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 2vxl_1_A DATA FIRST_RESID 82 DATA SEQUENCE KLKLSDWFNP FKRPEVVTMT KWKAPVVWEG TYNRAVLDNY YAKQKITVGL DATA SEQUENCE TVFAVGRYIE HYLEEFLTSA NKHFMVGHPV IFYIMVDDVS RMPLIELGPL DATA SEQUENCE RSFKVFKIKP EKRWQDISMM RMKTIGEHIV AHIQHEVDFL FCMDVDQVFQ DATA SEQUENCE DKFGVETLGE SVAQLQAWWY KADPNDFTYE RRKESAAYIP FGEGDFYYAG DATA SEQUENCE GLFGGTPTQV LNITQECFKG ILKDKKNDIE AQWHDESHLN KYFLLNKPTK DATA SEQUENCE ILSPEYCWDY HIGLPADIKL VKMSWQT 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 82 K HA 0.000 nan 4.320 nan 0.000 0.191 82 K C 0.000 176.617 176.600 0.028 0.000 0.988 82 K CA 0.000 56.355 56.287 0.114 0.000 0.838 82 K CB 0.000 32.549 32.500 0.081 0.000 1.064 83 L N 2.699 123.874 121.223 -0.080 0.000 2.513 83 L HA 0.200 4.547 4.340 0.012 0.000 0.272 83 L C -0.373 176.466 176.870 -0.052 0.000 1.187 83 L CA 0.960 55.640 54.840 -0.266 0.000 0.895 83 L CB 0.351 41.949 42.059 -0.769 0.000 1.147 83 L HN 0.297 nan 8.230 nan 0.000 0.483 84 K N 3.702 124.103 120.400 0.003 0.000 2.098 84 K HA 0.167 4.494 4.320 0.012 0.000 0.258 84 K C 0.803 177.482 176.600 0.132 0.000 0.973 84 K CA -0.745 55.578 56.287 0.060 0.000 0.898 84 K CB 1.661 34.183 32.500 0.038 0.000 1.057 84 K HN 0.569 nan 8.250 nan 0.000 0.447 85 L N 2.390 123.666 121.223 0.089 0.000 2.013 85 L HA -0.279 4.068 4.340 0.012 0.000 0.212 85 L C 2.137 178.863 176.870 -0.241 0.000 1.073 85 L CA 2.256 57.050 54.840 -0.077 0.000 0.753 85 L CB -0.473 41.545 42.059 -0.069 0.000 0.890 85 L HN 0.846 nan 8.230 nan 0.000 0.432 86 S N -2.045 113.611 115.700 -0.074 0.000 2.474 86 S HA -0.167 4.310 4.470 0.012 0.000 0.235 86 S C 1.660 176.254 174.600 -0.010 0.000 0.997 86 S CA 0.977 59.148 58.200 -0.047 0.000 0.949 86 S CB -0.738 62.458 63.200 -0.006 0.000 0.766 86 S HN 0.504 nan 8.310 nan 0.000 0.517 87 D N 1.082 121.506 120.400 0.040 0.000 2.218 87 D HA -0.066 4.581 4.640 0.012 0.000 0.204 87 D C 1.537 177.954 176.300 0.194 0.000 0.976 87 D CA 1.357 55.419 54.000 0.104 0.000 0.853 87 D CB -0.131 40.731 40.800 0.103 0.000 0.939 87 D HN 0.902 nan 8.370 nan 0.000 0.481 88 W N -1.589 119.757 121.300 0.076 0.000 2.520 88 W HA 0.262 4.927 4.660 0.010 0.000 0.272 88 W C -0.515 176.141 176.519 0.229 0.000 0.984 88 W CA -0.469 56.949 57.345 0.122 0.000 1.314 88 W CB 0.017 29.533 29.460 0.093 0.000 0.945 88 W HN -0.287 nan 8.180 nan 0.000 0.596 89 F N 3.985 123.496 119.950 -0.732 0.000 2.444 89 F HA 0.511 5.044 4.527 0.010 0.000 0.342 89 F C -0.753 174.844 175.800 -0.338 0.000 1.121 89 F CA -1.196 56.331 58.000 -0.789 0.000 0.997 89 F CB 1.181 39.363 39.000 -1.363 0.000 1.130 89 F HN -0.295 nan 8.300 nan 0.000 0.454 90 N N 7.734 125.983 118.700 -0.752 0.000 2.841 90 N HA 0.319 5.066 4.740 0.012 0.000 0.257 90 N C -2.242 172.715 175.510 -0.922 0.000 1.396 90 N CA -1.790 50.870 53.050 -0.649 0.000 0.823 90 N CB 1.255 39.363 38.487 -0.632 0.000 1.162 90 N HN 0.233 nan 8.380 nan 0.000 0.503 91 P HA -0.108 nan 4.420 nan 0.000 0.218 91 P C 1.184 178.294 177.300 -0.316 0.000 1.148 91 P CA 0.914 63.668 63.100 -0.577 0.000 0.822 91 P CB -0.075 31.504 31.700 -0.202 0.000 0.784 92 F N -1.099 118.701 119.950 -0.250 0.000 2.451 92 F HA 0.088 4.621 4.527 0.011 0.000 0.299 92 F C 1.578 177.276 175.800 -0.171 0.000 1.101 92 F CA 0.586 58.482 58.000 -0.174 0.000 1.436 92 F CB -1.119 37.799 39.000 -0.137 0.000 1.074 92 F HN -0.295 nan 8.300 nan 0.000 0.553 93 K N 0.796 120.677 120.400 -0.864 0.000 2.362 93 K HA 0.023 4.350 4.320 0.012 0.000 0.200 93 K C 0.345 176.743 176.600 -0.337 0.000 1.046 93 K CA 0.625 56.555 56.287 -0.594 0.000 0.952 93 K CB -0.213 31.907 32.500 -0.635 0.000 0.753 93 K HN 0.238 nan 8.250 nan 0.000 0.466 94 R N 0.377 120.690 120.500 -0.311 0.000 2.651 94 R HA 0.190 4.538 4.340 0.012 0.000 0.282 94 R C -2.199 173.955 176.300 -0.245 0.000 1.565 94 R CA -1.691 54.245 56.100 -0.272 0.000 1.661 94 R CB 0.843 30.962 30.300 -0.302 0.000 1.189 94 R HN -0.063 nan 8.270 nan 0.000 0.621 95 P HA -0.030 nan 4.420 nan 0.000 0.231 95 P C 0.294 177.514 177.300 -0.133 0.000 1.168 95 P CA 0.675 63.705 63.100 -0.116 0.000 0.779 95 P CB 0.492 32.154 31.700 -0.063 0.000 0.844 96 E N -0.554 119.539 120.200 -0.178 0.000 2.502 96 E HA 0.076 4.434 4.350 0.012 0.000 0.194 96 E C 0.899 177.371 176.600 -0.214 0.000 1.062 96 E CA -0.083 56.219 56.400 -0.164 0.000 0.867 96 E CB -0.890 28.721 29.700 -0.149 0.000 0.888 96 E HN 0.199 nan 8.360 nan 0.000 0.510 97 V N -3.537 116.180 119.914 -0.328 0.000 3.158 97 V HA 0.531 4.659 4.120 0.012 0.000 0.311 97 V C -0.289 175.671 176.094 -0.224 0.000 1.181 97 V CA -1.487 60.559 62.300 -0.424 0.000 1.054 97 V CB 1.942 33.006 31.823 -1.266 0.000 1.085 97 V HN -0.167 nan 8.190 nan 0.000 0.446 98 V N 2.205 122.119 119.914 -0.000 0.000 2.389 98 V HA 0.426 4.553 4.120 0.012 0.000 0.264 98 V C 1.255 177.511 176.094 0.271 0.000 1.049 98 V CA 0.967 63.375 62.300 0.180 0.000 0.932 98 V CB 0.835 32.862 31.823 0.341 0.000 1.011 98 V HN 1.308 nan 8.190 nan 0.000 0.475 99 T N 3.502 118.171 114.554 0.193 0.000 3.023 99 T HA 0.406 4.763 4.350 0.012 0.000 0.253 99 T C 0.331 175.212 174.700 0.303 0.000 1.038 99 T CA -0.008 62.282 62.100 0.316 0.000 0.962 99 T CB 0.198 69.184 68.868 0.198 0.000 1.018 99 T HN 0.494 nan 8.240 nan 0.000 0.521 100 M N 2.126 121.828 119.600 0.169 0.000 2.520 100 M HA 0.409 4.896 4.480 0.012 0.000 0.280 100 M C -1.269 175.011 176.300 -0.034 0.000 1.232 100 M CA -0.537 54.794 55.300 0.052 0.000 0.892 100 M CB 2.591 35.226 32.600 0.059 0.000 1.728 100 M HN 0.288 nan 8.290 nan 0.000 0.475 101 T N -1.392 113.009 114.554 -0.254 0.000 2.944 101 T HA 0.420 4.777 4.350 0.012 0.000 0.284 101 T C 0.755 175.211 174.700 -0.406 0.000 1.010 101 T CA -0.747 61.054 62.100 -0.498 0.000 1.025 101 T CB 2.017 70.011 68.868 -1.455 0.000 1.079 101 T HN 0.778 nan 8.240 nan 0.000 0.516 102 K N 0.054 120.311 120.400 -0.238 0.000 2.057 102 K HA -0.085 4.242 4.320 0.012 0.000 0.207 102 K C 1.770 178.443 176.600 0.122 0.000 1.049 102 K CA 1.773 58.081 56.287 0.035 0.000 0.931 102 K CB -0.280 32.338 32.500 0.196 0.000 0.714 102 K HN 0.922 nan 8.250 nan 0.000 0.440 103 W N 1.404 122.774 121.300 0.116 0.000 2.848 103 W HA 0.052 4.720 4.660 0.012 0.000 0.241 103 W C -0.182 176.391 176.519 0.090 0.000 1.289 103 W CA -0.198 57.205 57.345 0.096 0.000 1.396 103 W CB 0.132 29.651 29.460 0.097 0.000 1.138 103 W HN -0.088 nan 8.180 nan 0.000 0.677 104 K N -0.873 119.422 120.400 -0.175 0.000 3.338 104 K HA -0.180 4.148 4.320 0.012 0.000 0.292 104 K C 0.045 176.561 176.600 -0.140 0.000 1.268 104 K CA 1.116 57.337 56.287 -0.110 0.000 0.853 104 K CB -2.156 30.354 32.500 0.016 0.000 1.342 104 K HN 0.450 nan 8.250 nan 0.000 0.501 105 A N 1.915 124.537 122.820 -0.329 0.000 2.301 105 A HA 0.529 4.856 4.320 0.012 0.000 0.298 105 A C -2.030 175.424 177.584 -0.216 0.000 1.185 105 A CA -1.272 50.647 52.037 -0.196 0.000 0.830 105 A CB 0.393 19.337 19.000 -0.095 0.000 1.112 105 A HN -0.059 nan 8.150 nan 0.000 0.508 106 P HA 0.158 nan 4.420 nan 0.000 0.271 106 P C -0.502 176.698 177.300 -0.167 0.000 1.220 106 P CA 0.129 63.013 63.100 -0.361 0.000 0.768 106 P CB 0.848 31.969 31.700 -0.964 0.000 0.848 107 V N 5.035 124.962 119.914 0.022 0.000 2.385 107 V HA 0.085 4.212 4.120 0.012 0.000 0.269 107 V C 0.663 176.918 176.094 0.268 0.000 1.043 107 V CA -0.544 61.804 62.300 0.080 0.000 0.906 107 V CB 1.200 33.131 31.823 0.180 0.000 0.995 107 V HN 0.264 nan 8.190 nan 0.000 0.467 108 V N 5.314 125.275 119.914 0.077 0.000 2.368 108 V HA 0.334 4.461 4.120 0.012 0.000 0.266 108 V C -0.418 175.803 176.094 0.212 0.000 1.045 108 V CA -0.422 62.042 62.300 0.275 0.000 0.899 108 V CB 0.286 32.177 31.823 0.113 0.000 1.006 108 V HN 0.855 nan 8.190 nan 0.000 0.470 109 W N 1.878 123.391 121.300 0.354 0.000 2.706 109 W HA 0.569 5.235 4.660 0.011 0.000 0.346 109 W C 0.242 176.904 176.519 0.238 0.000 1.071 109 W CA -0.876 56.603 57.345 0.224 0.000 1.206 109 W CB 1.235 30.746 29.460 0.084 0.000 1.413 109 W HN 0.491 nan 8.180 nan 0.000 0.542 110 E N 0.838 121.269 120.200 0.386 0.000 2.465 110 E HA 0.331 4.689 4.350 0.012 0.000 0.260 110 E C 1.046 177.646 176.600 -0.001 0.000 0.980 110 E CA 1.897 58.410 56.400 0.188 0.000 0.927 110 E CB 0.311 30.050 29.700 0.065 0.000 0.934 110 E HN 0.678 nan 8.360 nan 0.000 0.459 111 G N 2.890 111.540 108.800 -0.250 0.000 2.194 111 G HA2 -0.321 3.646 3.960 0.012 0.000 0.236 111 G HA3 -0.321 3.646 3.960 0.012 0.000 0.236 111 G C 0.948 175.648 174.900 -0.332 0.000 0.987 111 G CA 0.860 45.785 45.100 -0.291 0.000 0.635 111 G HN 0.839 nan 8.290 nan 0.000 0.520 112 T N -1.871 112.537 114.554 -0.244 0.000 3.037 112 T HA 0.448 4.805 4.350 0.012 0.000 0.252 112 T C 1.001 175.617 174.700 -0.141 0.000 1.073 112 T CA 1.077 62.994 62.100 -0.304 0.000 1.091 112 T CB -0.023 68.683 68.868 -0.269 0.000 0.935 112 T HN 1.246 nan 8.240 nan 0.000 0.488 113 Y N 0.623 121.018 120.300 0.158 0.000 2.419 113 Y HA 0.760 5.315 4.550 0.010 0.000 0.328 113 Y C -0.321 175.738 175.900 0.265 0.000 1.162 113 Y CA -2.358 55.978 58.100 0.394 0.000 1.174 113 Y CB 0.661 39.437 38.460 0.526 0.000 1.228 113 Y HN -0.142 nan 8.280 nan 0.000 0.473 114 N N 2.858 121.878 118.700 0.533 0.000 2.707 114 N HA 0.187 4.934 4.740 0.012 0.000 0.235 114 N C 0.516 176.252 175.510 0.376 0.000 1.028 114 N CA -0.350 52.904 53.050 0.340 0.000 0.906 114 N CB 0.514 39.160 38.487 0.264 0.000 1.131 114 N HN 0.941 nan 8.380 nan 0.000 0.509 115 R N 2.195 122.931 120.500 0.393 0.000 2.148 115 R HA 0.003 4.350 4.340 0.012 0.000 0.227 115 R C 1.507 177.933 176.300 0.210 0.000 1.103 115 R CA 1.350 57.631 56.100 0.302 0.000 0.983 115 R CB 0.169 30.654 30.300 0.309 0.000 0.874 115 R HN 0.543 nan 8.270 nan 0.000 0.451 116 A N 0.073 