109 0.000 2.387 223 S HA -0.168 4.302 4.470 0.000 0.000 0.230 223 S C 1.800 176.319 174.600 -0.135 0.000 1.035 223 S CA 1.295 59.429 58.200 -0.110 0.000 1.014 223 S CB -0.210 62.922 63.200 -0.114 0.000 0.836 223 S HN 0.322 nan 8.310 nan 0.000 0.466 224 R N 0.185 120.555 120.500 -0.216 0.000 2.313 224 R HA 0.193 4.533 4.340 0.000 0.000 0.199 224 R C 0.119 176.350 176.300 -0.115 0.000 0.958 224 R CA 0.240 56.214 56.100 -0.211 0.000 1.047 224 R CB -0.025 30.037 30.300 -0.396 0.000 0.955 224 R HN 0.299 nan 8.270 nan 0.000 0.481 225 K N -0.394 119.959 120.400 -0.079 0.000 3.069 225 K HA -0.143 4.177 4.320 0.000 0.000 0.267 225 K C -0.806 175.795 176.600 0.002 0.000 1.082 225 K CA 0.425 56.698 56.287 -0.023 0.000 0.782 225 K CB -1.398 31.099 32.500 -0.004 0.000 1.230 225 K HN -0.022 nan 8.250 nan 0.000 0.488 226 V N 0.992 120.896 119.914 -0.017 0.000 2.686 226 V HA 0.177 4.297 4.120 0.000 0.000 0.295 226 V C 0.477 176.591 176.094 0.033 0.000 1.057 226 V CA -0.574 61.741 62.300 0.025 0.000 1.012 226 V CB 1.537 33.400 31.823 0.066 0.000 1.006 226 V HN 0.128 nan 8.190 nan 0.000 0.477 227 D N 2.564 122.971 120.400 0.013 0.000 2.274 227 D HA 0.361 5.002 4.640 0.000 0.000 0.239 227 D C -0.356 175.935 176.300 -0.015 0.000 1.104 227 D CA -0.084 53.931 54.000 0.024 0.000 0.840 227 D CB 1.806 42.665 40.800 0.099 0.000 1.100 227 D HN 0.223 nan 8.370 nan 0.000 0.477 228 V N 3.747 123.670 119.914 0.014 0.000 2.461 228 V HA 0.263 4.384 4.120 0.000 0.000 0.275 228 V C 0.684 176.773 176.094 -0.008 0.000 1.047 228 V CA -0.496 61.805 62.300 0.003 0.000 0.955 228 V CB 0.875 32.713 31.823 0.025 0.000 0.988 228 V HN 0.384 nan 8.190 nan 0.000 0.471 229 I N 4.412 124.964 120.570 -0.029 0.000 2.330 229 I HA 0.306 4.476 4.170 0.000 0.000 0.289 229 I C 0.262 176.360 176.117 -0.032 0.000 1.001 229 I CA -0.155 61.134 61.300 -0.018 0.000 1.193 229 I CB 1.469 39.457 38.000 -0.019 0.000 1.345 229 I HN 0.668 nan 8.210 nan 0.000 0.461 230 Q N 6.105 125.891 119.800 -0.022 0.000 2.323 230 Q HA 0.586 4.926 4.340 0.000 0.000 0.257 230 Q C -0.422 175.545 176.000 -0.054 0.000 1.022 230 Q CA -0.272 55.509 55.803 -0.037 0.000 0.919 230 Q CB 0.898 29.627 28.738 -0.016 0.000 1.220 230 Q HN 0.880 nan 8.270 nan 0.000 0.427 231 G N 2.829 111.574 108.800 -0.090 0.000 2.411 231 G HA2 0.052 4.012 3.960 0.000 0.000 0.295 231 G HA3 0.052 4.012 3.960 0.000 0.000 0.295 231 G C -1.945 172.875 174.900 -0.133 0.000 1.542 231 G CA -0.806 44.239 45.100 -0.091 0.000 0.814 231 G HN 0.628 nan 8.290 nan 0.000 0.557 232 D N 0.407 120.729 120.400 -0.130 0.000 2.351 232 D HA 0.478 5.118 4.640 0.000 0.000 0.251 232 D C 0.590 176.810 176.300 -0.134 0.000 1.137 232 D CA 0.271 54.178 54.000 -0.154 0.000 0.879 232 D CB 1.481 42.199 40.800 -0.138 0.000 1.181 232 D HN 0.595 nan 8.370 nan 0.000 0.448 233 G N 2.252 110.954 108.800 -0.164 0.000 2.371 233 G HA2 0.455 4.415 3.960 0.000 0.000 0.326 233 G HA3 0.455 4.415 3.960 0.000 0.000 0.326 233 G C -0.827 173.943 174.900 -0.217 0.000 1.127 233 G CA -0.449 44.540 45.100 -0.185 0.000 0.885 233 G HN 0.488 nan 8.290 nan 0.000 0.477 234 Q N 0.180 119.859 119.800 -0.201 0.000 2.331 234 Q HA 0.517 4.857 4.340 0.000 0.000 0.272 234 Q C -1.265 174.642 176.000 -0.155 0.000 1.062 234 Q CA -0.672 55.035 55.803 -0.161 0.000 0.806 234 Q CB 1.866 30.564 28.738 -0.066 0.000 1.312 234 Q HN 0.425 nan 8.270 nan 0.000 0.431 235 F N 3.249 123.230 119.950 0.052 0.000 2.495 235 F HA 0.045 4.572 4.527 0.000 0.000 0.365 235 F C 0.902 176.754 175.800 0.087 0.000 1.090 235 F CA -0.069 57.987 58.000 0.093 0.000 1.235 235 F CB 0.553 39.598 39.000 0.075 0.000 1.119 235 F HN 0.590 nan 8.300 nan 0.000 0.562 236 L N 2.233 123.650 121.223 0.323 0.000 2.130 236 L HA 0.112 4.452 4.340 0.000 0.000 0.200 236 L C 0.063 177.053 176.870 0.201 0.000 1.075 236 L CA 1.497 56.465 54.840 0.214 0.000 0.768 236 L CB -0.648 41.537 42.059 0.210 0.000 0.933 236 L HN 0.783 nan 8.230 nan 0.000 0.451 237 D N -4.227 116.325 120.400 0.254 0.000 2.653 237 D HA 0.228 4.868 4.640 0.000 0.000 0.258 237 D C -2.413 173.983 176.300 0.160 0.000 1.252 237 D CA -1.296 52.814 54.000 0.184 0.000 0.777 237 D CB 0.231 41.142 40.800 0.184 0.000 1.339 237 D HN -0.269 nan 8.370 nan 0.000 0.422 238 P HA -0.215 nan 4.420 nan 0.000 0.224 238 P C 0.029 177.282 177.300 -0.077 0.000 1.138 238 P CA 1.323 64.447 63.100 0.040 0.000 0.780 238 P CB -0.054 31.730 31.700 0.140 0.000 0.755 239 H N -3.638 115.228 119.070 -0.340 0.000 3.182 239 H HA 0.209 4.765 4.556 0.000 0.000 0.254 239 H C -0.170 174.105 175.328 -1.754 0.000 1.197 239 H CA -0.289 55.056 56.048 -1.170 0.000 1.061 239 H CB 0.576 29.905 29.762 -0.723 0.000 1.722 239 H HN 0.304 nan 8.280 nan 0.000 0.662 240 H N 0.336 119.201 119.070 -0.341 0.000 2.759 240 H HA 0.291 4.847 4.556 0.000 0.000 0.354 240 H C -1.095 174.371 175.328 0.231 0.000 1.074 240 H CA -0.721 55.288 56.048 -0.065 0.000 1.226 240 H CB 2.315 32.079 29.762 0.003 0.000 1.648 240 H HN -0.046 nan 8.280 nan 0.000 0.529 241 L N 2.452 123.880 121.223 0.342 0.000 2.282 241 L HA 0.261 4.601 4.340 0.000 0.000 0.288 241 L C 0.096 177.037 176.870 0.117 0.000 1.033 241 L CA -0.368 54.582 54.840 0.184 0.000 0.807 241 L CB 1.324 43.454 42.059 0.118 0.000 1.209 241 L HN 0.701 nan 8.230 nan 0.000 0.423 242 E N 3.700 123.930 120.200 0.050 0.000 2.081 242 E HA 0.353 4.704 4.350 0.000 0.000 0.281 242 E C -1.391 175.205 176.600 -0.007 0.000 0.986 242 E CA -0.543 55.876 56.400 0.033 0.000 0.796 242 E CB 1.001 30.717 29.700 0.026 0.000 1.085 242 E HN 0.401 nan 8.360 nan 0.000 0.398 243 V N 4.621 124.535 119.914 0.000 0.000 2.334 243 V HA 0.107 4.227 4.120 0.000 0.000 0.267 243 V C -0.049 176.028 176.094 -0.028 0.000 1.040 243 V CA -0.566 61.718 62.300 -0.027 0.000 0.866 243 V CB 1.068 32.883 31.823 -0.013 0.000 1.019 243 V HN 0.643 nan 8.190 nan 0.000 0.468 244 S N 7.021 122.697 115.700 -0.040 0.000 2.498 244 S HA 0.336 4.806 4.470 0.000 0.000 0.314 244 S C 0.352 174.929 174.600 -0.038 0.000 1.141 244 S CA -0.431 57.749 58.200 -0.033 0.000 1.087 244 S CB -0.286 62.892 63.200 -0.037 0.000 1.178 244 S HN 0.512 nan 8.310 nan 0.000 0.533 245 L N 2.749 123.957 121.223 -0.026 0.000 2.581 245 L HA -0.009 4.331 4.340 0.000 0.000 0.299 245 L C 0.984 177.837 176.870 -0.028 0.000 1.261 245 L CA 0.541 55.366 54.840 -0.024 0.000 0.866 245 L CB -0.167 41.885 42.059 -0.011 0.000 1.113 245 L HN 0.445 nan 8.230 nan 0.000 0.514 246 T N 1.296 115.833 114.554 -0.029 0.000 2.906 246 T HA 0.752 5.102 4.350 0.000 0.000 0.295 246 T C -0.900 173.795 174.700 -0.008 0.000 1.061 246 T CA -0.388 61.697 62.100 -0.025 0.000 1.000 246 T CB 1.935 70.770 68.868 -0.055 0.000 1.103 246 T HN 0.753 nan 8.240 nan 0.000 0.486 247 A N 1.204 124.025 122.820 0.002 0.000 2.475 247 A HA 1.030 5.351 4.320 0.000 0.000 0.301 247 A C -0.040 177.555 177.584 0.018 0.000 1.059 247 A CA -0.066 51.977 52.037 0.009 0.000 0.710 247 A CB 1.643 20.645 19.000 0.005 0.000 1.288 247 A HN 1.464 nan 8.150 nan 0.000 0.408 248 G N -0.162 108.651 108.800 0.020 0.000 2.356 248 G HA2 0.416 4.376 3.960 0.000 0.000 0.300 248 G HA3 0.416 4.376 3.960 0.000 0.000 0.300 248 G C -0.922 173.991 174.900 0.020 0.000 1.331 248 G CA 0.226 45.337 45.100 0.017 0.000 0.905 248 G HN 0.560 nan 8.290 nan 0.000 0.587 249 D N -0.793 119.611 120.400 0.008 0.000 2.453 249 D HA 0.454 5.094 4.640 0.000 0.000 0.256 249 D C 0.952 177.255 176.300 0.005 0.000 1.152 249 D CA 0.850 54.857 54.000 0.012 0.000 0.818 249 D CB 1.134 41.938 40.800 0.006 0.000 1.259 249 D HN 0.755 nan 8.370 nan 0.000 0.531 250 A N 0.753 123.558 122.820 -0.026 0.000 2.260 250 A HA 0.384 4.704 4.320 0.000 0.000 0.314 250 A C -0.782 176.710 177.584 -0.153 0.000 1.257 250 A CA -0.426 51.580 52.037 -0.052 0.000 0.871 250 A CB -0.046 18.917 19.000 -0.061 0.000 1.166 250 A HN 0.211 nan 8.150 nan 0.000 0.522 251 Y N 2.089 122.253 120.300 -0.228 0.000 2.810 251 Y HA 0.015 4.565 4.550 0.000 0.000 0.332 251 Y C 1.145 176.615 175.900 -0.716 0.000 1.243 251 Y CA 2.267 60.102 58.100 -0.442 0.000 1.537 251 Y CB 0.092 38.416 38.460 -0.227 0.000 1.265 251 Y HN 1.060 nan 8.280 nan 0.000 0.572 252 E N 0.575 119.486 120.200 -2.148 0.000 4.155 252 E HA -0.308 4.042 4.350 0.000 0.000 0.367 252 E C -0.225 175.990 176.600 -0.640 0.000 0.631 252 E CA 0.927 56.494 56.400 -1.389 0.000 1.351 252 E CB -0.722 28.711 29.700 -0.446 0.000 1.759 252 E HN 0.560 nan 8.360 nan 0.000 0.401 253 Q N 0.309 119.822 119.800 -0.478 0.000 2.798 253 Q HA 0.623 4.963 4.340 0.000 0.000 0.250 253 Q C -1.446 174.519 176.000 -0.058 0.000 1.006 253 Q CA 0.237 55.941 55.803 -0.165 0.000 0.759 253 Q CB 1.234 29.916 28.738 -0.094 0.000 1.201 253 Q HN 0.256 nan 8.270 nan 0.000 0.486 254 A N 1.188 124.055 122.820 0.078 0.000 2.374 254 A HA 0.977 5.297 4.320 0.000 0.000 0.317 254 A C -1.242 176.383 177.584 0.067 0.000 1.094 254 A CA -0.252 51.862 52.037 0.129 0.000 0.765 254 A CB 1.644 20.805 19.000 0.267 0.000 1.268 254 A HN 0.543 nan 8.150 nan 0.000 0.438 255 A N 2.409 125.247 122.820 0.030 0.000 2.414 255 A HA 0.884 5.204 4.320 0.000 0.000 0.306 255 A C -3.044 174.539 177.584 -0.003 0.000 1.054 255 A CA -1.897 50.146 52.037 0.010 0.000 0.724 255 A CB 1.237 20.240 19.000 0.005 0.000 1.267 255 A HN 0.537 nan 8.150 nan 0.000 0.418 256 P HA 0.113 nan 4.420 nan 0.000 0.270 256 P C 0.610 177.903 177.300 -0.012 0.000 1.242 256 P CA 0.430 63.520 63.100 -0.017 0.000 0.768 256 P CB 0.671 32.359 31.700 -0.021 0.000 0.820 257 T N 2.522 117.069 114.554 -0.011 0.000 3.051 257 T HA 0.005 4.355 4.350 0.000 0.000 0.269 257 T C 1.600 176.296 174.700 -0.007 0.000 1.127 257 T CA 1.571 63.666 62.100 -0.007 0.000 1.107 257 T CB -0.605 68.259 68.868 -0.007 0.000 0.898 257 T HN 0.724 nan 8.240 nan 0.000 0.517 258 G N 0.979 109.773 108.800 -0.009 0.000 2.417 258 G HA2 -0.245 3.715 3.960 0.000 0.000 0.233 258 G HA3 -0.245 3.715 3.960 0.000 0.000 0.233 258 G C 0.150 175.045 174.900 -0.008 0.000 1.103 258 G CA 0.124 45.219 45.100 -0.008 0.000 0.647 258 G HN 0.510 nan 8.290 nan 0.000 0.512 259 E N 1.375 121.571 120.200 -0.006 0.000 2.404 259 E HA 0.478 4.828 4.350 0.000 0.000 0.261 259 E C -0.050 176.547 176.600 -0.006 0.000 1.074 259 E CA 0.450 56.847 56.400 -0.005 0.000 0.917 259 E CB 0.405 30.104 29.700 -0.003 0.000 0.965 259 E HN 0.477 nan 8.360 nan 0.000 0.433 260 K N 2.232 122.630 120.400 -0.003 0.000 2.501 260 K HA 0.325 4.645 4.320 0.000 0.000 0.252 260 K C -0.903 175.700 176.600 0.005 0.000 0.934 260 K CA -0.664 55.621 56.287 -0.003 0.000 0.797 260 K CB 2.190 34.688 32.500 -0.004 0.000 1.270 260 K HN 0.157 nan 8.250 nan 0.000 0.431 261 K N 2.598 123.005 120.400 0.012 0.000 2.207 261 K HA 0.459 4.779 4.320 0.000 0.000 0.255 261 K C -0.889 175.736 176.600 0.041 0.000 0.941 261 K CA -0.666 55.638 56.287 0.028 0.000 0.825 261 K CB 0.905 33.429 32.500 0.041 0.000 1.119 261 K HN 0.396 nan 8.250 nan 0.000 0.430 262 I N 4.888 125.487 120.570 0.048 0.000 2.330 262 I HA 0.251 4.421 4.170 0.000 0.000 0.289 262 I C -0.636 175.560 176.117 0.132 0.000 1.001 262 I CA -0.718 60.622 61.300 0.067 0.000 1.193 262 I CB 1.236 39.240 38.000 0.007 0.000 1.345 262 I HN 0.333 nan 8.210 nan 0.000 0.461 263 V N 5.758 125.790 119.914 0.198 0.000 2.513 263 V HA 0.778 4.899 4.120 0.000 0.000 0.299 263 V C 0.349 176.640 176.094 0.329 0.000 1.035 263 V CA -0.696 61.770 62.300 0.277 0.000 0.889 263 V CB 1.679 33.681 31.823 0.299 0.000 0.988 263 V HN 0.839 nan 8.190 nan 0.000 0.440 264 A N 4.836 127.828 122.820 0.286 0.000 2.350 264 A HA 1.011 5.331 4.320 0.000 0.000 0.324 264 A C -0.984 176.701 177.584 0.167 0.000 1.118 264 A CA -0.454 51.611 52.037 0.046 0.000 0.783 264 A CB 1.231 20.284 19.000 0.089 0.000 1.236 264 A HN 1.046 nan 8.150 nan 0.000 0.457 265 F N 0.022 120.035 119.950 0.106 0.000 2.578 265 F HA 0.749 5.276 4.527 0.000 0.000 0.311 265 F C 0.395 176.329 175.800 0.222 0.000 1.094 265 F CA -1.366 56.735 58.000 0.168 0.000 0.923 265 F CB 1.018 40.099 39.000 0.136 0.000 1.230 265 F HN 0.353 nan 8.300 nan 0.000 0.450 266 K N 1.092 121.763 120.400 0.452 0.000 1.973 266 K HA 0.048 4.368 4.320 0.000 0.000 0.212 266 K C 0.088 177.019 176.600 0.553 0.000 1.047 266 K CA 1.422 57.945 56.287 0.394 0.000 0.937 266 K CB -0.329 32.322 32.500 0.250 0.000 0.721 266 K HN 0.673 nan 8.250 nan 0.000 0.440 267 N N -0.842 118.105 118.700 0.411 0.000 2.384 267 N HA 0.210 4.950 4.740 0.000 0.000 0.301 267 N C -1.068 174.376 175.510 -0.110 0.000 1.133 267 N CA -0.471 52.702 53.050 0.205 0.000 0.853 267 N CB 2.214 40.809 38.487 0.179 0.000 1.241 267 N HN 0.103 nan 8.380 nan 0.000 0.502 268 C N 2.135 121.177 119.300 -0.431 0.000 2.535 268 C HA 0.589 5.049 4.460 0.000 0.000 0.319 268 C C -0.782 174.060 174.990 -0.246 0.000 1.171 268 C CA -0.668 57.960 59.018 -0.650 0.000 1.394 268 C CB -0.524 26.424 27.740 -1.319 0.000 1.990 268 C HN 0.665 nan 8.230 nan 0.000 0.466 269 I N 7.164 127.649 120.570 -0.143 0.000 2.337 269 I HA 0.319 4.489 4.170 0.000 0.000 0.285 269 I C 0.056 176.132 176.117 -0.068 0.000 1.041 269 I CA -0.170 61.111 61.300 -0.032 0.000 1.199 269 I CB 0.773 38.749 38.000 -0.041 0.000 1.370 269 I HN 0.552 nan 8.210 nan 