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 2fsy_1_E DATA FIRST_RESID 104 DATA SEQUENCE SLGSDADSAG SLIQPMQIPG IIMPGLRRLT IRDLLAQGRT SSNALEYVRE DATA SEQUENCE EVFTNNADVV AEKALKPESD ITFSKQTANV KTIAHWVQAS RQVMDDAPML DATA SEQUENCE QSYINNRLMY GLALKEEGQL LNGDGTGDNL EGLNKVATAY DTSLNATGDT DATA SEQUENCE RADIIAHAIY QVTESEFSAS GIVLNPRDWH NIALLKDNEG RYIFGGPQAF DATA SEQUENCE TSNIMWGLPV VPTKAQAAGT FTVGGFDMAS QVWDRMDATV EVSREDRDNF DATA SEQUENCE VKNMLTILCE ERLALAHYRP TAIIKGTFSS 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 104 S HA 0.000 nan 4.470 nan 0.000 0.327 104 S C 0.000 174.599 174.600 -0.002 0.000 1.055 104 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 104 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 105 L N 3.730 124.951 121.223 -0.002 0.000 2.506 105 L HA 0.744 5.084 4.340 0.000 0.000 0.247 105 L C 0.768 177.637 176.870 -0.002 0.000 1.141 105 L CA 0.333 55.172 54.840 -0.002 0.000 0.973 105 L CB 0.432 42.490 42.059 -0.002 0.000 1.319 105 L HN 1.085 nan 8.230 nan 0.000 0.455 106 G N 0.844 109.643 108.800 -0.002 0.000 2.514 106 G HA2 0.327 4.287 3.960 0.000 0.000 0.245 106 G HA3 0.327 4.287 3.960 0.000 0.000 0.245 106 G C 0.307 175.206 174.900 -0.003 0.000 1.488 106 G CA 0.368 45.466 45.100 -0.002 0.000 1.063 106 G HN 0.643 nan 8.290 nan 0.000 0.557 107 S N -0.729 114.970 115.700 -0.003 0.000 3.021 107 S HA 0.218 4.688 4.470 0.000 0.000 0.252 107 S C -0.136 174.462 174.600 -0.003 0.000 0.996 107 S CA -0.045 58.153 58.200 -0.003 0.000 1.084 107 S CB -0.043 63.155 63.200 -0.003 0.000 1.021 107 S HN 0.686 nan 8.310 nan 0.000 0.566 108 D N 1.222 121.620 120.400 -0.003 0.000 2.530 108 D HA 0.569 5.209 4.640 0.000 0.000 0.282 108 D C 1.517 177.816 176.300 -0.003 0.000 1.204 108 D CA -0.265 53.733 54.000 -0.003 0.000 1.093 108 D CB 0.543 41.341 40.800 -0.003 0.000 1.154 108 D HN 0.132 nan 8.370 nan 0.000 0.593 109 A N 0.061 122.880 122.820 -0.003 0.000 1.858 109 A HA -0.183 4.137 4.320 0.000 0.000 0.216 109 A C 1.553 179.136 177.584 -0.003 0.000 1.190 109 A CA 1.594 53.629 52.037 -0.003 0.000 0.617 109 A CB -0.809 18.190 19.000 -0.003 0.000 0.827 109 A HN 0.567 nan 8.150 nan 0.000 0.443 110 D N -0.273 120.126 120.400 -0.002 0.000 2.390 110 D HA 0.056 4.696 4.640 0.000 0.000 0.235 110 D C 0.710 177.009 176.300 -0.002 0.000 1.040 110 D CA 0.869 54.868 54.000 -0.002 0.000 0.923 110 D CB 0.146 40.945 40.800 -0.002 0.000 0.886 110 D HN 0.328 nan 8.370 nan 0.000 0.532 111 S N -1.111 114.587 115.700 -0.002 0.000 3.144 111 S HA 0.535 5.005 4.470 0.000 0.000 0.325 111 S C -0.541 174.057 174.600 -0.003 0.000 1.161 111 S CA -0.246 57.952 58.200 -0.002 0.000 0.920 111 S CB 1.192 64.390 63.200 -0.002 0.000 1.340 111 S HN -0.075 nan 8.310 nan 0.000 0.681 112 A N 0.495 123.314 122.820 -0.003 0.000 2.728 112 A HA 0.415 4.735 4.320 0.000 0.000 0.258 112 A C 1.199 178.782 177.584 -0.003 0.000 1.454 112 A CA 0.497 52.532 52.037 -0.003 0.000 1.146 112 A CB -1.501 17.497 19.000 -0.003 0.000 0.985 112 A HN 0.840 nan 8.150 nan 0.000 0.603 113 G N -1.229 107.569 108.800 -0.003 0.000 2.683 113 G HA2 0.037 3.997 3.960 0.000 0.000 0.213 113 G HA3 0.037 3.997 3.960 0.000 0.000 0.213 113 G C 1.342 176.239 174.900 -0.004 0.000 1.142 113 G CA 0.859 45.956 45.100 -0.004 0.000 0.793 113 G HN 0.507 nan 8.290 nan 0.000 0.534 114 S N 0.188 115.885 115.700 -0.004 0.000 2.481 114 S HA 0.079 4.549 4.470 0.000 0.000 0.231 114 S C 1.990 176.587 174.600 -0.004 0.000 0.996 114 S CA 0.073 58.270 58.200 -0.004 0.000 0.942 114 S CB 0.030 63.228 63.200 -0.004 0.000 0.768 114 S HN 0.323 nan 8.310 nan 0.000 0.520 115 L N 1.560 122.780 121.223 -0.004 0.000 2.156 115 L HA 0.194 4.534 4.340 0.000 0.000 0.208 115 L C 0.542 177.410 176.870 -0.004 0.000 1.095 115 L CA 0.731 55.568 54.840 -0.004 0.000 0.770 115 L CB 0.004 42.061 42.059 -0.003 0.000 0.914 115 L HN 0.327 nan 8.230 nan 0.000 0.439 116 I N -1.076 119.491 120.570 -0.004 0.000 2.312 116 I HA 0.223 4.393 4.170 0.000 0.000 0.291 116 I C -0.558 175.556 176.117 -0.005 0.000 1.031 116 I CA -0.622 60.675 61.300 -0.005 0.000 1.293 116 I CB 0.738 38.736 38.000 -0.005 0.000 1.403 116 I HN 0.007 nan 8.210 nan 0.000 0.484 117 Q N 6.505 126.301 119.800 -0.006 0.000 2.267 117 Q HA 0.473 4.813 4.340 0.000 0.000 0.255 117 Q C -2.064 173.932 176.000 -0.007 0.000 0.923 117 Q CA -1.486 54.313 55.803 -0.007 0.000 0.925 117 Q CB 1.271 30.005 28.738 -0.007 0.000 1.195 117 Q HN 0.564 nan 8.270 nan 0.000 0.417 118 P HA 0.088 nan 4.420 nan 0.000 0.269 118 P C -0.370 176.924 177.300 -0.010 0.000 1.209 118 P CA -0.049 63.045 63.100 -0.009 0.000 0.776 118 P CB 0.488 32.182 31.700 -0.009 0.000 0.876 119 M N 2.657 122.251 119.600 -0.010 0.000 2.188 119 M HA 0.046 4.526 4.480 0.000 0.000 0.354 119 M C -0.047 176.246 176.300 -0.013 0.000 1.342 119 M CA -0.159 55.134 55.300 -0.011 0.000 1.117 119 M CB 0.396 32.990 32.600 -0.010 0.000 1.670 119 M HN 0.275 nan 8.290 nan 0.000 0.466 120 Q N 5.097 124.888 119.800 -0.014 0.000 2.288 120 Q HA 0.358 4.698 4.340 0.000 0.000 0.258 120 Q C -0.821 175.168 176.000 -0.019 0.000 0.957 120 Q CA 0.090 55.882 55.803 -0.018 0.000 0.919 120 Q CB 0.938 29.665 28.738 -0.019 0.000 1.185 120 Q HN 0.724 nan 8.270 nan 0.000 0.408 121 I N 5.404 125.961 120.570 -0.022 0.000 2.325 121 I HA 0.166 4.336 4.170 0.000 0.000 0.291 121 I C -1.754 174.345 176.117 -0.029 0.000 1.019 121 I CA -1.904 59.382 61.300 -0.023 0.000 1.302 121 I CB 0.823 38.809 38.000 -0.023 0.000 1.401 121 I HN 0.269 nan 8.210 nan 0.000 0.485 122 P HA 0.078 nan 4.420 nan 0.000 0.261 122 P C 0.551 177.827 177.300 -0.039 0.000 1.173 122 P CA 0.724 63.806 63.100 -0.029 0.000 0.760 122 P CB 0.318 32.005 31.700 -0.021 0.000 0.783 123 G N 2.354 111.124 108.800 -0.051 0.000 2.601 123 G HA2 -0.228 3.732 3.960 0.000 0.000 0.252 123 G HA3 -0.228 3.732 3.960 0.000 0.000 0.252 123 G C -0.424 174.413 174.900 -0.106 0.000 1.294 123 G CA -0.237 44.818 45.100 -0.075 0.000 0.912 123 G HN 0.570 nan 8.290 nan 0.000 0.574 124 I N -0.187 120.298 120.570 -0.142 0.000 2.957 124 I HA 0.546 4.716 4.170 0.000 0.000 0.310 124 I C 0.128 176.191 176.117 -0.090 0.000 1.063 124 I CA -1.029 60.168 61.300 -0.171 0.000 1.033 124 I CB 2.114 39.882 38.000 -0.385 0.000 1.230 124 I HN 0.405 nan 8.210 nan 0.000 0.447 125 I N 3.971 124.504 120.570 -0.062 0.000 2.347 125 I HA 0.290 4.460 4.170 0.000 0.000 0.283 125 I C -0.060 176.066 176.117 0.015 0.000 1.058 125 I CA -0.169 61.120 61.300 -0.019 0.000 1.202 125 I CB 0.611 38.600 38.000 -0.018 0.000 1.386 125 I HN 0.398 nan 8.210 nan 0.000 0.475 126 M N 6.217 125.844 119.600 0.045 0.000 2.245 126 M HA 0.230 4.710 4.480 0.000 0.000 0.344 126 M C -1.799 174.508 176.300 0.012 0.000 1.170 126 M CA -1.137 54.206 55.300 0.072 0.000 1.135 126 M CB 0.409 33.050 32.600 0.068 0.000 1.574 126 M HN 0.255 nan 8.290 nan 0.000 0.452 127 P HA 0.103 nan 4.420 nan 0.000 0.285 127 P C -0.332 176.941 177.300 -0.045 0.000 1.282 127 P CA -0.376 62.721 63.100 -0.005 0.000 0.778 127 P CB 0.223 31.934 31.700 0.018 0.000 1.222 128 G N 0.342 109.127 108.800 -0.025 0.000 2.335 128 G HA2 0.281 4.241 3.960 0.000 0.000 0.268 128 G HA3 0.281 4.241 3.960 0.000 0.000 0.268 128 G C -0.416 174.437 174.900 -0.078 0.000 1.228 128 G CA -0.353 44.726 45.100 -0.035 0.000 0.968 128 G HN 0.298 nan 8.290 nan 0.000 0.459 129 L N 3.640 124.762 121.223 -0.168 0.000 2.295 129 L HA 0.288 4.629 4.340 0.000 0.000 0.288 129 L C 1.317 178.160 176.870 -0.046 0.000 1.079 129 L CA -0.690 53.940 54.840 -0.350 0.000 0.830 129 L CB 0.611 42.396 42.059 -0.457 0.000 1.200 129 L HN 0.548 nan 8.230 nan 0.000 0.438 130 R N 3.359 123.988 120.500 0.215 0.000 2.679 130 R HA 0.073 4.413 4.340 0.000 0.000 0.268 130 R C 0.071 176.477 176.300 0.177 0.000 1.044 130 R CA -0.309 55.911 56.100 0.200 0.000 1.105 130 R CB 0.567 30.991 30.300 0.207 0.000 0.989 130 R HN 0.525 nan 8.270 nan 0.000 0.447 131 R N 4.538 125.085 120.500 0.078 0.000 2.216 131 R HA 0.167 4.507 4.340 0.000 0.000 0.332 131 R C -0.479 175.836 176.300 0.025 0.000 1.056 131 R CA -0.347 55.780 56.100 0.045 0.000 0.901 131 R CB 0.394 30.698 30.300 0.008 0.000 1.039 131 R HN 0.511 nan 8.270 nan 0.000 0.456 132 L N 4.891 126.134 121.223 0.032 0.000 2.462 132 L HA 0.132 4.472 4.340 0.000 0.000 0.272 132 L C 1.275 178.123 176.870 -0.037 0.000 1.166 132 L CA 0.131 54.967 54.840 -0.007 0.000 0.880 132 L CB 1.116 43.177 42.059 0.002 0.000 1.142 132 L HN 0.917 nan 8.230 nan 0.000 0.473 133 T N -1.628 112.887 114.554 -0.065 0.000 3.313 133 T HA 0.188 4.538 4.350 0.000 0.000 0.266 133 T C 1.586 176.215 174.700 -0.117 0.000 0.987 133 T CA -0.178 61.867 62.100 -0.091 0.000 1.086 133 T CB -0.260 68.541 68.868 -0.112 0.000 1.159 133 T HN 0.315 nan 8.240 nan 0.000 0.450 134 I N 2.028 122.519 120.570 -0.131 0.000 2.143 134 I HA -0.277 3.893 4.170 0.000 0.000 0.245 134 I C 3.007 179.053 176.117 -0.119 0.000 1.068 134 I CA 2.054 63.263 61.300 -0.151 0.000 1.326 134 I CB -0.450 37.474 38.000 -0.127 0.000 1.028 134 I HN 0.247 nan 8.210 nan 0.000 0.412 135 R N 0.985 121.429 120.500 -0.093 0.000 2.127 135 R HA -0.197 4.143 4.340 0.000 0.000 0.238 135 R C 1.545 177.794 176.300 -0.084 0.000 1.134 135 R CA 1.852 57.903 56.100 -0.082 0.000 0.975 135 R CB -0.161 30.098 30.300 -0.068 0.000 0.865 135 R HN 0.419 nan 8.270 nan 0.000 0.447 136 D N 0.182 120.532 120.400 -0.083 0.000 2.347 136 D HA -0.056 4.584 4.640 0.000 0.000 0.213 136 D C 1.575 177.828 176.300 -0.079 0.000 0.985 136 D CA 0.547 54.502 54.000 -0.075 0.000 0.879 136 D CB 0.244 41.005 40.800 -0.065 0.000 0.919 136 D HN 0.346 nan 8.370 nan 0.000 0.526 137 L N 0.219 121.381 121.223 -0.101 0.000 2.492 137 L HA 0.107 4.447 4.340 0.000 0.000 0.223 137 L C 0.972 177.825 176.870 -0.028 0.000 1.132 137 L CA 0.385 55.167 54.840 -0.096 0.000 0.850 137 L CB 0.071 41.990 42.059 -0.234 0.000 0.966 137 L HN -0.122 nan 8.230 nan 0.000 0.454 138 L N -0.928 120.261 121.223 -0.057 0.000 2.331 138 L HA 0.589 4.929 4.340 0.000 0.000 0.268 138 L C 0.345 177.146 176.870 -0.115 0.000 1.015 138 L CA -0.864 53.934 54.840 -0.071 0.000 0.807 138 L CB 1.176 43.175 42.059 -0.100 0.000 1.293 138 L HN -0.187 nan 8.230 nan 0.000 0.451 139 A N 0.656 123.378 122.820 -0.164 0.000 2.404 139 A HA 0.299 4.619 4.320 0.000 0.000 0.273 139 A C -0.290 177.121 177.584 -0.288 0.000 1.144 139 A CA -0.203 51.713 52.037 -0.201 0.000 0.806 139 A CB -0.140 18.734 19.000 -0.210 0.000 1.080 139 A HN 0.710 nan 8.150 nan 0.000 0.509 140 Q N 2.236 121.891 119.800 -0.243 0.000 2.490 140 Q HA 0.410 4.750 4.340 0.000 0.000 0.226 140 Q C 0.602 176.399 176.000 -0.338 0.000 1.132 140 Q CA -0.134 55.514 55.803 -0.257 0.000 0.928 140 Q CB 1.159 29.805 28.738 -0.154 0.000 1.299 140 Q HN 0.838 nan 8.270 nan 0.000 0.528 141 G N 1.697 110.138 108.800 -0.598 0.000 2.477 141 G HA2 0.484 4.444 3.960 0.000 0.000 0.304 141 G HA3 0.484 4.444 3.960 0.000 0.000 0.304 141 G C -0.450 174.265 174.900 -0.309 0.000 1.175 141 G CA -0.505 44.140 45.100 -0.758 0.000 0.907 141 G HN 0.294 nan 8.290 nan 0.000 0.509 142 R N -0.489 119.994 120.500 -0.029 0.000 2.637 142 R HA 0.688 5.028 4.340 0.000 0.000 0.291 142 R C -0.371 176.173 176.300 0.408 0.000 0.963 142 R CA -0.411 55.794 56.100 0.175 0.000 0.901 142 R CB 1.804 32.159 30.300 0.091 0.000 1.160 142 R HN 0.631 nan 8.270 nan 0.000 0.457 143 T N -1.010 113.735 114.554 0.318 0.000 2.693 143 T HA 0.455 4.805 4.350 0.000 0.000 0.278 143 T C -0.260 174.508 174.700 0.114 0.000 0.994 143 T CA 0.024 62.260 62.100 0.227 0.000 1.033 143 T CB 0.951 69.927 68.868 0.181 0.000 1.342 143 T HN 0.551 nan 8.240 nan 0.000 0.538 144 S N -0.475 115.261 115.700 0.060 0.000 2.849 144 S HA 0.317 4.787 4.470 0.000 0.000 0.226 144 S C -0.083 174.525 174.600 0.012 0.000 0.809 144 S CA -0.232 57.991 58.200 0.037 0.000 1.324 144 S CB -0.265 62.956 63.200 0.035 0.000 1.275 144 S HN 0.585 nan 8.310 nan 0.000 0.585 145 S N 0.819 116.517 115.700 -0.003 0.000 2.801 145 S HA 0.605 5.075 4.470 0.000 0.000 0.312 145 S C 0.690 175.278 174.600 -0.019 0.000 1.112 145 S CA -0.240 57.947 58.200 -0.022 0.000 0.943 145 S CB 1.682 64.851 63.200 -0.051 0.000 1.269 145 S HN 0.300 nan 8.310 nan 0.000 0.558 146 N N -0.204 118.480 118.700 -0.027 0.000 2.409 146 N HA 0.385 5.125 4.740 0.000 0.000 0.174 146 N C -0.243 175.249 175.510 -0.030 0.000 1.037 146 N CA 0.824 53.861 53.050 -0.021 0.000 0.898 146 N CB 0.302 38.778 38.487 -0.019 0.000 1.010 146 N HN 0.673 nan 8.380 nan 0.000 0.445 147 A N -0.701 122.087 122.820 -0.053 0.000 2.557 147 A HA 0.628 4.948 4.320 0.000 0.000 0.292 147 A C -1.945 175.569 177.584 -0.117 0.000 1.139 147 A CA -0.711 51.286 52.037 -0.067 0.000 0.665 147 A CB 0.658 19.628 19.000 -0.051 0.000 1.285 147 A HN 0.068 nan 8.150 nan 0.000 0.433 148 L N 0.180 121.327 121.223 -0.127 0.000 2.381 148 L HA 0.603 4.943 4.340 0.000 0.000 0.268 148 L C -0.704 176.100 176.870 -0.109 0.000 0.997 148 L CA -0.398 54.339 54.840 -0.172 0.000 0.818 148 L CB 2.272 44.154 42.059 -0.295 0.000 1.310 148 L HN 0.784 nan 8.230 nan 0.000 0.416 149 E N 2.604 122.740 120.200 -0.107 0.000 2.235 149 E HA 0.338 4.688 4.350 0.000 0.000 0.252 149 E C -1.766 174.803 176.600 -0.051 0.000 0.886 149 E CA -0.572 55.756 56.400 -0.119 0.000 0.767 149 E CB 1.830 31.466 29.700 -0.106 0.000 1.205 149 E HN 0.418 nan 8.360 nan 0.000 0.421 150 Y N -0.080 120.184 120.300 -0.060 0.000 2.468 150 Y HA 0.657 5.207 4.550 0.000 0.000 0.342 150 Y C -0.415 175.467 175.900 -0.030 0.000 1.021 150 Y CA -1.491 56.568 58.100 -0.068 0.000 1.079 150 Y CB 0.847 39.248 38.460 -0.099 0.000 1.226 150 Y HN 0.111 nan 8.280 nan 0.000 0.460 151 V N 1.748 121.754 119.914 0.153 0.000 2.459 151 V HA 0.900 5.020 4.120 0.000 0.000 0.295 151 V C -0.678 175.541 176.094 0.210 0.000 1.029 151 V CA -0.951 61.428 62.300 0.131 0.000 0.874 151 V CB 1.063 32.945 31.823 0.098 0.000 0.985 151 V HN 1.043 nan 8.190 nan 0.000 0.438 152 R N 1.652 122.274 120.500 0.203 0.000 2.744 152 R HA 0.617 4.957 4.340 0.000 0.000 0.279 152 R C -0.488 175.834 176.300 0.037 0.000 0.977 152 R CA -0.678 55.510 56.100 0.147 0.000 0.906 152 R CB 1.743 32.145 30.300 0.171 0.000 1.197 152 R HN 0.834 nan 8.270 nan 0.000 0.463 153 E N 2.098 122.227 120.200 -0.117 0.000 2.351 153 E HA -0.037 4.313 4.350 0.000 0.000 0.266 153 E C -0.295 176.156 176.600 -0.249 0.000 1.031 153 E CA -0.114 56.010 56.400 -0.460 0.000 0.911 153 E CB 0.720 30.155 29.700 -0.443 0.000 0.986 153 E HN 0.632 nan 8.360 nan 0.000 0.446 154 E N 2.980 123.021 120.200 -0.265 0.000 2.041 154 E HA 0.050 4.400 4.350 0.000 0.000 0.202 154 E C -0.014 176.540 176.600 -0.075 0.000 0.945 154 E CA 0.522 56.856 56.400 -0.109 0.000 0.878 154 E CB 0.109 29.773 29.700 -0.060 0.000 0.886 154 E HN 0.358 nan 8.360 nan 0.000 0.487 155 V N 2.509 122.388 119.914 -0.059 0.000 2.347 155 V HA 0.209 4.329 4.120 0.000 0.000 0.280 155 V C -0.354 175.783 176.094 0.072 0.000 1.021 155 V CA -0.404 61.898 62.300 0.004 0.000 0.847 155 V CB 0.724 32.553 31.823 0.010 0.000 0.990 155 V HN 0.205 nan 8.190 nan 0.000 0.444 156 F N 4.235 124.129 119.950 -0.093 0.000 2.303 156 F HA 0.310 4.837 4.527 0.000 0.000 0.368 156 F C 0.713 176.489 175.800 -0.041 0.000 1.105 156 F CA -0.713 57.241 58.000 -0.076 0.000 1.153 156 F CB 0.622 39.576 39.000 -0.076 0.000 1.362 156 F HN 0.497 nan 8.300 nan 0.000 0.511 157 T N 4.041 118.681 114.554 0.143 0.000 3.182 157 T HA -0.034 4.316 4.350 0.000 0.000 0.274 157 T C 0.007 174.589 174.700 -0.196 0.000 0.997 157 T CA -0.139 61.931 62.100 -0.051 0.000 1.082 157 T CB -0.737 68.145 68.868 0.023 0.000 1.005 157 T HN 0.498 nan 8.240 nan 0.000 0.688 158 N N 3.027 121.379 118.700 -0.581 0.000 2.406 158 N HA 0.098 4.838 4.740 0.000 0.000 0.251 158 N C 0.448 175.802 175.510 -0.259 0.000 1.069 158 N CA -0.277 52.400 53.050 -0.621 0.000 0.947 158 N CB 0.369 38.264 38.487 -0.986 0.000 1.111 158 N HN 0.206 nan 8.380 nan 0.000 0.497 159 N N 2.058 120.683 118.700 -0.125 0.000 2.282 159 N HA 0.133 4.873 4.740 0.000 0.000 0.240 159 N C -0.644 174.841 175.510 -0.041 0.000 1.182 159 N CA -0.222 52.786 53.050 -0.069 0.000 0.874 159 N CB 0.720 39.186 38.487 -0.034 0.000 1.126 159 N HN 0.586 nan 8.380 nan 0.000 0.516 160 A N 0.611 123.405 122.820 -0.042 0.000 2.546 160 A HA 0.164 4.484 4.320 0.000 0.000 0.243 160 A C 0.272 177.845 177.584 -0.020 0.000 1.063 160 A CA 0.702 52.731 52.037 -0.014 0.000 0.757 160 A CB 0.373 19.371 19.000 -0.003 0.000 0.991 160 A HN 0.188 nan 8.150 nan 0.000 0.503 161 D N 0.462 120.857 120.400 -0.009 0.000 2.677 161 D HA 0.377 5.017 4.640 0.000 0.000 0.298 161 D C -1.239 175.059 176.300 -0.004 0.000 1.250 161 D CA -0.316 53.678 54.000 -0.010 0.000 0.888 161 D CB 1.888 42.681 40.800 -0.012 0.000 1.397 161 D HN 0.275 nan 8.370 nan 0.000 0.461 162 V N 1.481 121.393 119.914 -0.004 0.000 2.432 162 V HA 0.318 4.438 4.120 0.000 0.000 0.271 162 V C 0.196 176.290 176.094 -0.001 0.000 1.046 162 V CA -0.472 61.827 62.300 -0.002 0.000 0.945 162 V CB 1.047 32.869 31.823 -0.002 0.000 0.992 162 V HN 0.261 nan 8.190 nan 0.000 0.471 163 V N 4.397 124.312 119.914 0.001 0.000 2.483 163 V HA 0.699 4.819 4.120 0.000 0.000 0.295 163 V C 0.672 176.767 176.094 0.002 0.000 1.035 163 V CA -0.646 61.655 62.300 0.002 0.000 0.896 163 V CB 1.520 33.346 31.823 0.004 0.000 0.986 163 V HN 0.993 nan 8.190 nan 0.000 0.447 164 A N 3.058 125.878 122.820 0.001 0.000 2.366 164 A HA 0.345 4.665 4.320 0.000 0.000 0.249 164 A C 0.379 177.964 177.584 0.002 0.000 1.084 164 A CA -0.191 51.847 52.037 0.001 0.000 0.794 164 A CB 0.103 19.104 19.000 0.001 0.000 1.034 164 A HN 0.941 nan 8.150 nan 0.000 0.491 165 E N 0.747 120.948 120.200 0.002 0.000 2.413 165 E HA 0.118 4.468 4.350 0.000 0.000 0.263 165 E C 0.292 176.894 176.600 0.003 0.000 1.015 165 E CA 0.488 56.889 56.400 0.002 0.000 0.916 165 E CB 0.168 29.869 29.700 0.002 0.000 0.947 165 E HN 0.658 nan 8.360 nan 0.000 0.440 166 K N 0.140 120.542 120.400 0.003 0.000 3.071 166 K HA -0.253 4.067 4.320 0.000 0.000 0.262 166 K C -1.125 175.477 176.600 0.003 0.000 0.977 166 K CA 0.999 57.288 56.287 0.003 0.000 0.721 166 K CB -2.284 30.218 32.500 0.003 0.000 1.293 166 K HN 0.345 nan 8.250 nan 0.000 0.475 167 A N 0.635 123.457 122.820 0.003 0.000 2.384 167 A HA 0.679 4.999 4.320 0.000 0.000 0.312 167 A C -0.221 177.366 177.584 0.004 0.000 1.113 167 A CA -0.986 51.053 52.037 0.003 0.000 0.779 167 A CB 1.283 20.284 19.000 0.002 0.000 1.307 167 A HN 0.390 nan 8.150 nan 0.000 0.436 168 L N 1.026 122.252 121.223 0.004 0.000 2.490 168 L HA 0.198 4.538 4.340 0.000 0.000 0.274 168 L C 0.314 177.188 176.870 0.006 0.000 1.201 168 L CA 0.155 54.998 54.840 0.005 0.000 0.869 168 L CB 0.470 42.532 42.059 0.005 0.000 1.123 168 L HN 0.772 nan 8.230 nan 0.000 0.484 169 K N 4.484 124.889 120.400 0.008 0.000 2.098 169 K HA 0.412 4.732 4.320 0.000 0.000 0.257 169 K C -2.285 174.322 176.600 0.011 0.000 0.999 169 K CA -1.368 54.925 56.287 0.010 0.000 0.924 169 K CB 0.704 33.212 32.500 0.013 0.000 1.028 169 K HN 0.411 nan 8.250 nan 0.000 0.466 170 P HA 0.058 nan 4.420 nan 0.000 0.276 170 P C -1.376 175.936 177.300 0.020 0.000 1.230 170 P CA -0.265 62.841 63.100 0.010 0.000 0.776 170 P CB 0.722 32.425 31.700 0.004 0.000 0.888 171 E N 1.995 122.208 120.200 0.021 0.000 2.146 171 E HA 0.328 4.678 4.350 0.000 0.000 0.282 171 E C -0.836 175.790 176.600 0.042 0.000 0.989 171 E CA -0.392 56.028 56.400 0.032 0.000 0.799 171 E CB 0.558 30.275 29.700 0.028 0.000 1.088 171 E HN 0.316 nan 8.360 nan 0.000 0.397 172 S N 3.601 119.343 115.700 0.069 0.000 2.593 172 S HA 0.354 4.824 4.470 0.000 0.000 0.297 172 S C -0.841 173.841 174.600 0.137 0.000 1.112 172 S CA -0.828 57.437 58.200 0.108 0.000 1.043 172 S CB 1.461 64.763 63.200 0.170 0.000 1.054 172 S HN 0.591 nan 8.310 nan 0.000 0.516 173 D N 0.759 121.259 120.400 0.166 