123.002 122.820 0.182 0.000 1.898 116 A HA -0.088 4.239 4.320 0.012 0.000 0.216 116 A C 2.172 179.844 177.584 0.146 0.000 1.181 116 A CA 1.278 53.401 52.037 0.143 0.000 0.620 116 A CB -0.456 18.610 19.000 0.109 0.000 0.819 116 A HN 0.190 nan 8.150 nan 0.000 0.442 117 V N 0.097 120.103 119.914 0.154 0.000 2.295 117 V HA -0.240 3.887 4.120 0.012 0.000 0.246 117 V C 2.581 178.761 176.094 0.144 0.000 1.049 117 V CA 1.941 64.326 62.300 0.142 0.000 1.024 117 V CB -0.696 31.217 31.823 0.150 0.000 0.648 117 V HN 0.561 nan 8.190 nan 0.000 0.447 118 L N -0.486 120.828 121.223 0.151 0.000 2.046 118 L HA -0.178 4.169 4.340 0.012 0.000 0.208 118 L C 2.422 179.467 176.870 0.292 0.000 1.077 118 L CA 1.571 56.495 54.840 0.140 0.000 0.747 118 L CB -0.734 41.376 42.059 0.084 0.000 0.896 118 L HN 0.326 nan 8.230 nan 0.000 0.432 119 D N 0.043 120.610 120.400 0.279 0.000 2.104 119 D HA -0.228 4.420 4.640 0.012 0.000 0.194 119 D C 1.860 178.337 176.300 0.295 0.000 0.994 119 D CA 1.806 56.024 54.000 0.364 0.000 0.830 119 D CB -0.258 40.693 40.800 0.253 0.000 0.959 119 D HN 0.393 nan 8.370 nan 0.000 0.452 120 N N -0.522 118.296 118.700 0.196 0.000 2.120 120 N HA -0.243 4.504 4.740 0.012 0.000 0.188 120 N C 2.011 177.612 175.510 0.151 0.000 1.024 120 N CA 1.043 54.180 53.050 0.144 0.000 0.852 120 N CB -0.454 38.101 38.487 0.114 0.000 1.003 120 N HN 0.198 nan 8.380 nan 0.000 0.424 121 Y N -0.287 120.016 120.300 0.005 0.000 2.163 121 Y HA -0.143 4.412 4.550 0.008 0.000 0.288 121 Y C 1.402 177.245 175.900 -0.094 0.000 1.136 121 Y CA 1.604 59.643 58.100 -0.102 0.000 1.147 121 Y CB -0.536 37.774 38.460 -0.251 0.000 0.987 121 Y HN 0.181 nan 8.280 nan 0.000 0.509 122 Y N -0.493 119.811 120.300 0.006 0.000 2.395 122 Y HA -0.017 4.540 4.550 0.011 0.000 0.293 122 Y C 2.574 178.499 175.900 0.040 0.000 1.123 122 Y CA 0.582 58.632 58.100 -0.084 0.000 1.227 122 Y CB -0.383 38.051 38.460 -0.044 0.000 1.012 122 Y HN 0.253 nan 8.280 nan 0.000 0.552 123 A N 0.473 123.466 122.820 0.289 0.000 1.898 123 A HA -0.178 4.149 4.320 0.012 0.000 0.216 123 A C 2.068 179.688 177.584 0.060 0.000 1.181 123 A CA 1.467 53.603 52.037 0.166 0.000 0.620 123 A CB -0.439 18.598 19.000 0.062 0.000 0.819 123 A HN 0.337 nan 8.150 nan 0.000 0.442 124 K N -0.303 120.108 120.400 0.018 0.000 2.113 124 K HA -0.185 4.143 4.320 0.012 0.000 0.208 124 K C 1.918 178.488 176.600 -0.049 0.000 1.047 124 K CA 1.693 57.966 56.287 -0.024 0.000 0.928 124 K CB -0.133 32.343 32.500 -0.040 0.000 0.716 124 K HN 0.568 nan 8.250 nan 0.000 0.446 125 Q N 0.391 120.139 119.800 -0.087 0.000 2.403 125 Q HA 0.025 4.373 4.340 0.012 0.000 0.203 125 Q C -0.451 175.554 176.000 0.008 0.000 0.932 125 Q CA 0.219 55.980 55.803 -0.071 0.000 0.945 125 Q CB 0.392 29.044 28.738 -0.142 0.000 1.045 125 Q HN 0.196 nan 8.270 nan 0.000 0.511 126 K N 1.265 121.689 120.400 0.041 0.000 3.148 126 K HA -0.188 4.139 4.320 0.012 0.000 0.267 126 K C 0.163 176.811 176.600 0.080 0.000 0.996 126 K CA 0.321 56.644 56.287 0.060 0.000 0.737 126 K CB -2.182 30.337 32.500 0.030 0.000 1.308 126 K HN 0.434 nan 8.250 nan 0.000 0.470 127 I N -2.606 118.040 120.570 0.127 0.000 2.882 127 I HA 0.239 4.416 4.170 0.012 0.000 0.286 127 I C 0.229 176.407 176.117 0.101 0.000 1.139 127 I CA 0.061 61.432 61.300 0.118 0.000 1.379 127 I CB 1.123 39.223 38.000 0.167 0.000 1.410 127 I HN -0.019 nan 8.210 nan 0.000 0.594 128 T N 4.129 118.734 114.554 0.085 0.000 2.886 128 T HA 0.578 4.935 4.350 0.012 0.000 0.292 128 T C -0.631 174.137 174.700 0.113 0.000 1.012 128 T CA -0.492 61.655 62.100 0.079 0.000 0.982 128 T CB 1.819 70.727 68.868 0.066 0.000 1.018 128 T HN 0.475 nan 8.240 nan 0.000 0.451 129 V N 2.097 122.079 119.914 0.114 0.000 2.495 129 V HA 0.814 4.942 4.120 0.012 0.000 0.298 129 V C 0.723 176.981 176.094 0.273 0.000 1.031 129 V CA -0.732 61.695 62.300 0.212 0.000 0.871 129 V CB 1.789 33.694 31.823 0.137 0.000 0.988 129 V HN 1.042 nan 8.190 nan 0.000 0.432 130 G N 2.645 111.664 108.800 0.366 0.000 2.488 130 G HA2 0.711 4.678 3.960 0.012 0.000 0.318 130 G HA3 0.711 4.678 3.960 0.012 0.000 0.318 130 G C -1.426 173.745 174.900 0.453 0.000 1.188 130 G CA -0.549 44.803 45.100 0.419 0.000 0.944 130 G HN 0.724 nan 8.290 nan 0.000 0.495 131 L N 0.649 122.111 121.223 0.397 0.000 2.661 131 L HA 0.474 4.821 4.340 0.012 0.000 0.263 131 L C 0.225 177.318 176.870 0.373 0.000 0.956 131 L CA -0.421 54.602 54.840 0.305 0.000 0.918 131 L CB 1.648 43.710 42.059 0.005 0.000 1.280 131 L HN 0.777 nan 8.230 nan 0.000 0.416 132 T N 1.635 116.363 114.554 0.290 0.000 2.889 132 T HA 0.729 5.086 4.350 0.012 0.000 0.291 132 T C -0.446 174.326 174.700 0.120 0.000 0.995 132 T CA -0.608 61.617 62.100 0.207 0.000 1.092 132 T CB 1.680 70.623 68.868 0.125 0.000 0.954 132 T HN 0.678 nan 8.240 nan 0.000 0.506 133 V N 3.470 123.397 119.914 0.022 0.000 2.851 133 V HA 0.655 4.782 4.120 0.012 0.000 0.307 133 V C -1.868 174.168 176.094 -0.098 0.000 1.129 133 V CA -1.099 61.142 62.300 -0.099 0.000 0.932 133 V CB 1.713 33.283 31.823 -0.422 0.000 1.024 133 V HN 0.904 nan 8.190 nan 0.000 0.426 134 F N 4.425 124.275 119.950 -0.166 0.000 2.450 134 F HA 0.881 5.415 4.527 0.012 0.000 0.332 134 F C 0.500 176.241 175.800 -0.097 0.000 1.093 134 F CA -0.356 57.584 58.000 -0.101 0.000 1.003 134 F CB 2.190 41.133 39.000 -0.096 0.000 1.151 134 F HN 0.665 nan 8.300 nan 0.000 0.474 135 A N 2.935 125.814 122.820 0.099 0.000 2.446 135 A HA 0.749 5.076 4.320 0.012 0.000 0.282 135 A C -1.675 175.969 177.584 0.100 0.000 1.102 135 A CA -0.573 51.530 52.037 0.110 0.000 0.737 135 A CB 0.830 19.899 19.000 0.115 0.000 1.212 135 A HN 0.508 nan 8.150 nan 0.000 0.434 136 V N 2.226 122.179 119.914 0.065 0.000 2.628 136 V HA 0.832 4.959 4.120 0.012 0.000 0.306 136 V C 1.137 177.289 176.094 0.097 0.000 1.045 136 V CA 0.716 63.051 62.300 0.059 0.000 0.905 136 V CB 1.139 32.977 31.823 0.025 0.000 0.997 136 V HN 2.248 nan 8.190 nan 0.000 0.436 137 G N 4.437 113.304 108.800 0.112 0.000 2.566 137 G HA2 -0.270 3.698 3.960 0.012 0.000 0.280 137 G HA3 -0.270 3.698 3.960 0.012 0.000 0.280 137 G C 0.766 175.786 174.900 0.200 0.000 1.225 137 G CA 0.598 45.784 45.100 0.144 0.000 0.966 137 G HN 0.713 nan 8.290 nan 0.000 0.560 138 R N -0.558 120.094 120.500 0.254 0.000 2.241 138 R HA -0.049 4.298 4.340 0.012 0.000 0.224 138 R C 2.204 178.697 176.300 0.322 0.000 1.101 138 R CA 1.656 57.912 56.100 0.260 0.000 0.995 138 R CB -0.287 30.175 30.300 0.271 0.000 0.870 138 R HN 0.581 nan 8.270 nan 0.000 0.463 139 Y N 1.002 121.404 120.300 0.170 0.000 2.421 139 Y HA -0.092 4.465 4.550 0.012 0.000 0.292 139 Y C 2.132 178.136 175.900 0.172 0.000 1.136 139 Y CA 0.491 58.750 58.100 0.264 0.000 1.255 139 Y CB -0.320 38.300 38.460 0.267 0.000 0.991 139 Y HN -0.020 nan 8.280 nan 0.000 0.552 140 I N 0.201 120.911 120.570 0.233 0.000 2.142 140 I HA -0.280 3.897 4.170 0.012 0.000 0.240 140 I C 2.502 178.629 176.117 0.016 0.000 1.078 140 I CA 1.858 63.224 61.300 0.109 0.000 1.343 140 I CB -0.418 37.624 38.000 0.071 0.000 1.046 140 I HN 0.234 nan 8.210 nan 0.000 0.405 141 E N 0.479 120.640 120.200 -0.066 0.000 2.152 141 E HA -0.227 4.130 4.350 0.012 0.000 0.192 141 E C 1.875 178.286 176.600 -0.315 0.000 0.983 141 E CA 1.378 57.660 56.400 -0.197 0.000 0.818 141 E CB -0.620 28.926 29.700 -0.258 0.000 0.758 141 E HN 0.608 nan 8.360 nan 0.000 0.467 142 H N -0.919 117.980 119.070 -0.285 0.000 2.436 142 H HA 0.042 4.605 4.556 0.012 0.000 0.294 142 H C 0.900 175.858 175.328 -0.617 0.000 1.048 142 H CA 1.399 57.083 56.048 -0.607 0.000 1.353 142 H CB 0.158 29.248 29.762 -1.119 0.000 1.414 142 H HN 0.346 nan 8.280 nan 0.000 0.536 143 Y N -1.696 118.648 120.300 0.073 0.000 2.652 143 Y HA 0.011 4.568 4.550 0.012 0.000 0.274 143 Y C 2.148 178.096 175.900 0.081 0.000 1.148 143 Y CA -0.330 57.806 58.100 0.061 0.000 1.219 143 Y CB 0.118 38.597 38.460 0.032 0.000 1.337 143 Y HN -0.085 nan 8.280 nan 0.000 0.490 144 L N 1.506 122.849 121.223 0.200 0.000 2.042 144 L HA -0.191 4.157 4.340 0.012 0.000 0.210 144 L C 2.240 179.176 176.870 0.109 0.000 1.076 144 L CA 2.078 57.002 54.840 0.141 0.000 0.749 144 L CB -0.492 41.611 42.059 0.073 0.000 0.893 144 L HN 0.309 nan 8.230 nan 0.000 0.432 145 E N -0.770 119.460 120.200 0.050 0.000 2.058 145 E HA -0.293 4.064 4.350 0.012 0.000 0.194 145 E C 2.157 178.775 176.600 0.029 0.000 0.997 145 E CA 1.637 58.041 56.400 0.006 0.000 0.801 145 E CB -0.169 29.520 29.700 -0.018 0.000 0.746 145 E HN 0.628 nan 8.360 nan 0.000 0.450 146 E N -0.732 119.518 120.200 0.083 0.000 2.106 146 E HA -0.173 4.185 4.350 0.012 0.000 0.192 146 E C 1.804 178.482 176.600 0.129 0.000 0.984 146 E CA 0.801 57.261 56.400 0.100 0.000 0.806 146 E CB -0.159 29.620 29.700 0.133 0.000 0.750 146 E HN 0.301 nan 8.360 nan 0.000 0.458 147 F N 1.136 121.109 119.950 0.038 0.000 2.069 147 F HA -0.212 4.323 4.527 0.014 0.000 0.298 147 F C 1.905 177.670 175.800 -0.058 0.000 1.113 147 F CA 1.519 59.534 58.000 0.025 0.000 1.214 147 F CB -0.201 38.798 39.000 -0.002 0.000 0.978 147 F HN -0.026 nan 8.300 nan 0.000 0.474 148 L N -0.876 120.306 121.223 -0.068 0.000 2.044 148 L HA -0.189 4.158 4.340 0.012 0.000 0.205 148 L C 2.414 179.052 176.870 -0.386 0.000 1.075 148 L CA 1.646 56.255 54.840 -0.386 0.000 0.747 148 L CB -1.108 40.771 42.059 -0.300 0.000 0.903 148 L HN 0.123 nan 8.230 nan 0.000 0.435 149 T N -0.463 113.974 114.554 -0.196 0.000 2.665 149 T HA -0.215 4.142 4.350 0.012 0.000 0.268 149 T C 2.113 176.727 174.700 -0.142 0.000 1.035 149 T CA 1.949 63.965 62.100 -0.140 0.000 1.151 149 T CB -0.214 68.613 68.868 -0.068 0.000 0.862 149 T HN 0.563 nan 8.240 nan 0.000 0.438 150 S N 1.669 117.316 115.700 -0.088 0.000 2.371 150 S HA 0.069 4.546 4.470 0.012 0.000 0.224 150 S C 2.442 