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_A 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 3.361 124.583 121.223 -0.002 0.000 2.490 105 L HA 0.655 4.995 4.340 0.000 0.000 0.261 105 L C 0.375 177.243 176.870 -0.002 0.000 1.232 105 L CA 0.297 55.136 54.840 -0.002 0.000 0.892 105 L CB 0.651 42.709 42.059 -0.002 0.000 1.085 105 L HN 0.781 nan 8.230 nan 0.000 0.491 106 G N 0.304 109.102 108.800 -0.002 0.000 2.509 106 G HA2 0.418 4.378 3.960 0.000 0.000 0.269 106 G HA3 0.418 4.378 3.960 0.000 0.000 0.269 106 G C 0.253 175.152 174.900 -0.003 0.000 1.416 106 G CA 0.089 45.187 45.100 -0.003 0.000 1.052 106 G HN 0.391 nan 8.290 nan 0.000 0.542 107 S N 0.151 115.849 115.700 -0.003 0.000 2.559 107 S HA 0.139 4.609 4.470 0.000 0.000 0.226 107 S C 0.429 175.027 174.600 -0.003 0.000 1.000 107 S CA -0.321 57.877 58.200 -0.003 0.000 0.948 107 S CB -0.082 63.116 63.200 -0.004 0.000 0.870 107 S HN 0.734 nan 8.310 nan 0.000 0.497 108 D N 1.576 121.974 120.400 -0.003 0.000 2.393 108 D HA 0.297 4.937 4.640 0.000 0.000 0.246 108 D C 1.435 177.733 176.300 -0.003 0.000 1.275 108 D CA -0.025 53.973 54.000 -0.003 0.000 0.979 108 D CB 0.635 41.433 40.800 -0.003 0.000 1.101 108 D HN 0.042 nan 8.370 nan 0.000 0.505 109 A N 0.330 123.148 122.820 -0.003 0.000 1.883 109 A HA -0.239 4.081 4.320 0.000 0.000 0.217 109 A C 1.734 179.316 177.584 -0.003 0.000 1.186 109 A CA 1.858 53.893 52.037 -0.003 0.000 0.624 109 A CB -0.654 18.345 19.000 -0.003 0.000 0.822 109 A HN 0.626 nan 8.150 nan 0.000 0.444 110 D N 0.003 120.402 120.400 -0.003 0.000 2.133 110 D HA -0.068 4.572 4.640 0.000 0.000 0.195 110 D C 1.471 177.770 176.300 -0.002 0.000 0.997 110 D CA 1.404 55.403 54.000 -0.002 0.000 0.840 110 D CB -0.138 40.661 40.800 -0.002 0.000 0.947 110 D HN 0.408 nan 8.370 nan 0.000 0.452 111 S N -0.501 115.198 115.700 -0.003 0.000 2.414 111 S HA 0.440 4.910 4.470 0.000 0.000 0.267 111 S C 0.918 175.517 174.600 -0.003 0.000 1.165 111 S CA -0.201 57.998 58.200 -0.003 0.000 1.028 111 S CB 0.830 64.028 63.200 -0.003 0.000 1.154 111 S HN 0.178 nan 8.310 nan 0.000 0.472 112 A N 0.567 123.385 122.820 -0.003 0.000 2.503 112 A HA 0.400 4.720 4.320 0.000 0.000 0.263 112 A C 1.474 179.056 177.584 -0.003 0.000 1.360 112 A CA 0.279 52.315 52.037 -0.003 0.000 0.969 112 A CB -1.310 17.688 19.000 -0.003 0.000 1.000 112 A HN 0.742 nan 8.150 nan 0.000 0.530 113 G N -0.791 108.007 108.800 -0.003 0.000 2.534 113 G HA2 -0.057 3.903 3.960 0.000 0.000 0.217 113 G HA3 -0.057 3.903 3.960 0.000 0.000 0.217 113 G C 1.447 176.345 174.900 -0.004 0.000 1.128 113 G CA 1.009 46.107 45.100 -0.004 0.000 0.784 113 G HN 0.509 nan 8.290 nan 0.000 0.542 114 S N 0.453 116.151 115.700 -0.004 0.000 2.419 114 S HA -0.032 4.438 4.470 0.000 0.000 0.233 114 S C 2.106 176.704 174.600 -0.004 0.000 1.016 114 S CA 0.504 58.702 58.200 -0.004 0.000 0.974 114 S CB -0.114 63.084 63.200 -0.004 0.000 0.786 114 S HN 0.295 nan 8.310 nan 0.000 0.492 115 L N 0.748 121.969 121.223 -0.004 0.000 2.275 115 L HA 0.113 4.453 4.340 0.000 0.000 0.215 115 L C 0.431 177.299 176.870 -0.004 0.000 1.119 115 L CA 0.826 55.663 54.840 -0.004 0.000 0.790 115 L CB -0.252 41.805 42.059 -0.004 0.000 0.919 115 L HN 0.239 nan 8.230 nan 0.000 0.443 116 I N 0.115 120.683 120.570 -0.004 0.000 2.325 116 I HA 0.101 4.271 4.170 0.000 0.000 0.291 116 I C 0.080 176.194 176.117 -0.006 0.000 1.019 116 I CA -0.105 61.192 61.300 -0.005 0.000 1.302 116 I CB 0.734 38.731 38.000 -0.005 0.000 1.401 116 I HN 0.043 nan 8.210 nan 0.000 0.485 117 Q N 7.188 126.984 119.800 -0.006 0.000 2.347 117 Q HA 0.410 4.750 4.340 0.000 0.000 0.262 117 Q C -2.187 173.808 176.000 -0.007 0.000 0.980 117 Q CA -1.700 54.099 55.803 -0.007 0.000 0.867 117 Q CB 1.864 30.598 28.738 -0.007 0.000 1.242 117 Q HN 0.399 nan 8.270 nan 0.000 0.453 118 P HA -0.015 nan 4.420 nan 0.000 0.265 118 P C -0.320 176.974 177.300 -0.010 0.000 1.187 118 P CA 0.288 63.383 63.100 -0.009 0.000 0.766 118 P CB 0.439 32.134 31.700 -0.010 0.000 0.820 119 M N 3.034 122.628 119.600 -0.010 0.000 2.188 119 M HA 0.032 4.512 4.480 0.000 0.000 0.354 119 M C -0.013 176.280 176.300 -0.013 0.000 1.342 119 M CA -0.217 55.076 55.300 -0.010 0.000 1.117 119 M CB 0.398 32.992 32.600 -0.010 0.000 1.670 119 M HN 0.288 nan 8.290 nan 0.000 0.466 120 Q N 4.482 124.273 119.800 -0.014 0.000 2.314 120 Q HA 0.292 4.632 4.340 0.000 0.000 0.258 120 Q C -0.584 175.405 176.000 -0.018 0.000 0.954 120 Q CA 0.040 55.833 55.803 -0.017 0.000 0.890 120 Q CB 1.022 29.749 28.738 -0.018 0.000 1.210 120 Q HN 0.614 nan 8.270 nan 0.000 0.410 121 I N 4.879 125.437 120.570 -0.021 0.000 2.287 121 I HA 0.208 4.378 4.170 0.000 0.000 0.290 121 I C -1.921 174.180 176.117 -0.026 0.000 1.069 121 I CA -2.224 59.063 61.300 -0.022 0.000 1.237 