0.000 2.547 173 D HA 0.587 5.227 4.640 0.000 0.000 0.231 173 D C -1.284 175.147 176.300 0.218 0.000 1.099 173 D CA -0.385 53.707 54.000 0.155 0.000 0.901 173 D CB 1.623 42.483 40.800 0.101 0.000 1.478 173 D HN 0.403 nan 8.370 nan 0.000 0.471 174 I N 0.781 121.446 120.570 0.157 0.000 2.647 174 I HA 0.312 4.482 4.170 0.000 0.000 0.295 174 I C -0.299 175.877 176.117 0.098 0.000 1.078 174 I CA -0.573 60.785 61.300 0.096 0.000 1.048 174 I CB 2.500 40.512 38.000 0.019 0.000 1.239 174 I HN 0.120 nan 8.210 nan 0.000 0.421 175 T N 4.202 118.724 114.554 -0.053 0.000 2.887 175 T HA 0.708 5.058 4.350 0.000 0.000 0.288 175 T C -0.862 173.713 174.700 -0.209 0.000 1.021 175 T CA -0.408 61.702 62.100 0.015 0.000 1.000 175 T CB 1.521 70.398 68.868 0.014 0.000 1.034 175 T HN 0.173 nan 8.240 nan 0.000 0.467 176 F N 0.738 120.689 119.950 0.003 0.000 2.679 176 F HA 0.807 5.334 4.527 0.000 0.000 0.341 176 F C 0.398 176.193 175.800 -0.008 0.000 1.095 176 F CA -0.740 57.258 58.000 -0.004 0.000 1.004 176 F CB 1.983 40.974 39.000 -0.015 0.000 1.388 176 F HN 0.654 nan 8.300 nan 0.000 0.505 177 S N -0.043 115.774 115.700 0.196 0.000 2.552 177 S HA 0.406 4.876 4.470 0.000 0.000 0.272 177 S C -1.621 172.995 174.600 0.027 0.000 1.150 177 S CA -1.165 57.081 58.200 0.076 0.000 0.849 177 S CB 1.877 65.096 63.200 0.032 0.000 1.113 177 S HN 0.680 nan 8.310 nan 0.000 0.458 178 K N 1.720 122.099 120.400 -0.034 0.000 2.299 178 K HA 0.271 4.591 4.320 0.000 0.000 0.268 178 K C -0.783 175.699 176.600 -0.198 0.000 1.075 178 K CA -0.426 55.796 56.287 -0.107 0.000 0.936 178 K CB 0.505 32.955 32.500 -0.084 0.000 1.228 178 K HN 0.590 nan 8.250 nan 0.000 0.454 179 Q N 2.052 121.616 119.800 -0.393 0.000 2.243 179 Q HA 0.243 4.583 4.340 0.000 0.000 0.252 179 Q C -0.510 175.128 176.000 -0.602 0.000 0.909 179 Q CA -0.136 55.349 55.803 -0.529 0.000 0.922 179 Q CB 1.962 30.261 28.738 -0.733 0.000 1.215 179 Q HN 0.540 nan 8.270 nan 0.000 0.427 180 T N 0.877 115.249 114.554 -0.302 0.000 2.855 180 T HA 0.703 5.053 4.350 0.000 0.000 0.281 180 T C -0.755 173.913 174.700 -0.052 0.000 1.007 180 T CA -0.671 61.324 62.100 -0.176 0.000 1.009 180 T CB 1.483 70.288 68.868 -0.105 0.000 0.983 180 T HN 0.550 nan 8.240 nan 0.000 0.455 181 A N 3.565 126.386 122.820 0.002 0.000 2.409 181 A HA 0.570 4.890 4.320 0.000 0.000 0.300 181 A C -0.002 177.591 177.584 0.016 0.000 1.273 181 A CA -0.923 51.154 52.037 0.067 0.000 0.774 181 A CB 0.340 19.433 19.000 0.155 0.000 1.144 181 A HN 0.743 nan 8.150 nan 0.000 0.472 182 N N 0.731 119.443 118.700 0.019 0.000 2.503 182 N HA 0.277 5.017 4.740 0.000 0.000 0.267 182 N C -0.391 175.130 175.510 0.018 0.000 1.214 182 N CA -0.049 53.005 53.050 0.007 0.000 0.959 182 N CB 1.632 40.124 38.487 0.008 0.000 1.142 182 N HN 0.306 nan 8.380 nan 0.000 0.455 183 V N 2.792 122.713 119.914 0.011 0.000 2.364 183 V HA 0.172 4.292 4.120 0.000 0.000 0.272 183 V C 0.412 176.519 176.094 0.021 0.000 1.036 183 V CA -0.470 61.843 62.300 0.022 0.000 0.880 183 V CB 0.662 32.495 31.823 0.018 0.000 0.991 183 V HN 0.432 nan 8.190 nan 0.000 0.460 184 K N 2.723 123.138 120.400 0.025 0.000 2.139 184 K HA 0.663 4.983 4.320 0.000 0.000 0.243 184 K C -0.179 176.433 176.600 0.019 0.000 0.983 184 K CA -0.555 55.744 56.287 0.020 0.000 0.890 184 K CB 1.792 34.304 32.500 0.019 0.000 1.090 184 K HN 0.569 nan 8.250 nan 0.000 0.445 185 T N 1.477 116.041 114.554 0.017 0.000 2.807 185 T HA 0.593 4.943 4.350 0.000 0.000 0.279 185 T C 0.137 174.845 174.700 0.013 0.000 0.993 185 T CA -0.595 61.516 62.100 0.018 0.000 0.970 185 T CB 0.732 69.614 68.868 0.023 0.000 0.950 185 T HN 0.307 nan 8.240 nan 0.000 0.441 186 I N 2.424 122.997 120.570 0.006 0.000 2.433 186 I HA 0.839 5.009 4.170 0.000 0.000 0.292 186 I C 0.038 176.154 176.117 -0.002 0.000 1.001 186 I CA -0.756 60.536 61.300 -0.014 0.000 1.119 186 I CB 1.692 39.666 38.000 -0.044 0.000 1.289 186 I HN 0.822 nan 8.210 nan 0.000 0.438 187 A N 4.569 127.392 122.820 0.005 0.000 2.490 187 A HA 0.789 5.109 4.320 0.000 0.000 0.292 187 A C -1.609 176.074 177.584 0.165 0.000 1.047 187 A CA -0.605 51.480 52.037 0.080 0.000 0.632 187 A CB 1.567 20.644 19.000 0.127 0.000 1.323 187 A HN 0.991 nan 8.150 nan 0.000 0.448 188 H N -1.534 117.587 119.070 0.085 0.000 3.060 188 H HA 0.702 5.258 4.556 0.000 0.000 0.330 188 H C -1.374 174.041 175.328 0.145 0.000 1.305 188 H CA -0.975 55.117 56.048 0.073 0.000 1.209 188 H CB 0.998 30.733 29.762 -0.044 0.000 1.913 188 H HN 1.329 nan 8.280 nan 0.000 0.534 189 W N 1.167 122.460 121.300 -0.013 0.000 2.902 189 W HA 0.725 5.385 4.660 0.000 0.000 0.346 189 W C -2.084 174.364 176.519 -0.118 0.000 1.139 189 W CA -1.397 55.898 57.345 -0.085 0.000 1.139 189 W CB 1.103 30.552 29.460 -0.019 0.000 1.439 189 W HN 0.461 nan 8.180 nan 0.000 0.558 190 V N 2.216 122.172 119.914 0.069 0.000 2.655 190 V HA 0.172 4.292 4.120 0.000 0.000 0.301 190 V C -0.445 175.748 176.094 0.166 0.000 1.082 190 V CA -0.758 61.503 62.300 -0.066 0.000 0.899 190 V CB 1.578 33.318 31.823 -0.139 0.000 1.014 190 V HN 0.560 nan 8.190 nan 0.000 0.429 191 Q N 3.965 123.905 119.800 0.233 0.000 2.290 191 Q HA 0.886 5.226 4.340 0.000 0.000 0.259 191 Q C -0.495 175.576 176.000 0.118 0.000 0.941 191 Q CA -0.527 55.416 55.803 0.232 0.000 0.912 191 Q CB 2.448 31.388 28.738 0.336 0.000 1.244 191 Q HN 0.815 nan 8.270 nan 0.000 0.441 192 A N 2.225 125.098 122.820 0.088 0.000 2.350 192 A HA 0.634 4.954 4.320 0.000 0.000 0.318 192 A C -0.423 177.193 177.584 0.054 0.000 1.132 192 A CA -0.785 51.288 52.037 0.059 0.000 0.811 192 A CB 1.874 20.903 19.000 0.048 0.000 1.313 192 A HN 0.768 nan 8.150 nan 0.000 0.454 193 S N -0.420 115.304 115.700 0.040 0.000 2.549 193 S HA 0.085 4.555 4.470 0.000 0.000 0.283 193 S C 1.416 176.035 174.600 0.031 0.000 1.320 193 S CA -0.113 58.106 58.200 0.032 0.000 1.058 193 S CB 0.307 63.520 63.200 0.022 0.000 0.882 193 S HN 0.753 nan 8.310 nan 0.000 0.498 194 R N 2.490 123.007 120.500 0.027 0.000 2.105 194 R HA -0.156 4.184 4.340 0.000 0.000 0.239 194 R C 1.791 178.103 176.300 0.020 0.000 1.135 194 R CA 2.001 58.117 56.100 0.027 0.000 0.967 194 R CB -0.371 29.941 30.300 0.020 0.000 0.861 194 R HN 0.718 nan 8.270 nan 0.000 0.442 195 Q N 0.111 119.918 119.800 0.013 0.000 1.975 195 Q HA -0.149 4.191 4.340 0.000 0.000 0.205 195 Q C 2.187 178.195 176.000 0.012 0.000 0.990 195 Q CA 2.177 57.986 55.803 0.009 0.000 0.845 195 Q CB -0.597 28.143 28.738 0.005 0.000 0.913 195 Q HN 0.161 nan 8.270 nan 0.000 0.420 196 V N 0.448 120.370 119.914 0.014 0.000 2.277 196 V HA -0.373 3.747 4.120 0.000 0.000 0.253 196 V C 2.157 178.262 176.094 0.019 0.000 1.067 196 V CA 2.028 64.337 62.300 0.015 0.000 1.047 196 V CB -0.757 31.077 31.823 0.019 0.000 0.649 196 V HN 0.403 nan 8.190 nan 0.000 0.447 197 M N -0.276 119.339 119.600 0.025 0.000 2.086 197 M HA -0.139 4.341 4.480 0.000 0.000 0.261 197 M C 2.006 178.320 176.300 0.023 0.000 1.067 197 M CA 1.700 57.018 55.300 0.029 0.000 1.116 197 M CB -1.387 31.235 32.600 0.035 0.000 1.348 197 M HN 0.409 nan 8.290 nan 0.000 0.407 198 D N 0.391 120.803 120.400 0.020 0.000 2.183 198 D HA -0.108 4.532 4.640 0.000 0.000 0.203 198 D C 1.409 177.715 176.300 0.011 0.000 0.969 198 D CA 0.985 54.995 54.000 0.016 0.000 0.842 198 D CB -0.171 40.638 40.800 0.014 0.000 0.957 198 D HN 0.367 nan 8.370 nan 0.000 0.484 199 D N 0.323 120.728 120.400 0.008 0.000 2.317 199 D HA 0.039 4.679 4.640 0.000 0.000 0.211 199 D C 0.529 176.830 176.300 0.001 0.000 0.966 199 D CA 0.422 54.424 54.000 0.003 0.000 0.876 199 D CB 0.456 41.257 40.800 0.001 0.000 0.927 199 D HN 0.038 nan 8.370 nan 0.000 0.519 200 A N 1.029 123.852 122.820 0.004 0.000 3.030 200 A HA 0.434 4.754 4.320 0.000 0.000 0.335 200 A C -1.922 175.667 177.584 0.008 0.000 1.089 200 A CA -1.088 50.949 52.037 -0.001 0.000 0.807 200 A CB 1.146 20.142 19.000 -0.007 0.000 1.099 200 A HN -0.193 nan 8.150 nan 0.000 0.474 201 P HA -0.271 nan 4.420 nan 0.000 0.216 201 P C 1.954 179.268 177.300 0.023 0.000 1.153 201 P CA 1.890 65.000 63.100 0.016 0.000 0.858 201 P CB -0.161 31.546 31.700 0.011 0.000 0.789 202 M N -2.493 117.115 119.600 0.013 0.000 2.358 202 M HA -0.097 4.383 4.480 0.000 0.000 0.264 202 M C 1.796 178.126 176.300 0.050 0.000 1.064 202 M CA 1.683 56.994 55.300 0.018 0.000 1.093 202 M CB -1.204 31.386 32.600 -0.017 0.000 1.401 202 M HN -0.100 nan 8.290 nan 0.000 0.440 203 L N 1.442 122.693 121.223 0.047 0.000 2.017 203 L HA -0.178 4.162 4.340 0.000 0.000 0.208 203 L C 2.688 179.642 176.870 0.139 0.000 1.073 203 L CA 2.232 57.131 54.840 0.100 0.000 0.745 203 L CB -1.021 41.077 42.059 0.065 0.000 0.894 203 L HN 0.463 nan 8.230 nan 0.000 0.432 204 Q N 0.031 119.883 119.800 0.087 0.000 2.012 204 Q HA -0.276 4.064 4.340 0.000 0.000 0.211 204 Q C 2.333 178.380 176.000 0.078 0.000 1.009 204 Q CA 3.195 59.041 55.803 0.072 0.000 0.866 204 Q CB -0.829 27.940 28.738 0.052 0.000 0.945 204 Q HN 0.723 nan 8.270 nan 0.000 0.414 205 S N -1.086 114.662 115.700 0.081 0.000 2.419 205 S HA -0.206 4.264 4.470 0.000 0.000 0.235 205 S C 1.922 176.583 174.600 0.101 0.000 1.019 205 S CA 1.173 59.418 58.200 0.075 0.000 0.982 205 S CB -0.860 62.381 63.200 0.068 0.000 0.789 205 S HN 0.568 nan 8.310 nan 0.000 0.490 206 Y N 2.481 122.787 120.300 0.009 0.000 2.153 206 Y HA 0.075 4.625 4.550 0.000 0.000 0.289 206 Y C 2.019 177.926 175.900 0.012 0.000 1.127 206 Y CA 1.060 59.164 58.100 0.007 0.000 1.131 206 Y CB -0.559 37.902 38.460 0.002 0.000 0.995 206 Y HN 0.196 nan 8.280 nan 0.000 0.505 207 I N 0.714 121.279 120.570 -0.008 0.000 2.248 207 I HA -0.420 3.750 4.170 0.000 0.000 0.248 207 I C 1.989 178.038 176.117 -0.114 0.000 1.107 207 I CA 1.995 63.239 61.300 -0.095 0.000 1.373 207 I CB -0.687 37.319 38.000 0.011 0.000 1.055 207 I HN 0.406 nan 8.210 nan 0.000 0.418 208 N N 0.964 119.632 118.700 -0.052 0.000 2.025 208 N HA -0.196 4.544 4.740 0.000 0.000 0.194 208 N