176.951 174.600 -0.152 0.000 1.029 150 S CA 0.949 59.162 58.200 0.021 0.000 0.978 150 S CB -0.643 62.695 63.200 0.231 0.000 0.833 150 S HN 0.496 nan 8.310 nan 0.000 0.466 151 A N 3.000 125.562 122.820 -0.430 0.000 1.883 151 A HA -0.190 4.137 4.320 0.012 0.000 0.217 151 A C 2.104 179.472 177.584 -0.359 0.000 1.186 151 A CA 2.055 53.566 52.037 -0.876 0.000 0.624 151 A CB -1.544 16.789 19.000 -1.111 0.000 0.822 151 A HN 0.676 nan 8.150 nan 0.000 0.444 152 N N 0.468 119.039 118.700 -0.217 0.000 2.094 152 N HA -0.251 4.497 4.740 0.012 0.000 0.191 152 N C 1.636 177.101 175.510 -0.076 0.000 1.023 152 N CA 2.350 55.419 53.050 0.032 0.000 0.857 152 N CB -0.300 38.174 38.487 -0.021 0.000 1.013 152 N HN 0.695 nan 8.380 nan 0.000 0.426 153 K N -2.406 117.851 120.400 -0.237 0.000 2.356 153 K HA 0.013 4.340 4.320 0.012 0.000 0.195 153 K C 0.806 177.141 176.600 -0.441 0.000 1.037 153 K CA 0.808 56.882 56.287 -0.356 0.000 1.014 153 K CB 0.060 32.305 32.500 -0.425 0.000 0.815 153 K HN 0.316 nan 8.250 nan 0.000 0.507 154 H N -0.831 118.181 119.070 -0.098 0.000 3.058 154 H HA 0.153 4.716 4.556 0.011 0.000 0.258 154 H C -0.606 174.668 175.328 -0.091 0.000 1.015 154 H CA -0.447 55.565 56.048 -0.060 0.000 1.210 154 H CB 0.255 30.040 29.762 0.038 0.000 1.481 154 H HN 0.089 nan 8.280 nan 0.000 0.492 155 F N 3.581 123.327 119.950 -0.340 0.000 2.421 155 F HA 0.211 4.747 4.527 0.015 0.000 0.358 155 F C 0.695 176.422 175.800 -0.121 0.000 1.115 155 F CA -0.755 57.036 58.000 -0.348 0.000 1.160 155 F CB 0.415 39.058 39.000 -0.595 0.000 1.123 155 F HN -0.025 nan 8.300 nan 0.000 0.508 156 M N 5.448 124.729 119.600 -0.532 0.000 2.175 156 M HA -0.188 4.300 4.480 0.012 0.000 0.192 156 M C -0.547 175.714 176.300 -0.064 0.000 0.473 156 M CA 0.321 55.391 55.300 -0.384 0.000 0.414 156 M CB -2.841 29.387 32.600 -0.621 0.000 1.069 156 M HN 0.168 nan 8.290 nan 0.000 0.933 157 V N 0.421 120.330 119.914 -0.008 0.000 2.673 157 V HA 0.364 4.491 4.120 0.012 0.000 0.303 157 V C 1.694 177.806 176.094 0.030 0.000 1.046 157 V CA 1.489 63.798 62.300 0.015 0.000 1.126 157 V CB 0.929 32.764 31.823 0.020 0.000 0.934 157 V HN 1.031 nan 8.190 nan 0.000 0.487 158 G N 3.343 112.106 108.800 -0.061 0.000 2.131 158 G HA2 -0.170 3.797 3.960 0.012 0.000 0.223 158 G HA3 -0.170 3.797 3.960 0.012 0.000 0.223 158 G C -0.065 174.529 174.900 -0.511 0.000 0.990 158 G CA -0.014 44.950 45.100 -0.228 0.000 0.671 158 G HN 0.839 nan 8.290 nan 0.000 0.521 159 H N -0.454 118.583 119.070 -0.055 0.000 2.954 159 H HA 0.296 4.861 4.556 0.015 0.000 0.361 159 H C -2.739 172.547 175.328 -0.071 0.000 1.122 159 H CA -1.424 54.588 56.048 -0.059 0.000 1.217 159 H CB 2.479 32.188 29.762 -0.088 0.000 1.776 159 H HN 0.070 nan 8.280 nan 0.000 0.533 160 P HA 0.011 nan 4.420 nan 0.000 0.262 160 P C -0.266 177.017 177.300 -0.027 0.000 1.199 160 P CA 0.099 63.195 63.100 -0.007 0.000 0.763 160 P CB 0.720 32.422 31.700 0.004 0.000 0.790 161 V N 6.279 126.126 119.914 -0.111 0.000 2.531 161 V HA 0.376 4.503 4.120 0.012 0.000 0.301 161 V C 0.338 176.191 176.094 -0.402 0.000 1.034 161 V CA -0.662 61.528 62.300 -0.184 0.000 0.865 161 V CB 1.953 33.677 31.823 -0.165 0.000 0.995 161 V HN 0.348 nan 8.190 nan 0.000 0.424 162 I N 5.218 125.572 120.570 -0.359 0.000 2.330 162 I HA 0.429 4.606 4.170 0.012 0.000 0.289 162 I C -0.639 175.124 176.117 -0.590 0.000 1.001 162 I CA -0.212 60.785 61.300 -0.506 0.000 1.193 162 I CB 1.102 38.808 38.000 -0.490 0.000 1.345 162 I HN 0.427 nan 8.210 nan 0.000 0.461 163 F N 5.767 125.595 119.950 -0.202 0.000 2.444 163 F HA 0.285 4.819 4.527 0.013 0.000 0.360 163 F C -0.200 175.504 175.800 -0.160 0.000 1.106 163 F CA -0.513 57.413 58.000 -0.124 0.000 1.170 163 F CB 0.279 39.277 39.000 -0.004 0.000 1.113 163 F HN 0.334 nan 8.300 nan 0.000 0.521 164 Y N 4.451 124.929 120.300 0.296 0.000 2.385 164 Y HA 0.480 5.037 4.550 0.012 0.000 0.341 164 Y C -0.077 175.884 175.900 0.101 0.000 0.965 164 Y CA -0.731 57.499 58.100 0.216 0.000 1.180 164 Y CB 0.650 39.208 38.460 0.163 0.000 1.139 164 Y HN 0.377 nan 8.280 nan 0.000 0.502 165 I N 4.978 125.690 120.570 0.237 0.000 2.359 165 I HA 0.284 4.462 4.170 0.012 0.000 0.284 165 I C -0.742 175.382 176.117 0.011 0.000 1.018 165 I CA -0.583 60.762 61.300 0.075 0.000 1.173 165 I CB 0.823 38.870 38.000 0.078 0.000 1.326 165 I HN 0.469 nan 8.210 nan 0.000 0.462 166 M N 7.944 127.412 119.600 -0.219 0.000 2.063 166 M HA 0.399 4.886 4.480 0.012 0.000 0.348 166 M C -0.362 175.857 176.300 -0.135 0.000 1.180 166 M CA -0.513 54.611 55.300 -0.293 0.000 1.059 166 M CB 1.149 33.187 32.600 -0.936 0.000 1.544 166 M HN 0.406 nan 8.290 nan 0.000 0.447 167 V N 0.369 120.275 119.914 -0.013 0.000 2.914 167 V HA 0.704 4.831 4.120 0.012 0.000 0.314 167 V C 0.199 176.326 176.094 0.054 0.000 1.084 167 V CA -0.792 61.525 62.300 0.029 0.000 0.963 167 V CB 2.075 33.917 31.823 0.031 0.000 1.025 167 V HN 0.810 nan 8.190 nan 0.000 0.432 168 D N 0.339 120.776 120.400 0.062 0.000 2.305 168 D HA 0.065 4.712 4.640 0.012 0.000 0.206 168 D C 0.152 176.484 176.300 0.054 0.000 0.974 168 D CA 0.753 54.791 54.000 0.063 0.000 0.871 168 D CB 0.309 41.148 40.800 0.065 0.000 0.947 168 D HN 0.682 nan 8.370 nan 0.000 0.516 169 D N -0.084 120.344 120.400 0.048 0.000 2.402 169 D HA 0.164 4.812 4.640 0.012 0.000 0.252 169 D C 0.879 177.198 176.300 0.032 0.000 1.294 169 D CA -0.624 53.400 54.000 0.039 0.000 0.948 169 D CB 1.937 42.759 40.800 0.037 0.000 1.202 169 D HN -0.243 nan 8.370 nan 0.000 0.561 170 V N 2.488 122.420 119.914 0.030 0.000 2.809 170 V HA -0.127 4.000 4.120 0.012 0.000 0.256 170 V C 2.269 178.373 176.094 0.018 0.000 1.080 170 V CA 1.776 64.091 62.300 0.025 0.000 1.102 170 V CB -0.603 31.235 31.823 0.026 0.000 0.705 170 V HN 0.675 nan 8.190 nan 0.000 0.475 171 S N 0.099 115.808 115.700 0.016 0.000 2.555 171 S HA -0.088 4.389 4.470 0.012 0.000 0.230 171 S C 1.888 176.491 174.600 0.004 0.000 0.978 171 S CA 0.945 59.151 58.200 0.010 0.000 0.934 171 S CB -0.259 62.947 63.200 0.010 0.000 0.766 171 S HN 0.603 nan 8.310 nan 0.000 0.533 172 R N -0.422 120.081 120.500 0.005 0.000 2.373 172 R HA 0.407 4.754 4.340 0.012 0.000 0.221 172 R C 0.476 176.770 176.300 -0.010 0.000 0.893 172 R CA -0.231 55.867 56.100 -0.003 0.000 1.049 172 R CB 0.015 30.316 30.300 0.001 0.000 1.119 172 R HN 0.472 nan 8.270 nan 0.000 0.535 173 M N 3.507 123.104 119.600 -0.006 0.000 2.366 173 M HA -0.010 4.477 4.480 0.012 0.000 0.414 173 M C -2.143 174.135 176.300 -0.037 0.000 1.578 173 M CA -0.767 54.521 55.300 -0.020 0.000 0.892 173 M CB 0.532 33.124 32.600 -0.013 0.000 2.082 173 M HN -0.102 nan 8.290 nan 0.000 0.498 174 P HA 0.180 nan 4.420 nan 0.000 0.271 174 P C -1.454 175.794 177.300 -0.087 0.000 1.218 174 P CA -0.056 63.008 63.100 -0.060 0.000 0.780 174 P CB 0.408 32.073 31.700 -0.059 0.000 0.901 175 L N 3.801 124.981 121.223 -0.072 0.000 2.295 175 L HA 0.535 4.882 4.340 0.012 0.000 0.281 175 L C 0.551 177.374 176.870 -0.079 0.000 1.018 175 L CA -0.672 54.123 54.840 -0.075 0.000 0.841 175 L CB 0.412 42.450 42.059 -0.035 0.000 1.218 175 L HN 0.332 nan 8.230 nan 0.000 0.424 176 I N -1.162 119.336 120.570 -0.119 0.000 2.530 176 I HA 0.598 4.775 4.170 0.012 0.000 0.297 176 I C -0.256 175.819 176.117 -0.070 0.000 1.011 176 I CA -0.718 60.522 61.300 -0.100 0.000 1.107 176 I CB 2.008 39.929 38.000 -0.131 0.000 1.285 176 I HN 0.491 nan 8.210 nan 0.000 0.436 177 E N 5.573 125.751 120.200 -0.038 0.000 2.290 177 E HA 0.395 4.752 4.350 0.012 0.000 0.277 177 E C -1.338 175.263 176.600 0.001 0.000 1.035 177 E CA -0.395 56.000 56.400 -0.007 0.000 0.873 177 E CB 0.871 30.567 29.700 -0.006 0.000 1.029 177 E HN 0.624 nan 8.360 nan 0.000 0.419 178 L N 4.056 125.303 121.223 0.041 0.000 2.309 178 L HA 0.498 4.845 4.340 0.012 0.000 0.282 178 L C 0.939 177.839 176.870 0.049 0.000 1.036 178 L CA -0.765 54.117 54.840 0.071 0.000 0.806 178 L CB 1.599 43.752 42.059 0.156 0.000 1.220 178 L HN 0.671 nan 8.230 nan 0.000 0.429 179 G N 2.449 111.270 108.800 0.035 0.000 2.535 179 G HA2 0.430 4.398 3.960 0.012 0.000 0.282 179 G HA3 0.430 4.398 3.960 0.012 0.000 0.282 179 G C -2.595 172.311 174.900 0.009 0.000 1.350 179 G CA -1.105 44.002 45.100 0.012 0.000 1.039 179 G HN 0.359 nan 8.290 nan 0.000 0.509 180 P HA 0.209 nan 4.420 nan 0.000 0.266 180 P C 0.455 177.741 177.300 -0.024 0.000 1.195 180 P CA 0.054 63.144 63.100 -0.016 0.000 0.768 180 P CB 0.481 32.168 31.700 -0.022 0.000 0.838 181 L N -1.318 119.885 121.223 -0.032 0.000 4.496 181 L HA -0.272 4.076 4.340 0.012 0.000 0.419 181 L C 0.170 176.995 176.870 -0.075 0.000 1.139 181 L CA 0.778 55.589 54.840 -0.048 0.000 0.975 181 L CB -1.227 40.804 42.059 -0.047 0.000 2.099 181 L HN 0.470 nan 8.230 nan 0.000 0.818 182 R N 0.176 120.639 120.500 -0.061 0.000 2.387 182 R HA 0.730 5.077 4.340 0.012 0.000 0.314 182 R C -0.012 176.255 176.300 -0.054 0.000 0.958 182 R CA 0.321 56.352 56.100 -0.114 0.000 0.846 182 R CB 1.872 32.192 30.300 0.033 0.000 1.147 182 R HN 0.256 nan 8.270 nan 0.000 0.447 183 S N 1.689 117.313 115.700 -0.127 0.000 2.697 183 S HA 0.834 5.312 4.470 0.012 0.000 0.289 183 S C -0.936 173.695 174.600 0.050 0.000 1.149 183 S CA -0.927 57.268 58.200 -0.009 0.000 0.850 183 S CB 1.415 64.549 63.200 -0.110 0.000 1.151 183 S HN 0.486 nan 8.310 nan 0.000 0.491 184 F N -1.324 118.572 119.950 -0.090 0.000 2.711 184 F HA 0.901 5.435 4.527 0.011 0.000 0.313 184 F C -1.560 174.179 175.800 -0.102 0.000 1.141 184 F CA -1.142 56.815 58.000 -0.072 0.000 0.941 184 F CB 1.426 40.480 39.000 0.090 0.000 1.349 184 F HN 0.911 nan 8.300 nan 0.000 0.464 185 K N 0.856 121.237 120.400 -0.032 0.000 2.525 185 K HA 0.753 5.081 4.320 0.012 0.000 0.254 185 K C -2.356 174.217 176.600 -0.044 0.000 0.934 185 K CA -0.942 