121 I CB 0.148 38.135 38.000 -0.023 0.000 1.418 121 I HN 0.193 nan 8.210 nan 0.000 0.481 122 P HA 0.317 nan 4.420 nan 0.000 0.258 122 P C 0.354 177.636 177.300 -0.029 0.000 1.187 122 P CA 0.557 63.642 63.100 -0.025 0.000 0.767 122 P CB 0.382 32.071 31.700 -0.018 0.000 0.770 123 G N 2.117 110.892 108.800 -0.041 0.000 2.392 123 G HA2 0.049 4.009 3.960 0.000 0.000 0.677 123 G HA3 0.049 4.009 3.960 0.000 0.000 0.677 123 G C -1.719 173.136 174.900 -0.075 0.000 1.334 123 G CA -0.790 44.280 45.100 -0.049 0.000 0.961 123 G HN 0.664 nan 8.290 nan 0.000 0.616 124 I N -0.220 120.291 120.570 -0.098 0.000 2.740 124 I HA 0.750 4.920 4.170 0.000 0.000 0.303 124 I C -0.223 175.843 176.117 -0.086 0.000 1.044 124 I CA -1.806 59.408 61.300 -0.144 0.000 1.064 124 I CB 1.670 39.479 38.000 -0.318 0.000 1.249 124 I HN 0.514 nan 8.210 nan 0.000 0.433 125 I N 7.315 127.844 120.570 -0.070 0.000 2.306 125 I HA 0.284 4.454 4.170 0.000 0.000 0.288 125 I C -0.139 175.986 176.117 0.013 0.000 1.036 125 I CA -0.245 61.040 61.300 -0.024 0.000 1.221 125 I CB 1.018 39.006 38.000 -0.021 0.000 1.385 125 I HN 0.463 nan 8.210 nan 0.000 0.472 126 M N 6.820 126.446 119.600 0.044 0.000 2.249 126 M HA 0.360 4.840 4.480 0.000 0.000 0.351 126 M C -1.937 174.378 176.300 0.024 0.000 1.180 126 M CA -1.394 53.953 55.300 0.078 0.000 1.127 126 M CB 0.740 33.388 32.600 0.080 0.000 1.546 126 M HN 0.276 nan 8.290 nan 0.000 0.461 127 P HA 0.141 nan 4.420 nan 0.000 0.282 127 P C -0.189 177.101 177.300 -0.016 0.000 1.286 127 P CA -0.411 62.697 63.100 0.014 0.000 0.777 127 P CB 0.214 31.937 31.700 0.038 0.000 1.184 128 G N 0.445 109.243 108.800 -0.003 0.000 2.255 128 G HA2 0.166 4.126 3.960 0.000 0.000 0.267 128 G HA3 0.166 4.126 3.960 0.000 0.000 0.267 128 G C -0.462 174.416 174.900 -0.036 0.000 1.177 128 G CA -0.080 45.012 45.100 -0.013 0.000 1.027 128 G HN 0.361 nan 8.290 nan 0.000 0.437 129 L N 4.021 125.180 121.223 -0.107 0.000 2.385 129 L HA 0.247 4.587 4.340 0.000 0.000 0.285 129 L C 1.265 178.088 176.870 -0.078 0.000 1.125 129 L CA -0.558 54.138 54.840 -0.240 0.000 0.890 129 L CB 0.161 42.040 42.059 -0.300 0.000 1.251 129 L HN 0.576 nan 8.230 nan 0.000 0.445 130 R N 3.973 124.526 120.500 0.089 0.000 2.585 130 R HA 0.033 4.373 4.340 0.000 0.000 0.275 130 R C 0.022 176.389 176.300 0.112 0.000 1.018 130 R CA -0.160 56.020 56.100 0.133 0.000 1.072 130 R CB 0.363 30.780 30.300 0.196 0.000 0.953 130 R HN 0.633 nan 8.270 nan 0.000 0.419 131 R N 4.993 125.523 120.500 0.049 0.000 2.316 131 R HA 0.130 4.470 4.340 0.000 0.000 0.314 131 R C -0.366 175.951 176.300 0.028 0.000 1.069 131 R CA -0.317 55.799 56.100 0.026 0.000 0.959 131 R CB 0.395 30.694 30.300 -0.003 0.000 0.987 131 R HN 0.537 nan 8.270 nan 0.000 0.446 132 L N 4.769 126.013 121.223 0.035 0.000 2.416 132 L HA 0.245 4.585 4.340 0.000 0.000 0.272 132 L C 0.760 177.616 176.870 -0.024 0.000 1.161 132 L CA 0.147 54.995 54.840 0.013 0.000 0.845 132 L CB 1.170 43.245 42.059 0.026 0.000 1.119 132 L HN 0.902 nan 8.230 nan 0.000 0.464 133 T N -1.521 113.005 114.554 -0.046 0.000 2.589 133 T HA 0.545 4.895 4.350 0.000 0.000 0.261 133 T C 1.023 175.668 174.700 -0.093 0.000 0.936 133 T CA -0.346 61.708 62.100 -0.077 0.000 1.202 133 T CB 1.136 69.947 68.868 -0.096 0.000 1.576 133 T HN 0.463 nan 8.240 nan 0.000 0.464 134 I N 0.043 120.531 120.570 -0.136 0.000 4.687 134 I HA -0.442 3.728 4.170 0.000 0.000 0.047 134 I C 2.335 178.380 176.117 -0.120 0.000 0.625 134 I CA 2.527 63.737 61.300 -0.151 0.000 0.733 134 I CB -1.089 36.845 38.000 -0.109 0.000 0.682 134 I HN 0.914 nan 8.210 nan 0.000 0.158 135 R N 1.527 121.974 120.500 -0.089 0.000 2.193 135 R HA -0.113 4.227 4.340 0.000 0.000 0.229 135 R C 1.331 177.577 176.300 -0.090 0.000 1.110 135 R CA 2.117 58.167 56.100 -0.083 0.000 0.988 135 R CB -0.437 29.821 30.300 -0.070 0.000 0.871 135 R HN 0.545 nan 8.270 nan 0.000 0.458 136 D N 0.920 121.267 120.400 -0.089 0.000 2.277 136 D HA -0.015 4.625 4.640 0.000 0.000 0.208 136 D C 1.855 178.100 176.300 -0.092 0.000 0.962 136 D CA 0.815 54.765 54.000 -0.084 0.000 0.865 136 D CB 0.196 40.951 40.800 -0.075 0.000 0.939 136 D HN 0.334 nan 8.370 nan 0.000 0.510 137 L N 0.264 121.419 121.223 -0.113 0.000 2.270 137 L HA 0.067 4.407 4.340 0.000 0.000 0.210 137 L C 1.200 178.040 176.870 -0.050 0.000 1.104 137 L CA 0.342 55.117 54.840 -0.109 0.000 0.804 137 L CB -0.051 41.868 42.059 -0.234 0.000 0.937 137 L HN -0.111 nan 8.230 nan 0.000 0.450 138 L N -0.185 120.997 121.223 -0.068 0.000 2.439 138 L HA 0.426 4.766 4.340 0.000 0.000 0.259 138 L C 0.551 177.337 176.870 -0.140 0.000 1.129 138 L CA -0.681 54.106 54.840 -0.087 0.000 0.803 138 L CB 0.688 42.682 42.059 -0.110 0.000 1.161 138 L HN -0.057 nan 8.230 nan 0.000 0.462 139 A N 1.517 124.222 122.820 -0.192 0.000 2.401 139 A HA 0.371 4.691 4.320 0.000 0.000 0.259 139 A C -0.406 176.993 177.584 -0.308 0.000 1.103 139 A CA -0.280 51.623 52.037 -0.225 0.000 0.789 139 A CB 0.191 19.051 19.000 -0.233 0.000 1.035 139 A HN 0.732 nan 8.150 nan 0.000 0.491 140 Q N 0.658 120.291 119.800 -0.278 0.000 2.282 140 Q HA 0.615 4.955 4.340 0.000 0.000 0.260 140 Q C -0.038 175.728 176.000 -0.390 0.000 0.964 140 Q CA -0.468 55.148 55.803 -0.311 0.000 0.880 140 Q CB 2.313 30.939 28.738 -0.187 0.000 1.286 140 Q HN 0.889 nan 8.270 nan 0.000 0.445 141 G N 1.570 110.049 108.800 -0.534 0.000 2.706 141 G HA2 0.491 4.451 3.960 0.000 0.000 0.297 141 G HA3 0.491 4.451 3.960 0.000 0.000 0.297 141 G C -1.126 173.693 174.900 -0.135 0.000 1.403 141 G CA -0.803 43.979 45.100 -0.531 0.000 0.954 141 G HN 0.383 nan 8.290 nan 0.000 0.500 142 R N 0.301 120.869 120.500 0.114 0.000 2.428 142 R HA 0.751 5.091 4.340 0.000 0.000 0.294 142 R C -0.393 176.140 176.300 0.389 0.000 1.000 142 R CA -0.586 55.647 56.100 0.222 0.000 0.960 142 R CB 1.976 32.346 30.300 0.117 0.000 1.076 142 R HN 0.496 nan 8.270 nan 0.000 0.475 143 T N -0.929 113.800 114.554 0.292 0.000 2.804 143 T HA 0.339 4.689 4.350 0.000 0.000 0.290 143 T C -0.368 174.381 174.700 0.082 0.000 1.099 143 T CA -0.470 61.731 62.100 0.168 0.000 1.011 143 T CB 1.347 70.271 68.868 0.094 0.000 1.291 143 T HN 0.613 nan 8.240 nan 0.000 0.523 144 S N 0.093 115.808 115.700 0.025 0.000 3.078 144 S HA 0.398 4.868 4.470 0.000 0.000 0.248 144 S C -0.154 174.443 174.600 -0.006 0.000 0.857 144 S CA -0.452 57.758 58.200 0.017 0.000 1.139 144 S CB 0.078 63.289 63.200 0.018 0.000 1.186 144 S HN 0.565 nan 8.310 nan 0.000 0.567 145 S N 0.974 116.661 115.700 -0.023 0.000 2.648 145 S HA 0.490 4.960 4.470 0.000 0.000 0.305 145 S C 0.738 175.325 174.600 -0.021 0.000 1.094 145 S CA -0.647 57.533 58.200 -0.033 0.000 0.983 145 S CB 1.537 64.698 63.200 -0.065 0.000 1.101 145 S HN 0.340 nan 8.310 nan 0.000 0.514 146 N N 0.886 119.575 118.700 -0.019 0.000 2.459 146 N HA 0.089 4.829 4.740 0.000 0.000 0.181 146 N C 0.167 175.672 175.510 -0.009 0.000 1.046 146 N CA 0.912 53.958 53.050 -0.008 0.000 0.904 146 N CB 0.074 38.556 38.487 -0.008 0.000 0.964 146 N HN 0.641 nan 8.380 nan 0.000 0.444 147 A N -0.179 122.625 122.820 -0.026 0.000 2.493 147 A HA 0.623 4.943 4.320 0.000 0.000 0.300 147 A C -1.887 175.659 177.584 -0.063 0.000 1.152 147 A CA -0.606 51.416 52.037 -0.026 0.000 0.643 147 A CB 1.034 20.023 19.000 -0.018 0.000 1.316 147 A HN 0.093 nan 8.150 nan 0.000 0.469 148 L N 0.576 121.770 121.223 -0.048 0.000 2.555 148 L HA 0.446 4.786 4.340 0.000 0.000 0.264 148 L C -1.100 175.773 176.870 0.005 0.000 0.972 148 L CA -0.255 54.538 54.840 -0.079 0.000 0.876 148 L CB 1.693 43.637 42.059 -0.191 0.000 1.216 148 L HN 0.873 nan 8.230 nan 0.000 0.415 149 E N 3.372 123.546 120.200 -0.044 0.000 2.152 149 E HA 0.349 4.699 4.350 0.000 0.000 0.285 149 E C -1.303 175.287 176.600 -0.017 0.000 1.043 149 E CA 0.075 56.430 56.400 -0.075 0.000 0.839 149 E CB 0.667 30.317 29.700 -0.085 0.000 1.069 149 E HN 0.377 nan 8.360 nan 0.000 0.399 150 Y N 1.271 121.536 120.300 -0.057 0.000 2.790 150 Y HA 0.784 5.334 4.550 0.000 0.000 0.323 150 Y C -1.032 174.829 175.900 -0.064 0.000 1.230 150 Y CA -1.454 56.603 58.100 -0.072 0.000 1.121 150 Y CB 0.688 39.135 38.460 -0.023 0.000 1.328 150 Y HN 0.131 nan 8.280 nan 0.000 0.514 151 V N -0.424 119.598 119.914 0.181 0.000 2.971 151 V HA 0.833 4.953 4.120 0.000 0.000 0.309 151 V C -1.250 174.947 176.094 0.171 0.000 1.130 151 V CA -1.301 61.019 62.300 0.034 0.000 0.964 151 V CB 1.857 33.547 31.823 -0.222 0.000 1.029 151 V HN 1.151 nan 8.190 nan 0.000 0.427 152 R N 1.333 121.957 120.500 0.207 0.000 2.538 152 R HA 0.558 4.898 4.340 0.000 0.000 0.292 152 R C -0.508 175.981 176.300 0.315 0.000 1.008 152 R CA -0.562 55.700 56.100 0.270 0.000 0.896 152 R CB 2.285 32.800 30.300 0.359 0.000 1.187 152 R HN 0.925 nan 8.270 nan 0.000 0.440 153 E N 2.322 122.744 120.200 0.370 0.000 2.752 153 E HA -0.165 4.185 4.350 0.000 0.000 0.241 153 E C -0.215 176.513 176.600 0.215 0.000 1.016 153 E CA 0.367 57.003 56.400 0.394 0.000 0.952 153 E CB 0.679 30.572 29.700 0.320 0.000 0.921 153 E HN 0.659 nan 8.360 nan 0.000 0.515 154 E N 3.100 123.395 120.200 0.158 0.000 2.057 154 E HA 0.086 4.436 4.350 0.000 0.000 0.191 154 E C -0.490 176.137 176.600 0.045 0.000 0.959 154 E CA 0.657 57.111 56.400 0.090 0.000 0.828 154 E CB 0.612 30.356 29.700 0.074 0.000 0.800 154 E HN 0.332 nan 8.360 nan 0.000 0.460 155 V N 1.487 121.400 119.914 -0.002 0.000 2.525 155 V HA 0.283 4.403 4.120 0.000 0.000 0.299 155 V C -1.310 174.779 176.094 -0.009 0.000 1.034 155 V CA -0.798 61.504 62.300 0.003 0.000 0.863 155 V CB 1.565 33.378 31.823 -0.017 0.000 0.999 155 V HN 