0.000 0.470 270 I N 5.671 126.221 120.570 -0.034 0.000 2.587 270 I HA 0.094 4.264 4.170 0.000 0.000 0.284 270 I C 0.975 177.067 176.117 -0.040 0.000 1.134 270 I CA 0.576 61.865 61.300 -0.019 0.000 1.410 270 I CB 0.915 38.939 38.000 0.040 0.000 1.392 270 I HN 0.724 nan 8.210 nan 0.000 0.545 271 A N 5.582 128.365 122.820 -0.062 0.000 2.585 271 A HA 0.531 4.851 4.320 0.000 0.000 0.281 271 A C 1.263 178.813 177.584 -0.057 0.000 0.945 271 A CA 0.037 52.036 52.037 -0.065 0.000 1.031 271 A CB 0.213 19.162 19.000 -0.085 0.000 1.221 271 A HN 0.765 nan 8.150 nan 0.000 0.496 272 A N -0.322 122.465 122.820 -0.056 0.000 2.264 272 A HA 0.423 4.743 4.320 0.000 0.000 0.207 272 A C 1.725 179.283 177.584 -0.044 0.000 1.196 272 A CA 1.309 53.310 52.037 -0.060 0.000 0.778 272 A CB -1.186 17.772 19.000 -0.070 0.000 0.779 272 A HN 2.177 nan 8.150 nan 0.000 0.483 273 G N -0.445 108.335 108.800 -0.033 0.000 2.578 273 G HA2 -0.138 3.822 3.960 0.000 0.000 0.284 273 G HA3 -0.138 3.822 3.960 0.000 0.000 0.284 273 G C 0.348 175.221 174.900 -0.044 0.000 1.283 273 G CA 0.779 45.865 45.100 -0.023 0.000 0.944 273 G HN 1.872 nan 8.290 nan 0.000 0.558 274 S N -1.117 114.564 115.700 -0.032 0.000 2.851 274 S HA 0.920 5.390 4.470 0.000 0.000 0.317 274 S C -0.273 174.315 174.600 -0.020 0.000 1.144 274 S CA 0.215 58.380 58.200 -0.057 0.000 0.862 274 S CB 2.361 65.527 63.200 -0.055 0.000 1.259 274 S HN 1.802 nan 8.310 nan 0.000 0.564 275 R N -1.130 119.355 120.500 -0.026 0.000 2.734 275 R HA 0.702 5.042 4.340 0.000 0.000 0.271 275 R C -1.012 175.285 176.300 -0.005 0.000 1.021 275 R CA -1.079 55.021 56.100 -0.000 0.000 0.893 275 R CB 1.112 31.407 30.300 -0.008 0.000 1.244 275 R HN 0.863 nan 8.270 nan 0.000 0.464 276 V N 1.201 121.118 119.914 0.005 0.000 2.540 276 V HA 0.155 4.275 4.120 0.000 0.000 0.297 276 V C -0.146 175.938 176.094 -0.017 0.000 1.024 276 V CA 0.466 62.764 62.300 -0.003 0.000 1.105 276 V CB 0.695 32.517 31.823 -0.001 0.000 0.938 276 V HN 0.802 nan 8.190 nan 0.000 0.482 277 T N 7.366 121.909 114.554 -0.018 0.000 2.829 277 T HA 0.183 4.533 4.350 0.000 0.000 0.293 277 T C 0.025 174.702 174.700 -0.039 0.000 0.970 277 T CA 0.215 62.300 62.100 -0.024 0.000 1.168 277 T CB -0.082 68.779 68.868 -0.010 0.000 0.911 277 T HN 0.847 nan 8.240 nan 0.000 0.535 278 K N 2.990 123.360 120.400 -0.050 0.000 2.159 278 K HA 0.469 4.789 4.320 0.000 0.000 0.266 278 K C -0.265 176.267 176.600 -0.114 0.000 0.975 278 K CA -0.634 55.604 56.287 -0.081 0.000 0.865 278 K CB 1.288 33.745 32.500 -0.071 0.000 1.087 278 K HN 0.452 nan 8.250 nan 0.000 0.446 279 L N 5.169 126.268 121.223 -0.207 0.000 2.349 279 L HA 0.182 4.522 4.340 0.000 0.000 0.275 279 L C -0.981 175.670 176.870 -0.364 0.000 1.115 279 L CA -1.480 53.166 54.840 -0.324 0.000 0.820 279 L CB 0.742 42.464 42.059 -0.563 0.000 1.135 279 L HN 0.590 nan 8.230 nan 0.000 0.445 280 P HA -0.235 nan 4.420 nan 0.000 0.215 280 P C 1.375 178.636 177.300 -0.066 0.000 1.157 280 P CA 1.726 64.786 63.100 -0.067 0.000 0.868 280 P CB -0.040 31.701 31.700 0.069 0.000 0.788 281 F N -0.782 119.177 119.950 0.014 0.000 2.661 281 F HA 0.217 4.744 4.527 0.000 0.000 0.298 281 F C 1.157 176.964 175.800 0.012 0.000 1.137 281 F CA -0.547 57.460 58.000 0.012 0.000 1.454 281 F CB -1.574 37.434 39.000 0.014 0.000 1.103 281 F HN -0.282 nan 8.300 nan 0.000 0.577 282 I N 4.548 124.795 120.570 -0.538 0.000 2.517 282 I HA 0.100 4.270 4.170 0.000 0.000 0.285 282 I C -1.650 174.409 176.117 -0.096 0.000 1.106 282 I CA -1.879 59.262 61.300 -0.265 0.000 1.402 282 I CB 0.237 38.017 38.000 -0.368 0.000 1.399 282 I HN -0.039 nan 8.210 nan 0.000 0.535 283 P HA 0.125 nan 4.420 nan 0.000 0.274 283 P C -0.462 176.831 177.300 -0.012 0.000 1.256 283 P CA -0.429 62.673 63.100 0.003 0.000 0.795 283 P CB 0.812 32.531 31.700 0.031 0.000 1.038 284 E N 0.485 120.681 120.200 -0.006 0.000 2.319 284 E HA 0.297 4.647 4.350 0.000 0.000 0.268 284 E C -0.597 176.004 176.600 0.002 0.000 1.050 284 E CA 0.179 56.574 56.400 -0.009 0.000 0.878 284 E CB 0.637 30.332 29.700 -0.009 0.000 1.066 284 E HN 0.487 nan 8.360 nan 0.000 0.406 285 D N 2.430 122.831 120.400 0.002 0.000 2.720 285 D HA -0.005 4.635 4.640 0.000 0.000 0.230 285 D C -2.326 173.977 176.300 0.006 0.000 1.057 285 D CA -0.677 53.328 54.000 0.010 0.000 0.793 285 D CB 0.944 41.757 40.800 0.021 0.000 2.805 285 D HN 0.092 nan 8.370 nan 0.000 0.464 286 P HA -0.096 nan 4.420 nan 0.000 0.222 286 P C 0.917 178.219 177.300 0.004 0.000 1.142 286 P CA 0.850 63.953 63.100 0.005 0.000 0.788 286 P CB 0.228 31.934 31.700 0.010 0.000 0.767 287 R N -0.888 119.616 120.500 0.008 0.000 2.317 287 R HA 0.237 4.577 4.340 0.000 0.000 0.208 287 R C 0.793 177.088 176.300 -0.008 0.000 0.914 287 R CA 0.036 56.139 56.100 0.004 0.000 1.060 287 R CB 0.025 30.338 30.300 0.022 0.000 1.015 287 R HN 0.258 nan 8.270 nan 0.000 0.498 288 I N 2.810 123.375 120.570 -0.009 0.000 2.328 288 I HA 0.287 4.457 4.170 0.000 0.000 0.287 288 I C 0.021 176.120 176.117 -0.030 0.000 1.012 288 I CA -0.754 60.533 61.300 -0.022 0.000 1.195 288 I CB 1.096 39.084 38.000 -0.019 0.000 1.350 288 I HN -0.015 nan 8.210 nan 0.000 0.464 289 I N 2.550 123.094 120.570 -0.042 0.000 2.797 289 I HA 0.711 4.881 4.170 0.000 0.000 0.307 289 I C -0.779 175.316 176.117 -0.037 0.000 1.033 289 I CA -0.768 60.510 61.300 -0.037 0.000 1.071 289 I CB 1.886 39.859 38.000 -0.044 0.000 1.255 289 I HN 0.428 nan 8.210 nan 0.000 0.445 290 D N 1.327 121.714 120.400 -0.023 0.000 2.588 290 D HA 0.308 4.948 4.640 0.000 0.000 0.268 290 D C 0.866 177.165 176.300 -0.002 0.000 1.176 290 D CA -0.261 53.730 54.000 -0.016 0.000 1.080 290 D CB 0.707 41.501 40.800 -0.011 0.000 1.186 290 D HN 0.587 nan 8.370 nan 0.000 0.619 291 S N -1.239 114.467 115.700 0.010 0.000 2.515 291 S HA -0.079 4.391 4.470 0.000 0.000 0.231 291 S C 1.605 176.222 174.600 0.029 0.000 0.987 291 S CA 0.500 58.715 58.200 0.026 0.000 0.936 291 S CB -0.540 62.676 63.200 0.027 0.000 0.766 291 S HN 0.353 nan 8.310 nan 0.000 0.528 292 S N 1.692 117.405 115.700 0.022 0.000 2.395 292 S HA 0.140 4.610 4.470 0.000 0.000 0.225 292 S C 2.119 176.734 174.600 0.025 0.000 1.027 292 S CA 0.818 59.032 58.200 0.022 0.000 0.965 292 S CB -0.812 62.405 63.200 0.028 0.000 0.812 292 S HN 0.722 nan 8.310 nan 0.000 0.482 293 G N 1.849 110.661 108.800 0.020 0.000 2.484 293 G HA2 -0.076 3.884 3.960 0.000 0.000 0.215 293 G HA3 -0.076 3.884 3.960 0.000 0.000 0.215 293 G C 1.641 176.572 174.900 0.053 0.000 1.219 293 G CA 0.898 46.012 45.100 0.022 0.000 0.791 293 G HN 0.545 nan 8.290 nan 0.000 0.550 294 A N 0.600 123.450 122.820 0.050 0.000 1.915 294 A HA -0.098 4.222 4.320 0.000 0.000 0.220 294 A C 2.400 180.103 177.584 0.198 0.000 1.198 294 A CA 1.737 53.853 52.037 0.132 0.000 0.647 294 A CB -0.617 18.461 19.000 0.131 0.000 0.825 294 A HN 0.372 nan 8.150 nan 0.000 0.456 295 L N -0.878 120.410 121.223 0.109 0.000 2.549 295 L HA -0.108 4.233 4.340 0.000 0.000 0.229 295 L C 2.802 179.706 176.870 0.057 0.000 1.158 295 L CA 0.486 55.371 54.840 0.074 0.000 0.842 295 L CB -0.310 41.766 42.059 0.028 0.000 0.952 295 L HN 0.468 nan 8.230 nan 0.000 0.452 296 A N -0.389 122.472 122.820 0.069 0.000 1.969 296 A HA -0.066 4.254 4.320 0.000 0.000 0.218 296 A C 1.489 179.111 177.584 0.063 0.000 1.169 296 A CA 0.482 52.549 52.037 0.051 0.000 0.635 296 A CB -0.164 18.863 19.000 0.046 0.000 0.810 296 A HN 0.353 nan 8.150 nan 0.000 0.445 297 L N -1.519 119.773 121.223 0.114 0.000 3.548 297 L HA -0.238 4.102 4.340 0.000 0.000 0.443 297 L C 1.393 178.313 176.870 0.083 0.000 1.286 297 L CA 0.737 55.636 54.840 0.098 0.000 0.863 297 L CB -1.402 40.670 42.059 0.022 0.000 1.734 297 L HN 0.582 nan 8.230 nan 0.000 0.873 298 K N 1.156 121.618 120.400 0.103 0.000 2.217 298 K HA -0.049 4.271 4.320 0.000 0.000 0.202 298 K C 0.495 177.141 176.600 0.076 0.000 1.051 298 K CA 1.820 58.149 56.287 0.070 0.000 0.952 298 K CB 0.372 32.905 32.500 0.055 0.000 0.736 298 K HN 0.761 nan 8.250 nan 0.000 0.453 299 E N -2.227 118.044 120.200 0.119 0.000 2.412 299 E HA 0.065 4.416 4.350 0.000 0.000 0.283 299 E C -1.308 175.410 176.600 0.197 0.000 1.160 299 E CA -0.738 55.730 56.400 0.114 0.000 0.918 299 E CB 0.613 30.359 29.700 0.077 0.000 1.194 299 E HN -0.220 nan 8.360 nan 0.000 0.428 300 V N 2.556 122.569 119.914 0.164 0.000 2.405 300 V HA 0.273 4.393 4.120 0.000 0.000 0.264 300 V C -1.727 174.467 176.094 0.167 0.000 1.048 300 V CA -1.008 61.442 62.300 0.249 0.000 0.966 300 V CB -0.070 31.840 31.823 0.145 0.000 1.015 300 V HN 0.592 nan 8.190 nan 0.000 0.477 301 P HA 0.106 nan 4.420 nan 0.000 0.269 301 P C 1.046 178.384 177.300 0.064 0.000 1.215 301 P CA 0.098 63.230 63.100 0.053 0.000 0.780 301 P CB 0.914 32.602 31.700 -0.021 0.000 0.898 302 G N 1.881 110.710 108.800 0.048 0.000 2.403 302 G HA2 -0.075 3.885 3.960 0.000 0.000 0.216 302 G HA3 -0.075 3.885 3.960 0.000 0.000 0.216 302 G C 0.443 175.371 174.900 0.048 0.000 1.154 302 G CA 0.521 45.646 45.100 0.042 0.000 0.784 302 G HN 0.427 nan 8.290 nan 0.000 0.538 303 K N -0.354 120.083 120.400 0.061 0.000 2.482 303 K HA 0.489 4.809 4.320 0.000 0.000 0.251 303 K C -2.098 174.591 176.600 0.149 0.000 0.936 303 K CA -0.751 55.607 56.287 0.118 0.000 0.791 303 K CB 2.541 35.115 32.500 0.122 0.000 1.213 303 K HN 0.059 nan 8.250 nan 0.000 0.428 304 L N 4.772 126.060 121.223 0.108 0.000 2.404 304 L HA 0.426 4.766 4.340 0.000 0.000 0.272 304 L C -1.119 175.662 176.870 -0.149 0.000 0.980 304 L CA -0.563 54.257 54.840 -0.034 0.000 0.836 304 L CB 1.371 43.353 42.059 -0.127 0.000 1.238 304 L HN 0.623 nan 8.230 nan 0.000 0.408 305 L N 5.274 126.244 121.223 -0.420 0.000 2.418 305 L HA 0.510 4.850 4.340 0.000 0.000 0.265 305 L C -0.795 175.936 176.870 -0.231 0.000 1.143 305 L CA -0.440 54.038 54.840 -0.603 0.000 0.809 305 L CB 1.152 42.688 42.059 -0.872 0.000 1.124 305 L HN 0.640 nan 8.230 nan 0.000 0.456 306 I N 4.881 125.371 120.570 -0.132 0.000 2.476 306 I HA 0.272 4.442 4.170 0.000 0.000 0.281 306 I C -0.627 175.471 176.117 -0.032 0.000 1.040 306 I CA -0.355 60.917 61.300 -0.047 0.000 1.094 306 I CB 1.909 39.928 38.000 0.031 0.000 1.219 306 I HN 0.456 nan 8.210 nan 0.000 0.450 307 I N 5.996 126.557 120.570 -0.014 0.000 2.337 307 I HA 0.540 4.710 4.170 0.000 0.000 0.291 307 I C 0.667 176.792 176.117 0.012 0.000 1.046 307 I CA 0.286 61.599 61.300 0.022 0.000 1.324 307 I CB 1.016 39.054 38.000 0.064 0.000 1.409 307 I HN 0.775 nan 8.210 nan 0.000 0.494 308 G N 3.728 112.529 108.800 0.002 0.000 3.363 308 G HA2 0.003 3.963 3.960 0.000 0.000 0.685 308 G HA3 0.003 3.963 3.960 0.000 0.000 0.685 308 G C 0.167 175.056 174.900 -0.019 0.000 1.199 308 G CA -0.519 44.580 45.100 -0.002 0.000 0.946 308 G HN 0.931 nan 8.290 nan 0.000 0.558 309 G N 0.616 109.394 108.800 -0.038 0.000 3.383 309 G HA2 0.601 4.561 3.960 0.000 0.000 0.251 309 G HA3 0.601 4.561 3.960 0.000 0.000 0.251 309 G C 1.011 175.862 174.900 -0.083 0.000 1.203 309 G CA 0.999 46.060 45.100 -0.064 0.000 0.852 309 G HN 1.352 nan 8.290 nan 0.000 0.531 310 G N -0.193 108.576 108.800 -0.051 0.000 2.616 310 G HA2 0.339 4.300 3.960 0.000 0.000 0.268 310 G HA3 0.339 4.300 3.960 0.000 0.000 0.268 310 G C 1.216 176.078 174.900 -0.062 0.000 1.213 310 G CA -0.715 44.355 45.100 -0.049 0.000 0.926 310 G HN 0.097 nan 8.290 nan 0.000 0.523 311 I N 0.239 120.782 120.570 -0.044 0.000 2.087 311 I HA -0.242 3.928 4.170 0.000 0.000 0.240 311 I C 2.602 178.721 176.117 0.003 0.000 1.054 311 I CA 1.090 62.367 61.300 -0.039 0.000 1.311 311 I CB -0.381 37.639 38.000 0.034 0.000 1.024 311 I HN 0.352 nan 8.210 nan 0.000 0.402 312 I N 1.187 121.774 120.570 0.030 0.000 2.113 312 I HA -0.280 3.890 4.170 0.000 0.000 0.242 312 I C 2.726 178.874 176.117 0.052 0.000 1.064 312 I CA 2.292 63.619 61.300 0.045 0.000 1.320 312 I CB -2.213 35.809 38.000 0.037 0.000 1.028 312 I HN 0.303 nan 8.210 nan 0.000 0.406 313 G N 0.946 109.770 108.800 0.040 0.000 2.404 313 G HA2 -0.138 3.822 3.960 0.000 0.000 0.215 313 G HA3 -0.138 3.822 3.960 0.000 0.000 0.215 313 G C 1.813 176.770 174.900 0.095 0.000 1.174 313 G CA 0.363 45.498 45.100 0.057 0.000 0.780 313 G HN 0.358 nan 8.290 nan 0.000 0.537 314 L N 0.281 121.543 121.223 0.065 0.000 2.127 314 L HA -0.085 4.255 4.340 0.000 0.000 0.211 314 L C 2.789 179.752 176.870 0.156 0.000 1.089 314 L CA 1.170 56.087 54.840 0.128 0.000 0.757 314 L CB -0.441 41.561 42.059 -0.095 0.000 0.899 314 L HN 0.314 nan 8.230 nan 0.000 0.434 315 E N -0.489 119.772 120.200 0.101 0.000 2.072 315 E HA -0.182 4.168 4.350 0.000 0.000 0.190 315 E C 2.320 179.011 176.600 0.151 0.000 0.982 315 E CA 0.916 57.396 56.400 0.134 0.000 0.803 315 E CB -0.034 29.741 29.700 0.125 0.000 0.755 315 E HN 0.322 nan 8.360 nan 0.000 0.453 316 M N 0.243 119.932 119.600 0.148 0.000 2.086 316 M HA -0.079 4.401 4.480 0.000 0.000 0.261 316 M C 2.420 178.879 176.300 0.265 0.000 1.067 316 M CA 1.576 56.997 55.300 0.201 0.000 1.116 316 M CB -1.607 31.090 32.600 0.162 0.000 1.348 316 M HN 0.196 nan 8.290 nan 0.000 0.407 317 G N -0.488 108.429 108.800 0.196 0.000 2.553 317 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 317 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 