55.233 56.287 -0.187 0.000 0.802 185 K CB 2.385 34.708 32.500 -0.295 0.000 1.295 185 K HN 0.616 nan 8.250 nan 0.000 0.433 186 V N 2.903 122.731 119.914 -0.143 0.000 2.532 186 V HA 0.550 4.677 4.120 0.012 0.000 0.295 186 V C -0.906 174.964 176.094 -0.374 0.000 1.041 186 V CA -0.577 61.676 62.300 -0.078 0.000 0.926 186 V CB 0.581 32.441 31.823 0.061 0.000 0.992 186 V HN 0.651 nan 8.190 nan 0.000 0.457 187 F N 1.974 121.939 119.950 0.024 0.000 2.532 187 F HA 0.519 5.053 4.527 0.012 0.000 0.321 187 F C 0.235 176.040 175.800 0.009 0.000 1.089 187 F CA -0.824 57.192 58.000 0.026 0.000 0.926 187 F CB 1.871 40.893 39.000 0.036 0.000 1.168 187 F HN 0.297 nan 8.300 nan 0.000 0.459 188 K N 4.297 124.826 120.400 0.215 0.000 2.276 188 K HA 0.589 4.917 4.320 0.012 0.000 0.283 188 K C -0.828 175.861 176.600 0.148 0.000 1.044 188 K CA -0.291 56.079 56.287 0.139 0.000 0.944 188 K CB 0.619 33.181 32.500 0.103 0.000 1.012 188 K HN 0.719 nan 8.250 nan 0.000 0.472 189 I N -0.277 120.358 120.570 0.109 0.000 2.892 189 I HA 0.449 4.627 4.170 0.012 0.000 0.306 189 I C -0.705 175.465 176.117 0.088 0.000 1.078 189 I CA -1.232 60.132 61.300 0.106 0.000 1.032 189 I CB 1.817 39.887 38.000 0.118 0.000 1.229 189 I HN 0.406 nan 8.210 nan 0.000 0.435 190 K N 4.022 124.470 120.400 0.080 0.000 2.368 190 K HA 0.338 4.665 4.320 0.012 0.000 0.282 190 K C -2.266 174.376 176.600 0.070 0.000 1.035 190 K CA -1.468 54.858 56.287 0.065 0.000 0.973 190 K CB 0.590 33.121 32.500 0.053 0.000 0.957 190 K HN 0.471 nan 8.250 nan 0.000 0.474 191 P HA 0.109 nan 4.420 nan 0.000 0.286 191 P C -0.875 176.456 177.300 0.051 0.000 1.321 191 P CA -0.275 62.862 63.100 0.061 0.000 0.790 191 P CB 0.851 32.586 31.700 0.059 0.000 0.897 192 E N 2.853 123.081 120.200 0.047 0.000 2.418 192 E HA -0.007 4.351 4.350 0.012 0.000 0.261 192 E C 0.911 177.533 176.600 0.038 0.000 1.070 192 E CA -0.014 56.407 56.400 0.035 0.000 0.931 192 E CB 0.913 30.627 29.700 0.023 0.000 0.954 192 E HN 0.268 nan 8.360 nan 0.000 0.439 193 K N 1.461 121.878 120.400 0.029 0.000 1.980 193 K HA -0.009 4.318 4.320 0.012 0.000 0.208 193 K C 0.662 177.286 176.600 0.040 0.000 1.043 193 K CA 1.120 57.428 56.287 0.035 0.000 0.938 193 K CB -0.117 32.398 32.500 0.025 0.000 0.724 193 K HN 0.305 nan 8.250 nan 0.000 0.438 194 R N 1.128 121.630 120.500 0.003 0.000 2.643 194 R HA -0.009 4.338 4.340 0.012 0.000 0.270 194 R C 1.274 177.564 176.300 -0.017 0.000 1.061 194 R CA 0.016 56.093 56.100 -0.038 0.000 1.107 194 R CB 0.185 30.401 30.300 -0.139 0.000 0.999 194 R HN 0.500 nan 8.270 nan 0.000 0.460 195 W N 2.863 124.143 121.300 -0.034 0.000 2.519 195 W HA -0.131 4.536 4.660 0.012 0.000 0.266 195 W C 0.403 176.852 176.519 -0.117 0.000 1.253 195 W CA 0.345 57.643 57.345 -0.079 0.000 1.274 195 W CB -0.165 29.258 29.460 -0.062 0.000 1.114 195 W HN 0.562 nan 8.180 nan 0.000 0.596 196 Q N 1.432 120.729 119.800 -0.838 0.000 2.084 196 Q HA -0.163 4.185 4.340 0.012 0.000 0.202 196 Q C 1.824 177.622 176.000 -0.335 0.000 0.978 196 Q CA 2.404 57.697 55.803 -0.850 0.000 0.844 196 Q CB -0.485 27.781 28.738 -0.788 0.000 0.898 196 Q HN 0.191 nan 8.270 nan 0.000 0.426 197 D N -0.028 120.254 120.400 -0.198 0.000 2.149 197 D HA -0.081 4.566 4.640 0.012 0.000 0.201 197 D C 1.848 178.117 176.300 -0.051 0.000 0.972 197 D CA 0.710 54.663 54.000 -0.079 0.000 0.835 197 D CB -0.059 40.715 40.800 -0.044 0.000 0.966 197 D HN 0.255 nan 8.370 nan 0.000 0.476 198 I N 0.783 121.327 120.570 -0.043 0.000 2.113 198 I HA -0.324 3.853 4.170 0.012 0.000 0.242 198 I C 2.583 178.636 176.117 -0.107 0.000 1.064 198 I CA 1.177 62.454 61.300 -0.039 0.000 1.320 198 I CB -0.311 37.685 38.000 -0.007 0.000 1.028 198 I HN -0.034 nan 8.210 nan 0.000 0.406 199 S N 0.237 115.892 115.700 -0.075 0.000 2.382 199 S HA -0.144 4.333 4.470 0.012 0.000 0.228 199 S C 2.051 176.588 174.600 -0.105 0.000 1.027 199 S CA 1.329 59.474 58.200 -0.091 0.000 0.991 199 S CB -0.099 63.110 63.200 0.015 0.000 0.823 199 S HN 0.294 nan 8.310 nan 0.000 0.469 200 M N -0.046 119.519 119.600 -0.057 0.000 2.334 200 M HA 0.084 4.571 4.480 0.012 0.000 0.266 200 M C 2.122 178.452 176.300 0.049 0.000 1.082 200 M CA 0.698 56.012 55.300 0.023 0.000 1.141 200 M CB -0.235 32.403 32.600 0.063 0.000 1.380 200 M HN 0.314 nan 8.290 nan 0.000 0.440 201 M N 0.293 119.885 119.600 -0.013 0.000 2.149 201 M HA -0.174 4.314 4.480 0.012 0.000 0.261 201 M C 1.996 178.143 176.300 -0.256 0.000 1.064 201 M CA 1.717 56.969 55.300 -0.080 0.000 1.102 201 M CB -1.036 31.536 32.600 -0.048 0.000 1.369 201 M HN 0.256 nan 8.290 nan 0.000 0.408 202 R N -0.499 119.757 120.500 -0.405 0.000 2.159 202 R HA -0.247 4.100 4.340 0.012 0.000 0.252 202 R C 2.100 178.226 176.300 -0.289 0.000 1.144 202 R CA 1.746 57.451 56.100 -0.657 0.000 0.961 202 R CB -0.546 29.208 30.300 -0.910 0.000 0.877 202 R HN 0.343 nan 8.270 nan 0.000 0.444 203 M N 0.733 120.209 119.600 -0.206 0.000 2.082 203 M HA -0.216 4.272 4.480 0.012 0.000 0.258 203 M C 2.193 178.281 176.300 -0.354 0.000 1.069 203 M CA 1.691 56.892 55.300 -0.164 0.000 1.102 203 M CB -0.901 31.683 32.600 -0.027 0.000 1.336 203 M HN 0.151 nan 8.290 nan 0.000 0.404 204 K N -0.341 119.599 120.400 -0.767 0.000 2.002 204 K HA -0.130 4.197 4.320 0.012 0.000 0.209 204 K C 1.918 178.293 176.600 -0.375 0.000 1.048 204 K CA 1.954 57.705 56.287 -0.894 0.000 0.930 204 K CB -0.059 31.605 32.500 -1.394 0.000 0.714 204 K HN 0.258 nan 8.250 nan 0.000 0.438 205 T N 1.805 116.233 114.554 -0.210 0.000 2.720 205 T HA -0.139 4.219 4.350 0.012 0.000 0.268 205 T C 1.888 176.664 174.700 0.127 0.000 1.037 205 T CA 1.663 63.787 62.100 0.041 0.000 1.144 205 T CB -0.201 68.827 68.868 0.267 0.000 0.864 205 T HN 0.205 nan 8.240 nan 0.000 0.444 206 I N 1.130 121.757 120.570 0.095 0.000 2.226 206 I HA -0.117 4.061 4.170 0.012 0.000 0.245 206 I C 2.889 178.970 176.117 -0.060 0.000 1.100 206 I CA 1.353 62.680 61.300 0.045 0.000 1.374 206 I CB -0.679 37.358 38.000 0.061 0.000 1.057 206 I HN 0.314 nan 8.210 nan 0.000 0.413 207 G N 0.137 108.874 108.800 -0.105 0.000 2.408 207 G HA2 -0.200 3.767 3.960 0.012 0.000 0.217 207 G HA3 -0.200 3.767 3.960 0.012 0.000 0.217 207 G C 1.523 176.321 174.900 -0.169 0.000 1.150 207 G CA 0.482 45.498 45.100 -0.139 0.000 0.776 207 G HN 0.411 nan 8.290 nan 0.000 0.542 208 E N -0.291 119.799 120.200 -0.184 0.000 2.106 208 E HA -0.093 4.265 4.350 0.012 0.000 0.192 208 E C 2.225 178.611 176.600 -0.357 0.000 0.984 208 E CA 0.686 56.937 56.400 -0.247 0.000 0.806 208 E CB -0.151 29.390 29.700 -0.264 0.000 0.750 208 E HN 0.506 nan 8.360 nan 0.000 0.458 209 H N 0.193 119.060 119.070 -0.338 0.000 2.395 209 H HA -0.011 4.552 4.556 0.012 0.000 0.299 209 H C 2.300 177.227 175.328 -0.668 0.000 1.070 209 H CA 0.883 56.595 56.048 -0.561 0.000 1.356 209 H CB 0.078 29.463 29.762 -0.629 0.000 1.401 209 H HN 0.169 nan 8.280 nan 0.000 0.524 210 I N 0.391 120.752 120.570 -0.349 0.000 2.208 210 I HA -0.253 3.924 4.170 0.012 0.000 0.245 210 I C 2.447 178.370 176.117 -0.323 0.000 1.097 210 I CA 0.926 62.027 61.300 -0.332 0.000 1.363 210 I CB -0.143 37.727 38.000 -0.218 0.000 1.051 210 I HN 0.013 nan 8.210 nan 0.000 0.413 211 V N 0.736 120.492 119.914 -0.263 0.000 2.379 211 V HA -0.219 3.908 4.120 0.012 0.000 0.245 211 V C 2.635 178.616 176.094 -0.189 0.000 1.044 211 V CA 1.856 64.031 62.300 -0.208 0.000 1.036 211 V CB -0.925 30.808 31.823 -0.150 0.000 0.664 211 V HN 0.475 nan 8.190 nan 0.000 0.453 212 A N 0.260 122.958 122.820 -0.203 0.000 1.898 212 A HA -0.174 4.153 4.320 0.012 0.000 0.216 212 A C 1.926 179.556 177.584 0.075 0.000 1.181 212 A CA 2.520 54.513 52.037 -0.073 0.000 0.620 212 A CB -0.363 18.576 19.000 -0.101 0.000 0.819 212 A HN 0.943 nan 8.150 nan 0.000 0.442 213 H N -4.926 114.110 119.070 -0.056 0.000 2.192 213 H HA 0.295 4.858 4.556 0.012 0.000 0.176 213 H C 1.503 176.794 175.328 -0.063 0.000 0.901 213 H CA 0.155 56.229 56.048 0.044 0.000 0.923 213 H CB -0.421 29.426 29.762 0.143 0.000 1.057 213 H HN 0.133 nan 8.280 nan 0.000 0.394 214 I N 2.499 122.793 120.570 -0.461 0.000 2.185 214 I HA -0.351 3.826 4.170 0.012 0.000 0.246 214 I C 2.625 178.637 176.117 -0.175 0.000 1.088 214 I CA 2.342 63.478 61.300 -0.273 0.000 1.347 214 I CB -0.526 37.178 38.000 -0.494 0.000 1.041 214 I HN 0.549 nan 8.210 nan 0.000 0.415 215 Q N 0.532 120.144 119.800 -0.313 0.000 2.197 215 Q HA -0.251 4.096 4.340 0.012 0.000 0.207 215 Q C 1.770 177.630 176.000 -0.234 0.000 0.984 215 Q CA 1.784 57.402 55.803 -0.309 0.000 0.869 215 Q CB -0.543 27.956 28.738 -0.399 0.000 0.906 215 Q HN 0.605 nan 8.270 nan 0.000 0.426 216 H N 0.269 119.348 119.070 0.015 0.000 2.535 216 H HA 0.136 4.699 4.556 0.012 0.000 0.273 216 H C 0.985 176.349 175.328 0.060 0.000 0.983 216 H CA 1.148 57.217 56.048 0.036 0.000 1.238 216 H CB 0.357 30.149 29.762 0.051 0.000 1.412 216 H HN 0.576 nan 8.280 nan 0.000 0.562 217 E N 0.633 120.939 120.200 0.176 0.000 2.290 217 E HA 0.083 4.440 4.350 0.012 0.000 0.197 217 E C 0.556 177.246 176.600 0.151 0.000 0.948 217 E CA 0.185 56.701 56.400 0.195 0.000 0.895 217 E CB 1.072 30.959 29.700 0.313 0.000 0.865 217 E HN 0.151 nan 8.360 nan 0.000 0.486 218 V N -1.555 118.431 119.914 0.120 0.000 2.914 218 V HA 0.327 4.454 4.120 0.012 0.000 0.314 218 V C -0.100 175.989 176.094 -0.009 0.000 1.084 218 V CA -0.811 61.548 62.300 0.097 0.000 0.963 218 V CB 2.225 34.158 31.823 0.183 0.000 1.025 218 V HN -0.132 nan 8.190 nan 0.000 0.432 219 D N 1.416 121.785 120.400 -0.051 0.000 2.240 219 D HA 0.206 4.853 4.640 0.012 0.000 0.206 219 D C -0.138 175.797 176.300 -0.607 0.000 0.963 219 D CA 1.625 55.448 54.000 -0.295 0.000 0.863 219 D CB 0.412 41.064 40.800 -0.247 0.000 0.973 219 D HN 0.541 nan 8.370 nan 0.000 0.501 220 F N -0.298 119.663 119.950 