0.137 nan 8.190 nan 0.000 0.423 156 F N 3.947 123.837 119.950 -0.099 0.000 2.313 156 F HA 0.504 5.031 4.527 0.000 0.000 0.369 156 F C 0.707 176.456 175.800 -0.085 0.000 1.109 156 F CA -0.492 57.443 58.000 -0.109 0.000 1.132 156 F CB 1.091 40.039 39.000 -0.086 0.000 1.291 156 F HN 0.472 nan 8.300 nan 0.000 0.496 157 T N 5.182 119.809 114.554 0.121 0.000 2.992 157 T HA 0.063 4.413 4.350 0.000 0.000 0.299 157 T C -0.023 174.807 174.700 0.215 0.000 1.027 157 T CA -0.294 61.879 62.100 0.121 0.000 1.001 157 T CB -0.630 68.233 68.868 -0.009 0.000 1.005 157 T HN 0.523 nan 8.240 nan 0.000 0.599 158 N N 3.146 122.064 118.700 0.364 0.000 2.411 158 N HA 0.129 4.869 4.740 0.000 0.000 0.259 158 N C 0.613 176.204 175.510 0.135 0.000 1.103 158 N CA -0.206 53.048 53.050 0.341 0.000 0.954 158 N CB 0.415 38.998 38.487 0.160 0.000 1.085 158 N HN 0.274 nan 8.380 nan 0.000 0.485 159 N N 1.864 120.627 118.700 0.105 0.000 2.177 159 N HA 0.122 4.862 4.740 0.000 0.000 0.218 159 N C -0.636 174.899 175.510 0.040 0.000 1.182 159 N CA -0.202 52.877 53.050 0.049 0.000 0.882 159 N CB 0.660 39.162 38.487 0.024 0.000 1.052 159 N HN 0.565 nan 8.380 nan 0.000 0.519 160 A N 1.147 124.002 122.820 0.057 0.000 2.567 160 A HA 0.198 4.518 4.320 0.000 0.000 0.240 160 A C 0.079 177.676 177.584 0.022 0.000 1.053 160 A CA 0.704 52.766 52.037 0.040 0.000 0.755 160 A CB 0.021 19.051 19.000 0.049 0.000 0.978 160 A HN 0.302 nan 8.150 nan 0.000 0.507 161 D N 0.570 120.980 120.400 0.015 0.000 2.665 161 D HA 0.392 5.032 4.640 0.000 0.000 0.287 161 D C -1.004 175.300 176.300 0.007 0.000 1.266 161 D CA -0.447 53.559 54.000 0.009 0.000 0.830 161 D CB 1.370 42.174 40.800 0.007 0.000 1.356 161 D HN 0.388 nan 8.370 nan 0.000 0.437 162 V N 1.278 121.194 119.914 0.004 0.000 2.529 162 V HA 0.290 4.410 4.120 0.000 0.000 0.292 162 V C 0.059 176.154 176.094 0.003 0.000 1.028 162 V CA -0.219 62.083 62.300 0.003 0.000 1.074 162 V CB 0.782 32.606 31.823 0.002 0.000 0.958 162 V HN 0.360 nan 8.190 nan 0.000 0.481 163 V N 4.785 124.701 119.914 0.003 0.000 2.435 163 V HA 0.677 4.797 4.120 0.000 0.000 0.290 163 V C 0.632 176.727 176.094 0.002 0.000 1.030 163 V CA -0.565 61.736 62.300 0.003 0.000 0.881 163 V CB 1.483 33.308 31.823 0.003 0.000 0.983 163 V HN 1.028 nan 8.190 nan 0.000 0.445 164 A N 3.382 126.202 122.820 0.001 0.000 2.366 164 A HA 0.380 4.700 4.320 0.000 0.000 0.249 164 A C 0.334 177.918 177.584 0.001 0.000 1.084 164 A CA -0.236 51.801 52.037 0.001 0.000 0.794 164 A CB 0.192 19.192 19.000 0.000 0.000 1.034 164 A HN 0.911 nan 8.150 nan 0.000 0.491 165 E N 0.026 120.226 120.200 0.001 0.000 2.392 165 E HA 0.180 4.530 4.350 0.000 0.000 0.264 165 E C -0.200 176.400 176.600 0.000 0.000 1.024 165 E CA 0.149 56.550 56.400 0.001 0.000 0.903 165 E CB 0.100 29.800 29.700 0.001 0.000 0.963 165 E HN 0.580 nan 8.360 nan 0.000 0.432 166 K N -0.292 120.108 120.400 0.000 0.000 3.349 166 K HA -0.259 4.061 4.320 0.000 0.000 0.310 166 K C -0.497 176.103 176.600 -0.000 0.000 1.267 166 K CA 0.610 56.897 56.287 -0.000 0.000 0.920 166 K CB -1.567 30.933 32.500 -0.000 0.000 1.240 166 K HN 0.513 nan 8.250 nan 0.000 0.453 167 A N 0.617 123.437 122.820 -0.000 0.000 2.248 167 A HA 0.661 4.981 4.320 0.000 0.000 0.316 167 A C -0.198 177.385 177.584 -0.001 0.000 1.101 167 A CA -0.659 51.378 52.037 -0.001 0.000 0.875 167 A CB 0.722 19.721 19.000 -0.000 0.000 1.207 167 A HN 0.225 nan 8.150 nan 0.000 0.504 168 L N 0.729 121.951 121.223 -0.002 0.000 2.290 168 L HA 0.336 4.676 4.340 0.000 0.000 0.284 168 L C -0.045 176.824 176.870 -0.002 0.000 1.078 168 L CA -0.530 54.308 54.840 -0.002 0.000 0.815 168 L CB 0.830 42.887 42.059 -0.003 0.000 1.162 168 L HN 0.713 nan 8.230 nan 0.000 0.435 169 K N 4.961 125.360 120.400 -0.001 0.000 2.219 169 K HA 0.276 4.596 4.320 0.000 0.000 0.258 169 K C -2.289 174.310 176.600 -0.002 0.000 1.008 169 K CA -0.811 55.476 56.287 -0.000 0.000 0.928 169 K CB 0.249 32.749 32.500 0.000 0.000 0.983 169 K HN 0.365 nan 8.250 nan 0.000 0.484 170 P HA 0.111 nan 4.420 nan 0.000 0.280 170 P C -1.327 175.970 177.300 -0.005 0.000 1.244 170 P CA -0.387 62.713 63.100 -0.000 0.000 0.784 170 P CB 0.818 32.522 31.700 0.006 0.000 0.913 171 E N 1.924 122.117 120.200 -0.012 0.000 2.134 171 E HA 0.375 4.725 4.350 0.000 0.000 0.278 171 E C -0.948 175.633 176.600 -0.033 0.000 0.959 171 E CA -0.523 55.862 56.400 -0.024 0.000 0.783 171 E CB 0.507 30.190 29.700 -0.028 0.000 1.095 171 E HN 0.461 nan 8.360 nan 0.000 0.399 172 S N 3.850 119.521 115.700 -0.048 0.000 2.502 172 S HA 0.424 4.894 4.470 0.000 0.000 0.304 172 S C -0.787 173.713 174.600 -0.167 0.000 1.097 172 S CA -1.080 57.076 58.200 -0.073 0.000 1.045 172 S CB 1.655 64.846 63.200 -0.015 0.000 1.019 172 S HN 0.560 nan 8.310 nan 0.000 0.481 173 D N 1.398 