317 G C 1.533 176.511 174.900 0.131 0.000 1.195 317 G CA 1.890 47.088 45.100 0.164 0.000 0.779 317 G HN 0.433 nan 8.290 nan 0.000 0.577 318 T N 0.720 115.370 114.554 0.159 0.000 2.699 318 T HA -0.201 4.149 4.350 0.000 0.000 0.268 318 T C 2.639 177.382 174.700 0.070 0.000 1.036 318 T CA 2.285 64.455 62.100 0.116 0.000 1.147 318 T CB -0.518 68.473 68.868 0.205 0.000 0.862 318 T HN 0.400 nan 8.240 nan 0.000 0.446 319 V N -0.975 118.987 119.914 0.079 0.000 2.307 319 V HA -0.153 3.967 4.120 0.000 0.000 0.245 319 V C 2.062 178.101 176.094 -0.091 0.000 1.045 319 V CA 1.337 63.621 62.300 -0.027 0.000 1.024 319 V CB -1.251 30.515 31.823 -0.094 0.000 0.651 319 V HN 0.419 nan 8.190 nan 0.000 0.449 320 Y N 1.244 121.542 120.300 -0.005 0.000 2.145 320 Y HA -0.147 4.403 4.550 0.000 0.000 0.286 320 Y C 3.259 179.132 175.900 -0.046 0.000 1.145 320 Y CA 2.375 60.463 58.100 -0.019 0.000 1.148 320 Y CB -0.830 37.621 38.460 -0.016 0.000 0.981 320 Y HN 0.289 nan 8.280 nan 0.000 0.507 321 S N -0.809 114.923 115.700 0.053 0.000 2.359 321 S HA -0.228 4.242 4.470 0.000 0.000 0.223 321 S C 2.090 176.672 174.600 -0.029 0.000 1.039 321 S CA 2.094 60.262 58.200 -0.053 0.000 1.042 321 S CB -0.626 62.447 63.200 -0.213 0.000 0.915 321 S HN 0.537 nan 8.310 nan 0.000 0.439 322 T N 2.191 116.728 114.554 -0.028 0.000 2.849 322 T HA 0.026 4.376 4.350 0.000 0.000 0.270 322 T C 1.505 176.184 174.700 -0.036 0.000 1.066 322 T CA 0.828 62.916 62.100 -0.021 0.000 1.130 322 T CB -0.193 68.664 68.868 -0.019 0.000 0.864 322 T HN 0.299 nan 8.240 nan 0.000 0.481 323 L N -0.253 120.939 121.223 -0.051 0.000 2.558 323 L HA 0.249 4.589 4.340 0.000 0.000 0.225 323 L C 2.059 178.920 176.870 -0.015 0.000 1.128 323 L CA 0.660 55.463 54.840 -0.062 0.000 0.868 323 L CB -0.012 41.967 42.059 -0.135 0.000 1.006 323 L HN 0.541 nan 8.230 nan 0.000 0.454 324 G N -1.539 107.267 108.800 0.009 0.000 2.624 324 G HA2 -0.197 3.763 3.960 0.000 0.000 0.190 324 G HA3 -0.197 3.763 3.960 0.000 0.000 0.190 324 G C 0.275 175.201 174.900 0.043 0.000 1.008 324 G CA -0.045 45.070 45.100 0.025 0.000 0.731 324 G HN 0.245 nan 8.290 nan 0.000 0.478 325 S N 2.118 117.867 115.700 0.082 0.000 2.584 325 S HA 0.567 5.037 4.470 0.000 0.000 0.270 325 S C 0.458 175.063 174.600 0.009 0.000 1.346 325 S CA -0.215 58.026 58.200 0.068 0.000 1.018 325 S CB 0.885 64.150 63.200 0.110 0.000 0.899 325 S HN 0.751 nan 8.310 nan 0.000 0.542 326 R N 1.092 121.599 120.500 0.012 0.000 2.407 326 R HA 0.604 4.944 4.340 0.000 0.000 0.303 326 R C -1.177 175.120 176.300 -0.004 0.000 0.981 326 R CA -0.599 55.492 56.100 -0.015 0.000 0.905 326 R CB 0.088 30.398 30.300 0.016 0.000 1.099 326 R HN 0.553 nan 8.270 nan 0.000 0.459 327 L N 1.182 122.361 121.223 -0.073 0.000 2.322 327 L HA 0.581 4.921 4.340 0.000 0.000 0.269 327 L C -0.500 176.464 176.870 0.156 0.000 1.012 327 L CA -1.155 53.679 54.840 -0.010 0.000 0.815 327 L CB 1.625 43.587 42.059 -0.163 0.000 1.295 327 L HN 0.479 nan 8.230 nan 0.000 0.438 328 D N 0.045 120.557 120.400 0.186 0.000 2.527 328 D HA 0.677 5.317 4.640 0.000 0.000 0.233 328 D C -1.395 174.980 176.300 0.123 0.000 1.063 328 D CA -0.185 53.931 54.000 0.194 0.000 0.880 328 D CB 3.047 43.968 40.800 0.201 0.000 1.457 328 D HN 0.283 nan 8.370 nan 0.000 0.475 329 V N 1.128 121.058 119.914 0.026 0.000 2.841 329 V HA 0.722 4.842 4.120 0.000 0.000 0.310 329 V C -1.544 174.442 176.094 -0.180 0.000 1.090 329 V CA -0.505 61.773 62.300 -0.037 0.000 0.930 329 V CB 1.934 33.750 31.823 -0.012 0.000 1.014 329 V HN 0.357 nan 8.190 nan 0.000 0.425 330 V N 3.929 123.736 119.914 -0.178 0.000 2.495 330 V HA 0.852 4.973 4.120 0.000 0.000 0.298 330 V C -0.671 175.357 176.094 -0.110 0.000 1.031 330 V CA -0.561 61.596 62.300 -0.238 0.000 0.871 330 V CB 1.477 33.111 31.823 -0.315 0.000 0.988 330 V HN 1.025 nan 8.190 nan 0.000 0.432 331 E N 3.386 123.523 120.200 -0.104 0.000 2.260 331 E HA 0.505 4.855 4.350 0.000 0.000 0.266 331 E C 0.136 176.711 176.600 -0.041 0.000 0.887 331 E CA -0.501 55.864 56.400 -0.059 0.000 0.777 331 E CB 2.072 31.731 29.700 -0.067 0.000 1.205 331 E HN 0.632 nan 8.360 nan 0.000 0.414 332 M N 2.543 122.136 119.600 -0.010 0.000 2.254 332 M HA 0.031 4.511 4.480 0.000 0.000 0.265 332 M C 0.446 176.742 176.300 -0.007 0.000 1.066 332 M CA 0.912 56.214 55.300 0.003 0.000 1.123 332 M CB 0.047 32.663 32.600 0.027 0.000 1.388 332 M HN 0.527 nan 8.290 nan 0.000 0.425 333 M N -0.405 119.186 119.600 -0.014 0.000 2.114 333 M HA 0.027 4.507 4.480 0.000 0.000 0.293 333 M C 0.679 176.961 176.300 -0.030 0.000 1.201 333 M CA 0.466 55.755 55.300 -0.019 0.000 1.107 333 M CB -0.633 31.954 32.600 -0.022 0.000 1.405 333 M HN -0.052 nan 8.290 nan 0.000 0.486 334 D N -0.086 120.297 120.400 -0.029 0.000 2.351 334 D HA 0.130 4.770 4.640 0.000 0.000 0.216 334 D C 0.869 177.144 176.300 -0.041 0.000 0.968 334 D CA 1.233 55.214 54.000 -0.032 0.000 0.899 334 D CB 0.298 41.081 40.800 -0.028 0.000 0.907 334 D HN 0.764 nan 8.370 nan 0.000 0.514 335 G N -1.546 107.225 108.800 -0.049 0.000 2.650 335 G HA2 0.462 4.422 3.960 0.000 0.000 0.310 335 G HA3 0.462 4.422 3.960 0.000 0.000 0.310 335 G C -1.551 173.307 174.900 -0.070 0.000 1.270 335 G CA -0.763 44.303 45.100 -0.057 0.000 0.810 335 G HN -0.075 nan 8.290 nan 0.000 0.493 336 L N 0.314 121.491 121.223 -0.077 0.000 2.440 336 L HA 0.573 4.913 4.340 0.000 0.000 0.262 336 L C 1.514 178.289 176.870 -0.158 0.000 1.072 336 L CA -0.607 54.164 54.840 -0.115 0.000 0.798 336 L CB 0.418 42.421 42.059 -0.093 0.000 1.307 336 L HN 0.726 nan 8.230 nan 0.000 0.475 337 M N 0.133 119.599 119.600 -0.222 0.000 2.099 337 M HA -0.281 4.199 4.480 0.000 0.000 0.183 337 M C -0.287 175.916 176.300 -0.161 0.000 0.574 337 M CA 0.282 55.454 55.300 -0.214 0.000 0.414 337 M CB -1.637 30.771 32.600 -0.321 0.000 0.994 337 M HN 0.546 nan 8.290 nan 0.000 0.925 338 Q N 0.469 120.210 119.800 -0.098 0.000 2.304 338 Q HA 0.275 4.615 4.340 0.000 0.000 0.301 338 Q C 1.288 177.259 176.000 -0.049 0.000 1.063 338 Q CA 2.135 57.895 55.803 -0.072 0.000 0.947 338 Q CB 0.537 29.256 28.738 -0.033 0.000 1.201 338 Q HN 0.638 nan 8.270 nan 0.000 0.389 339 G N 1.019 109.773 108.800 -0.077 0.000 2.284 339 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 339 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 339 G C 0.231 174.994 174.900 -0.228 0.000 1.009 339 G CA -0.081 45.007 45.100 -0.020 0.000 0.625 339 G HN 0.968 nan 8.290 nan 0.000 0.501 340 A N 0.131 122.635 122.820 -0.526 0.000 2.246 340 A HA 0.611 4.931 4.320 0.000 0.000 0.291 340 A C -0.089 177.114 177.584 -0.635 0.000 1.103 340 A CA 0.065 51.383 52.037 -1.199 0.000 0.844 340 A CB 0.348 18.421 19.000 -1.545 0.000 1.136 340 A HN 0.192 nan 8.150 nan 0.000 0.500 341 D N -0.299 119.752 120.400 -0.582 0.000 2.390 341 D HA 0.262 4.902 4.640 0.000 0.000 0.249 341 D C 1.168 177.351 176.300 -0.196 0.000 1.144 341 D CA 0.133 53.969 54.000 -0.274 0.000 0.880 341 D CB 0.969 41.667 40.800 -0.170 0.000 1.182 341 D HN 0.436 nan 8.370 nan 0.000 0.451 342 R N 1.512 121.937 120.500 -0.124 0.000 2.159 342 R HA -0.142 4.198 4.340 0.000 0.000 0.237 342 R C 1.603 177.887 176.300 -0.026 0.000 1.131 342 R CA 1.207 57.260 56.100 -0.078 0.000 0.982 342 R CB -0.059 30.206 30.300 -0.057 0.000 0.868 342 R HN 0.538 nan 8.270 nan 0.000 0.453 343 D N 0.664 121.067 120.400 0.005 0.000 2.144 343 D HA -0.196 4.444 4.640 0.000 0.000 0.199 343 D C 1.635 178.044 176.300 0.182 0.000 0.984 343 D CA 1.175 55.229 54.000 0.089 0.000 0.834 343 D CB -0.278 40.582 40.800 0.100 0.000 0.955 343 D HN 0.249 nan 8.370 nan 0.000 0.465 344 L N 0.420 121.691 121.223 0.080 0.000 2.044 344 L HA -0.111 4.230 4.340 0.000 0.000 0.205 344 L C 2.906 179.757 176.870 -0.032 0.000 1.075 344 L CA 0.682 55.484 54.840 -0.063 0.000 0.747 344 L CB -0.248 41.678 42.059 -0.221 0.000 0.903 344 L HN -0.086 nan 8.230 nan 0.000 0.435 345 V N -0.608 119.279 119.914 -0.045 0.000 2.343 345 V HA -0.299 3.821 4.120 0.000 0.000 0.247 345 V C 2.550 178.738 176.094 0.156 0.000 1.051 345 V CA 1.658 63.987 62.300 0.049 0.000 1.036 345 V CB -0.618 31.189 31.823 -0.026 0.000 0.654 345 V HN 0.327 nan 8.190 nan 0.000 0.451 346 K N 0.476 120.922 120.400 0.076 0.000 2.034 346 K HA -0.203 4.117 4.320 0.000 0.000 0.214 346 K C 1.948 178.587 176.600 0.065 0.000 1.051 346 K CA 1.998 58.323 56.287 0.063 0.000 0.931 346 K CB -0.860 31.668 32.500 0.046 0.000 0.715 346 K HN 0.330 nan 8.250 nan 0.000 0.446 347 V N -0.519 119.443 119.914 0.081 0.000 2.255 347 V HA -0.260 3.860 4.120 0.000 0.000 0.247 347 V C 1.970 178.088 176.094 0.041 0.000 1.051 347 V CA 2.152 64.481 62.300 0.048 0.000 1.018 347 V CB -0.726 31.102 31.823 0.009 0.000 0.641 347 V HN 0.580 nan 8.190 nan 0.000 0.445 348 W N 0.612 121.876 121.300 -0.061 0.000 2.335 348 W HA -0.281 4.379 4.660 0.000 0.000 0.311 348 W C 2.682 179.204 176.519 0.004 0.000 1.213 348 W CA 2.234 59.560 57.345 -0.032 0.000 1.274 348 W CB -0.297 29.134 29.460 -0.049 0.000 1.148 348 W HN 0.229 nan 8.180 nan 0.000 0.498 349 Q N 0.473 120.285 119.800 0.020 0.000 2.124 349 Q HA -0.265 4.075 4.340 0.000 0.000 0.202 349 Q C 2.075 177.913 176.000 -0.270 0.000 0.977 349 Q CA 1.859 57.501 55.803 -0.268 0.000 0.850 349 Q CB -0.171 28.579 28.738 0.020 0.000 0.901 349 Q HN 0.035 nan 8.270 nan 0.000 0.429 350 K N 0.565 120.886 120.400 -0.130 0.000 2.032 350 K HA -0.213 4.107 4.320 0.000 0.000 0.209 350 K C 1.814 178.362 176.600 -0.087 0.000 1.048 350 K CA 1.797 58.035 56.287 -0.082 0.000 0.927 350 K CB -0.243 32.235 32.500 -0.036 0.000 0.712 350 K HN 0.296 nan 8.250 nan 0.000 0.441 351 Q N -0.138 119.581 119.800 -0.135 0.000 2.436 351 Q HA -0.017 4.323 4.340 0.000 0.000 0.209 351 Q C 0.418 176.389 176.000 -0.048 0.000 0.965 351 Q CA 0.942 56.701 55.803 -0.073 0.000 0.910 351 Q CB 0.238 28.924 28.738 -0.087 0.000 0.980 351 Q HN 0.324 nan 8.270 nan 0.000 0.491 352 N N -0.502 118.018 118.700 -0.299 0.000 2.143 352 N HA -0.000 4.740 4.740 0.000 0.000 0.222 352 N C 0.452 175.814 175.510 -0.247 0.000 1.264 352 N CA -0.044 52.787 53.050 -0.365 0.000 0.897 352 N CB 0.405 38.520 38.487 -0.620 0.000 1.092 352 N HN 0.241 nan 8.380 nan 0.000 0.516 353 E N 1.200 121.329 120.200 -0.118 0.000 2.136 353 E HA -0.243 4.107 4.350 0.000 0.000 0.202 353 E C 1.387 178.038 176.600 0.085 0.000 1.019 353 E CA 1.594 58.004 56.400 0.015 0.000 0.819 353 E CB -0.163 29.541 29.700 0.005 0.000 0.739 353 E HN 0.555 nan 8.360 nan 0.000 0.458 354 Y N -0.176 120.143 120.300 0.030 0.000 2.651 354 Y HA -0.053 4.497 4.550 0.000 0.000 0.296 354 Y C 1.542 177.436 175.900 -0.011 0.000 1.150 354 Y CA 0.652 58.763 58.100 0.020 0.000 1.348 354 Y CB -0.302 38.154 38.460 -0.006 0.000 0.983 354 Y HN -0.102 nan 8.280 nan 0.000 0.555 355 R N -0.496 119.425 120.500 -0.966 0.000 2.246 355 R HA 0.151 4.491 4.340 0.000 0.000 0.199 355 R C -0.667 175.228 176.300 -0.675 0.000 0.984 355 R CA 0.152 55.700 56.100 -0.921 0.000 1.015 355 R CB -0.014 29.622 30.300 -1.108 0.000 0.930 355 R HN 0.220 nan 8.270 nan 0.000 0.475 356 F N -0.163 119.684 119.950 -0.171 0.000 2.483 356 F HA 0.247 4.774 4.527 0.000 0.000 0.329 356 F C 1.154 176.939 175.800 -0.024 0.000 1.064 356 F CA -1.093 56.867 58.000 -0.067 0.000 0.986 356 F CB 1.007 39.975 39.000 -0.053 0.000 1.218 356 F HN -0.273 nan 8.300 nan 0.000 0.484 357 D N 0.168 120.686 120.400 0.197 0.000 2.290 357 D HA 0.030 4.670 4.640 0.000 0.000 0.224 357 D C -0.279 176.099 176.300 0.130 0.000 0.967 357 D CA 1.279 55.359 54.000 0.133 0.000 0.893 357 D CB 0.073 40.946 40.800 0.121 0.000 1.037 357 D HN 0.414 nan 8.370 nan 0.000 0.477 358 N N -0.073 118.716 118.700 0.149 0.000 2.410 358 N HA 0.354 5.094 4.740 0.000 0.000 0.287 358 N C -0.848 174.671 175.510 0.014 0.000 1.044 358 N CA -0.289 52.805 53.050 0.073 0.000 0.881 358 N CB 2.621 41.141 38.487 0.056 0.000 1.405 358 N HN -0.104 nan 8.380 nan 0.000 0.490 359 I N 2.514 123.044 120.570 -0.068 0.000 2.316 359 I HA 0.245 4.415 4.170 0.000 0.000 0.286 359 I C -0.320 175.708 176.117 -0.149 0.000 1.107 359 I CA -0.253 60.931 61.300 -0.193 0.000 1.219 359 I CB 0.068 37.900 38.000 -0.280 0.000 1.455 359 I HN 0.402 nan 8.210 nan 0.000 0.498 360 M N 5.507 125.001 119.600 -0.178 0.000 2.201 360 M HA 0.250 4.730 4.480 0.000 0.000 0.345 360 M C -0.284 175.912 176.300 -0.173 0.000 1.352 360 M CA 0.052 55.236 55.300 -0.193 0.000 1.218 360 M CB 1.041 33.441 32.600 -0.334 0.000 1.512 360 M HN 0.263 nan 8.290 nan 0.000 0.447 361 V N 3.810 123.654 119.914 -0.118 0.000 3.093 361 V HA 0.363 4.483 4.120 0.000 0.000 0.320 361 V C 0.515 176.571 176.094 -0.063 0.000 1.093 361 V CA -0.489 61.757 62.300 -0.089 0.000 1.016 361 V CB 1.938 33.715 31.823 -0.077 0.000 1.096 361 V HN 1.002 nan 8.190 nan 0.000 0.452 362 N N 0.972 119.645 118.700 -0.045 0.000 2.701 362 N HA -0.171 4.569 4.740 0.000 0.000 0.250 362 N C -0.312 175.186 175.510 -0.021 0.000 1.046 362 N CA 0.895 53.929 53.050 -0.026 0.000 0.733 362 N CB -0.615 37.860 38.487 -0.021 0.000 0.973 362 N HN 0.857 nan 8.380 nan 0.000 0.541 363 T N -2.722 111.815 114.554 -0.029 0.000 2.893 363 T HA 0.470 4.820 4.350 0.000 0.000 0.291 363 T C -0.487 174.231 174.700 0.029 0.000 1.028 363 T CA -1.120 60.975 62.100 -0.009 0.000 0.995 363 T CB 2.409 71.244 68.868 -0.055 0.000 1.051 363 T HN -0.097 nan 8.240 nan 0.000 0.470 364 K N 2.283 122.728 120.400 0.074 0.000 2.211 364 K HA 0.386 4.706 4.320 0.000 0.000 0.275 364 K C -0.299 176.415 176.600 0.190 0.000 1.024 364 K CA -0.588 55.754 56.287 0.092 0.000 0.887 364 K CB 1.510 34.031 32.500 0.034 0.000 1.084 364 K HN 0.665 nan 8.250 nan 0.000 0.463 365 T N 2.196 116.892 114.554 0.236 0.000 2.727 365 T HA 0.033 4.383 4.350 0.000 0.000 0.295 365 T C 1.238 175.884 174.700 -0.090 0.000 0.915 365 T CA -0.243 62.052 62.100 0.325 0.000 1.066 365 T CB 0.846 69.972 68.868 0.430 0.000 0.891 365 T HN 0.464 nan 8.240 nan 0.000 0.516 366 V N 2.947 122.776 119.914 -0.143 0.000 2.627 366 V HA 0.588 4.708 4.120 0.000 0.000 0.239 366 V C 0.883 176.766 176.094 -0.352 0.000 1.077 366 V CA 0.749 62.850 62.300 -0.331 0.000 1.103 366 V CB -0.210 31.509 31.823 -0.175 0.000 0.802 366 V HN 0.859 nan 8.190 nan 0.000 0.482 367 A N 0.205 122.920 122.820 -0.175 0.000 2.312 367 A HA 0.720 5.040 4.320 0.000 0.000 0.326 367 A C -0.878 176.710 177.584 0.006 0.000 1.172 367 A CA -0.295 51.698 52.037 -0.073 0.000 0.821 367 A CB 1.499 20.465 19.000 -0.057 0.000 1.166 367 A HN 0.719 nan 8.150 nan 0.000 0.493 368 V N 2.875 122.858 119.914 0.116 0.000 2.568 368 V HA 0.305 4.425 4.120 0.000 0.000 0.276 368 V C -0.986 175.179 176.094 0.118 0.000 1.002 368 V CA -0.372 62.013 62.300 0.141 0.000 0.879 368 V CB 0.890 32.834 31.823 0.201 0.000 1.040 368 V HN 0.975 nan 8.190 nan 0.000 0.457 369 E N 5.382 125.644 120.200 0.104 0.000 2.220 369 E HA 0.451 4.801 4.350 0.000 0.000 0.256 369 E C -2.922 173.751 176.600 0.122 0.000 0.881 369 E CA -2.032 54.422 56.400 0.090 0.000 0.766 369 E CB 2.501 32.234 29.700 0.055 0.000 1.187 369 E HN 0.366 nan 8.360 nan 0.000 0.419 370 P HA 0.037 nan 4.420 nan 0.000 0.268 370 P C -0.688 176.678 177.300 0.110 0.000 1.205 370 P CA -0.018 63.148 63.100 0.110 0.000 0.771 370 P CB 0.750 32.493 31.700 0.071 0.000 0.858 371 K N 1.206 121.702 120.400 0.160 0.000 2.433 371 K HA 0.179 4.499 4.320 0.000 0.000 0.252 371 K C 1.004 177.667 176.600 0.105 0.000 1.015 371 K CA -0.746 55.606 56.287 0.109 0.000 0.860 371 K CB 1.662 34.217 32.500 0.091 0.000 1.359 371 K HN 0.380 nan 8.250 nan 0.000 0.452 372 E N 1.279 121.518 120.200 0.065 0.000 2.160 372 E HA -0.203 4.147 4.350 0.000 0.000 0.195 372 E C 0.109 176.756 176.600 0.077 0.000 0.991 372 E CA 1.541 57.975 56.400 0.056 0.000 0.810 372 E CB 0.173 29.893 29.700 0.033 0.000 0.742 372 E HN 0.565 nan 8.360 nan 0.000 0.466 373 D N -0.537 119.937 120.400 0.123 0.000 2.894 373 D HA 0.212 4.852 4.640 0.000 0.000 0.248 373 D C 0.411 176.800 176.300 0.148 0.000 1.291 373 D CA 0.390 54.471 54.000 0.134 0.000 0.840 373 D CB 0.043 40.935 40.800 0.154 0.000 1.044 373 D HN 0.259 nan 8.370 nan 0.000 0.484 374 G N -0.427 108.442 108.800 0.116 0.000 2.699 374 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 374 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 374 G C -0.498 174.481 174.900 0.132 0.000 1.301 374 G CA -0.522 44.618 45.100 0.067 0.000 0.816 374 G HN 0.303 nan 8.290 nan 0.000 0.595 375 V N 1.228 121.194 119.914 0.086 0.000 2.446 375 V HA 0.324 4.444 4.120 0.000 0.000 0.276 375 V C 0.103 176.253 176.094 0.094 0.000 1.030 375 V CA 0.195 62.574 62.300 0.132 0.000 1.033 375 V CB 0.181 32.075 31.823 0.118 0.000 0.993 375 V HN 0.542 nan 8.190 nan 0.000 0.477 376 Y N 3.854 124.181 120.300 0.044 0.000 2.353 376 Y HA 0.560 5.110 4.550 0.000 0.000 0.340 376 Y C 0.179 176.078 175.900 -0.002 0.000 0.972 376 Y CA -0.372 57.730 58.100 0.003 0.000 1.157 376 Y CB 1.903 40.346 38.460 -0.028 0.000 1.157 376 Y HN 0.492 nan 8.280 nan 0.000 0.495 377 V N 3.864 123.814 119.914 0.060 0.000 2.588 377 V HA 0.603 4.723 4.120 0.000 0.000 0.304 377 V C -0.598 175.227 176.094 -0.447 0.000 1.042 377 V CA -0.329 61.894 62.300 -0.128 0.000 0.877 377 V CB 1.862 33.625 31.823 -0.100 0.000 0.996 377 V HN 0.735 nan 8.190 nan 0.000 0.425 378 T N 7.900 122.214 114.554 -0.400 0.000 2.806 378 T HA 0.672 5.022 4.350 0.000 0.000 0.290 378 T C -0.755 173.658 174.700 -0.479 0.000 0.966 378 T CA 0.205 62.091 62.100 -0.356 0.000 1.060 378 T CB 0.587 69.369 68.868 -0.144 0.000 0.927 378 T HN 0.511 nan 8.240 nan 0.000 0.485 379 F N 1.187 121.169 119.950 0.053 0.000 2.556 379 F HA 0.674 5.201 4.527 0.000 0.000 0.327 379 F C 0.462 176.267 175.800 0.009 0.000 1.059 379 F CA -1.425 56.594 58.000 0.032 0.000 0.953 379 F CB 1.563 40.593 39.000 0.051 0.000 1.227 379 F HN 0.360 nan 8.300 nan 0.000 0.478 380 E N 0.089 120.406 120.200 0.195 0.000 2.222 380 E HA 0.721 5.071 4.350 0.000 0.000 0.267 380 E C -0.017 176.634 176.600 0.085 0.000 0.884 380 E CA -0.243 56.214 56.400 0.095 0.000 0.764 380 E CB 1.766 31.487 29.700 0.036 0.000 1.169 380 E HN 0.796 nan 8.360 nan 0.000 0.413 381 G N 1.871 110.707 108.800 0.060 0.000 2.553 381 G HA2 0.479 4.439 3.960 0.000 0.000 0.106 381 G HA3 0.479 4.439 3.960 0.000 0.000 0.106 381 G C -1.269 173.647 174.900 0.027 0.000 1.126 381 G CA -0.081 45.041 45.100 0.036 0.000 1.075 381 G HN 0.853 nan 8.290 nan 0.000 0.472 382 A N -0.910 121.919 122.820 0.016 0.000 2.515 382 A HA 0.780 5.100 4.320 0.000 0.000 0.296 382 A C 0.653 178.243 177.584 0.009 0.000 1.094 382 A CA 0.572 52.616 52.037 0.012 0.000 0.718 382 A CB 1.093 20.096 19.000 0.004 0.000 1.307 382 A HN 1.794 nan 8.150 nan 0.000 0.408 383 N N -1.306 117.402 118.700 0.013 0.000 2.678 383 N HA -0.217 4.523 4.740 0.000 0.000 0.249 383 N C 0.096 175.617 175.510 0.017 0.000 1.119 383 N CA 0.735 53.791 53.050 0.011 0.000 0.718 383 N CB -0.496 37.988 38.487 -0.006 0.000 1.060 383 N HN 1.275 nan 8.380 nan 0.000 0.552 384 A N 0.889 123.734 122.820 0.043 0.000 2.273 384 A HA 0.567 4.887 4.320 0.000 0.000 0.315 384 A C -2.317 175.343 177.584 0.128 0.000 1.256 384 A CA -1.222 50.868 52.037 0.088 0.000 0.851 384 A CB 1.006 20.075 19.000 0.116 0.000 1.172 384 A HN 0.015 nan 8.150 nan 0.000 0.508 385 P HA -0.004 nan 4.420 nan 0.000 0.256 385 P C 0.049 177.425 177.300 0.127 0.000 1.173 385 P CA 0.276 63.461 63.100 0.141 0.000 0.768 385 P CB 0.475 32.279 31.700 0.173 0.000 0.758 386 K N 1.301 121.749 120.400 0.081 0.000 2.365 386 K HA -0.045 4.275 4.320 0.000 0.000 0.199 386 K C 0.428 177.059 176.600 0.051 0.000 1.045 386 K CA 0.821 57.145 56.287 0.062 0.000 0.962 386 K CB -0.297 32.228 32.500 0.042 0.000 0.759 386 K HN 0.502 nan 8.250 nan 0.000 0.469 387 E N 1.840 122.073 120.200 0.056 0.000 2.229 387 E HA 0.161 4.511 4.350 0.000 0.000 0.283 387 E C -2.454 174.175 176.600 0.047 0.000 1.030 387 E CA -2.406 54.021 56.400 0.045 0.000 0.836 387 E CB 0.636 30.361 29.700 0.042 0.000 1.068 387 E HN -0.046 nan 8.360 nan 0.000 0.401 388 P HA -0.089 nan 4.420 nan 0.000 0.264 388 P C -0.803 176.514 177.300 0.029 0.000 1.183 388 P CA 0.212 63.323 63.100 0.017 0.000 0.763 388 P CB 0.535 32.265 31.700 0.051 0.000 0.807 389 Q N 2.404 122.167 119.800 -0.061 0.000 2.227 389 Q HA 0.388 4.728 4.340 0.000 0.000 0.245 389 Q C 0.008 175.674 176.000 -0.556 0.000 0.926 389 Q CA -0.315 55.344 55.803 -0.240 0.000 0.895 389 Q CB 1.814 30.491 28.738 -0.102 0.000 1.230 389 Q HN 0.401 nan 8.270 nan 0.000 0.450 390 R N 1.327 121.297 120.500 -0.883 0.000 2.562 390 R HA 0.516 4.856 4.340 0.000 0.000 0.298 390 R C -1.420 174.266 176.300 -1.022 0.000 0.961 390 R CA -0.342 55.112 56.100 -1.078 0.000 0.881 390 R CB 0.966 30.488 30.300 -1.297 0.000 1.159 390 R HN 0.558 nan 8.270 nan 0.000 0.450 391 Y N 0.834 120.988 120.300 -0.243 0.000 2.553 391 Y HA 0.225 4.775 4.550 0.000 0.000 0.347 391 Y C 0.402 176.244 175.900 -0.097 0.000 1.019 391 Y CA -0.939 57.092 58.100 -0.115 0.000 1.032 391 Y CB 1.984 40.416 38.460 -0.046 0.000 1.284 391 Y HN 0.557 nan 8.280 nan 0.000 0.466 392 D N 1.204 121.659 120.400 0.092 0.000 2.349 392 D HA 0.355 4.995 4.640 0.000 0.000 0.224 392 D C -0.009 176.318 176.300 0.045 0.000 1.029 392 D CA 0.661 54.688 54.000 0.044 0.000 0.879 392 D CB 0.351 41.170 40.800 0.031 0.000 0.906 392 D HN 0.537 nan 8.370 nan 0.000 0.528 393 A N -0.016 122.845 122.820 0.069 0.000 2.581 393 A HA 0.468 4.788 4.320 0.000 0.000 0.294 393 A C -1.440 176.124 177.584 -0.033 0.000 1.035 393 A CA -0.756 51.282 52.037 0.002 0.000 0.684 393 A CB 1.136 20.097 19.000 -0.066 0.000 1.282 393 A HN 0.136 nan 8.150 nan 0.000 0.417 394 V N 0.065 119.943 119.914 -0.061 0.000 2.638 394 V HA 0.842 4.962 4.120 0.000 0.000 0.306 394 V C -1.227 174.809 176.094 -0.096 0.000 1.052 394 V CA -0.785 61.452 62.300 -0.105 0.000 0.885 394 V CB 1.421 33.199 31.823 -0.075 0.000 0.999 394 V HN 1.775 nan 8.190 nan 0.000 0.424 395 L N 7.151 128.306 121.223 -0.113 0.000 2.255 395 L HA 0.657 4.997 4.340 0.000 0.000 0.289 395 L C -0.258 176.579 176.870 -0.054 0.000 1.046 395 L CA -0.145 54.641 54.840 -0.090 0.000 0.816 395 L CB 1.232 43.231 42.059 -0.100 0.000 1.197 395 L HN 0.653 nan 8.230 nan 0.000 0.427 396 V N 5.386 125.273 119.914 -0.045 0.000 2.353 396 V HA 0.591 4.711 4.120 0.000 0.000 0.264 396 V C 0.902 176.982 176.094 -0.023 0.000 1.049 396 V CA 0.087 62.366 62.300 -0.035 0.000 0.896 396 V CB 0.433 32.223 31.823 -0.056 0.000 1.025 396 V HN 0.933 nan 8.190 nan 0.000 0.475 397 A N 3.791 126.605 122.820 -0.010 0.000 2.985 397 A HA 0.704 5.024 4.320 0.000 0.000 0.303 397 A C 1.415 179.002 177.584 0.005 0.000 1.048 397 A CA 0.325 52.362 52.037 0.000 0.000 1.016 397 A CB 0.327 19.332 19.000 0.008 0.000 1.118 397 A HN 1.009 nan 8.150 nan 0.000 0.529 398 A N -0.336 122.485 122.820 0.002 0.000 2.239 398 A HA 0.498 4.818 4.320 0.000 0.000 0.209 398 A C 1.320 178.914 177.584 0.016 0.000 1.171 398 A CA 1.239 53.282 52.037 0.011 0.000 0.768 398 A CB -0.407 18.596 19.000 0.004 0.000 0.790 398 A HN 2.087 nan 8.150 nan 0.000 0.478 399 G N -1.615 107.194 108.800 0.015 0.000 2.334 399 G HA2 0.299 4.259 3.960 0.000 0.000 0.315 399 G HA3 0.299 4.259 3.960 0.000 0.000 0.315 399 G C -1.044 173.866 174.900 0.018 0.000 1.284 399 G CA -0.915 44.199 45.100 0.024 0.000 0.985 399 G HN 0.418 nan 8.290 nan 0.000 0.504 400 R N -0.691 119.824 120.500 0.025 0.000 2.621 400 R HA 0.724 5.064 4.340 0.000 0.000 0.284 400 R C -0.209 176.084 176.300 -0.012 0.000 0.998 400 R CA -0.178 55.927 56.100 0.008 0.000 0.895 400 R CB 2.215 32.524 30.300 0.015 0.000 1.195 400 R HN 1.196 nan 8.270 nan 0.000 0.450 401 A N 3.883 126.671 122.820 -0.052 0.000 2.305 401 A HA 0.655 4.975 4.320 0.000 0.000 0.322 401 A C -2.387 175.081 177.584 -0.193 0.000 1.187 401 A CA -1.876 50.086 52.037 -0.125 0.000 0.825 401 A CB 0.664 19.604 19.000 -0.101 0.000 1.164 401 A HN 0.399 nan 8.150 nan 0.000 0.498 402 P HA 0.155 nan 4.420 nan 0.000 0.274 402 P C -0.623 176.519 177.300 -0.265 0.000 1.231 402 P CA -0.282 62.576 63.100 -0.402 0.000 0.790 402 P CB 0.622 31.783 31.700 -0.899 0.000 0.951 403 N N 0.493 119.095 118.700 -0.163 0.000 2.378 403 N HA 0.106 4.846 4.740 0.000 0.000 0.243 403 N C 1.803 177.260 175.510 -0.088 0.000 1.137 403 N CA -0.227 52.757 53.050 -0.111 0.000 0.862 403 N CB -0.174 38.266 38.487 -0.079 0.000 1.116 403 N HN 0.516 nan 8.380 nan 0.000 0.499 404 G N 1.365 110.106 108.800 -0.099 0.000 2.440 404 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 404 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 404 G C 1.430 176.319 174.900 -0.018 0.000 1.154 404 G CA 0.615 45.691 45.100 -0.040 0.000 0.767 404 G HN 0.269 nan 8.290 nan 0.000 0.552 405 K N -0.210 120.166 120.400 -0.039 0.000 2.574 405 K HA 0.174 4.494 4.320 0.000 0.000 0.193 405 K C 0.942 177.534 176.600 -0.013 0.000 1.035 405 K CA 0.153 56.429 56.287 -0.018 0.000 0.982 405 K CB -0.064 32.421 32.500 -0.025 0.000 0.795 405 K HN 0.317 nan 8.250 nan 0.000 0.491 406 L N 0.964 122.173 121.223 -0.022 0.000 3.062 406 L HA 0.278 4.618 4.340 0.000 0.000 0.255 406 L C 0.715 177.572 176.870 -0.022 0.000 1.274 406 L CA -0.070 54.755 54.840 -0.024 0.000 1.047 406 L CB 0.104 42.138 42.059 -0.042 0.000 1.402 406 L HN 0.114 nan 8.230 nan 0.000 0.550 407 I N -4.622 115.955 120.570 0.012 0.000 4.310 407 I HA 0.267 4.437 4.170 0.000 0.000 0.328 407 I C 0.346 176.520 176.117 0.095 0.000 1.406 407 I CA -0.305 61.000 61.300 0.008 0.000 1.174 407 I CB 0.502 38.503 38.000 0.002 0.000 1.279 407 I HN 0.103 nan 8.210 nan 0.000 0.471 408 S N 1.712 117.473 115.700 0.103 0.000 3.706 408 S HA -0.248 4.222 4.470 0.000 0.000 0.363 408 S C 1.372 176.122 174.600 0.249 0.000 0.999 408 S CA 0.636 58.918 58.200 0.137 0.000 1.143 408 S CB -1.777 61.495 63.200 0.120 0.000 0.902 408 S HN 0.836 nan 8.310 nan 0.000 0.476 409 A N 1.326 124.275 122.820 0.215 0.000 2.019 409 A HA -0.148 4.173 4.320 0.000 0.000 0.219 409 A C 2.228 179.801 177.584 -0.017 0.000 1.164 409 A CA 1.523 53.640 52.037 0.133 0.000 0.644 409 A CB -0.350 18.688 19.000 0.063 0.000 0.805 409 A HN 0.838 nan 8.150 nan 0.000 0.449 410 E N 1.342 121.559 120.200 0.029 0.000 2.204 410 E HA -0.211 4.139 4.350 0.000 0.000 0.195 410 E C 1.254 177.857 176.600 0.005 0.000 0.990 410 E CA 1.547 57.950 56.400 0.004 0.000 0.821 410 E CB -0.563 29.148 29.700 0.017 0.000 