0.019 0.000 2.629 220 F HA 0.487 5.021 4.527 0.011 0.000 0.316 220 F C -0.635 175.208 175.800 0.072 0.000 1.081 220 F CA -1.219 56.785 58.000 0.008 0.000 0.954 220 F CB 2.164 41.154 39.000 -0.018 0.000 1.337 220 F HN -0.340 nan 8.300 nan 0.000 0.474 221 L N 1.609 122.959 121.223 0.212 0.000 2.482 221 L HA 0.655 5.002 4.340 0.012 0.000 0.263 221 L C -2.125 174.750 176.870 0.008 0.000 0.957 221 L CA -0.478 54.474 54.840 0.186 0.000 0.836 221 L CB 1.611 43.725 42.059 0.093 0.000 1.324 221 L HN 0.466 nan 8.230 nan 0.000 0.406 222 F N 3.071 123.133 119.950 0.187 0.000 2.508 222 F HA 0.662 5.196 4.527 0.012 0.000 0.325 222 F C -0.236 175.527 175.800 -0.063 0.000 1.090 222 F CA -0.314 57.737 58.000 0.084 0.000 0.945 222 F CB 1.904 41.027 39.000 0.205 0.000 1.156 222 F HN 0.430 nan 8.300 nan 0.000 0.463 223 C N 4.300 123.486 119.300 -0.189 0.000 2.379 223 C HA 0.812 5.279 4.460 0.012 0.000 0.323 223 C C -0.239 174.582 174.990 -0.282 0.000 1.262 223 C CA -1.020 57.795 59.018 -0.340 0.000 1.581 223 C CB 0.438 27.709 27.740 -0.781 0.000 2.221 223 C HN 0.749 nan 8.230 nan 0.000 0.497 224 M N 1.465 121.007 119.600 -0.097 0.000 2.531 224 M HA 0.325 4.813 4.480 0.012 0.000 0.286 224 M C -1.416 174.800 176.300 -0.140 0.000 1.232 224 M CA -0.458 54.807 55.300 -0.057 0.000 0.877 224 M CB 1.997 34.645 32.600 0.079 0.000 1.726 224 M HN 0.541 nan 8.290 nan 0.000 0.463 225 D N 1.135 121.452 120.400 -0.137 0.000 2.414 225 D HA 0.058 4.705 4.640 0.012 0.000 0.242 225 D C 0.682 176.772 176.300 -0.349 0.000 1.129 225 D CA 0.070 53.950 54.000 -0.201 0.000 0.885 225 D CB 1.640 42.322 40.800 -0.197 0.000 1.198 225 D HN 0.352 nan 8.370 nan 0.000 0.437 226 V N 2.231 121.929 119.914 -0.359 0.000 2.667 226 V HA -0.133 3.994 4.120 0.012 0.000 0.252 226 V C 0.815 176.783 176.094 -0.210 0.000 1.065 226 V CA 1.290 63.328 62.300 -0.437 0.000 1.083 226 V CB -0.286 31.418 31.823 -0.198 0.000 0.692 226 V HN 0.599 nan 8.190 nan 0.000 0.468 227 D N 0.436 120.608 120.400 -0.380 0.000 2.841 227 D HA 0.035 4.682 4.640 0.012 0.000 0.244 227 D C 0.280 176.459 176.300 -0.202 0.000 1.228 227 D CA 0.067 53.701 54.000 -0.610 0.000 0.872 227 D CB -0.116 40.012 40.800 -1.120 0.000 1.082 227 D HN 0.584 nan 8.370 nan 0.000 0.457 228 Q N -0.648 119.156 119.800 0.007 0.000 2.484 228 Q HA 0.656 5.004 4.340 0.012 0.000 0.285 228 Q C -0.990 175.097 176.000 0.145 0.000 1.097 228 Q CA -1.285 54.571 55.803 0.089 0.000 0.802 228 Q CB 3.041 31.799 28.738 0.033 0.000 1.444 228 Q HN 0.119 nan 8.270 nan 0.000 0.429 229 V N -1.182 118.755 119.914 0.038 0.000 2.808 229 V HA 0.536 4.663 4.120 0.012 0.000 0.308 229 V C -1.008 175.030 176.094 -0.093 0.000 1.099 229 V CA -1.032 61.282 62.300 0.023 0.000 0.920 229 V CB 1.049 32.944 31.823 0.120 0.000 1.014 229 V HN 0.600 nan 8.190 nan 0.000 0.425 230 F N 2.804 122.771 119.950 0.028 0.000 2.504 230 F HA 0.387 4.923 4.527 0.013 0.000 0.369 230 F C 1.559 177.348 175.800 -0.020 0.000 1.082 230 F CA 0.151 58.178 58.000 0.045 0.000 1.216 230 F CB 1.028 40.098 39.000 0.116 0.000 1.108 230 F HN 0.559 nan 8.300 nan 0.000 0.554 231 Q N 0.956 120.754 119.800 -0.004 0.000 2.396 231 Q HA 0.150 4.497 4.340 0.012 0.000 0.220 231 Q C 0.081 175.858 176.000 -0.373 0.000 0.900 231 Q CA 0.658 56.406 55.803 -0.093 0.000 0.925 231 Q CB 0.774 29.523 28.738 0.018 0.000 1.065 231 Q HN 0.669 nan 8.270 nan 0.000 0.535 232 D N -0.652 119.455 120.400 -0.487 0.000 2.838 232 D HA 0.148 4.795 4.640 0.012 0.000 0.334 232 D C -0.865 175.325 176.300 -0.183 0.000 1.315 232 D CA -0.521 53.210 54.000 -0.447 0.000 0.917 232 D CB 1.410 42.123 40.800 -0.146 0.000 1.435 232 D HN -0.306 nan 8.370 nan 0.000 0.517 233 K N 0.785 121.216 120.400 0.051 0.000 2.489 233 K HA 0.130 4.457 4.320 0.012 0.000 0.278 233 K C -0.344 176.377 176.600 0.202 0.000 1.000 233 K CA 0.355 56.751 56.287 0.182 0.000 1.012 233 K CB 0.053 32.646 32.500 0.155 0.000 0.903 233 K HN 0.352 nan 8.250 nan 0.000 0.485 234 F N 1.766 121.777 119.950 0.102 0.000 2.824 234 F HA 0.341 4.875 4.527 0.011 0.000 0.375 234 F C 0.205 175.940 175.800 -0.109 0.000 1.190 234 F CA -0.480 57.606 58.000 0.144 0.000 1.180 234 F CB 0.832 40.076 39.000 0.407 0.000 1.477 234 F HN 0.582 nan 8.300 nan 0.000 0.542 235 G N 1.407 110.187 108.800 -0.034 0.000 3.107 235 G HA2 0.364 4.331 3.960 0.012 0.000 0.232 235 G HA3 0.364 4.331 3.960 0.012 0.000 0.232 235 G C 0.809 175.519 174.900 -0.317 0.000 1.339 235 G CA -0.130 44.866 45.100 -0.174 0.000 1.033 235 G HN 0.546 nan 8.290 nan 0.000 0.567 236 V N -0.640 119.068 119.914 -0.343 0.000 2.660 236 V HA -0.172 3.955 4.120 0.012 0.000 0.257 236 V C 2.403 178.233 176.094 -0.440 0.000 1.088 236 V CA 2.560 64.576 62.300 -0.473 0.000 1.106 236 V CB -0.831 30.756 31.823 -0.394 0.000 0.686 236 V HN 0.782 nan 8.190 nan 0.000 0.481 237 E N 2.895 122.854 120.200 -0.401 0.000 2.267 237 E HA -0.272 4.085 4.350 0.012 0.000 0.197 237 E C 1.889 178.183 176.600 -0.510 0.000 0.998 237 E CA 2.149 58.251 56.400 -0.497 0.000 0.830 237 E CB -1.050 28.370 29.700 -0.468 0.000 0.751 237 E HN 0.838 nan 8.360 nan 0.000 0.491 238 T N -1.011 113.253 114.554 -0.483 0.000 3.129 238 T HA 0.225 4.583 4.350 0.012 0.000 0.251 238 T C 1.135 175.752 174.700 -0.138 0.000 1.117 238 T CA -0.277 61.597 62.100 -0.377 0.000 1.034 238 T CB -0.275 68.327 68.868 -0.442 0.000 0.968 238 T HN 0.019 nan 8.240 nan 0.000 0.526 239 L N 1.613 122.618 121.223 -0.363 0.000 2.349 239 L HA 0.667 5.014 4.340 0.012 0.000 0.275 239 L C 0.879 177.448 176.870 -0.502 0.000 1.115 239 L CA -0.223 54.262 54.840 -0.591 0.000 0.820 239 L CB 0.848 42.187 42.059 -1.199 0.000 1.135 239 L HN 0.439 nan 8.230 nan 0.000 0.445 240 G N 1.098 109.655 108.800 -0.405 0.000 2.506 240 G HA2 0.164 4.131 3.960 0.012 0.000 0.292 240 G HA3 0.164 4.131 3.960 0.012 0.000 0.292 240 G C -0.033 175.002 174.900 0.224 0.000 1.425 240 G CA -0.440 44.632 45.100 -0.047 0.000 0.788 240 G HN 0.455 nan 8.290 nan 0.000 0.490 241 E N -0.411 119.941 120.200 0.255 0.000 2.065 241 E HA -0.119 4.238 4.350 0.012 0.000 0.201 241 E C 1.182 177.886 176.600 0.173 0.000 1.016 241 E CA 2.063 58.597 56.400 0.223 0.000 0.818 241 E CB -0.188 29.616 29.700 0.173 0.000 0.749 241 E HN 0.646 nan 8.360 nan 0.000 0.453 242 S N -0.551 115.239 115.700 0.150 0.000 2.619 242 S HA 0.517 4.994 4.470 0.012 0.000 0.280 242 S C -0.610 174.046 174.600 0.093 0.000 1.150 242 S CA -0.996 57.305 58.200 0.169 0.000 0.978 242 S CB 2.113 65.473 63.200 0.267 0.000 1.041 242 S HN -0.080 nan 8.310 nan 0.000 0.485 243 V N 1.917 121.870 119.914 0.065 0.000 2.487 243 V HA 0.911 5.039 4.120 0.012 0.000 0.298 243 V C 0.251 176.341 176.094 -0.007 0.000 1.028 243 V CA -0.458 61.837 62.300 -0.009 0.000 0.860 243 V CB 1.206 33.013 31.823 -0.027 0.000 0.991 243 V HN 1.252 nan 8.190 nan 0.000 0.427 244 A N 3.589 126.274 122.820 -0.224 0.000 2.384 244 A HA 0.893 5.221 4.320 0.012 0.000 0.312 244 A C -0.830 176.742 177.584 -0.020 0.000 1.113 244 A CA -0.744 51.079 52.037 -0.356 0.000 0.779 244 A CB 1.929 20.100 19.000 -1.382 0.000 1.307 244 A HN 0.737 nan 8.150 nan 0.000 0.436 245 Q N 1.136 121.036 119.800 0.166 0.000 2.348 245 Q HA 0.539 4.887 4.340 0.012 0.000 0.265 245 Q C -1.380 174.805 176.000 0.310 0.000 0.998 245 Q CA -0.167 55.773 55.803 0.229 0.000 0.831 245 Q CB 0.856 29.768 28.738 0.290 0.000 1.251 245 Q HN 0.647 nan 8.270 nan 0.000 0.456 246 L N 3.986 125.323 121.223 0.189 0.000 2.654 246 L HA 0.032 4.380 4.340 0.012 0.000 0.271 246 L C 0.650 177.671 176.870 0.253 0.000 1.169 246 L CA 0.193 55.137 54.840 0.173 0.000 0.947 246 L CB 0.380 42.466 42.059 0.044 0.000 1.232 246 L HN 0.593 nan 8.230 nan 0.000 0.486 247 Q N 2.414 122.427 119.800 0.354 0.000 2.311 247 Q HA 0.030 4.378 4.340 0.012 0.000 0.272 247 Q C 0.840 177.122 176.000 0.470 0.000 1.012 247 Q CA 0.365 56.457 55.803 0.481 0.000 0.891 247 Q CB 1.635 30.785 28.738 0.687 0.000 1.201 247 Q HN 0.801 nan 8.270 nan 0.000 0.391 248 A N 4.091 127.117 122.820 0.344 0.000 1.978 248 A HA -0.174 4.153 4.320 0.012 0.000 0.220 248 A C 1.259 178.843 177.584 0.001 0.000 1.170 248 A CA 1.070 53.151 52.037 0.074 0.000 0.636 248 A CB -0.460 18.268 19.000 -0.453 0.000 0.810 248 A HN 0.893 nan 8.150 nan 0.000 0.448 249 W N -2.678 118.587 121.300 -0.057 0.000 2.905 249 W HA 0.158 4.826 4.660 0.013 0.000 0.251 249 W C 1.183 177.355 176.519 -0.580 0.000 1.305 249 W CA -0.034 57.042 57.345 -0.448 0.000 1.465 249 W CB -0.126 28.898 29.460 -0.727 0.000 1.122 249 W HN 0.524 nan 8.180 nan 0.000 0.659 250 W N -2.196 119.334 121.300 0.383 0.000 2.725 250 W HA 0.134 4.801 4.660 0.012 0.000 0.336 250 W C 1.825 178.528 176.519 0.308 0.000 1.012 250 W CA -0.534 56.974 57.345 0.272 0.000 1.566 250 W CB -0.977 28.522 29.460 0.065 0.000 1.068 250 W HN -0.020 nan 8.180 nan 0.000 0.546 251 Y N 0.256 120.793 120.300 0.395 0.000 2.384 251 Y HA -0.037 4.521 4.550 0.013 0.000 0.289 251 Y C 1.867 178.022 175.900 0.424 0.000 1.152 251 Y CA 1.330 59.672 58.100 0.404 0.000 1.258 251 Y CB -0.365 38.310 38.460 0.358 0.000 0.979 251 Y HN -0.254 nan 8.280 nan 0.000 0.549 252 K N 0.966 121.211 120.400 -0.259 0.000 2.352 252 K HA 0.343 4.670 4.320 0.012 0.000 0.194 252 K C 0.976 177.625 176.600 0.082 0.000 1.038 252 K CA 0.581 56.727 56.287 -0.234 0.000 1.023 252 K CB 0.117 32.343 32.500 -0.457 0.000 0.840 252 K HN 0.391 nan 8.250 nan 0.000 0.519 253 A N 1.407 124.397 122.820 0.283 0.000 2.310 253 A HA 0.083 4.410 4.320 0.012 0.000 0.260 253 A C -0.469 177.269 177.584 0.256 0.000 1.112 253 A CA -0.170 52.082 52.037 0.358 0.000 0.804 253 A CB 0.143 19.546 19.000 0.670 0.000 1.081 253 A HN 0.144 nan 8.150 nan 0.000 0.499 254 D N -0.923 119.508 120.400 0.052 0.000 2.225 254 D HA 0.458 5.105 4.640 0.012 0.000 0.248 254 