121.670 120.400 -0.214 0.000 2.350 173 D HA 0.499 5.139 4.640 0.000 0.000 0.238 173 D C -0.756 175.264 176.300 -0.466 0.000 0.989 173 D CA -0.828 52.996 54.000 -0.293 0.000 0.921 173 D CB 1.352 42.031 40.800 -0.201 0.000 1.297 173 D HN 0.560 nan 8.370 nan 0.000 0.490 174 I N 0.878 121.104 120.570 -0.574 0.000 2.382 174 I HA 0.161 4.331 4.170 0.000 0.000 0.286 174 I C -0.313 175.284 176.117 -0.867 0.000 1.002 174 I CA -0.545 60.293 61.300 -0.771 0.000 1.135 174 I CB 1.837 39.307 38.000 -0.883 0.000 1.288 174 I HN 0.191 nan 8.210 nan 0.000 0.448 175 T N 6.817 121.011 114.554 -0.601 0.000 2.753 175 T HA 0.524 4.874 4.350 0.000 0.000 0.297 175 T C -0.474 174.029 174.700 -0.329 0.000 0.981 175 T CA -0.345 61.491 62.100 -0.440 0.000 0.956 175 T CB -0.050 68.703 68.868 -0.191 0.000 0.936 175 T HN 0.202 nan 8.240 nan 0.000 0.463 176 F N 0.477 120.417 119.950 -0.017 0.000 2.508 176 F HA 0.767 5.294 4.527 0.000 0.000 0.325 176 F C 0.525 176.326 175.800 0.000 0.000 1.090 176 F CA -1.943 56.060 58.000 0.006 0.000 0.945 176 F CB 0.882 39.894 39.000 0.019 0.000 1.156 176 F HN 0.329 nan 8.300 nan 0.000 0.463 177 S N 1.002 116.836 115.700 0.223 0.000 2.586 177 S HA 0.323 4.793 4.470 0.000 0.000 0.274 177 S C -0.364 174.267 174.600 0.052 0.000 1.281 177 S CA -0.754 57.511 58.200 0.108 0.000 1.035 177 S CB 0.658 63.899 63.200 0.068 0.000 0.962 177 S HN 0.709 nan 8.310 nan 0.000 0.512 178 K N 3.452 123.844 120.400 -0.013 0.000 2.244 178 K HA 0.201 4.521 4.320 0.000 0.000 0.263 178 K C -0.295 176.195 176.600 -0.184 0.000 1.103 178 K CA -0.454 55.773 56.287 -0.100 0.000 0.966 178 K CB 0.168 32.618 32.500 -0.082 0.000 1.429 178 K HN 0.576 nan 8.250 nan 0.000 0.434 179 Q N 1.479 121.077 119.800 -0.338 0.000 2.227 179 Q HA 0.258 4.598 4.340 0.000 0.000 0.245 179 Q C -0.578 174.981 176.000 -0.734 0.000 0.926 179 Q CA -0.123 55.406 55.803 -0.457 0.000 0.895 179 Q CB 2.076 30.585 28.738 -0.382 0.000 1.230 179 Q HN 0.501 nan 8.270 nan 0.000 0.450 180 T N 0.809 115.124 114.554 -0.398 0.000 2.812 180 T HA 0.570 4.920 4.350 0.000 0.000 0.282 180 T C -0.774 173.903 174.700 -0.038 0.000 0.990 180 T CA -0.617 61.334 62.100 -0.248 0.000 0.960 180 T CB 1.377 70.170 68.868 -0.124 0.000 0.948 180 T HN 0.548 nan 8.240 nan 0.000 0.438 181 A N 4.300 127.198 122.820 0.130 0.000 2.341 181 A HA 0.513 4.833 4.320 0.000 0.000 0.326 181 A C 0.364 178.015 177.584 0.112 0.000 1.402 181 A CA -0.837 51.339 52.037 0.231 0.000 0.957 181 A CB -0.027 19.212 19.000 0.398 0.000 1.151 181 A HN 0.755 nan 8.150 nan 0.000 0.533 182 N N 0.993 119.741 118.700 0.081 0.000 2.508 182 N HA 0.191 4.931 4.740 0.000 0.000 0.264 182 N C -0.362 175.183 175.510 0.059 0.000 1.216 182 N CA -0.064 53.016 53.050 0.050 0.000 0.943 182 N CB 1.485 39.996 38.487 0.039 0.000 1.113 182 N HN 0.295 nan 8.380 nan 0.000 0.447 183 V N 3.171 123.110 119.914 0.042 0.000 2.353 183 V HA 0.109 4.229 4.120 0.000 0.000 0.264 183 V C 0.484 176.603 176.094 0.042 0.000 1.049 183 V CA -0.358 61.970 62.300 0.048 0.000 0.896 183 V CB 0.163 32.008 31.823 0.037 0.000 1.025 183 V HN 0.390 nan 8.190 nan 0.000 0.475 184 K N 2.831 123.259 120.400 0.047 0.000 2.095 184 K HA 0.606 4.926 4.320 0.000 0.000 0.252 184 K C -0.022 176.598 176.600 0.034 0.000 0.977 184 K CA -0.435 55.875 56.287 0.038 0.000 0.900 184 K CB 1.728 34.250 32.500 0.038 0.000 1.060 184 K HN 0.539 nan 8.250 nan 0.000 0.449 185 T N 2.004 116.575 114.554 0.029 0.000 2.807 185 T HA 0.588 4.938 4.350 0.000 0.000 0.279 185 T C 0.221 174.934 174.700 0.022 0.000 0.993 185 T CA -0.592 61.525 62.100 0.028 0.000 0.970 185 T CB 0.721 69.608 68.868 0.032 0.000 0.950 185 T HN 0.305 nan 8.240 nan 0.000 0.441 186 I N 2.395 122.973 120.570 0.013 0.000 2.474 186 I HA 0.837 5.007 4.170 0.000 0.000 0.294 186 I C 0.060 176.176 176.117 -0.001 0.000 1.005 186 I CA -0.780 60.514 61.300 -0.010 0.000 1.113 186 I CB 1.691 39.667 38.000 -0.040 0.000 1.289 186 I HN 0.810 nan 8.210 nan 0.000 0.436 187 A N 4.571 127.392 122.820 0.001 0.000 2.515 187 A HA 0.803 5.123 4.320 0.000 0.000 0.292 187 A C -1.567 176.110 177.584 0.154 0.000 1.065 187 A CA -0.590 51.493 52.037 0.076 0.000 0.641 187 A CB 1.589 20.669 19.000 0.134 0.000 1.306 187 A HN 0.997 nan 8.150 nan 0.000 0.441 188 H N -1.838 117.289 119.070 0.095 0.000 2.987 188 H HA 0.713 5.269 4.556 0.000 0.000 0.316 188 H C -1.436 173.987 175.328 0.158 0.000 1.380 188 H CA -0.955 55.138 56.048 0.076 0.000 1.160 188 H CB 0.936 30.666 29.762 -0.053 0.000 1.865 188 H HN 1.368 nan 8.280 nan 0.000 0.521 189 W N 0.730 122.029 121.300 -0.002 0.000 3.029 189 W HA 0.701 5.361 4.660 0.000 0.000 0.339 189 W C -2.155 174.300 176.519 -0.108 0.000 1.198 189 W CA -1.324 55.975 57.345 -0.076 0.000 1.148 189 W CB 0.987 30.441 29.460 -0.012 0.000 1.451 