0.750 410 E HN 0.666 nan 8.360 nan 0.000 0.477 411 K N 0.344 120.773 120.400 0.048 0.000 2.486 411 K HA 0.188 4.508 4.320 0.000 0.000 0.194 411 K C 1.613 178.218 176.600 0.009 0.000 1.033 411 K CA 0.758 57.083 56.287 0.064 0.000 1.004 411 K CB 0.211 32.793 32.500 0.136 0.000 0.798 411 K HN 0.211 nan 8.250 nan 0.000 0.495 412 A N 0.327 123.056 122.820 -0.151 0.000 2.303 412 A HA 0.322 4.642 4.320 0.000 0.000 0.217 412 A C 1.409 178.868 177.584 -0.210 0.000 1.205 412 A CA 0.600 52.452 52.037 -0.308 0.000 0.875 412 A CB 0.147 18.592 19.000 -0.925 0.000 0.910 412 A HN 0.333 nan 8.150 nan 0.000 0.501 413 G N -1.149 107.567 108.800 -0.140 0.000 2.195 413 G HA2 -0.217 3.743 3.960 0.000 0.000 0.246 413 G HA3 -0.217 3.743 3.960 0.000 0.000 0.246 413 G C 0.274 175.105 174.900 -0.115 0.000 0.984 413 G CA 0.050 45.096 45.100 -0.090 0.000 0.633 413 G HN 0.828 nan 8.290 nan 0.000 0.525 414 V N 1.625 121.425 119.914 -0.190 0.000 2.599 414 V HA 0.450 4.570 4.120 0.000 0.000 0.300 414 V C 1.087 177.128 176.094 -0.088 0.000 1.034 414 V CA 0.428 62.626 62.300 -0.171 0.000 1.115 414 V CB 0.982 32.650 31.823 -0.259 0.000 0.934 414 V HN 1.208 nan 8.190 nan 0.000 0.485 415 A N 5.648 128.434 122.820 -0.056 0.000 2.301 415 A HA 0.702 5.022 4.320 0.000 0.000 0.298 415 A C -0.465 177.117 177.584 -0.003 0.000 1.185 415 A CA -0.399 51.625 52.037 -0.022 0.000 0.830 415 A CB 0.937 19.930 19.000 -0.013 0.000 1.112 415 A HN 0.655 nan 8.150 nan 0.000 0.508 416 V N 2.294 122.213 119.914 0.009 0.000 2.628 416 V HA 0.500 4.620 4.120 0.000 0.000 0.306 416 V C 0.858 176.976 176.094 0.040 0.000 1.045 416 V CA -0.090 62.226 62.300 0.027 0.000 0.905 416 V CB 2.112 33.945 31.823 0.017 0.000 0.997 416 V HN 1.140 nan 8.190 nan 0.000 0.436 417 T N 0.017 114.614 114.554 0.073 0.000 2.856 417 T HA 0.065 4.415 4.350 0.000 0.000 0.306 417 T C 0.759 175.498 174.700 0.064 0.000 1.062 417 T CA -0.231 61.919 62.100 0.085 0.000 1.083 417 T CB 0.576 69.534 68.868 0.150 0.000 0.984 417 T HN 0.623 nan 8.240 nan 0.000 0.542 418 D N 0.369 120.804 120.400 0.058 0.000 2.218 418 D HA -0.053 4.587 4.640 0.000 0.000 0.204 418 D C 2.053 178.378 176.300 0.042 0.000 0.976 418 D CA 0.800 54.825 54.000 0.041 0.000 0.853 418 D CB -0.194 40.629 40.800 0.039 0.000 0.939 418 D HN 0.457 nan 8.370 nan 0.000 0.481 419 R N -0.283 120.268 120.500 0.084 0.000 2.189 419 R HA 0.060 4.400 4.340 0.000 0.000 0.218 419 R C 1.318 177.595 176.300 -0.039 0.000 1.074 419 R CA 1.211 57.367 56.100 0.093 0.000 0.991 419 R CB -0.192 30.258 30.300 0.251 0.000 0.883 419 R HN 0.233 nan 8.270 nan 0.000 0.457 420 G N -2.631 106.146 108.800 -0.038 0.000 2.192 420 G HA2 -0.198 3.762 3.960 0.000 0.000 0.193 420 G HA3 -0.198 3.762 3.960 0.000 0.000 0.193 420 G C 0.005 174.773 174.900 -0.221 0.000 0.999 420 G CA -0.179 44.824 45.100 -0.162 0.000 0.659 420 G HN 0.168 nan 8.290 nan 0.000 0.503 421 F N 0.391 120.342 119.950 0.002 0.000 2.370 421 F HA 0.706 5.233 4.527 0.000 0.000 0.319 421 F C 1.188 176.986 175.800 -0.003 0.000 1.129 421 F CA -0.872 57.127 58.000 -0.001 0.000 1.109 421 F CB 0.841 39.841 39.000 -0.000 0.000 1.262 421 F HN -0.104 nan 8.300 nan 0.000 0.534 422 I N 2.283 122.977 120.570 0.206 0.000 2.412 422 I HA 0.147 4.317 4.170 0.000 0.000 0.279 422 I C -0.367 175.809 176.117 0.099 0.000 1.063 422 I CA -0.623 60.737 61.300 0.102 0.000 1.193 422 I CB 0.273 38.307 38.000 0.056 0.000 1.370 422 I HN 0.526 nan 8.210 nan 0.000 0.479 423 E N 5.107 125.355 120.200 0.079 0.000 2.415 423 E HA 0.242 4.592 4.350 0.000 0.000 0.262 423 E C -0.413 176.208 176.600 0.035 0.000 1.038 423 E CA 0.015 56.442 56.400 0.044 0.000 0.921 423 E CB 1.997 31.713 29.700 0.026 0.000 0.950 423 E HN 0.232 nan 8.360 nan 0.000 0.438 424 V N 1.131 121.065 119.914 0.034 0.000 3.156 424 V HA 0.186 4.306 4.120 0.000 0.000 0.310 424 V C -1.141 174.986 176.094 0.055 0.000 1.234 424 V CA -0.714 61.611 62.300 0.041 0.000 1.065 424 V CB 2.465 34.312 31.823 0.040 0.000 1.088 424 V HN 0.878 nan 8.190 nan 0.000 0.451 425 D N 0.151 120.597 120.400 0.076 0.000 2.442 425 D HA 0.359 4.999 4.640 0.000 0.000 0.254 425 D C 0.316 176.693 176.300 0.127 0.000 1.069 425 D CA -0.689 53.369 54.000 0.096 0.000 1.017 425 D CB 0.935 41.796 40.800 0.102 0.000 1.172 425 D HN 0.275 nan 8.370 nan 0.000 0.561 426 K N -0.890 119.612 120.400 0.169 0.000 2.444 426 K HA -0.173 4.147 4.320 0.000 0.000 0.200 426 K C 1.334 178.063 176.600 0.216 0.000 1.045 426 K CA 1.403 57.833 56.287 0.238 0.000 0.934 426 K CB -0.192 32.484 32.500 0.292 0.000 0.756 426 K HN 0.416 nan 8.250 nan 0.000 0.477 427 Q N -0.882 119.001 119.800 0.138 0.000 2.319 427 Q HA 0.168 4.508 4.340 0.000 0.000 0.202 427 Q C 0.006 176.021 176.000 0.024 0.000 0.896 427 Q CA 0.015 55.831 55.803 0.022 0.000 0.942 427 Q CB 0.561 29.316 28.738 0.029 0.000 1.083 427 Q HN 0.154 nan 8.270 nan 0.000 0.510 428 M N -1.118 118.522 119.600 0.066 0.000 2.949 428 M HA -0.198 4.282 4.480 0.000 0.000 0.194 428 M C -0.289 176.157 176.300 0.242 0.000 0.618 428 M CA 1.247 56.585 55.300 0.064 0.000 0.742 428 M CB -1.406 31.145 32.600 -0.081 0.000 2.662 428 M HN 0.186 nan 8.290 nan 0.000 0.291 429 R N 1.464 122.160 120.500 0.328 0.000 2.623 429 R HA 0.342 4.682 4.340 0.000 0.000 0.271 429 R C 1.124 177.447 176.300 0.039 0.000 1.043 429 R CA 0.989 57.201 56.100 0.187 0.000 1.083 429 R CB 0.329 30.684 30.300 0.091 0.000 0.974 429 R HN 0.568 nan 8.270 nan 0.000 0.436 430 T N -1.842 112.674 114.554 -0.064 0.000 2.867 430 T HA 0.046 4.396 4.350 0.000 0.000 0.286 430 T C 1.326 175.987 174.700 -0.066 0.000 1.022 430 T CA -0.383 61.680 62.100 -0.061 0.000 0.933 430 T CB 0.485 69.288 68.868 -0.109 0.000 1.280 430 T HN 0.730 nan 8.240 nan 0.000 0.566 431 N N -0.617 118.049 118.700 -0.055 0.000 2.205 431 N HA -0.083 4.657 4.740 0.000 0.000 0.186 431 N C 0.171 175.644 175.510 -0.062 0.000 1.015 431 N CA 0.400 53.425 53.050 -0.042 0.000 0.862 431 N CB -0.385 38.084 38.487 -0.030 0.000 0.986 431 N HN 0.311 nan 8.380 nan 0.000 0.429 432 V N 2.403 122.249 119.914 -0.113 0.000 2.387 432 V HA 0.128 4.248 4.120 0.000 0.000 0.260 432 V C -1.341 174.662 176.094 -0.152 0.000 1.054 432 V CA -1.162 61.066 62.300 -0.120 0.000 0.967 432 V CB 1.064 32.757 31.823 -0.217 0.000 1.036 432 V HN 0.084 nan 8.190 nan 0.000 0.481 433 P HA -0.191 nan 4.420 nan 0.000 0.218 433 P C 0.989 178.206 177.300 -0.140 0.000 1.146 433 P CA 1.501 64.569 63.100 -0.054 0.000 0.820 433 P CB -0.020 31.701 31.700 0.034 0.000 0.778 434 H N -3.265 115.626 119.070 -0.298 0.000 2.594 434 H HA 0.339 4.895 4.556 0.000 0.000 0.279 434 H C 0.276 175.293 175.328 -0.518 0.000 1.042 434 H CA -0.349 55.491 56.048 -0.347 0.000 1.177 434 H CB -0.306 29.377 29.762 -0.131 0.000 1.524 434 H HN 0.144 nan 8.280 nan 0.000 0.537 435 I N 2.159 122.238 120.570 -0.818 0.000 2.411 435 I HA 0.227 4.397 4.170 0.000 0.000 0.284 435 I C -1.064 174.709 176.117 -0.574 0.000 1.012 435 I CA -0.923 59.945 61.300 -0.719 0.000 1.119 435 I CB 1.036 38.622 38.000 -0.691 0.000 1.261 435 I HN -0.079 nan 8.210 nan 0.000 0.448 436 Y N 4.708 124.901 120.300 -0.178 0.000 2.457 436 Y HA 0.775 5.325 4.550 0.000 0.000 0.333 436 Y C 0.358 176.189 175.900 -0.116 0.000 1.119 436 Y CA -0.980 57.044 58.100 -0.126 0.000 1.143 436 Y CB 1.590 39.982 38.460 -0.113 0.000 1.230 436 Y HN 0.513 nan 8.280 nan 0.000 0.469 437 A N 3.352 126.225 122.820 0.087 0.000 2.393 437 A HA 0.874 5.194 4.320 0.000 0.000 0.306 437 A C -0.956 176.624 177.584 -0.006 0.000 1.050 437 A CA -0.656 51.395 52.037 0.023 0.000 0.724 437 A CB 0.783 19.794 19.000 0.018 0.000 1.248 437 A HN 0.808 nan 8.150 nan 0.000 0.424 438 I N -1.013 119.532 120.570 -0.041 0.000 3.174 438 I HA 0.944 5.114 4.170 0.000 0.000 0.313 438 I C 0.484 176.555 176.117 -0.076 0.000 1.155 438 I CA -0.240 61.005 61.300 -0.092 0.000 0.977 438 I CB 2.008 39.926 38.000 -0.137 0.000 1.248 438 I HN 1.837 nan 8.210 nan 0.000 0.453 439 G N 2.876 111.616 108.800 -0.100 0.000 2.553 439 G HA2 -0.256 3.704 3.960 0.000 0.000 0.242 439 G HA3 -0.256 3.704 3.960 0.000 0.000 0.242 439 G C -0.026 174.872 174.900 -0.003 0.000 1.277 439 G CA 0.642 45.701 45.100 -0.068 0.000 0.910 439 G HN 0.862 nan 8.290 nan 0.000 0.576 440 D N -0.296 120.111 120.400 0.011 0.000 2.221 440 D HA -0.036 4.604 4.640 0.000 0.000 0.204 440 D C 2.314 178.698 176.300 0.140 0.000 0.982 440 D CA 1.187 55.232 54.000 0.076 0.000 0.857 440 D CB -0.054 40.769 40.800 0.038 0.000 0.934 440 D HN 0.481 nan 8.370 nan 0.000 0.475 441 I N -0.198 120.410 120.570 0.063 0.000 2.454 441 I HA -0.213 3.957 4.170 0.000 0.000 0.254 441 I C 1.944 178.200 176.117 0.232 0.000 1.156 441 I CA 0.726 62.052 61.300 0.043 0.000 1.433 441 I CB 0.254 38.250 38.000 -0.006 0.000 1.082 441 I HN -0.134 nan 8.210 nan 0.000 0.432 442 V N 0.290 120.340 119.914 0.227 0.000 2.346 442 V HA 0.207 4.327 4.120 0.000 0.000 0.244 442 V C 1.042 177.255 176.094 0.198 0.000 1.037 442 V CA 1.383 63.793 62.300 0.183 0.000 1.029 442 V CB -0.189 31.664 31.823 0.049 0.000 0.663 442 V HN 0.637 nan 8.190 nan 0.000 0.454 443 G N -1.841 107.062 108.800 0.172 0.000 2.313 443 G HA2 0.271 4.231 3.960 0.000 0.000 0.296 443 G HA3 0.271 4.231 3.960 0.000 0.000 0.296 443 G C -1.684 173.165 174.900 -0.084 0.000 1.356 443 G CA -0.682 44.264 45.100 -0.257 0.000 0.833 443 G HN -0.072 nan 8.290 nan 0.000 0.552 444 Q N 0.363 120.051 119.800 -0.187 0.000 2.417 444 Q HA 0.370 4.710 4.340 0.000 0.000 0.241 444 Q C -1.818 174.167 176.000 -0.025 0.000 1.008 444 Q CA -0.919 54.859 55.803 -0.042 0.000 0.901 444 Q CB 1.004 29.708 28.738 -0.056 0.000 1.259 444 Q HN 0.497 nan 8.270 nan 0.000 0.489 445 P HA 0.189 nan 4.420 nan 0.000 0.281 445 P C -0.758 176.540 177.300 -0.003 0.000 1.252 445 P CA -0.090 63.015 63.100 0.007 0.000 0.778 445 P CB 0.494 32.193 31.700 -0.001 0.000 0.895 446 M N 4.159 123.772 119.600 0.022 0.000 2.429 446 M HA 0.231 4.711 4.480 0.000 0.000 0.334 446 M C -0.194 176.073 176.300 -0.056 0.000 1.560 446 M CA 0.587 55.893 55.300 0.010 0.000 1.291 446 M CB -0.457 32.174 32.600 0.052 0.000 1.754 446 M HN 0.229 nan 8.290 nan 0.000 0.456 447 L N 1.445 122.584 121.223 -0.139 0.000 2.464 447 L HA 0.492 4.832 4.340 0.000 0.000 0.266 447 L C 0.919 177.591 176.870 -0.329 0.000 0.965 447 L CA -0.553 54.118 54.840 -0.282 0.000 0.833 447 L CB 1.969 43.689 42.059 -0.565 0.000 1.296 447 L HN 0.726 nan 8.230 nan 0.000 0.405 448 A N 1.789 124.463 122.820 -0.244 0.000 1.986 448 A HA -0.222 4.098 4.320 0.000 0.000 0.220 448 A C 1.967 179.462 177.584 -0.148 0.000 1.171 448 A CA 2.090 54.035 52.037 -0.153 0.000 0.640 448 A CB -0.870 18.087 19.000 -0.073 0.000 0.811 448 A HN 0.953 nan 8.150 nan 0.000 0.451 449 H N -1.133 117.959 119.070 0.037 0.000 2.428 449 H HA -0.017 4.539 4.556 0.000 0.000 0.296 449 H C 1.962 177.391 175.328 0.168 0.000 1.062 449 H CA 1.273 57.376 56.048 0.092 0.000 1.350 449 H CB -0.404 29.416 29.762 0.097 0.000 1.403 449 H HN 0.577 nan 8.280 nan 0.000 0.533 450 K N 1.745 122.129 120.400 -0.027 0.000 1.991 450 K HA -0.131 4.189 4.320 0.000 0.000 0.212 450 K C 2.576 179.181 176.600 0.007 0.000 1.049 450 K CA 1.535 57.895 56.287 0.122 0.000 0.932 450 K CB -0.288 32.218 32.500 0.011 0.000 0.717 450 K HN 0.231 nan 8.250 nan 0.000 0.441 451 A N 0.791 123.557 122.820 -0.090 0.000 1.917 451 A HA -0.137 4.183 4.320 0.000 0.000 0.219 451 A C 2.276 179.780 177.584 -0.133 0.000 1.182 451 A CA 1.919 53.876 52.037 -0.133 0.000 0.633 451 A CB -0.755 18.172 19.000 -0.123 0.000 0.819 451 A HN 0.233 nan 8.150 nan 0.000 0.448 452 V N -0.372 119.484 119.914 -0.097 0.000 2.407 452 V HA -0.254 3.866 4.120 0.000 0.000 0.248 452 V C 2.407 178.422 176.094 -0.132 0.000 1.055 452 V CA 2.025 64.234 62.300 -0.151 0.000 1.049 452 V CB -1.043 30.669 31.823 -0.185 0.000 0.662 452 V HN 0.648 nan 8.190 nan 0.000 0.455 453 H N 0.554 119.599 119.070 -0.041 0.000 2.276 453 H HA -0.107 4.449 4.556 0.000 0.000 0.301 453 H C 2.420 177.671 175.328 -0.128 0.000 1.073 453 H CA 1.899 57.971 56.048 0.041 0.000 1.311 453 H CB -0.115 29.901 29.762 0.423 0.000 1.379 453 H HN 0.562 nan 8.280 nan 0.000 0.494 454 E N 0.134 120.054 120.200 -0.466 0.000 2.097 454 E HA -0.161 4.189 4.350 0.000 0.000 0.196 454 E C 2.468 178.917 176.600 -0.252 0.000 1.000 454 E CA 0.738 56.778 56.400 -0.599 0.000 0.804 454 E CB -0.315 29.009 29.700 -0.626 0.000 0.740 454 E HN 0.472 nan 8.360 nan 0.000 0.454 455 G N 1.129 109.824 108.800 -0.175 0.000 2.513 455 G HA2 -0.311 3.649 3.960 0.000 0.000 0.219 455 G HA3 -0.311 3.649 3.960 0.000 0.000 0.219 455 G C 1.101 175.940 174.900 -0.101 0.000 1.160 455 G CA 1.521 46.534 45.100 -0.145 0.000 0.767 455 G HN 0.281 nan 8.290 nan 0.000 0.571 456 H N -0.359 118.605 119.070 -0.177 0.000 2.428 456 H HA 0.042 4.598 4.556 0.000 0.000 0.296 456 H C 2.765 178.027 175.328 -0.111 0.000 1.062 456 H CA 1.093 57.066 56.048 -0.124 0.000 1.350 456 H CB -0.472 29.240 29.762 -0.083 0.000 1.403 456 H HN 0.307 nan 8.280 nan 0.000 0.533 457 V N -0.727 119.203 119.914 0.027 0.000 2.270 457 V HA -0.155 3.965 4.120 0.000 0.000 0.245 457 V C 2.367 178.330 176.094 -0.218 0.000 1.043 457 V CA 1.849 64.124 62.300 -0.042 