D C -1.823 174.073 176.300 -0.674 0.000 1.096 254 D CA -1.549 52.344 54.000 -0.177 0.000 0.863 254 D CB 1.281 42.024 40.800 -0.095 0.000 1.156 254 D HN 0.084 nan 8.370 nan 0.000 0.450 255 P HA -0.163 nan 4.420 nan 0.000 0.217 255 P C 0.612 177.437 177.300 -0.792 0.000 1.148 255 P CA 0.909 63.187 63.100 -1.371 0.000 0.834 255 P CB 0.178 31.571 31.700 -0.513 0.000 0.783 256 N N -0.877 117.615 118.700 -0.347 0.000 2.520 256 N HA -0.094 4.653 4.740 0.012 0.000 0.185 256 N C 0.888 176.380 175.510 -0.031 0.000 1.068 256 N CA 0.979 54.002 53.050 -0.045 0.000 0.911 256 N CB -0.374 38.127 38.487 0.023 0.000 0.961 256 N HN 0.283 nan 8.380 nan 0.000 0.446 257 D N -0.671 119.606 120.400 -0.205 0.000 2.392 257 D HA 0.061 4.708 4.640 0.012 0.000 0.206 257 D C 0.417 176.599 176.300 -0.197 0.000 1.046 257 D CA -0.156 53.806 54.000 -0.064 0.000 0.865 257 D CB 0.342 41.198 40.800 0.093 0.000 0.969 257 D HN 0.158 nan 8.370 nan 0.000 0.509 258 F N 2.048 121.709 119.950 -0.482 0.000 2.646 258 F HA -0.091 4.443 4.527 0.012 0.000 0.363 258 F C 1.772 177.013 175.800 -0.932 0.000 1.143 258 F CA 0.068 57.458 58.000 -1.017 0.000 1.356 258 F CB 0.352 38.688 39.000 -1.108 0.000 1.055 258 F HN -0.175 nan 8.300 nan 0.000 0.606 259 T N 0.483 114.436 114.554 -1.002 0.000 3.624 259 T HA 0.166 4.523 4.350 0.012 0.000 0.231 259 T C -0.193 174.535 174.700 0.045 0.000 0.865 259 T CA -0.337 61.532 62.100 -0.385 0.000 0.926 259 T CB -1.245 67.560 68.868 -0.105 0.000 1.189 259 T HN 0.348 nan 8.240 nan 0.000 0.640 260 Y N 1.145 121.465 120.300 0.034 0.000 2.550 260 Y HA 0.153 4.710 4.550 0.012 0.000 0.343 260 Y C 1.185 177.046 175.900 -0.064 0.000 1.245 260 Y CA -1.193 56.946 58.100 0.064 0.000 1.462 260 Y CB 0.485 38.925 38.460 -0.035 0.000 1.340 260 Y HN 0.244 nan 8.280 nan 0.000 0.604 261 E N 2.269 122.520 120.200 0.085 0.000 2.417 261 E HA -0.034 4.324 4.350 0.012 0.000 0.261 261 E C 0.036 176.625 176.600 -0.018 0.000 1.000 261 E CA 0.182 56.563 56.400 -0.032 0.000 0.919 261 E CB 0.492 30.134 29.700 -0.097 0.000 0.955 261 E HN 0.423 nan 8.360 nan 0.000 0.455 262 R N 3.705 124.207 120.500 0.003 0.000 2.404 262 R HA 0.183 4.530 4.340 0.012 0.000 0.237 262 R C -0.013 176.434 176.300 0.245 0.000 0.907 262 R CA -0.069 56.056 56.100 0.043 0.000 1.063 262 R CB 0.138 30.378 30.300 -0.099 0.000 1.134 262 R HN 0.384 nan 8.270 nan 0.000 0.529 263 R N 2.447 123.019 120.500 0.120 0.000 2.316 263 R HA 0.046 4.393 4.340 0.012 0.000 0.314 263 R C 1.421 177.651 176.300 -0.117 0.000 1.069 263 R CA 0.050 56.154 56.100 0.008 0.000 0.959 263 R CB 0.631 30.908 30.300 -0.037 0.000 0.987 263 R HN 0.130 nan 8.270 nan 0.000 0.446 264 K N 1.963 122.084 120.400 -0.464 0.000 2.360 264 K HA -0.178 4.150 4.320 0.012 0.000 0.201 264 K C 0.313 176.676 176.600 -0.394 0.000 1.046 264 K CA 1.408 57.146 56.287 -0.915 0.000 0.945 264 K CB 0.193 32.163 32.500 -0.884 0.000 0.750 264 K HN 0.439 nan 8.250 nan 0.000 0.464 265 E N 1.342 121.411 120.200 -0.218 0.000 2.478 265 E HA -0.004 4.353 4.350 0.012 0.000 0.198 265 E C 0.194 176.743 176.600 -0.085 0.000 1.046 265 E CA 0.304 56.625 56.400 -0.131 0.000 0.870 265 E CB 0.343 29.984 29.700 -0.098 0.000 0.818 265 E HN 0.258 nan 8.360 nan 0.000 0.527 266 S N -0.758 114.902 115.700 -0.066 0.000 2.489 266 S HA 0.530 5.008 4.470 0.012 0.000 0.291 266 S C 1.093 175.717 174.600 0.040 0.000 1.151 266 S CA -0.188 58.005 58.200 -0.011 0.000 1.082 266 S CB 1.372 64.555 63.200 -0.027 0.000 1.019 266 S HN 0.151 nan 8.310 nan 0.000 0.492 267 A N 4.197 127.064 122.820 0.077 0.000 2.024 267 A HA 0.046 4.373 4.320 0.012 0.000 0.220 267 A C 2.059 179.711 177.584 0.115 0.000 1.164 267 A CA 1.888 53.992 52.037 0.112 0.000 0.643 267 A CB -1.016 18.063 19.000 0.132 0.000 0.806 267 A HN 1.231 nan 8.150 nan 0.000 0.451 268 A N -1.874 120.950 122.820 0.007 0.000 2.238 268 A HA 0.238 4.565 4.320 0.012 0.000 0.208 268 A C 0.792 178.310 177.584 -0.110 0.000 1.177 268 A CA -0.161 51.773 52.037 -0.173 0.000 0.804 268 A CB -0.606 18.024 19.000 -0.615 0.000 0.823 268 A HN 0.595 nan 8.150 nan 0.000 0.482 269 Y N 0.731 120.946 120.300 -0.142 0.000 2.810 269 Y HA 0.261 4.818 4.550 0.012 0.000 0.332 269 Y C -0.311 175.489 175.900 -0.166 0.000 1.243 269 Y CA 0.171 58.188 58.100 -0.139 0.000 1.537 269 Y CB -0.047 38.352 38.460 -0.101 0.000 1.265 269 Y HN 0.204 nan 8.280 nan 0.000 0.572 270 I N 9.331 129.381 120.570 -0.866 0.000 2.466 270 I HA 0.327 4.504 4.170 0.012 0.000 0.289 270 I C -2.361 173.130 176.117 -1.044 0.000 1.026 270 I CA -2.362 58.417 61.300 -0.869 0.000 1.078 270 I CB 2.026 39.602 38.000 -0.707 0.000 1.249 270 I HN 0.532 nan 8.210 nan 0.000 0.429 271 P HA 0.168 nan 4.420 nan 0.000 0.272 271 P C -0.601 176.543 177.300 -0.259 0.000 1.223 271 P CA -0.161 62.664 63.100 -0.458 0.000 0.784 271 P CB 0.362 31.982 31.700 -0.132 0.000 0.923 272 F N 0.664 120.599 119.950 -0.026 0.000 2.545 272 F HA 0.290 4.825 4.527 0.012 0.000 0.348 272 F C 2.085 177.876 175.800 -0.015 0.000 1.163 272 F CA 1.907 59.900 58.000 -0.011 0.000 1.331 272 F CB -0.373 38.624 39.000 -0.005 0.000 1.138 272 F HN 0.665 nan 8.300 nan 0.000 0.602 273 G N 0.826 109.730 108.800 0.173 0.000 2.258 273 G HA2 -0.231 3.736 3.960 0.012 0.000 0.233 273 G HA3 -0.231 3.736 3.960 0.012 0.000 0.233 273 G C -0.054 174.874 174.900 0.047 0.000 1.006 273 G CA -0.030 45.120 45.100 0.084 0.000 0.620 273 G HN 0.590 nan 8.290 nan 0.000 0.511 274 E N -0.509 119.717 120.200 0.044 0.000 2.320 274 E HA 0.602 4.960 4.350 0.012 0.000 0.264 274 E C 0.149 176.822 176.600 0.123 0.000 0.923 274 E CA -0.270 56.156 56.400 0.043 0.000 0.796 274 E CB 2.090 31.790 29.700 -0.001 0.000 1.262 274 E HN 1.562 nan 8.360 nan 0.000 0.428 275 G N 1.422 110.309 108.800 0.145 0.000 2.841 275 G HA2 -0.100 3.867 3.960 0.012 0.000 0.684 275 G HA3 -0.100 3.867 3.960 0.012 0.000 0.684 275 G C -0.523 174.533 174.900 0.260 0.000 1.273 275 G CA -0.663 44.626 45.100 0.314 0.000 0.811 275 G HN 0.526 nan 8.290 nan 0.000 0.631 276 D N 0.207 120.754 120.400 0.245 0.000 2.269 276 D HA 0.239 4.886 4.640 0.012 0.000 0.220 276 D C 0.706 176.801 176.300 -0.342 0.000 0.962 276 D CA 1.351 55.350 54.000 -0.002 0.000 0.884 276 D CB 0.342 41.309 40.800 0.278 0.000 1.023 276 D HN 0.336 nan 8.370 nan 0.000 0.484 277 F N -1.345 118.758 119.950 0.255 0.000 2.662 277 F HA 0.306 4.841 4.527 0.013 0.000 0.312 277 F C -1.012 174.433 175.800 -0.591 0.000 1.113 277 F CA -1.351 56.570 58.000 -0.131 0.000 0.951 277 F CB 1.833 40.637 39.000 -0.326 0.000 1.344 277 F HN -0.304 nan 8.300 nan 0.000 0.462 278 Y N 1.979 121.797 120.300 -0.803 0.000 2.353 278 Y HA 0.506 5.063 4.550 0.012 0.000 0.340 278 Y C -1.221 174.527 175.900 -0.254 0.000 0.972 278 Y CA -0.834 56.859 58.100 -0.679 0.000 1.157 278 Y CB 0.423 38.275 38.460 -1.013 0.000 1.157 278 Y HN 0.427 nan 8.280 nan 0.000 0.495 279 Y N 3.557 123.689 120.300 -0.279 0.000 2.403 279 Y HA 0.676 5.234 4.550 0.012 0.000 0.323 279 Y C 0.306 176.159 175.900 -0.078 0.000 1.226 279 Y CA -1.081 56.990 58.100 -0.048 0.000 1.235 279 Y CB 1.195 39.713 38.460 0.097 0.000 1.248 279 Y HN 0.650 nan 8.280 nan 0.000 0.489 280 A N 0.512 123.518 122.820 0.311 0.000 2.310 280 A HA 0.490 4.818 4.320 0.012 0.000 0.299 280 A C 1.245 178.984 177.584 0.259 0.000 1.147 280 A CA 0.045 52.242 52.037 0.267 0.000 0.818 280 A CB 0.261 19.444 19.000 0.304 0.000 1.096 280 A HN 1.034 nan 8.150 nan 0.000 0.495 281 G N 1.503 110.417 108.800 0.190 0.000 2.421 281 G HA2 0.121 4.089 3.960 0.012 0.000 0.217 281 G HA3 0.121 4.089 3.960 0.012 0.000 0.217 281 G C 0.998 176.051 174.900 0.255 0.000 1.143 281 G CA 1.017 46.237 45.100 0.200 0.000 0.784 281 G HN 1.184 nan 8.290 nan 0.000 0.541 282 G N -0.541 108.350 108.800 0.151 0.000 3.371 282 G HA2 0.465 4.433 3.960 0.012 0.000 0.248 282 G HA3 0.465 4.433 3.960 0.012 0.000 0.248 282 G C -0.252 174.717 174.900 0.115 0.000 1.161 282 G CA -0.273 44.872 45.100 0.075 0.000 0.796 282 G HN 0.342 nan 8.290 nan 0.000 0.539 283 L N 0.745 122.118 121.223 0.250 0.000 2.676 283 L HA 0.565 4.913 4.340 0.012 0.000 0.262 283 L C -1.537 175.597 176.870 0.440 0.000 0.965 283 L CA -1.069 53.937 54.840 0.276 0.000 0.920 283 L CB 1.171 43.413 42.059 0.304 0.000 1.260 283 L HN 0.170 nan 8.230 nan 0.000 0.422 284 F N 2.345 122.463 119.950 0.280 0.000 2.711 284 F HA 1.010 5.544 4.527 0.012 0.000 0.313 284 F C -0.313 175.538 175.800 0.085 0.000 1.141 284 F CA -0.338 57.798 58.000 0.227 0.000 0.941 284 F CB 1.629 40.765 39.000 0.228 0.000 1.349 284 F HN 0.415 nan 8.300 nan 0.000 0.464 285 G N -0.881 107.970 108.800 0.086 0.000 2.559 285 G HA2 0.744 4.711 3.960 0.012 0.000 0.291 285 G HA3 0.744 4.711 3.960 0.012 0.000 0.291 285 G C -1.057 173.734 174.900 -0.180 0.000 1.424 285 G CA -0.254 44.587 45.100 -0.432 0.000 0.786 285 G HN 1.947 nan 8.290 nan 0.000 0.485 286 G N -1.551 107.139 108.800 -0.184 0.000 2.344 286 G HA2 0.634 4.601 3.960 0.012 0.000 0.282 286 G HA3 0.634 4.601 3.960 0.012 0.000 0.282 286 G C -0.003 174.972 174.900 0.125 0.000 1.281 286 G CA 0.929 46.057 45.100 0.047 0.000 0.877 286 G HN 1.859 nan 8.290 nan 0.000 0.494 287 T N -0.662 113.956 114.554 0.108 0.000 2.860 287 T HA 0.484 4.842 4.350 0.012 0.000 0.299 287 T C -1.236 173.436 174.700 -0.046 0.000 1.045 287 T CA -0.308 61.761 62.100 -0.052 0.000 1.071 287 T CB 1.584 70.382 68.868 -0.116 0.000 0.985 287 T HN 0.176 nan 8.240 nan 0.000 0.537 288 P HA -0.120 nan 4.420 nan 0.000 0.216 288 P C 1.706 178.960 177.300 -0.077 0.000 1.153 288 P CA 1.424 64.471 63.100 -0.088 0.000 0.858 288 P CB -0.359 31.268 31.700 -0.120 0.000 0.789 289 T N -0.398 114.114 114.554 -0.069 0.000 2.635 289 T HA -0.217 4.141 4.350 0.012 0.000 0.267 289 T C 1.802 176.488 174.700 -0.025 0.000 1.040 289 T CA 1.348 