189 W HN 0.449 nan 8.180 nan 0.000 0.564 190 V N 1.692 121.665 119.914 0.099 0.000 2.577 190 V HA 0.224 4.344 4.120 0.000 0.000 0.303 190 V C -0.381 175.838 176.094 0.209 0.000 1.042 190 V CA -0.688 61.598 62.300 -0.023 0.000 0.872 190 V CB 1.599 33.374 31.823 -0.080 0.000 0.998 190 V HN 0.619 nan 8.190 nan 0.000 0.423 191 Q N 3.148 123.071 119.800 0.207 0.000 2.421 191 Q HA 0.703 5.043 4.340 0.000 0.000 0.242 191 Q C -0.326 175.747 176.000 0.121 0.000 1.024 191 Q CA -0.285 55.677 55.803 0.264 0.000 0.891 191 Q CB 1.241 30.218 28.738 0.398 0.000 1.222 191 Q HN 0.955 nan 8.270 nan 0.000 0.483 192 A N 2.791 125.669 122.820 0.097 0.000 2.322 192 A HA 0.592 4.912 4.320 0.000 0.000 0.327 192 A C -0.517 177.101 177.584 0.055 0.000 1.134 192 A CA -0.632 51.442 52.037 0.062 0.000 0.831 192 A CB 1.832 20.863 19.000 0.052 0.000 1.288 192 A HN 0.636 nan 8.150 nan 0.000 0.472 193 S N -0.626 115.098 115.700 0.040 0.000 2.548 193 S HA 0.177 4.647 4.470 0.000 0.000 0.277 193 S C 1.250 175.866 174.600 0.028 0.000 1.315 193 S CA -0.299 57.919 58.200 0.030 0.000 1.050 193 S CB 0.449 63.662 63.200 0.021 0.000 0.918 193 S HN 0.740 nan 8.310 nan 0.000 0.497 194 R N 2.444 122.958 120.500 0.024 0.000 2.148 194 R HA -0.070 4.270 4.340 0.000 0.000 0.223 194 R C 1.765 178.074 176.300 0.014 0.000 1.088 194 R CA 1.412 57.525 56.100 0.022 0.000 0.985 194 R CB -0.188 30.122 30.300 0.017 0.000 0.880 194 R HN 0.659 nan 8.270 nan 0.000 0.451 195 Q N -0.137 119.668 119.800 0.008 0.000 2.050 195 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 195 Q C 2.058 178.063 176.000 0.008 0.000 0.980 195 Q CA 1.905 57.711 55.803 0.004 0.000 0.840 195 Q CB -0.160 28.578 28.738 0.000 0.000 0.898 195 Q HN 0.162 nan 8.270 nan 0.000 0.424 196 V N 0.080 120.001 119.914 0.011 0.000 2.343 196 V HA -0.278 3.842 4.120 0.000 0.000 0.247 196 V C 2.075 178.178 176.094 0.016 0.000 1.051 196 V CA 1.566 63.874 62.300 0.012 0.000 1.036 196 V CB -0.603 31.229 31.823 0.016 0.000 0.654 196 V HN 0.401 nan 8.190 nan 0.000 0.451 197 M N -0.256 119.357 119.600 0.022 0.000 2.213 197 M HA -0.147 4.333 4.480 0.000 0.000 0.263 197 M C 1.886 178.199 176.300 0.022 0.000 1.062 197 M CA 1.569 56.885 55.300 0.027 0.000 1.105 197 M CB -1.213 31.407 32.600 0.033 0.000 1.385 197 M HN 0.406 nan 8.290 nan 0.000 0.417 198 D N 0.239 120.649 120.400 0.017 0.000 2.183 198 D HA -0.089 4.551 4.640 0.000 0.000 0.205 198 D C 1.440 177.746 176.300 0.009 0.000 0.962 198 D CA 0.880 54.889 54.000 0.014 0.000 0.849 198 D CB 0.007 40.814 40.800 0.012 0.000 0.978 198 D HN 0.306 nan 8.370 nan 0.000 0.488 199 D N 0.818 121.222 120.400 0.006 0.000 2.149 199 D HA -0.027 4.613 4.640 0.000 0.000 0.201 199 D C 0.715 177.015 176.300 0.000 0.000 0.972 199 D CA 0.560 54.561 54.000 0.002 0.000 0.835 199 D CB 0.156 40.956 40.800 -0.000 0.000 0.966 199 D HN 0.020 nan 8.370 nan 0.000 0.476 200 A N 1.181 124.003 122.820 0.003 0.000 2.511 200 A HA 0.430 4.750 4.320 0.000 0.000 0.340 200 A C -1.753 175.837 177.584 0.009 0.000 1.396 200 A CA -1.265 50.772 52.037 -0.000 0.000 0.887 200 A CB 1.063 20.060 19.000 -0.004 0.000 1.145 200 A HN -0.131 nan 8.150 nan 0.000 0.497 201 P HA -0.246 nan 4.420 nan 0.000 0.208 201 P C 1.485 178.798 177.300 0.022 0.000 1.180 201 P CA 1.926 65.034 63.100 0.014 0.000 0.935 201 P CB -0.155 31.551 31.700 0.009 0.000 0.785 202 M N -1.599 118.013 119.600 0.020 0.000 2.748 202 M HA 0.073 4.553 4.480 0.000 0.000 0.241 202 M C 1.442 177.778 176.300 0.060 0.000 1.080 202 M CA 1.147 56.468 55.300 0.035 0.000 1.068 202 M CB -1.821 30.795 32.600 0.026 0.000 1.536 202 M HN -0.142 nan 8.290 nan 0.000 0.540 203 L N 0.987 122.240 121.223 0.051 0.000 2.017 203 L HA -0.177 4.163 4.340 0.000 0.000 0.208 203 L C 2.536 179.484 176.870 0.129 0.000 1.073 203 L CA 2.131 57.019 54.840 0.080 0.000 0.745 203 L CB -1.053 41.036 42.059 0.049 0.000 0.894 203 L HN 0.655 nan 8.230 nan 0.000 0.432 204 Q N -0.839 119.012 119.800 0.086 0.000 2.061 204 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 204 Q C 2.140 178.187 176.000 0.078 0.000 0.984 204 Q CA 2.375 58.223 55.803 0.074 0.000 0.846 204 Q CB -0.142 28.627 28.738 0.052 0.000 0.902 204 Q HN 0.640 nan 8.270 nan 0.000 0.421 205 S N -0.217 115.532 115.700 0.080 0.000 2.402 205 S HA -0.211 4.259 4.470 0.000 0.000 0.233 205 S C 1.436 176.094 174.600 0.096 0.000 1.030 205 S CA 1.441 59.685 58.200 0.073 0.000 1.003 205 S CB -0.499 62.743 63.200 0.069 0.000 0.813 205 S HN 0.523 nan 8.310 nan 0.000 0.477 206 Y N 2.055 122.360 120.300 0.007 0.000 2.153 206 Y HA -0.013 4.537 4.550 0.000 0.000 0.289 206 Y C 1.911 177.818 175.900 0.012 0.000 1.127 206 Y CA 1.022 59.125 58.100 0.005 0.000 1.131 206 Y CB -0.522 37.939 38.460 0.001 0.000 0.995 206 Y HN 0.153 nan 8.280 nan 0.000 