0.000 1.014 457 V CB -1.209 30.628 31.823 0.022 0.000 0.645 457 V HN 0.393 nan 8.190 nan 0.000 0.447 458 A N 0.629 123.258 122.820 -0.318 0.000 1.940 458 A HA 0.014 4.334 4.320 0.000 0.000 0.219 458 A C 2.539 179.784 177.584 -0.564 0.000 1.176 458 A CA 2.627 54.281 52.037 -0.638 0.000 0.631 458 A CB -1.226 17.454 19.000 -0.533 0.000 0.814 458 A HN 1.131 nan 8.150 nan 0.000 0.446 459 A N -0.224 122.401 122.820 -0.325 0.000 1.902 459 A HA -0.187 4.133 4.320 0.000 0.000 0.217 459 A C 1.927 179.372 177.584 -0.232 0.000 1.181 459 A CA 1.697 53.584 52.037 -0.249 0.000 0.623 459 A CB -0.514 18.359 19.000 -0.212 0.000 0.818 459 A HN 0.651 nan 8.150 nan 0.000 0.443 460 E N -0.127 119.954 120.200 -0.198 0.000 2.051 460 E HA -0.176 4.174 4.350 0.000 0.000 0.192 460 E C 1.847 178.330 176.600 -0.195 0.000 0.991 460 E CA 1.044 57.352 56.400 -0.153 0.000 0.799 460 E CB -0.214 29.480 29.700 -0.009 0.000 0.748 460 E HN 0.540 nan 8.360 nan 0.000 0.449 461 N N 0.880 119.440 118.700 -0.233 0.000 2.036 461 N HA -0.176 4.564 4.740 0.000 0.000 0.195 461 N C 1.933 177.395 175.510 -0.081 0.000 1.037 461 N CA 1.132 54.080 53.050 -0.169 0.000 0.855 461 N CB -0.865 37.446 38.487 -0.294 0.000 1.033 461 N HN 0.209 nan 8.380 nan 0.000 0.423 462 C N 0.859 120.073 119.300 -0.144 0.000 2.398 462 C HA -0.094 4.366 4.460 0.000 0.000 0.279 462 C C 2.312 177.277 174.990 -0.043 0.000 1.250 462 C CA 0.792 59.827 59.018 0.028 0.000 1.786 462 C CB -1.375 26.360 27.740 -0.009 0.000 2.018 462 C HN 0.482 nan 8.230 nan 0.000 0.494 463 A N -0.793 121.914 122.820 -0.188 0.000 2.337 463 A HA 0.461 4.781 4.320 0.000 0.000 0.227 463 A C 1.663 179.048 177.584 -0.333 0.000 1.259 463 A CA 1.026 52.879 52.037 -0.306 0.000 0.870 463 A CB -0.754 17.927 19.000 -0.532 0.000 0.927 463 A HN 1.227 nan 8.150 nan 0.000 0.497 464 G N -0.564 108.156 108.800 -0.133 0.000 2.168 464 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 464 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 464 G C 0.051 175.026 174.900 0.125 0.000 0.997 464 G CA 0.688 45.791 45.100 0.006 0.000 0.708 464 G HN 0.831 nan 8.290 nan 0.000 0.520 465 H N 0.438 119.503 119.070 -0.009 0.000 2.551 465 H HA 0.422 4.979 4.556 0.000 0.000 0.358 465 H C 0.199 175.498 175.328 -0.048 0.000 1.151 465 H CA -0.528 55.510 56.048 -0.018 0.000 1.374 465 H CB 0.750 30.499 29.762 -0.020 0.000 1.473 465 H HN 0.045 nan 8.280 nan 0.000 0.574 466 K N 1.882 122.320 120.400 0.064 0.000 2.253 466 K HA 0.533 4.853 4.320 0.000 0.000 0.277 466 K C -0.790 175.674 176.600 -0.226 0.000 1.053 466 K CA -0.536 55.702 56.287 -0.081 0.000 0.892 466 K CB 1.716 34.195 32.500 -0.034 0.000 1.102 466 K HN 0.548 nan 8.250 nan 0.000 0.469 467 A N 3.773 126.367 122.820 -0.377 0.000 2.355 467 A HA 0.692 5.012 4.320 0.000 0.000 0.317 467 A C -1.482 175.751 177.584 -0.586 0.000 1.094 467 A CA -0.773 51.066 52.037 -0.331 0.000 0.764 467 A CB 0.732 19.664 19.000 -0.113 0.000 1.230 467 A HN 0.588 nan 8.150 nan 0.000 0.448 468 Y N 0.436 120.787 120.300 0.085 0.000 2.409 468 Y HA 0.501 5.051 4.550 0.000 0.000 0.339 468 Y C -0.169 175.832 175.900 0.169 0.000 1.033 468 Y CA -0.984 57.178 58.100 0.103 0.000 1.094 468 Y CB 1.394 39.896 38.460 0.071 0.000 1.210 468 Y HN 0.620 nan 8.280 nan 0.000 0.456 469 F N 4.667 124.698 119.950 0.135 0.000 2.490 469 F HA 0.104 4.631 4.527 0.000 0.000 0.357 469 F C 0.549 176.408 175.800 0.098 0.000 1.166 469 F CA -1.257 56.792 58.000 0.082 0.000 1.116 469 F CB -0.083 38.948 39.000 0.053 0.000 1.171 469 F HN 0.614 nan 8.300 nan 0.000 0.576 470 D N 3.055 123.460 120.400 0.008 0.000 2.379 470 D HA 0.176 4.816 4.640 0.000 0.000 0.208 470 D C 0.687 176.853 176.300 -0.222 0.000 1.065 470 D CA -0.007 53.956 54.000 -0.061 0.000 0.848 470 D CB -0.438 40.375 40.800 0.022 0.000 0.949 470 D HN 0.422 nan 8.370 nan 0.000 0.509 471 A N 1.288 123.846 122.820 -0.437 0.000 2.546 471 A HA 0.201 4.521 4.320 0.000 0.000 0.243 471 A C 1.377 178.725 177.584 -0.393 0.000 1.063 471 A CA -0.152 51.612 52.037 -0.455 0.000 0.757 471 A CB 0.132 18.742 19.000 -0.650 0.000 0.991 471 A HN 0.394 nan 8.150 nan 0.000 0.503 472 R N 1.740 122.092 120.500 -0.247 0.000 2.254 472 R HA 0.346 4.686 4.340 0.000 0.000 0.195 472 R C 0.009 176.211 176.300 -0.163 0.000 0.957 472 R CA 0.275 56.269 56.100 -0.177 0.000 1.024 472 R CB -0.058 30.171 30.300 -0.118 0.000 0.952 472 R HN 0.367 nan 8.270 nan 0.000 0.484 473 V N 1.551 121.349 119.914 -0.194 0.000 2.760 473 V HA 0.467 4.587 4.120 0.000 0.000 0.309 473 V C -1.454 174.540 176.094 -0.168 0.000 1.077 473 V CA -0.973 61.236 62.300 -0.152 0.000 0.910 473 V CB 2.350 34.096 31.823 -0.127 0.000 1.008 473 V HN 0.133 nan 8.190 nan 0.000 0.424 474 I N 7.465 127.963 120.570 -0.120 0.000 2.447 474 I HA 0.446 4.616 4.170 0.000 0.000 0.287 474 I C -2.318 173.718 176.117 -0.136 0.000 1.023 474 I CA -1.836 59.419 61.300 -0.074 0.000 1.083 474 I CB 2.382 40.414 38.000 0.053 0.000 1.245 474 I HN 0.474 nan 8.210 nan 0.000 0.434 475 P HA 0.209 nan 4.420 nan 0.000 0.271 475 P C -0.121 176.939 177.300 -0.400 0.000 1.216 475 P CA -0.092 62.783 63.100 -0.375 0.000 0.771 475 P CB 0.829 32.256 31.700 -0.456 0.000 0.864 476 G N 0.983 109.270 108.800 -0.854 0.000 2.420 476 G HA2 0.608 4.568 3.960 0.000 0.000 0.331 476 G HA3 0.608 4.568 3.960 0.000 0.000 0.331 476 G C -1.450 172.829 174.900 -1.035 0.000 1.168 476 G CA -0.632 43.859 45.100 -1.016 0.000 0.936 476 G HN 0.362 nan 8.290 nan 0.000 0.479 477 V N 0.539 120.131 119.914 -0.536 0.000 2.655 477 V HA 0.628 4.748 4.120 0.000 0.000 0.301 477 V C 0.098 176.003 176.094 -0.316 0.000 1.082 477 V CA -1.013 61.005 62.300 -0.470 0.000 0.899 477 V CB 1.381 32.733 31.823 -0.785 0.000 1.014 477 V HN 1.194 nan 8.190 nan 0.000 0.429 478 A N 3.441 126.194 122.820 -0.111 0.000 2.276 478 A HA 0.690 5.010 4.320 0.000 0.000 0.300 478 A C -0.479 177.007 177.584 -0.163 0.000 1.235 478 A CA -0.138 51.860 52.037 -0.064 0.000 0.867 478 A CB 0.028 18.973 19.000 -0.092 0.000 1.137 478 A HN 0.843 nan 8.150 nan 0.000 0.527 479 Y N 2.469 122.799 120.300 0.050 0.000 2.676 479 Y HA 0.089 4.639 4.550 0.000 0.000 0.331 479 Y C 1.683 177.645 175.900 0.102 0.000 1.128 479 Y CA 0.374 58.519 58.100 0.076 0.000 1.360 479 Y CB -0.483 38.019 38.460 0.071 0.000 1.176 479 Y HN 0.782 nan 8.280 nan 0.000 0.518 480 T N -3.066 111.594 114.554 0.178 0.000 2.773 480 T HA 0.249 4.599 4.350 0.000 0.000 0.337 480 T C 0.353 175.233 174.700 0.299 0.000 1.086 480 T CA -0.763 61.488 62.100 0.251 0.000 0.998 480 T CB 0.700 69.707 68.868 0.232 0.000 1.281 480 T HN 0.073 nan 8.240 nan 0.000 0.525 481 S N 2.822 118.763 115.700 0.402 0.000 2.733 481 S HA 0.449 4.919 4.470 0.000 0.000 0.307 481 S C -2.477 172.274 174.600 0.252 0.000 1.127 481 S CA -1.117 57.249 58.200 0.278 0.000 1.097 481 S CB 1.266 64.588 63.200 0.203 0.000 1.003 481 S HN 0.603 nan 8.310 nan 0.000 0.477 482 P HA 0.163 nan 4.420 nan 0.000 0.273 482 P C -0.782 176.642 177.300 0.207 0.000 1.250 482 P CA -0.437 62.770 63.100 0.179 0.000 0.793 482 P CB 0.723 32.456 31.700 0.055 0.000 1.011 483 E N -0.221 120.043 120.200 0.106 0.000 2.338 483 E HA 0.245 4.595 4.350 0.000 0.000 0.272 483 E C -0.507 176.078 176.600 -0.024 0.000 1.029 483 E CA -0.688 55.733 56.400 0.034 0.000 0.872 483 E CB 0.670 30.361 29.700 -0.016 0.000 1.015 483 E HN 0.160 nan 8.360 nan 0.000 0.417 484 V N 2.716 122.610 119.914 -0.034 0.000 2.334 484 V HA 0.404 4.524 4.120 0.000 0.000 0.267 484 V C -0.009 176.178 176.094 0.155 0.000 1.040 484 V CA -0.465 61.824 62.300 -0.019 0.000 0.866 484 V CB 0.715 32.487 31.823 -0.084 0.000 1.019 484 V HN 0.717 nan 8.190 nan 0.000 0.468 485 A N 6.208 129.107 122.820 0.132 0.000 2.330 485 A HA 0.959 5.280 4.320 0.000 0.000 0.327 485 A C -0.887 176.934 177.584 0.396 0.000 1.155 485 A CA -0.625 51.516 52.037 0.174 0.000 0.803 485 A CB 1.017 20.002 19.000 -0.027 0.000 1.208 485 A HN 1.068 nan 8.150 nan 0.000 0.477 486 W N 0.706 121.938 121.300 -0.113 0.000 3.042 486 W HA 0.764 5.424 4.660 0.000 0.000 0.342 486 W C -1.633 174.842 176.519 -0.073 0.000 1.240 486 W CA -1.300 55.993 57.345 -0.086 0.000 1.166 486 W CB 1.122 30.539 29.460 -0.072 0.000 1.469 486 W HN 0.611 nan 8.180 nan 0.000 0.579 487 V N 0.689 120.653 119.914 0.082 0.000 3.242 487 V HA 0.867 4.987 4.120 0.000 0.000 0.298 487 V C 0.651 176.761 176.094 0.027 0.000 1.352 487 V CA -0.345 61.917 62.300 -0.063 0.000 1.052 487 V CB 0.436 32.203 31.823 -0.094 0.000 1.101 487 V HN 1.803 nan 8.190 nan 0.000 0.446 488 G N 1.421 110.206 108.800 -0.024 0.000 2.602 488 G HA2 -0.256 3.704 3.960 0.000 0.000 0.306 488 G HA3 -0.256 3.704 3.960 0.000 0.000 0.306 488 G C 0.031 174.953 174.900 0.037 0.000 1.301 488 G CA 0.952 46.044 45.100 -0.012 0.000 0.974 488 G HN 1.351 nan 8.290 nan 0.000 0.547 489 E N 1.063 121.270 120.200 0.012 0.000 2.452 489 E HA 0.469 4.820 4.350 0.000 0.000 0.261 489 E C 0.997 177.624 176.600 0.046 0.000 0.987 489 E CA 0.951 57.364 56.400 0.022 0.000 0.926 489 E CB 0.314 30.012 29.700 -0.003 0.000 0.934 489 E HN 0.887 nan 8.360 nan 0.000 0.452 490 T N 0.524 115.109 114.554 0.051 0.000 2.930 490 T HA 0.339 4.689 4.350 0.000 0.000 0.290 490 T C 0.798 175.504 174.700 0.009 0.000 1.052 490 T CA -0.795 61.327 62.100 0.037 0.000 1.017 490 T CB 1.314 70.190 68.868 0.013 0.000 1.137 490 T HN 0.503 nan 8.240 nan 0.000 0.511 491 E N 0.068 120.265 120.200 -0.005 0.000 2.085 491 E HA -0.120 4.230 4.350 0.000 0.000 0.194 491 E C 1.884 178.478 176.600 -0.010 0.000 0.994 491 E CA 1.454 57.851 56.400 -0.005 0.000 0.801 491 E CB -0.571 29.123 29.700 -0.010 0.000 0.743 491 E HN 0.624 nan 8.360 nan 0.000 0.453 492 L N 0.801 122.011 121.223 -0.023 0.000 2.027 492 L HA -0.150 4.190 4.340 0.000 0.000 0.206 492 L C 2.624 179.491 176.870 -0.006 0.000 1.074 492 L CA 1.501 56.329 54.840 -0.020 0.000 0.745 492 L CB -1.184 40.855 42.059 -0.035 0.000 0.898 492 L HN 0.043 nan 8.230 nan 0.000 0.433 493 S N 1.054 116.757 115.700 0.004 0.000 2.359 493 S HA -0.293 4.177 4.470 0.000 0.000 0.223 493 S C 2.256 176.861 174.600 0.009 0.000 1.039 493 S CA 1.208 59.416 58.200 0.014 0.000 1.042 493 S CB -1.136 62.081 63.200 0.028 0.000 0.915 493 S HN 0.426 nan 8.310 nan 0.000 0.439 494 A N 2.269 125.095 122.820 0.009 0.000 1.873 494 A HA -0.184 4.137 4.320 0.000 0.000 0.218 494 A C 2.279 179.866 177.584 0.006 0.000 1.193 494 A CA 2.228 54.270 52.037 0.009 0.000 0.629 494 A CB -0.996 18.011 19.000 0.011 0.000 0.826 494 A HN 0.590 nan 8.150 nan 0.000 0.447 495 K N -0.580 119.821 120.400 0.002 0.000 2.211 495 K HA -0.074 4.246 4.320 0.000 0.000 0.204 495 K C 2.028 178.628 176.600 -0.000 0.000 1.047 495 K CA 1.237 57.523 56.287 -0.000 0.000 0.935 495 K CB -0.299 32.198 32.500 -0.005 0.000 0.728 495 K HN 0.471 nan 8.250 nan 0.000 0.452 496 A N 0.223 123.043 122.820 0.000 0.000 1.840 496 A HA -0.133 4.187 4.320 0.000 0.000 0.214 496 A C 2.054 179.640 177.584 0.002 0.000 1.198 496 A CA 1.900 53.938 52.037 0.001 0.000 0.608 496 A CB -0.940 18.061 19.000 0.002 0.000 0.839 496 A HN 0.437 nan 8.150 nan 0.000 0.443 497 S N -0.909 114.793 115.700 0.004 0.000 2.507 497 S HA 0.257 4.727 4.470 0.000 0.000 0.235 497 S C 1.202 175.805 174.600 0.004 0.000 0.988 497 S CA 1.267 59.469 58.200 0.004 0.000 0.944 497 S CB -0.592 62.611 63.200 0.005 0.000 0.762 497 S HN 2.061 nan 8.310 nan 0.000 0.526 498 A N 0.506 123.329 122.820 0.004 0.000 2.832 498 A HA -0.252 4.069 4.320 0.000 0.000 0.280 498 A C 0.612 178.200 177.584 0.007 0.000 1.464 498 A CA 1.115 53.155 52.037 0.005 0.000 0.804 498 A CB -2.472 16.530 19.000 0.003 0.000 1.020 498 A HN 0.878 nan 8.150 nan 0.000 0.563 499 R N 0.307 120.812 120.500 0.009 0.000 2.694 499 R HA 0.437 4.777 4.340 0.000 0.000 0.268 499 R C 0.267 176.577 176.300 0.016 0.000 1.061 499 R CA 0.733 56.840 56.100 0.012 0.000 1.133 499 R CB 0.377 30.684 30.300 0.012 0.000 1.020 499 R HN 0.557 nan 8.270 nan 0.000 0.475 500 K N 3.915 124.327 120.400 0.020 0.000 2.293 500 K HA 0.371 4.691 4.320 0.000 0.000 0.267 500 K C -1.069 175.554 176.600 0.038 0.000 1.010 500 K CA -0.492 55.810 56.287 0.025 0.000 0.875 500 K CB 0.766 33.279 32.500 0.021 0.000 1.106 500 K HN 0.587 nan 8.250 nan 0.000 0.450 501 I N 1.991 122.587 120.570 0.043 0.000 3.170 501 I HA 0.347 4.517 4.170 0.000 0.000 0.312 501 I C -0.654 175.515 176.117 0.086 0.000 1.085 501 I CA -0.883 60.458 61.300 0.068 0.000 0.999 501 I CB 2.848 40.877 38.000 0.048 0.000 1.233 501 I HN 0.638 nan 8.210 nan 0.000 0.467 502 T N 3.674 118.315 114.554 0.144 0.000 3.009 502 T HA 0.269 4.619 4.350 0.000 0.000 0.346 502 T C -0.900 173.959 174.700 0.266 0.000 1.092 502 T CA -0.809 61.394 62.100 0.172 0.000 1.080 502 T CB 0.329 69.296 68.868 0.165 0.000 1.037 502 T HN 0.416 nan 8.240 nan 0.000 0.487 503 K N 1.483 121.983 120.400 0.167 0.000 2.143 503 K HA 0.813 5.133 4.320 0.000 0.000 0.272 503 K C -0.783 175.933 176.600 0.193 0.000 1.001 503 K CA -0.888 55.504 56.287 0.175 0.000 0.915 503 K CB 1.775 34.328 32.500 0.089 0.000 1.047 503 K HN 0.418 nan 8.250 nan 0.000 0.458 504 A N 3.396 126.373 122.820 0.263 0.000 2.293 504 A HA 0.208 4.528 4.320 0.000 0.000 0.312 504 A C -0.840 176.864 