C 1.590 177.073 175.510 -0.046 0.000 1.044 208 N CA 1.381 54.415 53.050 -0.027 0.000 0.851 208 N CB -0.258 38.231 38.487 0.003 0.000 1.036 208 N HN 0.366 nan 8.380 nan 0.000 0.422 209 N N 0.824 119.478 118.700 -0.077 0.000 2.205 209 N HA -0.112 4.628 4.740 0.000 0.000 0.186 209 N C 1.522 176.974 175.510 -0.096 0.000 1.015 209 N CA 0.874 53.878 53.050 -0.077 0.000 0.862 209 N CB -0.080 38.355 38.487 -0.087 0.000 0.986 209 N HN 0.263 nan 8.380 nan 0.000 0.429 210 R N 0.338 120.713 120.500 -0.209 0.000 2.093 210 R HA 0.098 4.438 4.340 0.000 0.000 0.224 210 R C 2.012 178.323 176.300 0.018 0.000 1.101 210 R CA 0.276 56.287 56.100 -0.149 0.000 0.979 210 R CB -0.831 29.267 30.300 -0.337 0.000 0.877 210 R HN 0.167 nan 8.270 nan 0.000 0.441 211 L N 0.475 121.699 121.223 0.003 0.000 2.201 211 L HA -0.066 4.274 4.340 0.000 0.000 0.212 211 L C 2.291 179.284 176.870 0.206 0.000 1.105 211 L CA 1.372 56.286 54.840 0.123 0.000 0.775 211 L CB -0.488 41.574 42.059 0.006 0.000 0.913 211 L HN 0.066 nan 8.230 nan 0.000 0.440 212 M N -2.077 117.587 119.600 0.106 0.000 2.081 212 M HA -0.211 4.269 4.480 0.000 0.000 0.261 212 M C 2.390 178.732 176.300 0.071 0.000 1.075 212 M CA 1.616 56.964 55.300 0.080 0.000 1.133 212 M CB -1.389 31.248 32.600 0.061 0.000 1.330 212 M HN 0.226 nan 8.290 nan 0.000 0.414 213 Y N 1.377 121.667 120.300 -0.018 0.000 2.207 213 Y HA -0.127 4.423 4.550 0.000 0.000 0.287 213 Y C 2.224 178.110 175.900 -0.024 0.000 1.156 213 Y CA 1.800 59.883 58.100 -0.027 0.000 1.182 213 Y CB -0.796 37.641 38.460 -0.038 0.000 0.979 213 Y HN 0.236 nan 8.280 nan 0.000 0.521 214 G N 0.354 109.120 108.800 -0.057 0.000 2.402 214 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 214 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 214 G C 1.700 176.456 174.900 -0.240 0.000 1.162 214 G CA 0.901 45.925 45.100 -0.126 0.000 0.777 214 G HN 0.522 nan 8.290 nan 0.000 0.539 215 L N 0.631 121.730 121.223 -0.207 0.000 1.988 215 L HA 0.151 4.491 4.340 0.000 0.000 0.207 215 L C 3.134 179.884 176.870 -0.200 0.000 1.071 215 L CA 1.826 56.505 54.840 -0.268 0.000 0.744 215 L CB -0.365 41.596 42.059 -0.163 0.000 0.893 215 L HN 0.228 nan 8.230 nan 0.000 0.433 216 A N -0.129 122.598 122.820 -0.156 0.000 2.032 216 A HA -0.252 4.068 4.320 0.000 0.000 0.221 216 A C 2.281 179.746 177.584 -0.198 0.000 1.165 216 A CA 2.059 54.013 52.037 -0.140 0.000 0.645 216 A CB -0.996 17.951 19.000 -0.089 0.000 0.807 216 A HN 0.619 nan 8.150 nan 0.000 0.453 217 L N -0.857 120.176 121.223 -0.316 0.000 2.027 217 L HA -0.135 4.205 4.340 0.000 0.000 0.206 217 L C 2.378 179.120 176.870 -0.214 0.000 1.074 217 L CA 2.327 56.963 54.840 -0.341 0.000 0.745 217 L CB -0.179 41.565 42.059 -0.525 0.000 0.898 217 L HN 0.342 nan 8.230 nan 0.000 0.433 218 K N 0.109 120.387 120.400 -0.202 0.000 2.432 218 K HA -0.183 4.137 4.320 0.000 0.000 0.196 218 K C 1.859 178.389 176.600 -0.118 0.000 1.038 218 K CA 1.218 57.415 56.287 -0.150 0.000 0.986 218 K CB -0.054 32.349 32.500 -0.161 0.000 0.782 218 K HN 0.504 nan 8.250 nan 0.000 0.485 219 E N 0.552 120.679 120.200 -0.123 0.000 2.028 219 E HA -0.219 4.131 4.350 0.000 0.000 0.190 219 E C 1.745 178.299 176.600 -0.076 0.000 0.984 219 E CA 1.106 57.453 56.400 -0.088 0.000 0.800 219 E CB -0.109 29.540 29.700 -0.085 0.000 0.758 219 E HN 0.491 nan 8.360 nan 0.000 0.448 220 E N -0.427 119.719 120.200 -0.090 0.000 2.110 220 E HA -0.144 4.206 4.350 0.000 0.000 0.193 220 E C 1.928 178.487 176.600 -0.068 0.000 0.988 220 E CA 1.094 57.446 56.400 -0.079 0.000 0.804 220 E CB -0.316 29.329 29.700 -0.091 0.000 0.745 220 E HN 0.393 nan 8.360 nan 0.000 0.458 221 G N 0.092 108.846 108.800 -0.076 0.000 2.498 221 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 221 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 221 G C 1.474 176.347 174.900 -0.044 0.000 1.119 221 G CA 0.296 45.358 45.100 -0.062 0.000 0.766 221 G HN 0.168 nan 8.290 nan 0.000 0.552 222 Q N -0.259 119.516 119.800 -0.041 0.000 2.178 222 Q HA 0.206 4.546 4.340 0.000 0.000 0.195 222 Q C 2.843 178.841 176.000 -0.003 0.000 0.960 222 Q CA 0.180 55.971 55.803 -0.021 0.000 0.843 222 Q CB -0.447 28.278 28.738 -0.022 0.000 0.927 222 Q HN 0.464 nan 8.270 nan 0.000 0.487 223 L N 0.753 121.971 121.223 -0.009 0.000 2.089 223 L HA -0.246 4.094 4.340 0.000 0.000 0.213 223 L C 2.373 179.261 176.870 0.029 0.000 1.079 223 L CA 0.992 55.838 54.840 0.010 0.000 0.758 223 L CB -0.563 41.484 42.059 -0.019 0.000 0.891 223 L HN 0.175 nan 8.230 nan 0.000 0.433 224 L N -0.412 120.811 121.223 0.000 0.000 2.062 224 L HA 0.014 4.354 4.340 0.000 0.000 0.202 224 L C 1.408 178.278 176.870 0.000 0.000 1.079 224 L CA 1.712 56.553 54.840 0.000 0.000 0.755 224 L CB -0.274 41.769 42.059 -0.027 0.000 0.913 224 L HN 0.218 nan 8.230 nan 0.000 0.445 225 N N 0.536 119.229 118.700 -0.011 0.000 2.453 225 N HA 0.203 4.943 4.740 0.000 0.000 0.270 225 N C 0.081 175.587 175.510 -0.008 0.000 1.195 225 N CA 0.358 53.399 53.050 -0.014 0.000 0.902 225 N CB 0.215 38.689 38.487 -0.021 0.000 1.186 225 N HN 0.337 nan 8.380 nan 0.000 0.510 226 G N 0.558 109.361 108.800 0.006 0.000 2.299 226 G HA2 -0.112 3.848 3.960 0.000 0.000 0.256 226 G HA3 -0.112 3.848 3.960 0.000 0.000 0.256 226 G C 0.976 175.880 174.900 0.007 0.000 1.259 226 G CA -0.179 44.929 45.100 0.012 0.000 0.943 226 G HN 0.131 nan 8.290 nan 0.000 0.479 227 D N 2.431 122.832 120.400 0.002 0.000 2.106 227 D HA -0.128 4.512 4.640 0.000 0.000 0.191 227 D C 2.189 178.491 176.300 0.004 0.000 0.997 227 D CA 2.340 56.339 54.000 -0.000 0.000 0.834 227 D CB -0.142 40.658 40.800 -0.001 0.000 0.956 227 D HN 0.818 nan 8.370 nan 0.000 0.448 228 G N -0.737 108.070 108.800 0.013 0.000 2.308 228 G HA2 -0.242 3.718 3.960 0.000 0.000 0.221 228 G HA3 -0.242 3.718 3.960 0.000 0.000 0.221 228 G C 0.671 175.580 174.900 0.015 0.000 1.032 228 G CA 0.792 45.903 45.100 0.019 0.000 0.623 228 G HN 0.634 nan 8.290 nan 0.000 0.506 229 T N 0.598 115.157 114.554 0.008 0.000 2.849 229 T HA 0.591 4.941 4.350 0.000 0.000 0.284 229 T C 1.701 176.405 174.700 0.008 0.000 1.004 229 T CA 1.844 63.948 62.100 0.007 0.000 1.021 229 T CB 0.406 69.276 68.868 0.003 0.000 1.013 229 T HN 2.200 nan 8.240 nan 0.000 0.527 230 G N 3.109 111.913 108.800 0.007 0.000 2.629 230 G HA2 -0.275 3.685 3.960 0.000 0.000 0.313 230 G HA3 -0.275 3.685 3.960 0.000 0.000 0.313 230 G C 0.528 175.434 174.900 0.009 0.000 1.217 230 G CA 0.774 45.878 45.100 0.007 0.000 0.994 230 G HN 0.771 nan 8.290 nan 0.000 0.549 231 D N 1.778 122.184 120.400 0.010 0.000 2.379 231 D HA 0.073 4.713 4.640 0.000 0.000 0.208 231 D C 0.747 177.054 176.300 0.012 0.000 1.065 231 D CA -0.138 53.869 54.000 0.011 0.000 0.848 231 D CB -0.045 40.762 40.800 0.011 0.000 0.949 231 D HN 0.337 nan 8.370 nan 0.000 0.509 232 N N 1.494 120.200 118.700 0.011 0.000 2.453 232 N HA 0.086 4.826 4.740 0.000 0.000 0.253 232 N C 0.550 176.073 175.510 0.021 0.000 1.252 232 N CA 0.141 53.197 53.050 0.011 0.000 0.917 232 N CB 1.526 40.017 38.487 0.007 0.000 1.117 232 N HN 0.076 nan 8.380 nan 0.000 0.442 233 L N 0.595 121.833 121.223 0.026 0.000 2.466 233 L HA 0.137 4.477 4.340 0.000 0.000 0.257 233 L C 1.198 178.105 176.870 0.063 0.000 1.189 233 L CA -0.212 54.656 54.840 0.047 0.000 0.813 233 L CB 0.342 42.429 42.059 0.046 0.000 1.118 233 L HN 0.481 nan 8.230 nan 0.000 0.471 234 E N 0.759 121.022 120.200 0.105 0.000 1.861 234 E HA 0.186 4.536 4.350 0.000 0.000 0.263 234 E C 0.071 176.779 176.600 0.179 0.000 1.137 234 E CA -0.476 55.991 56.400 0.113 0.000 0.944 234 E CB 0.478 30.262 29.700 0.139 0.000 1.092 234 E HN 0.673 nan 8.360 nan 0.000 0.420 235 G N 2.667 111.523 108.800 0.095 0.000 2.554 235 G HA2 -0.047 3.913 3.960 0.000 0.000 0.238 235 G HA3 -0.047 3.913 3.960 0.000 0.000 0.238 235 G C 0.924 175.846 174.900 0.038 0.000 1.259 235 G CA -0.593 44.566 45.100 0.098 0.000 0.843 235 G HN 0.503 nan 8.290 nan 0.000 0.582 236 L N 1.437 122.719 121.223 0.099 0.000 2.021 236 L HA -0.209 4.131 4.340 0.000 0.000 0.215 236 L C 2.764 179.593 176.870 -0.068 0.000 1.074 236 L CA 1.683 56.547 54.840 0.040 0.000 0.760 236 L CB -0.642 41.513 42.059 0.159 0.000 0.889 236 L HN 0.561 nan 8.230 nan 0.000 0.433 237 N N -0.500 118.178 118.700 -0.037 0.000 2.149 237 N HA -0.215 4.525 4.740 0.000 0.000 0.188 237 N C 1.861 177.321 175.510 -0.083 0.000 1.019 237 N CA 1.041 54.053 53.050 -0.064 0.000 0.857 237 N CB -0.122 38.334 38.487 -0.052 0.000 0.997 237 N HN 0.219 nan 8.380 nan 0.000 0.426 238 K N 0.882 121.233 120.400 -0.082 0.000 2.366 238 K HA 0.096 4.416 4.320 0.000 0.000 0.198 238 K C 1.540 178.068 176.600 -0.119 0.000 1.044 238 K CA 0.332 56.571 56.287 -0.080 0.000 0.973 238 K CB 0.165 32.633 32.500 -0.054 0.000 0.767 238 K HN -0.064 nan 8.250 nan 0.000 0.475 239 V N 0.357 120.152 119.914 -0.198 0.000 2.581 239 V HA 0.261 4.381 4.120 0.000 0.000 0.240 239 V C 0.923 176.903 176.094 -0.190 0.000 1.054 239 V CA 0.462 62.604 62.300 -0.264 0.000 1.076 239 V CB -0.592 30.861 31.823 -0.617 0.000 0.748 239 V HN 0.309 nan 8.190 nan 0.000 0.474 240 A N 1.068 123.781 122.820 -0.177 0.000 2.613 240 A HA 0.138 4.458 4.320 0.000 0.000 0.230 240 A C 0.642 178.163 177.584 -0.105 0.000 1.051 240 A CA 0.704 52.660 52.037 -0.135 0.000 0.754 240 A CB -0.390 18.537 19.000 -0.121 0.000 0.979 240 A HN 0.448 nan 8.150 nan 0.000 0.510 241 T N 2.214 116.713 114.554 -0.092 0.000 2.869 241 T HA 0.490 4.840 4.350 0.000 0.000 0.295 241 T C 0.746 175.416 174.700 -0.051 0.000 0.987 241 T CA 0.350 62.410 62.100 -0.067 0.000 1.109 241 T CB 1.001 69.830 68.868 -0.064 0.000 0.932 241 T HN 1.174 nan 8.240 nan 0.000 0.518 242 A N 2.974 125.774 122.820 -0.032 0.000 2.483 242 A HA 0.269 4.589 4.320 0.000 0.000 0.238 242 A C -0.081 177.532 177.584 0.048 0.000 1.070 242 A CA -0.354 51.685 52.037 0.003 0.000 0.770 242 A CB -0.271 18.736 19.000 0.011 0.000 1.008 242 A HN 0.835 nan 8.150 nan 