0.505 207 I N 0.624 121.200 120.570 0.011 0.000 2.194 207 I HA -0.409 3.761 4.170 0.000 0.000 0.246 207 I C 1.962 178.019 176.117 -0.101 0.000 1.093 207 I CA 1.471 62.728 61.300 -0.072 0.000 1.355 207 I CB -0.644 37.372 38.000 0.027 0.000 1.046 207 I HN 0.342 nan 8.210 nan 0.000 0.413 208 N N 1.367 120.039 118.700 -0.047 0.000 2.013 208 N HA -0.176 4.564 4.740 0.000 0.000 0.195 208 N C 1.490 176.973 175.510 -0.045 0.000 1.051 208 N CA 1.458 54.493 53.050 -0.026 0.000 0.851 208 N CB -0.833 37.655 38.487 0.002 0.000 1.044 208 N HN 0.379 nan 8.380 nan 0.000 0.422 209 N N 0.792 119.447 118.700 -0.074 0.000 2.585 209 N HA -0.117 4.623 4.740 0.000 0.000 0.188 209 N C 1.580 177.017 175.510 -0.121 0.000 1.102 209 N CA 0.440 53.443 53.050 -0.079 0.000 0.920 209 N CB 0.060 38.499 38.487 -0.080 0.000 0.963 209 N HN 0.198 nan 8.380 nan 0.000 0.447 210 R N 0.526 120.903 120.500 -0.205 0.000 2.128 210 R HA 0.254 4.594 4.340 0.000 0.000 0.211 210 R C 2.069 178.374 176.300 0.008 0.000 1.067 210 R CA 0.420 56.405 56.100 -0.191 0.000 1.010 210 R CB -0.269 29.767 30.300 -0.440 0.000 0.922 210 R HN 0.112 nan 8.270 nan 0.000 0.457 211 L N -0.251 120.971 121.223 -0.001 0.000 2.131 211 L HA -0.052 4.288 4.340 0.000 0.000 0.206 211 L C 2.003 178.983 176.870 0.182 0.000 1.087 211 L CA 0.675 55.572 54.840 0.095 0.000 0.767 211 L CB -0.322 41.732 42.059 -0.009 0.000 0.917 211 L HN 0.176 nan 8.230 nan 0.000 0.441 212 M N -1.001 118.663 119.600 0.107 0.000 2.149 212 M HA -0.261 4.219 4.480 0.000 0.000 0.261 212 M C 2.356 178.719 176.300 0.105 0.000 1.064 212 M CA 1.881 57.237 55.300 0.092 0.000 1.102 212 M CB -1.087 31.551 32.600 0.063 0.000 1.369 212 M HN 0.236 nan 8.290 nan 0.000 0.408 213 Y N 1.026 121.320 120.300 -0.010 0.000 2.109 213 Y HA -0.031 4.519 4.550 0.000 0.000 0.285 213 Y C 2.391 178.285 175.900 -0.011 0.000 1.131 213 Y CA 1.808 59.896 58.100 -0.021 0.000 1.121 213 Y CB -1.056 37.380 38.460 -0.040 0.000 0.987 213 Y HN 0.220 nan 8.280 nan 0.000 0.495 214 G N 0.562 109.292 108.800 -0.116 0.000 2.475 214 G HA2 -0.286 3.674 3.960 0.000 0.000 0.220 214 G HA3 -0.286 3.674 3.960 0.000 0.000 0.220 214 G C 1.596 176.347 174.900 -0.248 0.000 1.125 214 G CA 1.170 46.151 45.100 -0.199 0.000 0.755 214 G HN 0.459 nan 8.290 nan 0.000 0.565 215 L N 1.179 122.300 121.223 -0.171 0.000 1.993 215 L HA 0.289 4.629 4.340 0.000 0.000 0.206 215 L C 3.087 179.855 176.870 -0.171 0.000 1.074 215 L CA 2.177 56.886 54.840 -0.219 0.000 0.746 215 L CB -0.920 41.088 42.059 -0.085 0.000 0.896 215 L HN 0.190 nan 8.230 nan 0.000 0.435 216 A N -0.699 122.050 122.820 -0.118 0.000 2.032 216 A HA -0.222 4.098 4.320 0.000 0.000 0.221 216 A C 2.339 179.834 177.584 -0.148 0.000 1.165 216 A CA 2.056 54.035 52.037 -0.097 0.000 0.645 216 A CB -1.018 17.959 19.000 -0.038 0.000 0.807 216 A HN 0.577 nan 8.150 nan 0.000 0.453 217 L N -0.892 120.175 121.223 -0.259 0.000 2.005 217 L HA -0.101 4.239 4.340 0.000 0.000 0.207 217 L C 2.358 179.114 176.870 -0.190 0.000 1.072 217 L CA 2.201 56.867 54.840 -0.291 0.000 0.744 217 L CB -0.172 41.583 42.059 -0.508 0.000 0.895 217 L HN 0.328 nan 8.230 nan 0.000 0.433 218 K N 0.089 120.374 120.400 -0.192 0.000 2.504 218 K HA -0.178 4.142 4.320 0.000 0.000 0.195 218 K C 1.801 178.338 176.600 -0.106 0.000 1.036 218 K CA 1.107 57.309 56.287 -0.142 0.000 0.984 218 K CB -0.039 32.364 32.500 -0.162 0.000 0.788 218 K HN 0.503 nan 8.250 nan 0.000 0.488 219 E N 0.444 120.580 120.200 -0.106 0.000 2.033 219 E HA -0.188 4.162 4.350 0.000 0.000 0.189 219 E C 1.702 178.268 176.600 -0.057 0.000 0.979 219 E CA 0.817 57.174 56.400 -0.072 0.000 0.802 219 E CB -0.122 29.538 29.700 -0.068 0.000 0.763 219 E HN 0.488 nan 8.360 nan 0.000 0.449 220 E N -0.228 119.931 120.200 -0.068 0.000 2.118 220 E HA -0.155 4.195 4.350 0.000 0.000 0.195 220 E C 1.923 178.496 176.600 -0.045 0.000 0.992 220 E CA 1.183 57.549 56.400 -0.056 0.000 0.804 220 E CB -0.313 29.348 29.700 -0.064 0.000 0.741 220 E HN 0.390 nan 8.360 nan 0.000 0.458 221 G N 0.195 108.963 108.800 -0.053 0.000 2.443 221 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 221 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 221 G C 1.510 176.398 174.900 -0.021 0.000 1.131 221 G CA 0.327 45.404 45.100 -0.039 0.000 0.775 221 G HN 0.166 nan 8.290 nan 0.000 0.547 222 Q N 0.061 119.849 119.800 -0.020 0.000 2.036 222 Q HA 0.156 4.496 4.340 0.000 0.000 0.195 222 Q C 2.838 178.849 176.000 0.019 0.000 0.971 222 Q CA 0.430 56.233 55.803 -0.001 0.000 0.826 222 Q CB -0.636 28.100 28.738 -0.003 0.000 0.896 222 Q HN 0.477 nan 8.270 nan 0.000 0.449 223 L N 0.731 121.962 121.223 0.013 0.000 2.197 223 L HA -0.213 4.127 4.340 0.000 0.000 0.215 223 L C 2.343 179.245 176.870 0.053 0.000 1.095 223 L CA 0.850 55.709 54.840 