177.584 0.201 0.000 1.309 504 A CA -0.874 51.300 52.037 0.228 0.000 0.839 504 A CB 0.366 19.550 19.000 0.307 0.000 1.155 504 A HN 0.839 nan 8.150 nan 0.000 0.501 505 N N 2.320 121.097 118.700 0.128 0.000 2.421 505 N HA 0.440 5.180 4.740 0.000 0.000 0.285 505 N C -1.746 173.889 175.510 0.208 0.000 1.027 505 N CA -0.377 52.746 53.050 0.122 0.000 0.918 505 N CB 1.014 39.428 38.487 -0.123 0.000 1.152 505 N HN 0.425 nan 8.380 nan 0.000 0.485 506 F N 5.117 125.181 119.950 0.189 0.000 2.402 506 F HA 0.565 5.092 4.527 0.000 0.000 0.355 506 F C -2.364 173.639 175.800 0.338 0.000 1.123 506 F CA -2.143 55.984 58.000 0.211 0.000 1.021 506 F CB 1.670 40.796 39.000 0.210 0.000 1.160 506 F HN 0.369 nan 8.300 nan 0.000 0.451 507 P HA 0.027 nan 4.420 nan 0.000 0.276 507 P C -0.375 176.913 177.300 -0.020 0.000 1.230 507 P CA 0.000 63.060 63.100 -0.068 0.000 0.776 507 P CB 0.483 32.075 31.700 -0.180 0.000 0.888 508 W N 2.706 124.005 121.300 -0.002 0.000 2.800 508 W HA 0.109 4.769 4.660 0.000 0.000 0.249 508 W C 2.103 178.623 176.519 0.002 0.000 1.294 508 W CA 0.561 57.950 57.345 0.073 0.000 1.402 508 W CB -1.533 28.002 29.460 0.125 0.000 1.126 508 W HN 0.396 nan 8.180 nan 0.000 0.652 509 A N 0.321 123.237 122.820 0.160 0.000 2.024 509 A HA -0.007 4.313 4.320 0.000 0.000 0.220 509 A C 2.154 179.741 177.584 0.005 0.000 1.164 509 A CA 2.110 54.183 52.037 0.061 0.000 0.643 509 A CB -0.758 18.250 19.000 0.014 0.000 0.806 509 A HN 0.106 nan 8.150 nan 0.000 0.451 510 A N -1.123 121.644 122.820 -0.089 0.000 2.218 510 A HA 0.334 4.654 4.320 0.000 0.000 0.209 510 A C 1.346 178.979 177.584 0.082 0.000 1.168 510 A CA 0.746 52.727 52.037 -0.093 0.000 0.804 510 A CB -0.306 18.456 19.000 -0.396 0.000 0.834 510 A HN 0.401 nan 8.150 nan 0.000 0.482 511 S N -0.111 115.666 115.700 0.128 0.000 2.439 511 S HA 0.425 4.895 4.470 0.000 0.000 0.282 511 S C 1.523 176.175 174.600 0.086 0.000 1.170 511 S CA -0.022 58.285 58.200 0.178 0.000 1.054 511 S CB 0.870 64.109 63.200 0.064 0.000 0.956 511 S HN 0.476 nan 8.310 nan 0.000 0.490 512 G N 4.901 113.766 108.800 0.108 0.000 2.476 512 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 512 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 512 G C 1.441 176.331 174.900 -0.018 0.000 1.164 512 G CA 1.055 46.189 45.100 0.056 0.000 0.768 512 G HN 0.703 nan 8.290 nan 0.000 0.560 513 R N 0.690 121.140 120.500 -0.083 0.000 2.081 513 R HA 0.083 4.423 4.340 0.000 0.000 0.235 513 R C 2.861 179.110 176.300 -0.085 0.000 1.131 513 R CA 1.706 57.736 56.100 -0.117 0.000 0.960 513 R CB -0.556 29.634 30.300 -0.184 0.000 0.856 513 R HN 0.288 nan 8.270 nan 0.000 0.436 514 A N 0.285 123.048 122.820 -0.096 0.000 1.930 514 A HA -0.089 4.231 4.320 0.000 0.000 0.217 514 A C 2.169 179.790 177.584 0.062 0.000 1.175 514 A CA 1.373 53.414 52.037 0.007 0.000 0.627 514 A CB -0.500 18.553 19.000 0.087 0.000 0.815 514 A HN 0.355 nan 8.150 nan 0.000 0.443 515 I N -0.277 120.319 120.570 0.044 0.000 2.113 515 I HA -0.278 3.892 4.170 0.000 0.000 0.238 515 I C 3.004 179.135 176.117 0.023 0.000 1.070 515 I CA 1.125 62.450 61.300 0.041 0.000 1.332 515 I CB -0.447 37.576 38.000 0.038 0.000 1.044 515 I HN 0.350 nan 8.210 nan 0.000 0.402 516 A N 0.521 123.346 122.820 0.008 0.000 1.986 516 A HA -0.234 4.086 4.320 0.000 0.000 0.220 516 A C 1.902 179.492 177.584 0.010 0.000 1.171 516 A CA 2.006 54.044 52.037 0.002 0.000 0.640 516 A CB -0.844 18.147 19.000 -0.015 0.000 0.811 516 A HN 0.564 nan 8.150 nan 0.000 0.451 517 N N -1.112 117.597 118.700 0.016 0.000 2.280 517 N HA 0.195 4.935 4.740 0.000 0.000 0.192 517 N C 0.764 176.298 175.510 0.039 0.000 1.109 517 N CA 0.444 53.513 53.050 0.031 0.000 0.855 517 N CB 0.221 38.731 38.487 0.038 0.000 0.974 517 N HN 0.583 nan 8.380 nan 0.000 0.482 518 G N 1.969 110.788 108.800 0.030 0.000 2.295 518 G HA2 -0.279 3.681 3.960 0.000 0.000 0.287 518 G HA3 -0.279 3.681 3.960 0.000 0.000 0.287 518 G C 0.261 175.175 174.900 0.024 0.000 1.055 518 G CA 0.359 45.463 45.100 0.006 0.000 0.922 518 G HN 0.510 nan 8.290 nan 0.000 0.503 519 C N -0.458 118.909 119.300 0.111 0.000 3.206 519 C HA 0.544 5.004 4.460 0.000 0.000 0.206 519 C C 0.848 176.017 174.990 0.297 0.000 1.836 519 C CA -0.578 58.554 59.018 0.190 0.000 1.382 519 C CB -0.297 27.629 27.740 0.309 0.000 2.405 519 C HN 0.556 nan 8.230 nan 0.000 0.516 520 D N 0.854 121.371 120.400 0.195 0.000 2.328 520 D HA -0.075 4.565 4.640 0.000 0.000 0.221 520 D C 1.285 177.698 176.300 0.189 0.000 1.072 520 D CA 0.155 54.296 54.000 0.235 0.000 0.850 520 D CB 0.154 41.033 40.800 0.133 0.000 0.922 520 D HN 0.704 nan 8.370 nan 0.000 0.516 521 K N 0.313 120.788 120.400 0.124 0.000 2.400 521 K HA 0.199 4.519 4.320 0.000 0.000 0.194 521 K C -1.996 174.615 176.600 0.018 0.000 1.033 521 K CA -0.191 56.131 56.287 0.059 0.000 1.021 521 K CB -0.799 31.712 32.500 0.019 0.000 0.808 521 K HN 0.193 nan 8.250 nan 0.000 0.505 522 P HA 0.368 nan 4.420 nan 0.000 0.284 522 P C -0.729 176.193 177.300 -0.631 0.000 1.287 522 P CA -0.768 62.029 63.100 -0.504 0.000 0.824 522 P CB 0.649 31.845 31.700 -0.840 0.000 1.180 523 F N -4.285 115.024 119.950 -1.069 0.000 2.741 523 F HA 0.651 5.178 4.527 0.000 0.000 0.311 523 F C -1.521 174.102 175.800 -0.295 0.000 1.149 523 F CA -0.811 56.828 58.000 -0.602 0.000 0.930 523 F CB 0.536 39.458 39.000 -0.130 0.000 1.312 523 F HN 0.021 nan 8.300 nan 0.000 0.450 524 T N 2.337 117.206 114.554 0.525 0.000 2.771 524 T HA 0.417 4.767 4.350 0.000 0.000 0.281 524 T C -1.073 173.936 174.700 0.515 0.000 0.982 524 T CA -0.724 61.647 62.100 0.451 0.000 0.978 524 T CB 1.031 70.220 68.868 0.536 0.000 0.930 524 T HN 0.771 nan 8.240 nan 0.000 0.447 525 K N 4.024 124.653 120.400 0.383 0.000 2.426 525 K HA 0.500 4.821 4.320 0.000 0.000 0.254 525 K C -1.716 174.984 176.600 0.167 0.000 0.936 525 K CA -0.818 55.669 56.287 0.334 0.000 0.801 525 K CB 1.039 33.812 32.500 0.455 0.000 1.139 525 K HN 0.274 nan 8.250 nan 0.000 0.424 526 L N 5.881 127.180 121.223 0.127 0.000 2.313 526 L HA 0.512 4.852 4.340 0.000 0.000 0.283 526 L C -0.225 176.560 176.870 -0.141 0.000 1.013 526 L CA -0.670 54.145 54.840 -0.042 0.000 0.816 526 L CB 1.310 43.409 42.059 0.067 0.000 1.236 526 L HN 0.676 nan 8.230 nan 0.000 0.419 527 I N 0.163 120.523 120.570 -0.349 0.000 2.474 527 I HA 0.716 4.886 4.170 0.000 0.000 0.294 527 I C -1.311 174.490 176.117 -0.527 0.000 1.005 527 I CA -0.310 60.859 61.300 -0.219 0.000 1.113 527 I CB 1.641 39.602 38.000 -0.064 0.000 1.289 527 I HN 0.264 nan 8.210 nan 0.000 0.436 528 F N 2.828 122.796 119.950 0.030 0.000 2.561 528 F HA 0.374 4.901 4.527 0.000 0.000 0.321 528 F C -0.036 175.773 175.800 0.016 0.000 1.065 528 F CA -0.701 57.312 58.000 0.022 0.000 0.934 528 F CB 1.352 40.364 39.000 0.021 0.000 1.215 528 F HN 0.536 nan 8.300 nan 0.000 0.471 529 D N 1.455 121.979 120.400 0.207 0.000 2.363 529 D HA 0.297 4.937 4.640 0.000 0.000 0.263 529 D C 0.947 177.320 176.300 0.122 0.000 1.258 529 D CA 0.257 54.329 54.000 0.119 0.000 0.907 529 D CB 1.234 42.081 40.800 0.078 0.000 1.107 529 D HN 0.632 nan 8.370 nan 0.000 0.495 530 A N 4.077 126.952 122.820 0.092 0.000 2.024 530 A HA -0.204 4.116 4.320 0.000 0.000 0.220 530 A C 1.805 179.413 177.584 0.041 0.000 1.164 530 A CA 1.385 53.460 52.037 0.063 0.000 0.643 530 A CB -0.270 18.759 19.000 0.048 0.000 0.806 530 A HN 0.746 nan 8.150 nan 0.000 0.451 531 E N -0.901 119.322 120.200 0.039 0.000 2.021 531 E HA -0.088 4.262 4.350 0.000 0.000 0.191 531 E C 2.300 178.917 176.600 0.028 0.000 0.971 531 E CA 1.334 57.749 56.400 0.026 0.000 0.825 531 E CB -0.441 29.271 29.700 0.021 0.000 0.788 531 E HN 0.720 nan 8.360 nan 0.000 0.460 532 T N -1.641 112.934 114.554 0.036 0.000 2.881 532 T HA -0.026 4.324 4.350 0.000 0.000 0.270 532 T C 1.673 176.403 174.700 0.049 0.000 1.068 532 T CA 0.931 63.053 62.100 0.037 0.000 1.131 532 T CB -0.336 68.558 68.868 0.043 0.000 0.871 532 T HN 0.448 nan 8.240 nan 0.000 0.479 533 G N 1.439 110.283 108.800 0.073 0.000 2.155 533 G HA2 -0.269 3.691 3.960 0.000 0.000 0.257 533 G HA3 -0.269 3.691 3.960 0.000 0.000 0.257 533 G C 0.184 175.197 174.900 0.189 0.000 0.983 533 G CA 0.038 45.185 45.100 0.079 0.000 0.676 533 G HN 0.661 nan 8.290 nan 0.000 0.528 534 R N -0.278 120.338 120.500 0.193 0.000 2.490 534 R HA 0.448 4.788 4.340 0.000 0.000 0.278 534 R C 0.868 177.326 176.300 0.263 0.000 1.069 534 R CA -0.557 55.667 56.100 0.206 0.000 1.080 534 R CB 0.416 30.773 30.300 0.095 0.000 1.030 534 R HN 0.300 nan 8.270 nan 0.000 0.491 535 I N 2.956 123.624 120.570 0.165 0.000 2.634 535 I HA 0.059 4.229 4.170 0.000 0.000 0.284 535 I C 1.398 177.429 176.117 -0.144 0.000 1.124 535 I CA 0.409 61.554 61.300 -0.258 0.000 1.417 535 I CB 0.114 37.901 38.000 -0.354 0.000 1.396 535 I HN 0.663 nan 8.210 nan 0.000 0.571 536 I N 0.366 120.819 120.570 -0.196 0.000 4.541 536 I HA 0.708 4.878 4.170 0.000 0.000 0.337 536 I C 0.495 176.552 176.117 -0.100 0.000 1.338 536 I CA -0.113 61.126 61.300 -0.101 0.000 1.244 536 I CB 0.417 38.388 38.000 -0.048 0.000 1.417 536 I HN 0.652 nan 8.210 nan 0.000 0.501 537 G N 0.097 108.809 108.800 -0.147 0.000 2.660 537 G HA2 0.703 4.663 3.960 0.000 0.000 0.290 537 G HA3 0.703 4.663 3.960 0.000 0.000 0.290 537 G C -1.376 173.467 174.900 -0.096 0.000 1.432 537 G CA -0.511 44.545 45.100 -0.073 0.000 0.807 537 G HN 0.355 nan 8.290 nan 0.000 0.485 538 G N -1.715 107.080 108.800 -0.010 0.000 2.732 538 G HA2 0.776 4.736 3.960 0.000 0.000 0.296 538 G HA3 0.776 4.736 3.960 0.000 0.000 0.296 538 G C -0.712 174.245 174.900 0.096 0.000 1.448 538 G CA 0.309 45.414 45.100 0.008 0.000 0.911 538 G HN 1.511 nan 8.290 nan 0.000 0.528 539 G N -0.345 108.514 108.800 0.098 0.000 2.731 539 G HA2 0.648 4.609 3.960 0.000 0.000 0.298 539 G HA3 0.648 4.609 3.960 0.000 0.000 0.298 539 G C -1.327 173.569 174.900 -0.008 0.000 1.424 539 G CA -0.564 44.592 45.100 0.094 0.000 1.029 539 G HN 0.720 nan 8.290 nan 0.000 0.518 540 I N 1.845 122.366 120.570 -0.082 0.000 2.534 540 I HA 0.251 4.421 4.170 0.000 0.000 0.286 540 I C -0.575 175.337 176.117 -0.340 0.000 1.094 540 I CA -0.994 60.195 61.300 -0.184 0.000 1.055 540 I CB 2.417 40.418 38.000 0.002 0.000 1.225 540 I HN 0.214 nan 8.210 nan 0.000 0.435 541 V N 4.575 124.083 119.914 -0.678 0.000 2.350 541 V HA 0.971 5.091 4.120 0.000 0.000 0.276 541 V C 0.505 176.185 176.094 -0.690 0.000 1.028 541 V CA -0.359 61.591 62.300 -0.583 0.000 0.860 541 V CB 0.626 32.070 31.823 -0.631 0.000 0.990 541 V HN 1.027 nan 8.190 nan 0.000 0.453 542 G N 5.263 113.839 108.800 -0.374 0.000 2.350 542 G HA2 0.321 4.281 3.960 0.000 0.000 0.305 542 G HA3 0.321 4.281 3.960 0.000 0.000 0.305 542 G C -3.571 171.384 174.900 0.093 0.000 1.479 542 G CA -0.989 43.931 45.100 -0.301 0.000 0.949 542 G HN 0.478 nan 8.290 nan 0.000 0.651 543 P HA 0.195 nan 4.420 nan 0.000 0.264 543 P C 0.428 177.876 177.300 0.247 0.000 1.183 543 P CA 0.919 64.159 63.100 0.234 0.000 0.763 543 P CB 0.187 32.032 31.700 0.243 0.000 0.807 544 N N 0.653 119.466 118.700 0.188 0.000 2.863 544 N HA -0.203 4.538 4.740 0.000 0.000 0.245 544 N C 1.334 176.929 175.510 0.142 0.000 1.001 544 N CA 1.152 54.300 53.050 0.163 0.000 0.901 544 N CB -2.005 36.572 38.487 0.151 0.000 1.124 544 N HN 0.588 nan 8.380 nan 0.000 0.582 545 G N 0.317 109.193 108.800 0.126 0.000 2.574 545 G HA2 -0.279 3.681 3.960 0.000 0.000 0.220 545 G HA3 -0.279 3.681 3.960 0.000 0.000 0.220 545 G C 1.602 176.515 174.900 0.022 0.000 1.173 545 G CA 1.402 46.546 45.100 0.073 0.000 0.772 545 G HN 0.574 nan 8.290 nan 0.000 0.585 546 G N 0.054 108.836 108.800 -0.031 0.000 2.471 546 G HA2 -0.085 3.875 3.960 0.000 0.000 0.219 546 G HA3 -0.085 3.875 3.960 0.000 0.000 0.219 546 G C 1.369 176.293 174.900 0.041 0.000 1.125 546 G CA 1.103 46.174 45.100 -0.048 0.000 0.775 546 G HN 0.435 nan 8.290 nan 0.000 0.548 547 D N 0.050 120.497 120.400 0.079 0.000 2.323 547 D HA 0.052 4.692 4.640 0.000 0.000 0.209 547 D C 2.261 178.592 176.300 0.052 0.000 0.973 547 D CA 0.518 54.560 54.000 0.072 0.000 0.874 547 D CB 0.183 41.032 40.800 0.082 0.000 0.930 547 D HN 0.390 nan 8.370 nan 0.000 0.521 548 M N -0.086 119.549 119.600 0.058 0.000 2.567 548 M HA 0.046 4.526 4.480 0.000 0.000 0.261 548 M C 1.703 178.022 176.300 0.032 0.000 1.180 548 M CA 0.217 55.551 55.300 0.057 0.000 1.143 548 M CB 0.212 32.870 32.600 0.095 0.000 1.319 548 M HN -0.053 nan 8.290 nan 0.000 0.490 549 I N -0.393 120.181 120.570 0.006 0.000 2.700 549 I HA -0.003 4.167 4.170 0.000 0.000 0.261 549 I C 2.186 178.278 176.117 -0.041 0.000 1.219 549 I CA 1.132 62.420 61.300 -0.020 0.000 1.463 549 I CB -2.052 35.914 38.000 -0.057 0.000 1.092 549 I HN 0.183 nan 8.210 nan 0.000 0.452 550 G N 1.492 110.268 108.800 -0.040 0.000 2.485 550 G HA2 -0.296 3.664 3.960 0.000 0.000 0.221 550 G HA3 -0.296 3.664 3.960 0.000 0.000 0.221 550 G C 1.553 176.440 174.900 -0.023 0.000 1.115 550 G CA 1.103 46.175 45.100 -0.047 0.000 0.751 550 G HN 0.731 nan 8.290 nan 0.000 0.567 551 E N 0.016 120.220 120.200 0.006 0.000 2.122 551 E HA -0.023 4.327 4.350 0.000 0.000 0.190 551 E C 2.300 178.909 176.600 0.015 0.000 0.977 551 E CA 0.897 57.312 56.400 0.026 