63.420 62.100 -0.047 0.000 1.156 289 T CB -0.797 68.052 68.868 -0.033 0.000 0.863 289 T HN 0.180 nan 8.240 nan 0.000 0.430 290 Q N 0.348 120.148 119.800 -0.000 0.000 2.123 290 Q HA 0.031 4.378 4.340 0.012 0.000 0.199 290 Q C 2.695 178.695 176.000 -0.000 0.000 0.966 290 Q CA 0.812 56.634 55.803 0.033 0.000 0.845 290 Q CB -0.737 28.050 28.738 0.081 0.000 0.907 290 Q HN 0.425 nan 8.270 nan 0.000 0.439 291 V N 1.195 121.108 119.914 -0.003 0.000 2.548 291 V HA -0.200 3.928 4.120 0.012 0.000 0.249 291 V C 2.289 178.347 176.094 -0.060 0.000 1.055 291 V CA 1.000 63.303 62.300 0.004 0.000 1.065 291 V CB -0.577 31.273 31.823 0.046 0.000 0.681 291 V HN 0.203 nan 8.190 nan 0.000 0.462 292 L N 0.943 122.122 121.223 -0.074 0.000 2.042 292 L HA -0.176 4.172 4.340 0.012 0.000 0.210 292 L C 2.072 178.872 176.870 -0.117 0.000 1.076 292 L CA 2.173 56.955 54.840 -0.096 0.000 0.749 292 L CB -0.985 41.020 42.059 -0.091 0.000 0.893 292 L HN 0.349 nan 8.230 nan 0.000 0.432 293 N N -0.583 118.056 118.700 -0.103 0.000 2.142 293 N HA -0.131 4.617 4.740 0.012 0.000 0.186 293 N C 1.821 177.119 175.510 -0.353 0.000 1.023 293 N CA 1.560 54.547 53.050 -0.104 0.000 0.852 293 N CB -0.181 38.325 38.487 0.030 0.000 0.998 293 N HN 0.438 nan 8.380 nan 0.000 0.424 294 I N -0.083 120.144 120.570 -0.572 0.000 2.127 294 I HA -0.321 3.856 4.170 0.012 0.000 0.241 294 I C 2.218 177.874 176.117 -0.768 0.000 1.075 294 I CA 1.716 62.315 61.300 -1.167 0.000 1.334 294 I CB -0.848 36.633 38.000 -0.865 0.000 1.040 294 I HN 0.364 nan 8.210 nan 0.000 0.405 295 T N -1.627 112.690 114.554 -0.395 0.000 2.812 295 T HA -0.181 4.176 4.350 0.012 0.000 0.264 295 T C 1.835 176.436 174.700 -0.166 0.000 1.042 295 T CA 0.940 62.899 62.100 -0.236 0.000 1.140 295 T CB -0.501 68.297 68.868 -0.116 0.000 0.870 295 T HN 0.361 nan 8.240 nan 0.000 0.445 296 Q N 0.484 120.196 119.800 -0.147 0.000 2.061 296 Q HA -0.135 4.213 4.340 0.012 0.000 0.204 296 Q C 2.635 178.605 176.000 -0.051 0.000 0.984 296 Q CA 1.535 57.297 55.803 -0.068 0.000 0.846 296 Q CB -0.105 28.596 28.738 -0.063 0.000 0.902 296 Q HN 0.550 nan 8.270 nan 0.000 0.421 297 E N -0.044 120.094 120.200 -0.104 0.000 2.072 297 E HA -0.149 4.208 4.350 0.012 0.000 0.191 297 E C 2.123 178.667 176.600 -0.093 0.000 0.985 297 E CA 0.734 57.104 56.400 -0.050 0.000 0.801 297 E CB -0.398 29.356 29.700 0.090 0.000 0.750 297 E HN 0.378 nan 8.360 nan 0.000 0.452 298 C N 0.419 119.609 119.300 -0.185 0.000 2.429 298 C HA -0.112 4.355 4.460 0.012 0.000 0.277 298 C C 2.486 177.365 174.990 -0.185 0.000 1.262 298 C CA 0.352 59.261 59.018 -0.181 0.000 1.733 298 C CB -1.162 26.441 27.740 -0.229 0.000 2.010 298 C HN 0.316 nan 8.230 nan 0.000 0.483 299 F N 1.525 121.329 119.950 -0.245 0.000 2.293 299 F HA 0.003 4.538 4.527 0.012 0.000 0.297 299 F C 2.236 177.915 175.800 -0.202 0.000 1.089 299 F CA 1.353 59.223 58.000 -0.217 0.000 1.377 299 F CB -0.383 38.524 39.000 -0.156 0.000 1.051 299 F HN 0.102 nan 8.300 nan 0.000 0.511 300 K N -0.338 119.989 120.400 -0.121 0.000 2.063 300 K HA -0.132 4.195 4.320 0.012 0.000 0.208 300 K C 2.290 178.743 176.600 -0.246 0.000 1.048 300 K CA 1.374 57.563 56.287 -0.164 0.000 0.928 300 K CB -0.828 31.628 32.500 -0.073 0.000 0.713 300 K HN 0.395 nan 8.250 nan 0.000 0.442 301 G N 0.418 109.049 108.800 -0.282 0.000 2.464 301 G HA2 -0.143 3.824 3.960 0.012 0.000 0.217 301 G HA3 -0.143 3.824 3.960 0.012 0.000 0.217 301 G C 1.413 175.992 174.900 -0.535 0.000 1.138 301 G CA 0.257 45.169 45.100 -0.314 0.000 0.793 301 G HN 0.136 nan 8.290 nan 0.000 0.539 302 I N 0.158 120.293 120.570 -0.724 0.000 2.286 302 I HA -0.048 4.129 4.170 0.012 0.000 0.245 302 I C 2.625 178.452 176.117 -0.483 0.000 1.104 302 I CA 0.559 61.492 61.300 -0.613 0.000 1.397 302 I CB -0.089 37.577 38.000 -0.557 0.000 1.072 302 I HN 0.110 nan 8.210 nan 0.000 0.417 303 L N 0.602 121.458 121.223 -0.611 0.000 2.046 303 L HA -0.237 4.110 4.340 0.012 0.000 0.208 303 L C 2.620 179.334 176.870 -0.259 0.000 1.077 303 L CA 1.461 56.024 54.840 -0.462 0.000 0.747 303 L CB -0.507 41.269 42.059 -0.472 0.000 0.896 303 L HN 0.227 nan 8.230 nan 0.000 0.432 304 K N 0.155 120.422 120.400 -0.221 0.000 2.057 304 K HA -0.204 4.123 4.320 0.012 0.000 0.206 304 K C 1.613 178.151 176.600 -0.104 0.000 1.050 304 K CA 1.779 57.985 56.287 -0.135 0.000 0.935 304 K CB 0.035 32.472 32.500 -0.106 0.000 0.715 304 K HN 0.162 nan 8.250 nan 0.000 0.439 305 D N 0.665 121.006 120.400 -0.098 0.000 2.144 305 D HA -0.122 4.526 4.640 0.012 0.000 0.199 305 D C 1.584 177.841 176.300 -0.073 0.000 0.984 305 D CA 1.093 55.061 54.000 -0.054 0.000 0.834 305 D CB 0.091 40.899 40.800 0.013 0.000 0.955 305 D HN 0.187 nan 8.370 nan 0.000 0.465 306 K N 0.096 120.432 120.400 -0.106 0.000 2.209 306 K HA -0.062 4.265 4.320 0.012 0.000 0.204 306 K C 1.407 177.959 176.600 -0.080 0.000 1.048 306 K CA 0.744 56.973 56.287 -0.096 0.000 0.940 306 K CB 0.232 32.659 32.500 -0.121 0.000 0.729 306 K HN 0.010 nan 8.250 nan 0.000 0.451 307 K N 0.398 120.748 120.400 -0.083 0.000 2.444 307 K HA 0.048 4.376 4.320 0.012 0.000 0.193 307 K C 0.400 176.965 176.600 -0.057 0.000 1.024 307 K CA 0.403 56.650 56.287 -0.068 0.000 1.077 307 K CB 0.335 32.792 32.500 -0.070 0.000 0.833 307 K HN 0.130 nan 8.250 nan 0.000 0.517 308 N N 1.470 120.136 118.700 -0.057 0.000 2.328 308 N HA 0.003 4.750 4.740 0.012 0.000 0.247 308 N C -0.945 174.535 175.510 -0.050 0.000 1.165 308 N CA -0.103 52.916 53.050 -0.051 0.000 0.873 308 N CB 0.560 39.016 38.487 -0.052 0.000 1.125 308 N HN -0.037 nan 8.380 nan 0.000 0.513 309 D N 1.144 121.514 120.400 -0.049 0.000 2.740 309 D HA -0.184 4.463 4.640 0.012 0.000 0.231 309 D C -0.685 175.585 176.300 -0.050 0.000 1.194 309 D CA 0.819 54.791 54.000 -0.046 0.000 0.673 309 D CB -0.722 40.053 40.800 -0.041 0.000 0.995 309 D HN 0.475 nan 8.370 nan 0.000 0.411 310 I N -0.106 120.432 120.570 -0.053 0.000 2.913 310 I HA 0.407 4.585 4.170 0.012 0.000 0.302 310 I C -1.242 174.840 176.117 -0.058 0.000 1.246 310 I CA -0.805 60.461 61.300 -0.058 0.000 1.010 310 I CB 2.058 40.024 38.000 -0.058 0.000 1.259 310 I HN -0.063 nan 8.210 nan 0.000 0.434 311 E N 4.932 125.085 120.200 -0.078 0.000 2.281 311 E HA 0.641 4.998 4.350 0.012 0.000 0.266 311 E C -0.972 175.525 176.600 -0.172 0.000 0.893 311 E CA -0.639 55.707 56.400 -0.091 0.000 0.798 311 E CB 1.773 31.422 29.700 -0.085 0.000 1.245 311 E HN 0.736 nan 8.360 nan 0.000 0.410 312 A N 3.592 126.315 122.820 -0.162 0.000 2.555 312 A HA -0.069 4.258 4.320 0.012 0.000 0.233 312 A C 1.142 178.473 177.584 -0.422 0.000 1.060 312 A CA 0.563 52.445 52.037 -0.258 0.000 0.759 312 A CB 0.527 19.335 19.000 -0.319 0.000 0.995 312 A HN 0.979 nan 8.150 nan 0.000 0.506 313 Q N 0.896 120.456 119.800 -0.400 0.000 1.967 313 Q HA -0.193 4.154 4.340 0.012 0.000 0.210 313 Q C 0.499 176.067 176.000 -0.719 0.000 1.005 313 Q CA 2.415 57.858 55.803 -0.601 0.000 0.862 313 Q CB -0.117 28.261 28.738 -0.600 0.000 0.939 313 Q HN 0.877 nan 8.270 nan 0.000 0.417 314 W N -0.445 120.777 121.300 -0.129 0.000 3.086 314 W HA 0.210 4.878 4.660 0.013 0.000 0.436 314 W C 0.030 176.620 176.519 0.119 0.000 0.939 314 W CA -0.369 57.014 57.345 0.064 0.000 2.108 314 W CB 0.131 29.706 29.460 0.193 0.000 1.093 314 W HN 0.483 nan 8.180 nan 0.000 0.783 315 H N -0.571 118.600 119.070 0.168 0.000 1.452 315 H HA -0.370 4.194 4.556 0.012 0.000 0.090 315 H C 1.736 177.176 175.328 0.187 0.000 0.648 315 H CA 1.982 58.108 56.048 0.131 0.000 1.901 315 H CB -1.176 28.647 29.762 0.103 0.000 2.257 315 H HN 0.222 nan 8.280 nan 0.000 0.961 316 D N 1.028 121.631 120.400 0.338 0.000 2.224 316 D HA -0.121 4.526 4.640 0.012 0.000 0.205 316 D C 1.743 178.146 176.300 0.172 0.000 0.965 316 D CA 1.523 55.666 54.000 0.239 0.000 0.852 316 D CB -0.427 40.459 40.800 0.142 0.000 0.947 316 D HN 0.723 nan 8.370 nan 0.000 0.494 317 E N 0.925 121.247 120.200 0.203 0.000 2.150 317 E HA -0.136 4.221 4.350 0.012 0.000 0.193 317 E C 1.801 178.477 176.600 0.126 0.000 0.985 317 E CA 0.823 57.319 56.400 0.161 0.000 0.814 317 E CB 0.134 29.964 29.700 0.217 0.000 0.752 317 E HN 0.055 nan 8.360 nan 0.000 0.466 318 S N -0.051 115.737 115.700 0.146 0.000 2.356 318 S HA -0.154 4.323 4.470 0.012 0.000 0.223 318 S C 1.727 176.257 174.600 -0.117 0.000 1.032 318 S CA 1.065 59.276 58.200 0.019 0.000 1.005 318 S CB -0.380 62.753 63.200 -0.113 0.000 0.867 318 S HN 0.467 nan 8.310 nan 0.000 0.449 319 H N 0.185 119.260 119.070 0.008 0.000 2.423 319 H HA 0.046 4.609 4.556 0.012 0.000 0.297 319 H C 2.157 177.434 175.328 -0.085 0.000 1.075 319 H CA 0.984 57.005 56.048 -0.044 0.000 1.342 319 H CB -0.481 29.248 29.762 -0.056 0.000 1.395 319 H HN 0.225 nan 8.280 nan 0.000 0.530 320 L N 1.325 122.542 121.223 -0.011 0.000 2.046 320 L HA -0.121 4.227 4.340 0.012 0.000 0.208 320 L C 1.898 178.749 176.870 -0.033 0.000 1.077 320 L CA 1.409 56.146 54.840 -0.172 0.000 0.747 320 L CB -0.540 41.396 42.059 -0.204 0.000 0.896 320 L HN 0.133 nan 8.230 nan 0.000 0.432 321 N N -0.391 118.350 118.700 0.068 0.000 2.188 321 N HA -0.206 4.541 4.740 0.012 0.000 0.184 321 N C 1.806 177.316 175.510 0.000 0.000 1.018 321 N CA 1.106 54.249 53.050 0.154 0.000 0.858 321 N CB 0.011 38.547 38.487 0.082 0.000 0.989 321 N HN 0.231 nan 8.380 nan 0.000 0.426 322 K N 1.212 121.554 120.400 -0.096 0.000 2.009 322 K HA -0.190 4.137 4.320 0.012 0.000 0.210 322 K C 2.017 178.575 176.600 -0.071 0.000 1.049 322 K CA 1.300 57.510 56.287 -0.130 0.000 0.929 322 K CB -1.046 31.403 32.500 -0.085 0.000 0.714 322 K HN 0.182 nan 8.250 nan 0.000 0.440 323 Y N -0.210 119.991 120.300 -0.166 0.000 2.151 323 Y HA -0.188 4.369 4.550 0.012 0.000 0.284 323 Y C 1.733 177.512 175.900 -0.201 0.000 1.166 323 Y CA 2.111 60.068 58.100 -0.239 0.000 