0.000 0.497 243 Y N 1.295 121.580 120.300 -0.025 0.000 2.497 243 Y HA 0.136 4.686 4.550 0.000 0.000 0.334 243 Y C 0.420 176.352 175.900 0.054 0.000 1.199 243 Y CA 0.120 58.245 58.100 0.043 0.000 1.425 243 Y CB 0.533 39.078 38.460 0.141 0.000 1.291 243 Y HN 0.683 nan 8.280 nan 0.000 0.562 244 D N 4.284 124.295 120.400 -0.648 0.000 2.352 244 D HA 0.055 4.695 4.640 0.000 0.000 0.245 244 D C 0.692 176.630 176.300 -0.603 0.000 1.224 244 D CA 0.232 53.942 54.000 -0.483 0.000 0.879 244 D CB 1.157 41.751 40.800 -0.343 0.000 1.057 244 D HN 0.827 nan 8.370 nan 0.000 0.491 245 T N 1.199 115.632 114.554 -0.201 0.000 2.849 245 T HA -0.197 4.153 4.350 0.000 0.000 0.270 245 T C 2.000 176.659 174.700 -0.067 0.000 1.066 245 T CA 1.598 63.688 62.100 -0.017 0.000 1.130 245 T CB -0.036 68.868 68.868 0.060 0.000 0.864 245 T HN 0.520 nan 8.240 nan 0.000 0.481 246 S N 1.964 117.594 115.700 -0.117 0.000 2.419 246 S HA -0.026 4.444 4.470 0.000 0.000 0.235 246 S C 1.957 176.476 174.600 -0.135 0.000 1.019 246 S CA 0.751 58.893 58.200 -0.096 0.000 0.982 246 S CB -0.842 62.309 63.200 -0.083 0.000 0.789 246 S HN 0.504 nan 8.310 nan 0.000 0.490 247 L N 1.142 122.226 121.223 -0.231 0.000 2.456 247 L HA 0.055 4.395 4.340 0.000 0.000 0.224 247 L C 0.285 176.895 176.870 -0.433 0.000 1.148 247 L CA 0.216 54.853 54.840 -0.339 0.000 0.825 247 L CB -0.769 41.046 42.059 -0.405 0.000 0.937 247 L HN 0.282 nan 8.230 nan 0.000 0.450 248 N N 1.414 120.011 118.700 -0.171 0.000 2.442 248 N HA 0.311 5.051 4.740 0.000 0.000 0.265 248 N C -0.112 175.383 175.510 -0.026 0.000 1.138 248 N CA 0.172 53.196 53.050 -0.044 0.000 0.956 248 N CB 1.306 39.848 38.487 0.091 0.000 1.067 248 N HN 0.053 nan 8.380 nan 0.000 0.474 249 A N 1.338 124.170 122.820 0.019 0.000 2.311 249 A HA 0.553 4.873 4.320 0.000 0.000 0.334 249 A C 0.261 177.872 177.584 0.044 0.000 1.139 249 A CA -0.784 51.271 52.037 0.031 0.000 0.830 249 A CB 0.346 19.376 19.000 0.049 0.000 1.234 249 A HN 0.593 nan 8.150 nan 0.000 0.483 250 T N -0.646 113.925 114.554 0.029 0.000 2.871 250 T HA 0.431 4.781 4.350 0.000 0.000 0.296 250 T C 0.984 175.700 174.700 0.027 0.000 0.998 250 T CA 0.557 62.672 62.100 0.025 0.000 1.162 250 T CB 0.231 69.108 68.868 0.016 0.000 0.947 250 T HN 2.455 nan 8.240 nan 0.000 0.536 251 G N 2.436 111.250 108.800 0.024 0.000 2.248 251 G HA2 -0.145 3.815 3.960 0.000 0.000 0.252 251 G HA3 -0.145 3.815 3.960 0.000 0.000 0.252 251 G C -0.500 174.416 174.900 0.027 0.000 1.085 251 G CA -0.334 44.777 45.100 0.018 0.000 0.845 251 G HN 0.885 nan 8.290 nan 0.000 0.494 252 D N 0.406 120.827 120.400 0.036 0.000 2.181 252 D HA 0.643 5.283 4.640 0.000 0.000 0.248 252 D C 1.162 177.461 176.300 -0.000 0.000 1.020 252 D CA 0.616 54.644 54.000 0.047 0.000 0.891 252 D CB 1.567 42.435 40.800 0.113 0.000 1.187 252 D HN 0.403 nan 8.370 nan 0.000 0.443 253 T N -1.437 113.109 114.554 -0.013 0.000 2.862 253 T HA 0.346 4.696 4.350 0.000 0.000 0.276 253 T C 1.290 175.910 174.700 -0.133 0.000 0.974 253 T CA -0.626 61.438 62.100 -0.059 0.000 0.966 253 T CB 1.444 70.296 68.868 -0.027 0.000 1.072 253 T HN 0.222 nan 8.240 nan 0.000 0.538 254 R N 0.034 120.392 120.500 -0.236 0.000 2.120 254 R HA -0.014 4.326 4.340 0.000 0.000 0.234 254 R C 2.652 178.771 176.300 -0.302 0.000 1.123 254 R CA 1.212 57.016 56.100 -0.494 0.000 0.975 254 R CB -0.790 29.143 30.300 -0.611 0.000 0.866 254 R HN 0.812 nan 8.270 nan 0.000 0.446 255 A N 1.046 123.826 122.820 -0.067 0.000 1.969 255 A HA -0.169 4.151 4.320 0.000 0.000 0.218 255 A C 1.628 179.343 177.584 0.218 0.000 1.169 255 A CA 1.371 53.497 52.037 0.148 0.000 0.635 255 A CB -0.234 18.901 19.000 0.226 0.000 0.810 255 A HN 0.212 nan 8.150 nan 0.000 0.445 256 D N 0.039 120.484 120.400 0.074 0.000 2.097 256 D HA -0.117 4.523 4.640 0.000 0.000 0.197 256 D C 1.929 178.137 176.300 -0.153 0.000 0.984 256 D CA 1.414 55.391 54.000 -0.038 0.000 0.826 256 D CB -0.156 40.633 40.800 -0.019 0.000 0.973 256 D HN 0.508 nan 8.370 nan 0.000 0.460 257 I N 1.282 121.844 120.570 -0.014 0.000 2.163 257 I HA -0.274 3.896 4.170 0.000 0.000 0.243 257 I C 2.529 178.681 176.117 0.058 0.000 1.085 257 I CA 0.909 62.258 61.300 0.082 0.000 1.347 257 I CB -0.286 37.579 38.000 -0.225 0.000 1.044 257 I HN -0.007 nan 8.210 nan 0.000 0.408 258 I N 0.945 121.517 120.570 0.003 0.000 2.208 258 I HA -0.299 3.871 4.170 0.000 0.000 0.245 258 I C 2.840 179.040 176.117 0.138 0.000 1.097 258 I CA 1.356 62.748 61.300 0.153 0.000 1.363 258 I CB -0.566 37.583 38.000 0.247 0.000 1.051 258 I HN 0.205 nan 8.210 nan 0.000 0.413 259 A N 0.261 123.047 122.820 -0.057 0.000 1.933 259 A HA -0.239 4.081 4.320 0.000 0.000 0.218 259 A C 2.189 179.655 177.584 -0.197 0.000 1.175 259 A CA 1.584 53.330 52.037 -0.485 0.000 0.628 259 A CB -0.860 17.556 19.000 -0.973 0.000 0.814 259 A HN 0.416 nan 8.150 nan 0.000 0.444 260 H N -0.275 118.838 119.070 0.072 0.000 2.353 260 H HA -0.045 4.511 4.556 0.000 0.000 0.300 260 H C 2.602 178.146 175.328 0.360 0.000 1.090 260 H CA 1.416 57.610 56.048 0.243 0.000 1.327 260 H CB -0.722 29.276 29.762 0.393 0.000 1.383 260 H HN 0.519 nan 8.280 nan 0.000 0.508 261 A N 1.330 124.475 122.820 0.543 0.000 1.883 261 A HA -0.147 4.173 4.320 0.000 0.000 0.217 261 A C 2.686 180.425 177.584 0.260 0.000 1.186 261 A CA 1.503 53.824 52.037 0.474 0.000 0.624 261 A CB -0.933 18.374 19.000 0.513 0.000 0.822 261 A HN 0.330 nan 8.150 nan 0.000 0.444 262 I N -1.653 119.039 120.570 0.203 0.000 2.248 262 I HA -0.311 3.860 4.170 0.000 0.000 0.248 262 I C 2.507 178.692 176.117 0.114 0.000 1.107 262 I CA 2.029 63.407 61.300 0.130 0.000 1.373 262 I CB -0.477 37.568 38.000 0.076 0.000 1.055 262 I HN 0.616 nan 8.210 nan 0.000 0.418 263 Y N 1.642 121.973 120.300 0.052 0.000 2.184 263 Y HA -0.266 4.284 4.550 0.000 0.000 0.290 263 Y C 2.639 178.571 175.900 0.054 0.000 1.129 263 Y CA 1.694 59.817 58.100 0.039 0.000 1.144 263 Y CB -0.705 37.779 38.460 0.039 0.000 0.995 263 Y HN 0.123 nan 8.280 nan 0.000 0.513 264 Q N -0.141 119.470 119.800 -0.315 0.000 2.248 264 Q HA -0.172 4.168 4.340 0.000 0.000 0.208 264 Q C 1.967 177.803 176.000 -0.274 0.000 0.984 264 Q CA 2.090 57.665 55.803 -0.381 0.000 0.875 264 Q CB -0.158 28.533 28.738 -0.077 0.000 0.910 264 Q HN 0.489 nan 8.270 nan 0.000 0.433 265 V N -0.177 119.647 119.914 -0.150 0.000 2.358 265 V HA -0.223 3.897 4.120 0.000 0.000 0.246 265 V C 2.117 178.161 176.094 -0.083 0.000 1.047 265 V CA 2.104 64.353 62.300 -0.086 0.000 1.035 265 V CB -0.800 31.006 31.823 -0.028 0.000 0.658 265 V HN 0.427 nan 8.190 nan 0.000 0.452 266 T N -0.579 113.898 114.554 -0.128 0.000 2.929 266 T HA -0.209 4.141 4.350 0.000 0.000 0.271 266 T C 1.606 176.228 174.700 -0.130 0.000 1.085 266 T CA 1.175 63.225 62.100 -0.083 0.000 1.125 266 T CB -0.288 68.569 68.868 -0.019 0.000 0.874 266 T HN 0.559 nan 8.240 nan 0.000 0.494 267 E N 1.415 121.444 120.200 -0.286 0.000 2.520 267 E HA -0.042 4.308 4.350 0.000 0.000 0.201 267 E C 1.186 177.740 176.600 -0.076 0.000 1.122 267 E CA 0.408 56.680 56.400 -0.213 0.000 0.896 267 E CB 0.032 29.544 29.700 -0.314 0.000 0.891 267 E HN 0.571 nan 8.360 nan 0.000 0.533 268 S N -0.633 115.059 115.700 -0.013 0.000 2.900 268 S HA 0.105 4.575 4.470 0.000 0.000 0.253 268 S C -0.013 174.712 174.600 0.209 0.000 1.029 268 S CA -0.464 57.788 58.200 0.085 0.000 1.096 268 S CB 0.488 63.732 63.200 0.073 0.000 1.067 268 S HN 0.166 nan 8.310 nan 0.000 0.610 269 E N -0.102 120.146 120.200 0.081 0.000 2.586 269 E HA -0.178 4.172 4.350 0.000 0.000 0.259 269 E C -1.068 175.425 176.600 -0.178 0.000 1.107 269 E CA 0.833 57.217 56.400 -0.027 0.000 0.754 269 E CB -2.277 27.386 29.700 -0.061 0.000 1.335 269 E HN 0.702 nan 8.360 nan 0.000 0.411 270 F N 0.263 120.195 119.950 -0.029 0.000 2.547 270 F HA 0.278 4.806 4.527 0.000 0.000 0.316 270 F C 0.639 176.425 175.800 -0.023 0.000 1.121 270 F CA -0.561 57.424 58.000 -0.024 0.000 0.911 270 F CB 1.499 40.478 39.000 -0.034 0.000 1.179 270 F HN -0.143 nan 8.300 nan 0.000 0.443 271 S N 2.286 118.064 115.700 0.130 0.000 2.548 271 S HA 0.713 5.183 4.470 0.000 0.000 0.277 271 S C 0.127 174.795 174.600 0.114 0.000 1.315 271 S CA -0.862 57.396 58.200 0.096 0.000 1.050 271 S CB 1.217 64.456 63.200 0.065 0.000 0.918 271 S HN 0.842 nan 8.310 nan 0.000 0.497 272 A N 2.015 124.889 122.820 0.090 0.000 2.386 272 A HA 0.518 4.838 4.320 0.000 0.000 0.246 272 A C 1.214 178.870 177.584 0.119 0.000 1.089 272 A CA -0.038 52.049 52.037 0.084 0.000 0.790 272 A CB 0.342 19.402 19.000 0.099 0.000 1.042 272 A HN 1.008 nan 8.150 nan 0.000 0.497 273 S N -0.423 115.376 115.700 0.165 0.000 2.691 273 S HA 0.490 4.960 4.470 0.000 0.000 0.241 273 S C 0.722 175.456 174.600 0.224 0.000 1.077 273 S CA 0.988 59.315 58.200 0.211 0.000 0.900 273 S CB -0.011 63.361 63.200 0.286 0.000 0.805 273 S HN 1.764 nan 8.310 nan 0.000 0.529 274 G N 0.248 109.251 108.800 0.339 0.000 2.600 274 G HA2 0.577 4.537 3.960 0.000 0.000 0.293 274 G HA3 0.577 4.537 3.960 0.000 0.000 0.293 274 G C -1.940 173.123 174.900 0.270 0.000 1.408 274 G CA -0.778 44.445 45.100 0.206 0.000 0.782 274 G HN 0.299 nan 8.290 nan 0.000 0.482 275 I N 0.228 120.865 120.570 0.111 0.000 2.433 275 I HA 0.498 4.668 4.170 0.000 0.000 0.292 275 I C -0.568 175.546 176.117 -0.005 0.000 1.001 275 I CA -1.128 60.251 61.300 0.131 0.000 1.119 275 I CB 2.235 40.317 38.000 0.138 0.000 1.289 275 I HN 0.117 nan 8.210 nan 0.000 0.438 276 V N 7.428 127.369 119.914 0.046 0.000 2.409 276 V HA 0.572 4.692 4.120 0.000 0.000 0.291 276 V C -0.224 175.896 176.094 0.044 0.000 1.020 276 V CA -0.364 61.913 62.300 -0.038 0.000 0.848 276 V CB 1.562 33.329 31.823 -0.093 0.000 0.990 276 V HN 0.485 nan 8.190 nan 0.000 0.430 277 L N 3.266 124.490 121.223 0.001 0.000 2.415 277 L HA 0.577 4.917 4.340 0.000 0.000 0.256 277 L C -0.233 176.662 176.870 0.042 0.000 1.010 277 L CA -0.695 54.182 54.840 0.063 0.000 0.826 277 L CB 2.088 44.237 