0.000 0.820 551 E CB -0.446 29.298 29.700 0.073 0.000 0.770 551 E HN 0.270 nan 8.360 nan 0.000 0.462 552 V N 1.570 121.487 119.914 0.004 0.000 3.186 552 V HA -0.165 3.955 4.120 0.000 0.000 0.270 552 V C 2.122 178.191 176.094 -0.043 0.000 1.149 552 V CA 1.571 63.861 62.300 -0.016 0.000 1.160 552 V CB -0.678 31.135 31.823 -0.018 0.000 0.758 552 V HN 0.721 nan 8.190 nan 0.000 0.516 553 C N -0.653 118.617 119.300 -0.049 0.000 2.507 553 C HA 0.144 4.604 4.460 0.000 0.000 0.280 553 C C 2.298 177.246 174.990 -0.070 0.000 1.345 553 C CA 0.713 59.684 59.018 -0.079 0.000 1.736 553 C CB -0.866 26.806 27.740 -0.113 0.000 2.060 553 C HN 0.590 nan 8.230 nan 0.000 0.498 554 L N 2.807 124.002 121.223 -0.047 0.000 2.141 554 L HA 0.215 4.555 4.340 0.000 0.000 0.209 554 L C 2.626 179.480 176.870 -0.026 0.000 1.094 554 L CA 2.189 57.006 54.840 -0.038 0.000 0.763 554 L CB -1.137 40.909 42.059 -0.021 0.000 0.908 554 L HN 0.412 nan 8.230 nan 0.000 0.437 555 A N 0.412 123.224 122.820 -0.013 0.000 1.842 555 A HA -0.242 4.078 4.320 0.000 0.000 0.217 555 A C 2.281 179.856 177.584 -0.016 0.000 1.206 555 A CA 2.443 54.481 52.037 0.002 0.000 0.630 555 A CB -1.085 17.923 19.000 0.013 0.000 0.839 555 A HN 0.471 nan 8.150 nan 0.000 0.447 556 I N -0.487 120.058 120.570 -0.041 0.000 2.118 556 I HA -0.295 3.875 4.170 0.000 0.000 0.241 556 I C 2.687 178.773 176.117 -0.051 0.000 1.070 556 I CA 1.695 62.963 61.300 -0.054 0.000 1.327 556 I CB -0.516 37.439 38.000 -0.075 0.000 1.034 556 I HN 0.384 nan 8.210 nan 0.000 0.405 557 E N 0.505 120.668 120.200 -0.062 0.000 2.023 557 E HA -0.218 4.132 4.350 0.000 0.000 0.196 557 E C 2.007 178.582 176.600 -0.041 0.000 1.003 557 E CA 1.343 57.704 56.400 -0.065 0.000 0.809 557 E CB -0.371 29.282 29.700 -0.079 0.000 0.755 557 E HN 0.384 nan 8.360 nan 0.000 0.449 558 M N -0.309 119.275 119.600 -0.027 0.000 2.706 558 M HA 0.020 4.500 4.480 0.000 0.000 0.251 558 M C 0.884 177.181 176.300 -0.004 0.000 1.070 558 M CA 0.858 56.150 55.300 -0.013 0.000 1.073 558 M CB -1.503 31.095 32.600 -0.004 0.000 1.449 558 M HN 0.227 nan 8.290 nan 0.000 0.531 559 G N 1.052 109.849 108.800 -0.005 0.000 2.338 559 G HA2 -0.249 3.711 3.960 0.000 0.000 0.296 559 G HA3 -0.249 3.711 3.960 0.000 0.000 0.296 559 G C 0.283 175.202 174.900 0.032 0.000 1.040 559 G CA 0.122 45.228 45.100 0.009 0.000 1.004 559 G HN 0.534 nan 8.290 nan 0.000 0.509 560 C N 0.420 119.746 119.300 0.044 0.000 2.563 560 C HA 0.653 5.113 4.460 0.000 0.000 0.358 560 C C 0.766 175.832 174.990 0.127 0.000 1.336 560 C CA 0.273 59.334 59.018 0.072 0.000 2.454 560 C CB 0.912 28.697 27.740 0.076 0.000 2.448 560 C HN 0.837 nan 8.230 nan 0.000 0.670 561 D N -0.413 120.064 120.400 0.130 0.000 2.450 561 D HA 0.524 5.164 4.640 0.000 0.000 0.238 561 D C 0.440 176.838 176.300 0.163 0.000 1.020 561 D CA -0.390 53.707 54.000 0.162 0.000 1.010 561 D CB 0.876 41.715 40.800 0.064 0.000 1.342 561 D HN 0.448 nan 8.370 nan 0.000 0.530 562 A N 0.322 123.160 122.820 0.030 0.000 1.948 562 A HA -0.014 4.306 4.320 0.000 0.000 0.220 562 A C 2.080 179.657 177.584 -0.010 0.000 1.177 562 A CA 2.575 54.566 52.037 -0.076 0.000 0.636 562 A CB -1.325 17.373 19.000 -0.503 0.000 0.815 562 A HN 0.736 nan 8.150 nan 0.000 0.449 563 A N -0.601 122.203 122.820 -0.026 0.000 2.015 563 A HA -0.132 4.189 4.320 0.000 0.000 0.219 563 A C 1.787 179.386 177.584 0.025 0.000 1.163 563 A CA 1.626 53.659 52.037 -0.006 0.000 0.646 563 A CB -0.419 18.572 19.000 -0.014 0.000 0.806 563 A HN 0.492 nan 8.150 nan 0.000 0.448 564 D N 0.181 120.609 120.400 0.046 0.000 2.097 564 D HA -0.107 4.533 4.640 0.000 0.000 0.197 564 D C 1.939 178.281 176.300 0.070 0.000 0.984 564 D CA 1.390 55.421 54.000 0.053 0.000 0.826 564 D CB -0.187 40.653 40.800 0.066 0.000 0.973 564 D HN 0.531 nan 8.370 nan 0.000 0.460 565 I N 0.790 121.430 120.570 0.116 0.000 2.193 565 I HA -0.098 4.072 4.170 0.000 0.000 0.240 565 I C 2.674 178.912 176.117 0.201 0.000 1.084 565 I CA 1.145 62.551 61.300 0.175 0.000 1.365 565 I CB -0.714 37.407 38.000 0.201 0.000 1.064 565 I HN -0.022 nan 8.210 nan 0.000 0.410 566 G N 1.587 110.464 108.800 0.128 0.000 2.476 566 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 566 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 566 G C 1.584 176.528 174.900 0.075 0.000 1.164 566 G CA 0.688 45.842 45.100 0.090 0.000 0.768 566 G HN 0.373 nan 8.290 nan 0.000 0.560 567 K N 0.526 120.954 120.400 0.046 0.000 2.551 567 K HA 0.072 4.392 4.320 0.000 0.000 0.192 567 K C 0.144 176.745 176.600 0.002 0.000 1.027 567 K CA 0.065 56.364 56.287 0.020 0.000 1.059 567 K CB 0.169 32.673 32.500 0.006 0.000 0.831 567 K HN 0.103 nan 8.250 nan 0.000 0.508 568 T N 1.858 116.420 114.554 0.013 0.000 2.794 568 T HA 0.234 4.584 4.350 0.000 0.000 0.296 568 T C 0.394 175.005 174.700 -0.149 0.000 0.949 568 T CA -0.334 61.690 62.100 -0.126 0.000 1.101 568 T CB 0.680 69.406 68.868 -0.237 0.000 0.905 568 T HN 0.079 nan 8.240 nan 0.000 0.516 569 I N 4.993 125.479 120.570 -0.140 0.000 2.357 569 I HA 0.081 4.251 4.170 0.000 0.000 0.300 569 I C 0.422 176.466 176.117 -0.122 0.000 1.159 569 I CA -0.302 60.954 61.300 -0.073 0.000 1.339 569 I CB -0.347 37.627 38.000 -0.044 0.000 1.458 569 I HN 0.623 nan 8.210 nan 0.000 0.577 570 H N 6.681 125.740 119.070 -0.019 0.000 2.629 570 H HA 0.266 4.822 4.556 0.000 0.000 0.357 570 H C -1.903 173.422 175.328 -0.006 0.000 1.121 570 H CA -1.281 54.755 56.048 -0.019 0.000 1.406 570 H CB 0.101 29.842 29.762 -0.034 0.000 1.456 570 H HN 0.387 nan 8.280 nan 0.000 0.579 571 P HA 0.110 nan 4.420 nan 0.000 0.277 571 P C -0.836 176.524 177.300 0.100 0.000 1.240 571 P CA -0.188 62.959 63.100 0.078 0.000 0.798 571 P CB 1.177 32.901 31.700 0.040 0.000 0.979 572 H N 1.665 120.730 119.070 -0.009 0.000 2.679 572 H HA 0.590 5.146 4.556 0.000 0.000 0.367 572 H C -2.296 173.020 175.328 -0.019 0.000 1.162 572 H CA -1.842 54.192 56.048 -0.023 0.000 1.181 572 H CB 1.263 31.014 29.762 -0.019 0.000 1.693 572 H HN 0.263 nan 8.280 nan 0.000 0.538 573 P HA 0.271 nan 4.420 nan 0.000 0.292 573 P C -1.149 175.960 177.300 -0.319 0.000 1.287 573 P CA -0.456 62.116 63.100 -0.880 0.000 0.800 573 P CB 1.430 32.642 31.700 -0.812 0.000 0.945 574 T N -0.643 113.786 114.554 -0.207 0.000 2.762 574 T HA 0.331 4.681 4.350 0.000 0.000 0.301 574 T C 0.434 174.992 174.700 -0.238 0.000 1.299 574 T CA -0.688 61.311 62.100 -0.168 0.000 1.005 574 T CB 0.681 69.491 68.868 -0.096 0.000 1.377 574 T HN -0.026 nan 8.240 nan 0.000 0.504 575 L N 1.218 122.277 121.223 -0.273 0.000 2.202 575 L HA 0.345 4.685 4.340 0.000 0.000 0.205 575 L C 2.833 179.521 176.870 -0.304 0.000 1.083 575 L CA 2.170 56.715 54.840 -0.493 0.000 0.790 575 L CB -1.209 40.563 42.059 -0.479 0.000 0.942 575 L HN 1.042 nan 8.230 nan 0.000 0.452 576 G N 0.240 108.953 108.800 -0.146 0.000 2.513 576 G HA2 -0.356 3.604 3.960 0.000 0.000 0.219 576 G HA3 -0.356 3.604 3.960 0.000 0.000 0.219 576 G C 1.315 176.123 174.900 -0.153 0.000 1.160 576 G CA 1.100 46.157 45.100 -0.072 0.000 0.767 576 G HN 0.634 nan 8.290 nan 0.000 0.571 577 E N 1.062 121.162 120.200 -0.168 0.000 2.401 577 E HA -0.108 4.243 4.350 0.000 0.000 0.199 577 E C 2.193 178.539 176.600 -0.423 0.000 1.023 577 E CA 1.301 57.545 56.400 -0.260 0.000 0.859 577 E CB -0.357 29.286 29.700 -0.095 0.000 0.780 577 E HN 0.544 nan 8.360 nan 0.000 0.523 578 S N 0.570 116.041 115.700 -0.382 0.000 2.474 578 S HA -0.093 4.378 4.470 0.000 0.000 0.235 578 S C 1.813 176.248 174.600 -0.275 0.000 0.997 578 S CA 0.568 58.484 58.200 -0.473 0.000 0.949 578 S CB -0.418 62.766 63.200 -0.026 0.000 0.766 578 S HN 0.246 nan 8.310 nan 0.000 0.517 579 I N 2.652 123.060 120.570 -0.270 0.000 2.142 579 I HA -0.037 4.133 4.170 0.000 0.000 0.240 579 I C 2.920 178.875 176.117 -0.271 0.000 1.078 579 I CA 1.345 62.527 61.300 -0.198 0.000 1.343 579 I CB -1.119 36.786 38.000 -0.158 0.000 1.046 579 I HN 0.419 nan 8.210 nan 0.000 0.405 580 G N 0.837 109.264 108.800 -0.621 0.000 2.514 580 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 580 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 580 G C 1.677 176.470 174.900 -0.178 0.000 1.198 580 G CA 0.934 45.835 45.100 -0.331 0.000 0.780 580 G HN 0.220 nan 8.290 nan 0.000 0.565 581 M N 0.918 120.313 119.600 -0.341 0.000 2.202 581 M HA -0.050 4.430 4.480 0.000 0.000 0.262 581 M C 3.002 179.228 176.300 -0.123 0.000 1.063 581 M CA 1.374 56.461 55.300 -0.356 0.000 1.097 581 M CB -0.586 31.354 32.600 -1.100 0.000 1.382 581 M HN 0.348 nan 8.290 nan 0.000 0.413 582 A N 0.548 123.331 122.820 -0.062 0.000 1.969 582 A HA 0.050 4.370 4.320 0.000 0.000 0.218 582 A C 2.448 180.128 177.584 0.161 0.000 1.169 582 A CA 1.724 53.861 52.037 0.166 0.000 0.635 582 A CB -0.682 18.449 19.000 0.217 0.000 0.810 582 A HN 0.480 nan 8.150 nan 0.000 0.445 583 A N 0.202 123.089 122.820 0.113 0.000 1.845 583 A HA -0.185 4.136 4.320 0.000 0.000 0.215 583 A C 1.877 179.485 177.584 0.041 0.000 1.195 583 A CA 1.643 53.756 52.037 0.126 0.000 0.616 583 A CB -0.696 18.383 19.000 0.131 0.000 0.832 583 A HN 0.602 nan 8.150 nan 0.000 0.443 584 E N -0.323 119.895 120.200 0.029 0.000 2.097 584 E HA -0.171 4.179 4.350 0.000 0.000 0.196 584 E C 1.923 178.541 176.600 0.031 0.000 1.000 584 E CA 1.420 57.831 56.400 0.019 0.000 0.804 584 E CB -0.411 29.301 29.700 0.019 0.000 0.740 584 E HN 0.377 nan 8.360 nan 0.000 0.454 585 V N 1.366 121.325 119.914 0.075 0.000 2.392 585 V HA -0.316 3.804 4.120 0.000 0.000 0.249 585 V C 2.329 178.444 176.094 0.035 0.000 1.059 585 V CA 1.846 64.198 62.300 0.087 0.000 1.051 585 V CB -0.779 31.142 31.823 0.164 0.000 0.658 585 V HN 0.359 nan 8.190 nan 0.000 0.455 586 A N -0.042 122.784 122.820 0.011 0.000 1.865 586 A HA -0.174 4.146 4.320 0.000 0.000 0.217 586 A C 2.093 179.602 177.584 -0.126 0.000 1.191 586 A CA 1.830 53.801 52.037 -0.110 0.000 0.623 586 A CB -0.618 18.173 19.000 -0.348 0.000 0.826 586 A HN 0.525 nan 8.150 nan 0.000 0.444 587 L N -0.729 120.433 121.223 -0.101 0.000 2.549 587 L HA 0.031 4.371 4.340 0.000 0.000 0.229 587 L C 1.766 178.612 176.870 -0.040 0.000 1.158 587 L CA 0.511 55.305 54.840 -0.075 0.000 0.842 587 L CB -0.812 41.217 42.059 -0.050 0.000 0.952 587 L HN 0.645 nan 8.230 nan 0.000 0.452 588 G N -0.163 108.625 108.800 -0.021 0.000 2.168 588 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 588 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 588 G C 0.678 175.579 174.900 0.002 0.000 0.997 588 G CA 0.734 45.831 45.100 -0.006 0.000 0.708 588 G HN 0.330 nan 8.290 nan 0.000 0.520 589 T N -0.620 113.937 114.554 0.006 0.000 3.134 589 T HA 0.255 4.605 4.350 0.000 0.000 0.260 589 T C 1.011 175.725 174.700 0.023 0.000 1.027 589 T CA 0.388 62.493 62.100 0.010 0.000 0.913 589 T CB 0.265 69.134 68.868 0.001 0.000 1.046 589 T HN 0.595 nan 8.240 nan 0.000 0.553 590 C N 4.250 123.576 119.300 0.044 0.000 2.464 590 C HA 0.328 4.788 4.460 0.000 0.000 0.370 590 C C 1.893 176.921 174.990 0.063 0.000 1.267 590 C CA -0.274 58.787 59.018 0.071 0.000 1.781 590 C CB -0.899 26.922 27.740 0.136 0.000 2.431 590 C HN 0.609 nan 8.230 nan 0.000 0.556 591 T N 0.448 115.030 114.554 0.048 0.000 3.206 591 T HA 0.158 4.509 4.350 0.000 0.000 0.253 591 T C 0.577 175.304 174.700 0.045 0.000 1.042 591 T CA 0.223 62.344 62.100 0.035 0.000 0.931 591 T CB -0.213 68.664 68.868 0.014 0.000 1.029 591 T HN 0.736 nan 8.240 nan 0.000 0.564 592 D N 0.655 121.106 120.400 0.085 0.000 2.433 592 D HA 0.342 4.982 4.640 0.000 0.000 0.211 592 D C 0.194 176.559 176.300 0.108 0.000 1.114 592 D CA 0.082 54.150 54.000 0.113 0.000 0.837 592 D CB 0.789 41.705 40.800 0.194 0.000 0.984 592 D HN 0.415 nan 8.370 nan 0.000 0.505 593 L N 0.519 121.795 121.223 0.089 0.000 2.359 593 L HA 0.423 4.763 4.340 0.000 0.000 0.256 593 L C -2.398 174.490 176.870 0.029 0.000 1.026 593 L CA -2.094 52.772 54.840 0.043 0.000 0.828 593 L CB 2.016 44.103 42.059 0.047 0.000 1.406 593 L HN -0.340 nan 8.230 nan 0.000 0.413 594 P HA 0.020 nan 4.420 nan 0.000 0.267 594 P C -2.439 174.868 177.300 0.011 0.000 1.195 594 P CA -0.508 62.595 63.100 0.006 0.000 0.773 594 P CB -0.437 31.260 31.700 -0.005 0.000 0.837 595 P HA -0.002 nan 4.420 nan 0.000 0.268 595 P C -0.868 176.436 177.300 0.007 0.000 1.208 595 P CA 0.227 63.333 63.100 0.009 0.000 0.777 595 P CB 0.514 32.217 31.700 0.005 0.000 0.875 596 Q N 1.146 120.951 119.800 0.008 0.000 2.293 596 Q HA 0.306 4.646 4.340 0.000 0.000 0.261 596 Q C -0.402 175.598 176.000 -0.000 0.000 0.960 596 Q CA -0.661 55.145 55.803 0.005 0.000 0.882 596 Q CB 1.192 29.936 28.738 0.011 0.000 1.275 596 Q HN 0.275 nan 8.270 nan 0.000 0.445 597 K N 2.216 122.615 120.400 -0.003 0.000 5.349 597 K HA -0.220 4.100 4.320 0.000 0.000 0.360 597 K C -0.409 176.188 176.600 -0.005 0.000 0.960 597 K CA -0.004 56.280 56.287 -0.005 0.000 1.134 597 K CB -0.152 32.343 32.500 -0.007 0.000 1.782 597 K HN 0.458 nan 8.250 nan 0.000 0.408 598 K N 0.000 120.397 120.400 -0.004 0.000 2.780 598 K HA 0.000 4.320 4.320 0.000 0.000 0.191 598 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 598 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 598 K HN 0.000 nan 8.250 nan 0.000 0.543