1.163 323 Y CB -0.312 37.907 38.460 -0.402 0.000 0.974 323 Y HN 0.152 nan 8.280 nan 0.000 0.511 324 F N -1.602 118.328 119.950 -0.034 0.000 2.456 324 F HA -0.124 4.411 4.527 0.012 0.000 0.298 324 F C 2.037 177.763 175.800 -0.125 0.000 1.104 324 F CA 0.071 58.004 58.000 -0.111 0.000 1.435 324 F CB -0.037 38.862 39.000 -0.168 0.000 1.078 324 F HN 0.176 nan 8.300 nan 0.000 0.546 325 L N 0.350 121.620 121.223 0.079 0.000 2.056 325 L HA -0.165 4.183 4.340 0.012 0.000 0.207 325 L C 1.880 178.651 176.870 -0.166 0.000 1.078 325 L CA 1.845 56.662 54.840 -0.039 0.000 0.749 325 L CB -0.656 41.349 42.059 -0.089 0.000 0.901 325 L HN 0.078 nan 8.230 nan 0.000 0.433 326 L N -0.575 120.511 121.223 -0.228 0.000 2.068 326 L HA -0.057 4.290 4.340 0.012 0.000 0.204 326 L C 0.454 177.129 176.870 -0.325 0.000 1.076 326 L CA 0.719 55.399 54.840 -0.267 0.000 0.753 326 L CB -0.456 41.439 42.059 -0.272 0.000 0.910 326 L HN 0.307 nan 8.230 nan 0.000 0.439 327 N N 1.672 120.092 118.700 -0.467 0.000 2.707 327 N HA 0.152 4.900 4.740 0.012 0.000 0.235 327 N C -0.836 174.558 175.510 -0.194 0.000 1.028 327 N CA -0.328 52.486 53.050 -0.392 0.000 0.906 327 N CB 1.010 39.118 38.487 -0.631 0.000 1.131 327 N HN 0.087 nan 8.380 nan 0.000 0.509 328 K N 2.294 122.534 120.400 -0.267 0.000 2.448 328 K HA 0.142 4.470 4.320 0.012 0.000 0.278 328 K C -2.048 174.521 176.600 -0.052 0.000 1.009 328 K CA -1.099 54.958 56.287 -0.384 0.000 0.995 328 K CB 0.330 32.141 32.500 -1.147 0.000 0.917 328 K HN 0.347 nan 8.250 nan 0.000 0.481 329 P HA 0.016 nan 4.420 nan 0.000 0.275 329 P C 0.601 178.057 177.300 0.260 0.000 1.227 329 P CA -0.120 63.022 63.100 0.071 0.000 0.781 329 P CB 0.504 31.984 31.700 -0.368 0.000 0.906 330 T N -0.712 113.959 114.554 0.195 0.000 3.118 330 T HA 0.028 4.385 4.350 0.012 0.000 0.260 330 T C 0.548 175.321 174.700 0.121 0.000 1.139 330 T CA 0.631 62.851 62.100 0.201 0.000 1.085 330 T CB -0.044 68.921 68.868 0.162 0.000 0.934 330 T HN 0.460 nan 8.240 nan 0.000 0.518 331 K N 0.191 120.630 120.400 0.064 0.000 2.543 331 K HA 0.609 4.936 4.320 0.012 0.000 0.255 331 K C -1.910 174.654 176.600 -0.060 0.000 0.934 331 K CA -0.919 55.361 56.287 -0.010 0.000 0.810 331 K CB 1.851 34.331 32.500 -0.033 0.000 1.315 331 K HN 0.171 nan 8.250 nan 0.000 0.433 332 I N 4.996 125.515 120.570 -0.085 0.000 2.509 332 I HA 0.361 4.538 4.170 0.012 0.000 0.293 332 I C -0.511 175.506 176.117 -0.167 0.000 1.020 332 I CA -1.132 60.099 61.300 -0.114 0.000 1.088 332 I CB 1.729 39.657 38.000 -0.119 0.000 1.267 332 I HN 0.413 nan 8.210 nan 0.000 0.430 333 L N 4.283 125.396 121.223 -0.183 0.000 2.307 333 L HA 0.375 4.722 4.340 0.012 0.000 0.282 333 L C 0.747 177.437 176.870 -0.300 0.000 1.051 333 L CA -0.505 54.153 54.840 -0.304 0.000 0.804 333 L CB 1.599 43.437 42.059 -0.369 0.000 1.197 333 L HN 0.713 nan 8.230 nan 0.000 0.431 334 S N 2.741 118.142 115.700 -0.499 0.000 2.580 334 S HA 0.139 4.617 4.470 0.012 0.000 0.266 334 S C -1.783 172.498 174.600 -0.531 0.000 1.354 334 S CA -0.775 56.825 58.200 -1.000 0.000 1.008 334 S CB 0.664 62.773 63.200 -1.818 0.000 0.898 334 S HN 0.478 nan 8.310 nan 0.000 0.555 335 P HA 0.001 nan 4.420 nan 0.000 0.228 335 P C 0.826 178.017 177.300 -0.182 0.000 1.151 335 P CA 0.941 63.898 63.100 -0.237 0.000 0.770 335 P CB -0.106 31.440 31.700 -0.256 0.000 0.786 336 E N -1.383 118.576 120.200 -0.402 0.000 2.171 336 E HA -0.210 4.147 4.350 0.012 0.000 0.197 336 E C 1.053 177.450 176.600 -0.339 0.000 0.997 336 E CA 1.136 57.297 56.400 -0.398 0.000 0.810 336 E CB -0.598 28.837 29.700 -0.442 0.000 0.738 336 E HN 0.438 nan 8.360 nan 0.000 0.467 337 Y N -1.394 118.798 120.300 -0.180 0.000 2.511 337 Y HA 0.105 4.662 4.550 0.011 0.000 0.279 337 Y C 0.624 176.592 175.900 0.114 0.000 1.157 337 Y CA -0.040 58.007 58.100 -0.089 0.000 1.300 337 Y CB 0.805 39.115 38.460 -0.250 0.000 1.052 337 Y HN -0.001 nan 8.280 nan 0.000 0.529 338 C N 1.285 120.709 119.300 0.207 0.000 3.238 338 C HA 0.152 4.619 4.460 0.012 0.000 0.308 338 C C -0.762 174.363 174.990 0.224 0.000 0.971 338 C CA -1.174 58.006 59.018 0.270 0.000 1.207 338 C CB -1.185 26.765 27.740 0.350 0.000 1.696 338 C HN 0.536 nan 8.230 nan 0.000 0.609 339 W N 3.598 124.762 121.300 -0.227 0.000 2.438 339 W HA 0.475 5.143 4.660 0.013 0.000 0.324 339 W C -0.734 175.237 176.519 -0.915 0.000 1.119 339 W CA 0.123 57.140 57.345 -0.546 0.000 1.221 339 W CB 1.198 30.256 29.460 -0.670 0.000 1.253 339 W HN 0.624 nan 8.180 nan 0.000 0.555 340 D N 3.722 122.866 120.400 -2.094 0.000 2.349 340 D HA 0.116 4.764 4.640 0.012 0.000 0.232 340 D C 0.241 175.476 176.300 -1.774 0.000 1.071 340 D CA -0.315 52.430 54.000 -2.092 0.000 0.832 340 D CB 0.705 40.059 40.800 -2.410 0.000 1.086 340 D HN 0.340 nan 8.370 nan 0.000 0.504 341 Y N 1.929 121.687 120.300 -0.903 0.000 2.421 341 Y HA -0.149 4.408 4.550 0.012 0.000 0.292 341 Y C 1.978 177.653 175.900 -0.376 0.000 1.136 341 Y CA 0.676 58.497 58.100 -0.464 0.000 1.255 341 Y CB 0.130 38.459 38.460 -0.219 0.000 0.991 341 Y HN 0.600 nan 8.280 nan 0.000 0.552 342 H N -0.298 118.637 119.070 -0.226 0.000 2.457 342 H HA -0.164 4.400 4.556 0.013 0.000 0.297 342 H C 2.155 177.346 175.328 -0.227 0.000 1.092 342 H CA 1.409 57.389 56.048 -0.113 0.000 1.309 342 H CB -0.398 29.394 29.762 0.050 0.000 1.382 342 H HN 0.425 nan 8.280 nan 0.000 0.535 343 I N -0.217 120.018 120.570 -0.557 0.000 2.676 343 I HA -0.063 4.114 4.170 0.012 0.000 0.259 343 I C 1.602 177.597 176.117 -0.204 0.000 1.194 343 I CA 0.773 61.644 61.300 -0.714 0.000 1.473 343 I CB -0.056 37.151 38.000 -1.322 0.000 1.096 343 I HN 0.394 nan 8.210 nan 0.000 0.443 344 G N 1.118 109.900 108.800 -0.030 0.000 2.445 344 G HA2 -0.171 3.797 3.960 0.012 0.000 0.212 344 G HA3 -0.171 3.797 3.960 0.012 0.000 0.212 344 G C -1.055 174.057 174.900 0.353 0.000 1.217 344 G CA -0.427 44.765 45.100 0.154 0.000 1.002 344 G HN 0.071 nan 8.290 nan 0.000 0.574 345 L N 1.832 123.193 121.223 0.231 0.000 2.573 345 L HA 0.639 4.987 4.340 0.012 0.000 0.260 345 L C -2.132 174.747 176.870 0.015 0.000 0.997 345 L CA -0.989 53.925 54.840 0.123 0.000 0.890 345 L CB 1.370 43.492 42.059 0.105 0.000 1.179 345 L HN 0.609 nan 8.230 nan 0.000 0.439 346 P HA 0.389 nan 4.420 nan 0.000 0.274 346 P C 0.604 177.856 177.300 -0.080 0.000 1.237 346 P CA -0.314 62.777 63.100 -0.016 0.000 0.793 346 P CB 1.029 32.764 31.700 0.058 0.000 0.977 347 A N 0.888 123.682 122.820 -0.044 0.000 2.024 347 A HA -0.209 4.119 4.320 0.012 0.000 0.220 347 A C 1.666 179.202 177.584 -0.079 0.000 1.164 347 A CA 1.807 53.808 52.037 -0.060 0.000 0.643 347 A CB -0.974 18.000 19.000 -0.044 0.000 0.806 347 A HN 0.540 nan 8.150 nan 0.000 0.451 348 D N -0.049 120.317 120.400 -0.057 0.000 2.144 348 D HA -0.057 4.590 4.640 0.012 0.000 0.200 348 D C 0.606 176.884 176.300 -0.037 0.000 0.978 348 D CA 0.676 54.651 54.000 -0.042 0.000 0.833 348 D CB -0.178 40.686 40.800 0.107 0.000 0.961 348 D HN 0.294 nan 8.370 nan 0.000 0.470 349 I N 2.376 122.812 120.570 -0.223 0.000 2.293 349 I HA 0.004 4.181 4.170 0.012 0.000 0.299 349 I C 1.402 177.346 176.117 -0.288 0.000 1.153 349 I CA 0.014 61.065 61.300 -0.415 0.000 1.302 349 I CB 0.438 37.807 38.000 -1.052 0.000 1.460 349 I HN -0.183 nan 8.210 nan 0.000 0.552 350 K N 3.784 124.091 120.400 -0.153 0.000 2.044 350 K HA 0.114 4.441 4.320 0.012 0.000 0.204 350 K C 0.401 176.924 176.600 -0.127 0.000 1.045 350 K CA 0.886 57.103 56.287 -0.115 0.000 0.951 350 K CB 0.176 32.639 32.500 -0.063 0.000 0.738 350 K HN 0.378 nan 8.250 nan 0.000 0.443 351 L N 0.792 121.929 121.223 -0.143 0.000 2.491 351 L HA 0.290 4.637 4.340 0.012 0.000 0.267 351 L C -1.238 175.510 176.870 -0.203 0.000 0.971 351 L CA -0.611 54.147 54.840 -0.136 0.000 0.857 351 L CB 1.873 43.878 42.059 -0.090 0.000 1.226 351 L HN -0.244 nan 8.230 nan 0.000 0.408 352 V N 6.124 125.929 119.914 -0.182 0.000 2.521 352 V HA 0.141 4.268 4.120 0.012 0.000 0.286 352 V C 0.916 176.912 176.094 -0.164 0.000 1.034 352 V CA 0.030 62.213 62.300 -0.194 0.000 1.045 352 V CB 0.758 32.525 31.823 -0.094 0.000 0.974 352 V HN 0.817 nan 8.190 nan 0.000 0.480 353 K N 3.534 123.792 120.400 -0.238 0.000 2.242 353 K HA 0.346 4.673 4.320 0.012 0.000 0.200 353 K C 0.286 176.929 176.600 0.072 0.000 1.050 353 K CA 0.596 56.805 56.287 -0.130 0.000 0.981 353 K CB 0.337 32.626 32.500 -0.351 0.000 0.795 353 K HN 0.674 nan 8.250 nan 0.000 0.477 354 M N 0.060 119.686 119.600 0.042 0.000 2.413 354 M HA 0.303 4.790 4.480 0.012 0.000 0.287 354 M C -1.622 174.716 176.300 0.064 0.000 1.186 354 M CA -0.366 54.940 55.300 0.009 0.000 0.927 354 M CB 2.071 34.617 32.600 -0.089 0.000 1.715 354 M HN 0.101 nan 8.290 nan 0.000 0.478 355 S N 1.814 117.570 115.700 0.094 0.000 2.732 355 S HA 0.788 5.265 4.470 0.012 0.000 0.293 355 S C -1.841 172.936 174.600 0.295 0.000 1.159 355 S CA -0.800 57.476 58.200 0.127 0.000 0.847 355 S CB 1.023 64.308 63.200 0.141 0.000 1.169 355 S HN 0.716 nan 8.310 nan 0.000 0.501 356 W N 1.800 123.080 121.300 -0.034 0.000 2.316 356 W HA 0.453 5.120 4.660 0.011 0.000 0.311 356 W C 0.452 176.973 176.519 0.004 0.000 1.217 356 W CA -1.297 56.027 57.345 -0.036 0.000 1.199 356 W CB -0.413 29.010 29.460 -0.062 0.000 1.202 356 W HN 0.689 nan 8.180 nan 0.000 0.528 357 Q N 1.476 121.411 119.800 0.226 0.000 2.286 357 Q HA 0.089 4.436 4.340 0.012 0.000 0.290 357 Q C 0.446 176.573 176.000 0.212 0.000 1.049 357 Q CA 0.804 56.736 55.803 0.213 0.000 0.923 357 Q CB 0.794 29.700 28.738 0.280 0.000 1.183 357 Q HN 0.339 nan 8.270 nan 0.000 0.383 358 T N 0.000 114.653 114.554 0.165 0.000 3.816 358 T HA 0.000 4.357 4.350 0.012 0.000 0.228 358 T CA 0.000 62.173 62.100 0.122 0.000 1.349 358 T CB 0.000 68.901 68.868 0.055 0.000 0.612 358 T HN 0.000 nan 8.240 nan 0.000 0.658