42.059 0.149 0.000 1.405 277 L HN 0.481 nan 8.230 nan 0.000 0.410 278 N N 1.554 120.293 118.700 0.066 0.000 2.470 278 N HA 0.177 4.917 4.740 0.000 0.000 0.268 278 N C -2.005 173.589 175.510 0.140 0.000 1.136 278 N CA -1.524 51.566 53.050 0.067 0.000 0.961 278 N CB 1.792 40.309 38.487 0.050 0.000 1.067 278 N HN 0.285 nan 8.380 nan 0.000 0.468 279 P HA -0.204 nan 4.420 nan 0.000 0.218 279 P C 1.359 178.801 177.300 0.237 0.000 1.152 279 P CA 1.134 64.367 63.100 0.223 0.000 0.857 279 P CB 0.272 32.052 31.700 0.134 0.000 0.787 280 R N -0.073 120.521 120.500 0.156 0.000 2.080 280 R HA -0.153 4.187 4.340 0.000 0.000 0.236 280 R C 1.745 178.156 176.300 0.185 0.000 1.137 280 R CA 1.894 58.079 56.100 0.142 0.000 0.943 280 R CB -1.231 29.127 30.300 0.098 0.000 0.846 280 R HN 0.279 nan 8.270 nan 0.000 0.431 281 D N -0.662 119.854 120.400 0.194 0.000 2.123 281 D HA -0.215 4.425 4.640 0.000 0.000 0.200 281 D C 1.724 178.168 176.300 0.240 0.000 0.976 281 D CA 0.761 54.897 54.000 0.227 0.000 0.831 281 D CB -0.541 40.417 40.800 0.264 0.000 0.974 281 D HN 0.435 nan 8.370 nan 0.000 0.469 282 W N 1.930 123.280 121.300 0.084 0.000 2.342 282 W HA -0.286 4.374 4.660 0.000 0.000 0.297 282 W C 2.126 178.638 176.519 -0.012 0.000 1.213 282 W CA 1.502 58.858 57.345 0.018 0.000 1.251 282 W CB -0.363 29.093 29.460 -0.007 0.000 1.136 282 W HN 0.109 nan 8.180 nan 0.000 0.526 283 H N 1.423 120.353 119.070 -0.233 0.000 2.267 283 H HA -0.174 4.383 4.556 0.000 0.000 0.297 283 H C 1.841 176.997 175.328 -0.286 0.000 1.080 283 H CA 2.712 58.563 56.048 -0.329 0.000 1.278 283 H CB -0.772 28.951 29.762 -0.065 0.000 1.365 283 H HN -0.034 nan 8.280 nan 0.000 0.489 284 N N 0.107 118.696 118.700 -0.184 0.000 2.588 284 N HA -0.096 4.644 4.740 0.000 0.000 0.190 284 N C 1.680 177.048 175.510 -0.237 0.000 1.094 284 N CA 1.026 53.958 53.050 -0.196 0.000 0.921 284 N CB -0.064 38.402 38.487 -0.035 0.000 0.959 284 N HN 0.531 nan 8.380 nan 0.000 0.448 285 I N -0.141 120.227 120.570 -0.337 0.000 2.556 285 I HA -0.014 4.156 4.170 0.000 0.000 0.251 285 I C 2.061 177.839 176.117 -0.565 0.000 1.105 285 I CA 0.340 61.426 61.300 -0.356 0.000 1.436 285 I CB -0.209 37.617 38.000 -0.290 0.000 1.139 285 I HN -0.001 nan 8.210 nan 0.000 0.438 286 A N 0.981 123.215 122.820 -0.976 0.000 2.076 286 A HA -0.083 4.237 4.320 0.000 0.000 0.220 286 A C 1.886 179.275 177.584 -0.324 0.000 1.160 286 A CA 1.126 52.526 52.037 -1.063 0.000 0.653 286 A CB -0.723 17.587 19.000 -1.150 0.000 0.801 286 A HN 0.439 nan 8.150 nan 0.000 0.455 287 L N 0.244 121.318 121.223 -0.249 0.000 2.737 287 L HA 0.252 4.592 4.340 0.000 0.000 0.236 287 L C -0.304 176.540 176.870 -0.043 0.000 1.219 287 L CA -0.411 54.440 54.840 0.019 0.000 1.021 287 L CB -0.472 41.539 42.059 -0.081 0.000 1.291 287 L HN 0.260 nan 8.230 nan 0.000 0.470 288 L N 0.958 122.173 121.223 -0.014 0.000 2.371 288 L HA 0.269 4.609 4.340 0.000 0.000 0.272 288 L C 0.091 176.882 176.870 -0.132 0.000 1.124 288 L CA 0.109 54.918 54.840 -0.052 0.000 0.816 288 L CB 0.883 42.964 42.059 0.036 0.000 1.129 288 L HN 0.221 nan 8.230 nan 0.000 0.448 289 K N 0.875 121.155 120.400 -0.200 0.000 2.395 289 K HA 0.406 4.726 4.320 0.000 0.000 0.247 289 K C -1.245 175.269 176.600 -0.143 0.000 0.973 289 K CA -1.015 55.122 56.287 -0.249 0.000 0.828 289 K CB 1.798 34.077 32.500 -0.368 0.000 1.272 289 K HN 0.519 nan 8.250 nan 0.000 0.439 290 D N -0.420 119.908 120.400 -0.120 0.000 2.451 290 D HA 0.059 4.699 4.640 0.000 0.000 0.259 290 D C 0.495 176.750 176.300 -0.075 0.000 1.201 290 D CA -0.587 53.365 54.000 -0.081 0.000 1.028 290 D CB 0.371 41.132 40.800 -0.065 0.000 1.095 290 D HN 0.305 nan 8.370 nan 0.000 0.539 291 N N -0.195 118.473 118.700 -0.054 0.000 2.513 291 N HA -0.122 4.618 4.740 0.000 0.000 0.187 291 N C 0.775 176.258 175.510 -0.044 0.000 1.056 291 N CA 0.676 53.698 53.050 -0.045 0.000 0.907 291 N CB 0.095 38.562 38.487 -0.032 0.000 0.954 291 N HN 0.457 nan 8.380 nan 0.000 0.445 292 E N -0.729 119.443 120.200 -0.047 0.000 2.216 292 E HA 0.097 4.447 4.350 0.000 0.000 0.192 292 E C 1.405 177.975 176.600 -0.050 0.000 0.973 292 E CA 0.612 56.988 56.400 -0.040 0.000 0.851 292 E CB 0.235 29.917 29.700 -0.031 0.000 0.804 292 E HN 0.384 nan 8.360 nan 0.000 0.477 293 G N 1.449 110.202 108.800 -0.078 0.000 2.227 293 G HA2 -0.184 3.776 3.960 0.000 0.000 0.168 293 G HA3 -0.184 3.776 3.960 0.000 0.000 0.168 293 G C 0.116 174.936 174.900 -0.133 0.000 1.006 293 G CA -0.434 44.600 45.100 -0.110 0.000 0.684 293 G HN 0.085 nan 8.290 nan 0.000 0.489 294 R N -0.266 120.181 120.500 -0.088 0.000 2.490 294 R HA 0.510 4.850 4.340 0.000 0.000 0.278 294 R C -0.519 175.736 176.300 -0.075 0.000 1.069 294 R CA -0.535 55.553 56.100 -0.020 0.000 1.080 294 R CB 0.602 30.907 30.300 0.008 0.000 1.030 294 R HN 0.196 nan 8.270 nan 0.000 0.491 295 Y N 2.597 122.892 120.300 -0.009 0.000 2.436 295 Y HA 0.009 4.559 4.550 0.000 0.000 0.336 295 Y C 1.575 177.471 175.900 -0.007 0.000 1.049 295 Y CA -0.324 57.782 58.100 0.010 0.000 1.294 295 Y CB 0.487 38.967 38.460 0.033 0.000 1.179 295 Y HN 0.459 nan 8.280 nan 0.000 0.520 296 I N 1.944 122.559 120.570 0.075 0.000 2.567 296 I HA -0.277 3.893 4.170 0.000 0.000 0.257 296 I C 1.131 177.073 176.117 -0.291 0.000 1.184 296 I CA 1.548 62.766 61.300 -0.137 0.000 1.451 296 I CB -0.998 36.858 38.000 -0.240 0.000 1.089 296 I HN 0.584 nan 8.210 nan 0.000 0.441 297 F N -0.101 119.853 119.950 0.007 0.000 2.536 297 F HA 0.306 4.833 4.527 0.000 0.000 0.278 297 F C 2.403 178.216 175.800 0.021 0.000 0.945 297 F CA 0.660 58.651 58.000 -0.016 0.000 1.244 297 F CB -1.170 37.790 39.000 -0.067 0.000 1.118 297 F HN -0.072 nan 8.300 nan 0.000 0.725 298 G N -0.816 108.145 108.800 0.269 0.000 2.670 298 G HA2 0.346 4.306 3.960 0.000 0.000 0.219 298 G HA3 0.346 4.306 3.960 0.000 0.000 0.219 298 G C 0.752 175.676 174.900 0.040 0.000 1.342 298 G CA 0.494 45.665 45.100 0.119 0.000 0.902 298 G HN 0.783 nan 8.290 nan 0.000 0.553 299 G N 0.092 108.854 108.800 -0.064 0.000 2.756 299 G HA2 0.022 3.982 3.960 0.000 0.000 0.272 299 G HA3 0.022 3.982 3.960 0.000 0.000 0.272 299 G C -1.417 173.403 174.900 -0.134 0.000 1.128 299 G CA -0.132 44.950 45.100 -0.029 0.000 1.145 299 G HN 0.500 nan 8.290 nan 0.000 0.545 300 P HA -0.201 nan 4.420 nan 0.000 0.018 300 P C 0.937 178.160 177.300 -0.129 0.000 0.626 300 P CA 1.865 64.818 63.100 -0.245 0.000 1.030 300 P CB -0.270 31.299 31.700 -0.218 0.000 1.896 301 Q N -1.201 118.546 119.800 -0.090 0.000 2.534 301 Q HA 0.499 4.839 4.340 0.000 0.000 0.252 301 Q C 0.279 176.262 176.000 -0.028 0.000 0.850 301 Q CA 1.077 56.852 55.803 -0.046 0.000 0.974 301 Q CB 0.946 29.671 28.738 -0.021 0.000 1.205 301 Q HN 0.247 nan 8.270 nan 0.000 0.593 302 A N -0.467 122.351 122.820 -0.003 0.000 2.566 302 A HA 0.462 4.782 4.320 0.000 0.000 0.297 302 A C -1.607 176.064 177.584 0.146 0.000 1.059 302 A CA -0.631 51.437 52.037 0.051 0.000 0.691 302 A CB 0.409 19.443 19.000 0.057 0.000 1.282 302 A HN 0.258 nan 8.150 nan 0.000 0.401 303 F N 2.071 122.012 119.950 -0.016 0.000 2.543 303 F HA 0.217 4.744 4.527 0.000 0.000 0.375 303 F C 1.500 177.319 175.800 0.032 0.000 1.075 303 F CA 0.277 58.273 58.000 -0.005 0.000 1.225 303 F CB 0.938 39.944 39.000 0.011 0.000 1.099 303 F HN 0.698 nan 8.300 nan 0.000 0.561 304 T N 4.064 118.706 114.554 0.147 0.000 2.932 304 T HA 0.072 4.422 4.350 0.000 0.000 0.312 304 T C 0.235 174.952 174.700 0.027 0.000 1.071 304 T CA -0.695 61.456 62.100 0.085 0.000 1.128 304 T CB 0.407 69.359 68.868 0.140 0.000 0.984 304 T HN 0.710 nan 8.240 nan 0.000 0.549 305 S N 4.108 119.860 115.700 0.087 0.000 2.600 305 S HA 0.220 4.690 4.470 0.000 0.000 0.265 305 S C 0.405 175.074 174.600 0.115 0.000 1.325 305 S CA -0.859 57.385 58.200 0.073 0.000 1.002 305 S CB 0.340 63.577 63.200 0.063 0.000 0.921 305 S HN 0.748 nan 8.310 nan 0.000 0.554 306 N N 1.377 120.101 118.700 0.040 0.000 3.178 306 N HA 0.317 5.057 4.740 0.000 0.000 0.300 306 N C -0.888 174.565 175.510 -0.095 0.000 1.242 306 N CA 0.259 53.263 53.050 -0.077 0.000 1.192 306 N CB -0.728 37.632 38.487 -0.211 0.000 1.463 306 N HN 0.565 nan 8.380 nan 0.000 0.539 307 I N 0.717 121.307 120.570 0.032 0.000 2.656 307 I HA 0.381 4.551 4.170 0.000 0.000 0.292 307 I C -0.626 175.575 176.117 0.139 0.000 1.144 307 I CA -0.493 60.837 61.300 0.050 0.000 1.038 307 I CB 2.448 40.485 38.000 0.061 0.000 1.244 307 I HN -0.014 nan 8.210 nan 0.000 0.420 308 M N 5.866 125.539 119.600 0.122 0.000 2.277 308 M HA 0.277 4.757 4.480 0.000 0.000 0.282 308 M C -1.515 174.905 176.300 0.199 0.000 1.074 308 M CA -0.088 55.294 55.300 0.136 0.000 0.954 308 M CB 1.597 34.340 32.600 0.237 0.000 1.672 308 M HN 0.713 nan 8.290 nan 0.000 0.471 309 W N 3.817 125.203 121.300 0.144 0.000 5.121 309 W HA -0.213 4.447 4.660 0.000 0.000 0.372 309 W C 1.097 177.665 176.519 0.082 0.000 1.394 309 W CA 1.069 58.472 57.345 0.097 0.000 0.885 309 W CB -2.043 27.477 29.460 0.100 0.000 2.520 309 W HN 1.177 nan 8.180 nan 0.000 1.455 310 G N -1.461 107.468 108.800 0.214 0.000 2.245 310 G HA2 -0.350 3.610 3.960 0.000 0.000 0.264 310 G HA3 -0.350 3.610 3.960 0.000 0.000 0.264 310 G C 0.173 175.158 174.900 0.141 0.000 0.985 310 G CA 0.357 45.551 45.100 0.156 0.000 0.625 310 G HN 0.373 nan 8.290 nan 0.000 0.536 311 L N 1.327 122.654 121.223 0.174 0.000 2.309 311 L HA 0.454 4.794 4.340 0.000 0.000 0.282 311 L C -2.147 174.775 176.870 0.086 0.000 1.036 311 L CA -2.291 52.633 54.840 0.139 0.000 0.806 311 L CB 1.701 43.867 42.059 0.179 0.000 1.220 311 L HN -0.149 nan 8.230 nan 0.000 0.429 312 P HA 0.043 nan 4.420 nan 0.000 0.268 312 P C -0.747 176.506 177.300 -0.079 0.000 1.204 312 P CA -0.118 62.969 63.100 -0.023 0.000 0.768 312 P CB 0.774 32.459 31.700 -0.025 0.000 0.842 313 V N 4.523 124.320 119.914 -0.195 0.000 2.539 313 V HA 0.284 4.404 4.120 0.000 0.000 0.292 313 V C 0.245 176.114 176.094 -0.376 0.000 1.045 313 V CA -0.428 61.659 62.300 -0.354 0.000 0.945 313 V CB 1.876 33.241 31.823 -0.764 0.000 0.993 313 V HN 0.199 nan 8.190 nan 0.000 0.464 314 V N 6.321 126.036 119.914 -0.332 0.000 2.325 314 V HA 0.368 4.488 4.120 0.000 0.000 0.280 314 V C -2.640 173.290 176.094 -0.273 0.000 1.016 314 V CA -1.507 60.624 62.300 -0.281 0.000 0.818 314 V CB 1.563 33.245 31.823 -0.235 0.000 1.019 314 V HN 0.790 nan 8.190 nan 0.000 0.434 315 P HA 0.493 nan 4.420 nan 0.000 0.298 315 P C -0.508 176.733 177.300 -0.099 0.000 1.365 315 P CA -0.172 62.810 63.100 -0.197 0.000 0.835 315 P CB 1.174 32.726 31.700 -0.248 0.000 0.948 316 T N -0.746 113.769 114.554 -0.065 0.000 2.912 316 T HA 0.371 4.721 4.350 0.000 0.000 0.299 316 T C 0.703 175.391 174.700 -0.020 0.000 1.052 316 T CA -0.970 61.105 62.100 -0.043 0.000 0.996 316 T CB 1.777 70.608 68.868 -0.063 0.000 1.070 316 T HN 0.062 nan 8.240 nan 0.000 0.465 317 K N 0.832 121.228 120.400 -0.007 0.000 2.442 317 K HA 0.044 4.364 4.320 0.000 0.000 0.198 317 K C 2.258 178.850 176.600 -0.014 0.000 1.042 317 K CA 0.825 57.111 56.287 -0.000 0.000 0.958 317 K CB -0.297 32.208 32.500 0.009 0.000 0.766 317 K HN 0.727 nan 8.250 nan 0.000 0.474 318 A N 1.236 124.039 122.820 -0.029 0.000 1.933 318 A HA -0.155 4.165 4.320 0.000 0.000 0.218 318 A C 1.362 178.925 177.584 -0.035 0.000 1.175 318 A CA 0.855 52.868 52.037 -0.040 0.000 0.628 318 A CB -0.171 18.796 19.000 -0.055 0.000 0.814 318 A HN 0.238 nan 8.150 nan 0.000 0.444 319 Q N 0.072 119.853 119.800 -0.032 0.000 2.314 319 Q HA 0.548 4.888 4.340 0.000 0.000 0.258 319 Q C -0.015 175.975 176.000 -0.016 0.000 0.954 319 Q CA 0.367 56.154 55.803 -0.027 0.000 0.890 319 Q CB 0.811 29.535 28.738 -0.024 0.000 1.210 319 Q HN 0.484 nan 8.270 nan 0.000 0.410 320 A N 3.123 125.931 122.820 -0.020 0.000 2.386 320 A HA 0.567 4.887 4.320 0.000 0.000 0.246 320 A C -0.306 177.271 177.584 -0.011 0.000 1.089 320 A CA 0.102 52.130 52.037 -0.015 0.000 0.790 320 A CB -0.081 18.908 19.000 -0.020 0.000 1.042 320 A HN 0.938 nan 8.150 nan 0.000 0.497 321 A N 0.043 122.863 122.820 -0.000 0.000 2.404 321 A HA 0.527 4.848 4.320 0.000 0.000 0.273 321 A C 1.450 179.031 177.584 -0.006 0.000 1.144 321 A CA 0.617 52.660 52.037 0.010 0.000 0.806 321 A CB -0.827 18.188 19.000 0.026 0.000 1.080 321 A HN 2.694 nan 8.150 nan 0.000 0.509 322 G N 2.343 111.120 108.800 -0.039 0.000 2.258 322 G HA2 -0.214 3.746 3.960 0.000 0.000 0.233 322 G HA3 -0.214 3.746 3.960 0.000 0.000 0.233 322 G C 0.548 175.315 174.900 -0.221 0.000 1.006 322 G CA 0.374 45.418 45.100 -0.095 0.000 0.620 322 G HN 1.093 nan 8.290 nan 0.000 0.511 323 T N 1.487 115.970 114.554 -0.119 0.000 2.913 323 T HA 0.626 4.976 4.350 0.000 0.000 0.287 323 T C -0.293 174.384 174.700 -0.039 0.000 1.008 323 T CA 0.765 62.815 62.100 -0.082 0.000 1.067 323 T CB 1.069 69.896 68.868 -0.067 0.000 0.996 323 T HN 1.128 nan 8.240 nan 0.000 0.513 324 F N -1.249 118.543 119.950 -0.263 0.000 2.641 324 F HA 0.726 5.253 4.527 0.000 0.000 0.308 324 F C -0.950 174.827 175.800 -0.039 0.000 1.105 324 F CA -0.969 56.927 58.000 -0.173 0.000 0.964 324 F CB 1.354 40.205 39.000 -0.249 0.000 1.294 324 F HN 0.391 nan 8.300 nan 0.000 0.442 325 T N 2.669 117.235 114.554 0.019 0.000 2.886 325 T HA 0.714 5.064 4.350 0.000 0.000 0.292 325 T C -1.304 173.566 174.700 0.283 0.000 1.012 325 T CA -0.705 61.416 62.100 0.035 0.000 0.982 325 T CB 1.972 70.908 68.868 0.113 0.000 1.018 325 T HN 0.643 nan 8.240 nan 0.000 0.451 326 V N 1.395 121.448 119.914 0.233 0.000 2.841 326 V HA 1.010 5.130 4.120 0.000 0.000 0.310 326 V C 0.307 176.365 176.094 -0.060 0.000 1.090 326 V CA -0.404 62.063 62.300 0.278 0.000 0.930 326 V CB 1.935 33.916 31.823 0.263 0.000 1.014 326 V HN 1.262 nan 8.190 nan 0.000 0.425 327 G N 1.845 110.486 108.800 -0.265 0.000 2.317 327 G HA2 0.490 4.450 3.960 0.000 0.000 0.293 327 G HA3 0.490 4.450 3.960 0.000 0.000 0.293 327 G C -0.232 174.337 174.900 -0.552 0.000 1.287 327 G CA -0.011 44.740 45.100 -0.581 0.000 0.850 327 G HN 1.148 nan 8.290 nan 0.000 0.515 328 G N -0.185 108.365 108.800 -0.418 0.000 4.198 328 G HA2 0.476 4.436 3.960 0.000 0.000 0.282 328 G HA3 0.476 4.436 3.960 0.000 0.000 0.282 328 G C 0.942 175.747 174.900 -0.159 0.000 1.262 328 G CA -0.141 44.869 45.100 -0.150 0.000 1.473 328 G HN 0.411 nan 8.290 nan 0.000 0.624 329 F N 1.478 121.414 119.950 -0.024 0.000 2.082 329 F HA -0.281 4.246 4.527 0.000 0.000 0.298 329 F C 2.530 178.286 175.800 -0.072 0.000 1.091 329 F CA 1.645 59.615 58.000 -0.051 0.000 1.230 329 F CB -0.135 38.839 39.000 -0.044 0.000 0.983 329 F HN 0.444 nan 8.300 nan 0.000 0.485 330 D N -0.471 120.022 120.400 0.155 0.000 2.400 330 D HA -0.187 4.453 4.640 0.000 0.000 0.242 330 D C 1.442 177.752 176.300 0.016 0.000 1.077 330 D CA 0.959 54.993 54.000 0.057 0.000 0.943 330 D CB -0.196 40.641 40.800 0.062 0.000 0.882 330 D HN 0.545 nan 8.370 nan 0.000 0.529 331 M N -1.660 117.933 119.600 -0.012 0.000 1.893 331 M HA 0.238 4.718 4.480 0.000 0.000 0.389 331 M C 1.104 177.340 176.300 -0.107 0.000 0.807 331 M CA 0.262 55.550 55.300 -0.020 0.000 1.178 331 M CB 0.620 33.252 32.600 0.054 0.000 2.351 331 M HN -0.028 nan 8.290 nan 0.000 0.819 332 A N 0.179 122.896 122.820 -0.170 0.000 2.072 332 A HA 0.425 4.745 4.320 0.000 0.000 0.216 332 A C 0.715 178.153 177.584 -0.244 0.000 1.156 332 A CA 0.827 52.731 52.037 -0.221 0.000 0.701 332 A CB 0.094 18.941 19.000 -0.255 0.000 0.816 332 A HN 0.381 nan 8.150 nan 0.000 0.458 333 S N -1.979 113.536 115.700 -0.309 0.000 2.638 333 S HA 0.610 5.080 4.470 0.000 0.000 0.274 333 S C -0.975 173.297 174.600 -0.547 0.000 1.157 333 S CA -0.647 57.244 58.200 -0.515 0.000 0.826 333 S CB 1.713 64.726 63.200 -0.311 0.000 1.139 333 S HN 0.471 nan 8.310 nan 0.000 0.474 334 Q N 1.006 120.430 119.800 -0.627 0.000 2.309 334 Q HA 0.613 4.953 4.340 0.000 0.000 0.273 334 Q C -2.131 173.653 176.000 -0.360 0.000 1.040 334 Q CA -0.565 54.949 55.803 -0.483 0.000 0.834 334 Q CB 1.698 30.130 28.738 -0.511 0.000 1.345 334 Q HN 0.502 nan 8.270 nan 0.000 0.414 335 V N 3.237 122.936 119.914 -0.360 0.000 2.407 335 V HA 0.438 4.558 4.120 0.000 0.000 0.278 335 V C -1.060 174.853 176.094 -0.302 0.000 1.037 335 V CA -0.288 61.888 62.300 -0.207 0.000 0.900 335 V CB 0.681 32.415 31.823 -0.147 0.000 0.983 335 V HN 0.668 nan 8.190 nan 0.000 0.459 336 W N 2.607 123.880 121.300 -0.045 0.000 2.417 336 W HA 0.492 5.152 4.660 0.000 0.000 0.315 336 W C -0.148 176.363 176.519 -0.012 0.000 1.045 336 W CA -0.628 56.708 57.345 -0.015 0.000 1.221 336 W CB 1.010 30.473 29.460 0.006 0.000 1.309 336 W HN 0.461 nan 8.180 nan 0.000 0.453 337 D N 3.022 123.523 120.400 0.168 0.000 2.317 337 D HA 0.117 4.757 4.640 0.000 0.000 0.234 337 D C 1.133 177.503 176.300 0.117 0.000 1.112 337 D CA -0.343 53.719 54.000 0.103 0.000 0.840 337 D CB 2.003 42.829 40.800 0.043 0.000 1.078 337 D HN 0.306 nan 8.370 nan 0.000 0.486 338 R N 2.939 123.496 120.500 0.094 0.000 2.090 338 R HA 0.158 4.498 4.340 0.000 0.000 0.219 338 R C 0.301 176.633 176.300 0.053 0.000 1.100 338 R CA 0.883 57.028 56.100 0.074 0.000 0.991 338 R CB 0.297 30.632 30.300 0.058 0.000 0.893 338 R HN 0.477 nan 8.270 nan 0.000 0.443 339 M N 1.321 120.948 119.600 0.044 0.000 2.267 339 M HA 0.303 4.783 4.480 0.000 0.000 0.289 339 M C -1.573 174.745 176.300 0.029 0.000 1.043 339 M CA -0.760 54.560 55.300 0.034 0.000 0.928 339 M CB 1.827 34.444 32.600 0.030 0.000 1.613 339 M HN 0.059 nan 8.290 nan 0.000 0.450 340 D N 2.778 123.192 120.400 0.025 0.000 2.361 340 D HA 0.225 4.865 4.640 0.000 0.000 0.239 340 D C -0.036 176.276 176.300 0.020 0.000 1.200 340 D CA 0.114 54.125 54.000 0.019 0.000 0.915 340 D CB 0.950 41.759 40.800 0.016 0.000 1.170 340 D HN 0.762 nan 8.370 nan 0.000 0.444 341 A N 1.309 124.140 122.820 0.017 0.000 2.473 341 A HA 0.320 4.640 4.320 0.000 0.000 0.282 341 A C 0.116 177.717 177.584 0.028 0.000 1.163 341 A CA 0.211 52.261 52.037 0.023 0.000 0.827 341 A CB -0.238 18.773 19.000 0.018 0.000 1.098 341 A HN 0.379 nan 8.150 nan 0.000 0.515 342 T N 1.755 116.330 114.554 0.034 0.000 2.887 342 T HA 0.553 4.903 4.350 0.000 0.000 0.288 342 T C -0.557 174.168 174.700 0.043 0.000 1.021 342 T CA -0.438 61.682 62.100 0.034 0.000 1.000 342 T CB 1.706 70.591 68.868 0.029 0.000 1.034 342 T HN 0.373 nan 8.240 nan 0.000 0.467 343 V N 2.733 122.670 119.914 0.038 0.000 2.407 343 V HA 0.436 4.556 4.120 0.000 0.000 0.291 343 V C -0.205 175.910 176.094 0.035 0.000 1.018 343 V CA -0.733 61.592 62.300 0.042 0.000 0.842 343 V CB 1.430 33.275 31.823 0.037 0.000 0.996 343 V HN 0.838 nan 8.190 nan 0.000 0.426 344 E N 2.980 123.203 120.200 0.038 0.000 2.207 344 E HA 0.704 5.054 4.350 0.000 0.000 0.270 344 E C -1.380 175.240 176.600 0.032 0.000 0.927 344 E CA -0.757 55.661 56.400 0.029 0.000 0.799 344 E CB 2.881 32.595 29.700 0.023 0.000 1.172 344 E HN 0.431 nan 8.360 nan 0.000 0.404 345 V N 1.726 121.656 119.914 0.027 0.000 2.495 345 V HA 0.378 4.498 4.120 0.000 0.000 0.298 345 V C -0.374 175.732 176.094 0.021 0.000 1.031 345 V CA -0.559 61.759 62.300 0.030 0.000 0.871 345 V CB 1.708 33.550 31.823 0.033 0.000 0.988 345 V HN 0.576 nan 8.190 nan 0.000 0.432 346 S N 3.894 119.606 115.700 0.020 0.000 2.502 346 S HA 0.514 4.984 4.470 0.000 0.000 0.304 346 S C 0.431 175.045 174.600 0.022 0.000 1.097 346 S CA -0.666 57.538 58.200 0.007 0.000 1.045 346 S CB 1.559 64.749 63.200 -0.016 0.000 1.019 346 S HN 0.802 nan 8.310 nan 0.000 0.481 347 R N 2.627 123.144 120.500 0.027 0.000 2.335 347 R HA 0.274 4.614 4.340 0.000 0.000 0.210 347 R C 0.477 176.825 176.300 0.080 0.000 0.892 347 R CA 0.435 56.575 56.100 0.067 0.000 1.048 347 R CB 0.175 30.527 30.300 0.086 0.000 1.067 347 R HN 0.717 nan 8.270 nan 0.000 0.524 348 E N 0.488 120.691 120.200 0.005 0.000 2.481 348 E HA -0.021 4.329 4.350 0.000 0.000 0.198 348 E C -0.670 175.917 176.600 -0.023 0.000 1.027 348 E CA -0.223 56.154 56.400 -0.038 0.000 0.900 348 E CB 0.324 29.938 29.700 -0.144 0.000 0.993 348 E HN 0.169 nan 8.360 nan 0.000 0.482 349 D N 2.299 122.687 120.400 -0.021 0.000 2.502 349 D HA -0.114 4.526 4.640 0.000 0.000 0.249 349 D C 0.912 177.190 176.300 -0.037 0.000 1.188 349 D CA 0.521 54.490 54.000 -0.052 0.000 0.890 349 D CB 0.330 41.081 40.800 -0.083 0.000 1.140 349 D HN 0.195 nan 8.370 nan 0.000 0.505 350 R N 2.785 123.258 120.500 -0.046 0.000 3.731 350 R HA -0.349 3.991 4.340 0.000 0.000 0.488 350 R C 0.372 176.682 176.300 0.017 0.000 0.241 350 R CA 1.829 57.913 56.100 -0.027 0.000 1.531 350 R CB -1.741 28.528 30.300 -0.051 0.000 0.923 350 R HN 0.561 nan 8.270 nan 0.000 0.596 351 D N 0.836 121.250 120.400 0.023 0.000 2.370 351 D HA 0.094 4.734 4.640 0.000 0.000 0.230 351 D C 0.441 176.782 176.300 0.070 0.000 1.143 351 D CA 0.103 54.135 54.000 0.053 0.000 0.834 351 D CB -0.225 40.596 40.800 0.035 0.000 0.944 351 D HN 0.411 nan 8.370 nan 0.000 0.504 352 N N -0.176 118.570 118.700 0.077 0.000 2.381 352 N HA -0.044 4.696 4.740 0.000 0.000 0.182 352 N C 0.787 176.384 175.510 0.145 0.000 1.025 352 N CA 0.364 53.467 53.050 0.089 0.000 0.888 352 N CB -0.334 38.197 38.487 0.073 0.000 0.965 352 N HN 0.206 nan 8.380 nan 0.000 0.438 353 F N 0.506 120.454 119.950 -0.004 0.000 2.187 353 F HA 0.013 4.540 4.527 0.000 0.000 0.295 353 F C 1.853 177.653 175.800 0.001 0.000 1.091 353 F CA 0.742 58.740 58.000 -0.002 0.000 1.308 353 F CB -0.277 38.720 39.000 -0.005 0.000 1.030 353 F HN -0.186 nan 8.300 nan 0.000 0.487 354 V N -0.082 119.834 119.914 0.003 0.000 2.719 354 V HA -0.159 3.961 4.120 0.000 0.000 0.252 354 V C 1.797 177.846 176.094 -0.076 0.000 1.065 354 V CA 1.479 63.725 62.300 -0.091 0.000 1.086 354 V CB -0.587 31.233 31.823 -0.005 0.000 0.700 354 V HN 0.186 nan 8.190 nan 0.000 0.467 355 K N 0.002 120.386 120.400 -0.027 0.000 2.387 355 K HA 0.182 4.502 4.320 0.000 0.000 0.198 355 K C 0.092 176.679 176.600 -0.022 0.000 1.022 355 K CA -0.148 56.129 56.287 -0.017 0.000 1.128 355 K CB 0.051 32.558 32.500 0.012 0.000 0.853 355 K HN 0.365 nan 8.250 nan 0.000 0.523 356 N N 1.417 120.087 118.700 -0.049 0.000 2.714 356 N HA -0.209 4.531 4.740 0.000 0.000 0.253 356 N C -0.570 174.944 175.510 0.007 0.000 1.024 356 N CA 0.893 53.919 53.050 -0.040 0.000 0.726 356 N CB -0.585 37.870 38.487 -0.053 0.000 0.908 356 N HN 0.208 nan 8.380 nan 0.000 0.542 357 M N 0.376 119.996 119.600 0.033 0.000 2.758 357 M HA 0.754 5.234 4.480 0.000 0.000 0.281 357 M C -0.899 175.442 176.300 0.067 0.000 1.082 357 M CA -0.687 54.644 55.300 0.052 0.000 0.866 357 M CB 1.429 34.065 32.600 0.061 0.000 1.662 357 M HN 0.201 nan 8.290 nan 0.000 0.515 358 L N -0.025 121.242 121.223 0.074 0.000 2.847 358 L HA 0.439 4.779 4.340 0.000 0.000 0.261 358 L C -1.675 175.247 176.870 0.087 0.000 0.926 358 L CA -0.117 54.767 54.840 0.074 0.000 1.010 358 L CB 1.847 43.945 42.059 0.065 0.000 1.538 358 L HN 0.668 nan 8.230 nan 0.000 0.465 359 T N 5.692 120.295 114.554 0.081 0.000 2.837 359 T HA 0.624 4.974 4.350 0.000 0.000 0.285 359 T C -0.234 174.526 174.700 0.100 0.000 0.984 359 T CA -0.165 62.005 62.100 0.116 0.000 1.049 359 T CB 1.221 70.124 68.868 0.058 0.000 0.947 359 T HN 0.366 nan 8.240 nan 0.000 0.472 360 I N 3.672 124.322 120.570 0.134 0.000 2.418 360 I HA 0.405 4.575 4.170 0.000 0.000 0.287 360 I C -0.849 175.340 176.117 0.120 0.000 1.008 360 I CA -0.914 60.441 61.300 0.092 0.000 1.104 360 I CB 1.615 39.647 38.000 0.054 0.000 1.264 360 I HN 0.310 nan 8.210 nan 0.000 0.438 361 L N 7.114 128.398 121.223 0.101 0.000 2.334 361 L HA 0.632 4.972 4.340 0.000 0.000 0.272 361 L C -0.912 176.019 176.870 0.101 0.000 1.020 361 L CA -0.148 54.769 54.840 0.128 0.000 0.812 361 L CB 1.785 43.905 42.059 0.102 0.000 1.264 361 L HN 0.765 nan 8.230 nan 0.000 0.439 362 C N 5.340 124.727 119.300 0.145 0.000 2.949 362 C HA 0.571 5.031 4.460 0.000 0.000 0.306 362 C C -0.459 174.632 174.990 0.168 0.000 1.045 362 C CA -0.419 58.689 59.018 0.150 0.000 1.414 362 C CB -0.451 27.399 27.740 0.182 0.000 1.854 362 C HN 0.966 nan 8.230 nan 0.000 0.487 363 E N 3.148 123.411 120.200 0.105 0.000 2.243 363 E HA 0.794 5.144 4.350 0.000 0.000 0.260 363 E C -0.900 175.729 176.600 0.049 0.000 0.985 363 E CA -0.590 55.858 56.400 0.079 0.000 0.858 363 E CB 2.146 31.887 29.700 0.068 0.000 1.210 363 E HN 0.685 nan 8.360 nan 0.000 0.411 364 E N 0.334 120.555 120.200 0.034 0.000 2.400 364 E HA 0.243 4.593 4.350 0.000 0.000 0.285 364 E C -1.552 175.061 176.600 0.021 0.000 1.005 364 E CA -0.710 55.704 56.400 0.023 0.000 0.816 364 E CB 1.700 31.406 29.700 0.009 0.000 1.220 364 E HN 0.528 nan 8.360 nan 0.000 0.426 365 R N 3.693 124.208 120.500 0.025 0.000 2.393 365 R HA 0.541 4.881 4.340 0.000 0.000 0.315 365 R C -0.487 175.836 176.300 0.038 0.000 0.952 365 R CA -0.584 55.534 56.100 0.030 0.000 0.842 365 R CB 1.236 31.556 30.300 0.032 0.000 1.163 365 R HN 0.380 nan 8.270 nan 0.000 0.450 366 L N 1.075 122.321 121.223 0.037 0.000 2.260 366 L HA 0.906 5.246 4.340 0.000 0.000 0.265 366 L C -0.455 176.456 176.870 0.068 0.000 1.015 366 L CA -1.174 53.696 54.840 0.050 0.000 0.826 366 L CB 2.105 44.180 42.059 0.027 0.000 1.373 366 L HN 0.717 nan 8.230 nan 0.000 0.450 367 A N 1.759 124.638 122.820 0.098 0.000 2.512 367 A HA 0.524 4.844 4.320 0.000 0.000 0.290 367 A C -1.834 175.840 177.584 0.150 0.000 1.041 367 A CA -0.332 51.775 52.037 0.116 0.000 0.911 367 A CB 1.058 20.136 19.000 0.129 0.000 1.407 367 A HN 0.405 nan 8.150 nan 0.000 0.398 368 L N 2.698 123.965 121.223 0.074 0.000 2.282 368 L HA 0.850 5.190 4.340 0.000 0.000 0.288 368 L C 0.247 177.087 176.870 -0.051 0.000 1.033 368 L CA 0.056 54.886 54.840 -0.017 0.000 0.807 368 L CB 1.258 43.273 42.059 -0.074 0.000 1.209 368 L HN 1.053 nan 8.230 nan 0.000 0.423 369 A N 4.262 127.018 122.820 -0.106 0.000 2.330 369 A HA 0.607 4.927 4.320 0.000 0.000 0.327 369 A C -0.941 176.359 177.584 -0.473 0.000 1.155 369 A CA -0.516 51.477 52.037 -0.072 0.000 0.803 369 A CB 0.470 19.592 19.000 0.203 0.000 1.208 369 A HN 0.774 nan 8.150 nan 0.000 0.477 370 H N 3.324 122.396 119.070 0.003 0.000 2.697 370 H HA 0.212 4.768 4.556 0.000 0.000 0.270 370 H C -0.037 175.296 175.328 0.009 0.000 1.188 370 H CA -0.019 55.992 56.048 -0.062 0.000 1.322 370 H CB 0.284 30.061 29.762 0.024 0.000 1.405 370 H HN 0.870 nan 8.280 nan 0.000 0.502 371 Y N 1.621 121.810 120.300 -0.186 0.000 2.092 371 Y HA -0.045 4.505 4.550 0.000 0.000 0.282 371 Y C 1.001 176.824 175.900 -0.128 0.000 1.126 371 Y CA 0.399 58.327 58.100 -0.286 0.000 1.111 371 Y CB 0.386 38.672 38.460 -0.290 0.000 0.987 371 Y HN 0.043 nan 8.280 nan 0.000 0.489 372 R N 0.734 121.242 120.500 0.014 0.000 2.335 372 R HA 0.191 4.531 4.340 0.000 0.000 0.302 372 R C -2.460 173.782 176.300 -0.097 0.000 1.147 372 R CA -1.547 54.500 56.100 -0.089 0.000 1.111 372 R CB 0.905 31.037 30.300 -0.280 0.000 1.122 372 R HN 0.105 nan 8.270 nan 0.000 0.557 373 P HA -0.067 nan 4.420 nan 0.000 0.223 373 P C 0.753 177.994 177.300 -0.100 0.000 1.151 373 P CA 1.032 64.086 63.100 -0.075 0.000 0.787 373 P CB 0.421 32.090 31.700 -0.051 0.000 0.788 374 T N -0.982 113.518 114.554 -0.089 0.000 3.035 374 T HA -0.011 4.339 4.350 0.000 0.000 0.268 374 T C 1.594 176.228 174.700 -0.111 0.000 1.109 374 T CA 1.184 63.234 62.100 -0.085 0.000 1.119 374 T CB -0.475 68.360 68.868 -0.055 0.000 0.900 374 T HN 0.068 nan 8.240 nan 0.000 0.503 375 A N 0.774 123.498 122.820 -0.160 0.000 2.370 375 A HA 0.493 4.813 4.320 0.000 0.000 0.238 375 A C 0.475 177.911 177.584 -0.247 0.000 1.289 375 A CA -0.155 51.767 52.037 -0.192 0.000 0.885 375 A CB -0.315 18.513 19.000 -0.287 0.000 0.961 375 A HN 0.493 nan 8.150 nan 0.000 0.499 376 I N -0.122 120.319 120.570 -0.215 0.000 2.619 376 I HA 0.490 4.660 4.170 0.000 0.000 0.292 376 I C -1.160 174.865 176.117 -0.154 0.000 1.100 376 I CA -0.697 60.452 61.300 -0.250 0.000 1.043 376 I CB 2.268 40.124 38.000 -0.240 0.000 1.239 376 I HN -0.012 nan 8.210 nan 0.000 0.420 377 I N 5.165 125.658 120.570 -0.128 0.000 2.647 377 I HA 0.478 4.648 4.170 0.000 0.000 0.295 377 I C -0.620 175.383 176.117 -0.191 0.000 1.078 377 I CA -0.552 60.692 61.300 -0.093 0.000 1.048 377 I CB 2.376 40.380 38.000 0.007 0.000 1.239 377 I HN 0.477 nan 8.210 nan 0.000 0.421 378 K N 3.407 123.661 120.400 -0.244 0.000 2.469 378 K HA 0.876 5.196 4.320 0.000 0.000 0.254 378 K C -1.009 175.317 176.600 -0.456 0.000 0.939 378 K CA -0.501 55.527 56.287 -0.432 0.000 0.812 378 K CB 2.648 35.004 32.500 -0.240 0.000 1.301 378 K HN 0.843 nan 8.250 nan 0.000 0.433 379 G N 0.500 108.837 108.800 -0.772 0.000 2.731 379 G HA2 0.516 4.476 3.960 0.000 0.000 0.309 379 G HA3 0.516 4.476 3.960 0.000 0.000 0.309 379 G C -1.518 173.437 174.900 0.091 0.000 1.273 379 G CA -0.481 44.491 45.100 -0.213 0.000 0.798 379 G HN 0.467 nan 8.290 nan 0.000 0.509 380 T N 0.406 115.179 114.554 0.365 0.000 2.952 380 T HA 0.440 4.790 4.350 0.000 0.000 0.305 380 T C -1.088 173.854 174.700 0.403 0.000 1.064 380 T CA -0.320 61.937 62.100 0.262 0.000 1.008 380 T CB 1.410 70.372 68.868 0.156 0.000 1.078 380 T HN 0.321 nan 8.240 nan 0.000 0.459 381 F N 2.326 122.339 119.950 0.106 0.000 2.451 381 F HA 0.281 4.808 4.527 0.000 0.000 0.356 381 F C 1.291 177.110 175.800 0.032 0.000 1.178 381 F CA -0.806 57.199 58.000 0.009 0.000 1.210 381 F CB 0.567 39.543 39.000 -0.039 0.000 1.504 381 F HN 0.431 nan 8.300 nan 0.000 0.598 382 S N 3.442 119.272 115.700 0.217 0.000 2.443 382 S HA 0.362 4.832 4.470 0.000 0.000 0.284 382 S C -0.149 174.507 174.600 0.093 0.000 1.206 382 S CA -0.193 58.088 58.200 0.135 0.000 1.074 382 S CB -0.173 63.095 63.200 0.114 0.000 0.963 382 S HN 0.769 nan 8.310 nan 0.000 0.501 383 S N 0.000 115.751 115.700 0.085 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.233 58.200 0.055 0.000 1.107 383 S CB 0.000 63.222 63.200 0.037 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517