0.031 0.000 0.764 223 L CB -0.483 41.578 42.059 0.002 0.000 0.897 223 L HN 0.211 nan 8.230 nan 0.000 0.436 224 L N -0.379 120.862 121.223 0.030 0.000 2.185 224 L HA 0.056 4.396 4.340 0.000 0.000 0.198 224 L C 0.898 177.791 176.870 0.038 0.000 1.079 224 L CA 1.536 56.398 54.840 0.037 0.000 0.780 224 L CB -0.285 41.781 42.059 0.012 0.000 0.955 224 L HN 0.346 nan 8.230 nan 0.000 0.462 225 N N 0.972 119.686 118.700 0.023 0.000 2.635 225 N HA 0.149 4.889 4.740 0.000 0.000 0.307 225 N C 0.189 175.711 175.510 0.019 0.000 1.433 225 N CA 0.025 53.087 53.050 0.019 0.000 0.973 225 N CB 0.536 39.030 38.487 0.012 0.000 1.304 225 N HN 0.197 nan 8.380 nan 0.000 0.507 226 G N 0.213 109.032 108.800 0.031 0.000 2.334 226 G HA2 -0.084 3.876 3.960 0.000 0.000 0.261 226 G HA3 -0.084 3.876 3.960 0.000 0.000 0.261 226 G C 0.921 175.837 174.900 0.027 0.000 1.257 226 G CA -0.200 44.921 45.100 0.034 0.000 0.935 226 G HN 0.134 nan 8.290 nan 0.000 0.480 227 D N 2.356 122.768 120.400 0.021 0.000 2.117 227 D HA -0.097 4.543 4.640 0.000 0.000 0.197 227 D C 2.260 178.572 176.300 0.020 0.000 0.987 227 D CA 1.968 55.978 54.000 0.016 0.000 0.829 227 D CB -0.130 40.678 40.800 0.014 0.000 0.961 227 D HN 0.796 nan 8.370 nan 0.000 0.460 228 G N -0.708 108.110 108.800 0.029 0.000 2.253 228 G HA2 -0.256 3.704 3.960 0.000 0.000 0.251 228 G HA3 -0.256 3.704 3.960 0.000 0.000 0.251 228 G C 0.554 175.471 174.900 0.028 0.000 0.998 228 G CA 0.717 45.838 45.100 0.035 0.000 0.621 228 G HN 0.428 nan 8.290 nan 0.000 0.524 229 T N 1.569 116.135 114.554 0.021 0.000 2.761 229 T HA 0.552 4.902 4.350 0.000 0.000 0.296 229 T C 1.468 176.179 174.700 0.018 0.000 0.934 229 T CA 1.214 63.325 62.100 0.017 0.000 1.091 229 T CB 0.960 69.836 68.868 0.013 0.000 0.896 229 T HN 1.946 nan 8.240 nan 0.000 0.515 230 G N 4.519 113.330 108.800 0.018 0.000 2.574 230 G HA2 -0.309 3.651 3.960 0.000 0.000 0.301 230 G HA3 -0.309 3.651 3.960 0.000 0.000 0.301 230 G C 0.735 175.648 174.900 0.021 0.000 1.166 230 G CA 0.427 45.537 45.100 0.018 0.000 0.971 230 G HN 0.673 nan 8.290 nan 0.000 0.542 231 D N 2.046 122.459 120.400 0.021 0.000 2.289 231 D HA 0.021 4.661 4.640 0.000 0.000 0.207 231 D C 1.033 177.348 176.300 0.026 0.000 0.966 231 D CA 0.308 54.322 54.000 0.023 0.000 0.868 231 D CB -0.208 40.605 40.800 0.021 0.000 0.943 231 D HN 0.369 nan 8.370 nan 0.000 0.514 232 N N 1.286 120.001 118.700 0.024 0.000 2.453 232 N HA 0.098 4.838 4.740 0.000 0.000 0.253 232 N C 0.492 176.025 175.510 0.039 0.000 1.252 232 N CA 0.080 53.146 53.050 0.026 0.000 0.917 232 N CB 1.450 39.950 38.487 0.022 0.000 1.117 232 N HN 0.061 nan 8.380 nan 0.000 0.442 233 L N 0.538 121.789 121.223 0.047 0.000 2.468 233 L HA 0.208 4.548 4.340 0.000 0.000 0.254 233 L C 1.151 178.071 176.870 0.084 0.000 1.171 233 L CA -0.363 54.520 54.840 0.072 0.000 0.809 233 L CB 0.417 42.520 42.059 0.074 0.000 1.155 233 L HN 0.451 nan 8.230 nan 0.000 0.473 234 E N 0.648 120.924 120.200 0.128 0.000 1.924 234 E HA 0.182 4.532 4.350 0.000 0.000 0.261 234 E C 0.057 176.756 176.600 0.165 0.000 1.088 234 E CA -0.477 55.994 56.400 0.119 0.000 0.909 234 E CB 0.483 30.264 29.700 0.134 0.000 1.112 234 E HN 0.683 nan 8.360 nan 0.000 0.425 235 G N 2.661 111.521 108.800 0.100 0.000 2.630 235 G HA2 -0.085 3.875 3.960 0.000 0.000 0.236 235 G HA3 -0.085 3.875 3.960 0.000 0.000 0.236 235 G C 1.069 176.018 174.900 0.081 0.000 1.248 235 G CA -0.446 44.718 45.100 0.106 0.000 0.844 235 G HN 0.623 nan 8.290 nan 0.000 0.588 236 L N 0.927 122.236 121.223 0.143 0.000 2.051 236 L HA -0.203 4.137 4.340 0.000 0.000 0.214 236 L C 2.625 179.509 176.870 0.024 0.000 1.076 236 L CA 1.326 56.247 54.840 0.135 0.000 0.758 236 L CB -0.288 41.904 42.059 0.222 0.000 0.890 236 L HN 0.554 nan 8.230 nan 0.000 0.433 237 N N -0.142 118.574 118.700 0.027 0.000 2.459 237 N HA -0.157 4.583 4.740 0.000 0.000 0.181 237 N C 1.794 177.283 175.510 -0.034 0.000 1.046 237 N CA 0.813 53.858 53.050 -0.007 0.000 0.904 237 N CB 0.108 38.596 38.487 0.002 0.000 0.964 237 N HN 0.241 nan 8.380 nan 0.000 0.444 238 K N 1.069 121.445 120.400 -0.040 0.000 2.067 238 K HA 0.076 4.396 4.320 0.000 0.000 0.203 238 K C 1.813 178.361 176.600 -0.088 0.000 1.048 238 K CA 0.707 56.965 56.287 -0.049 0.000 0.954 238 K CB -0.334 32.148 32.500 -0.031 0.000 0.737 238 K HN -0.172 nan 8.250 nan 0.000 0.444 239 V N 1.733 121.547 119.914 -0.167 0.000 2.427 239 V HA 0.032 4.152 4.120 0.000 0.000 0.248 239 V C 1.102 177.108 176.094 -0.147 0.000 1.051 239 V CA 0.863 63.022 62.300 -0.234 0.000 1.048 239 V CB -1.081 30.380 31.823 -0.603 0.000 0.666 239 V HN 0.426 nan 8.190 nan 0.000 0.456 240 A N 0.832 123.579 122.820 -0.121 0.000 2.603 240 A HA 0.106 4.426 4.320 0.000 0.000 0.235 240 A C 0.692 178.236 177.584 -0.067 0.000 1.035 240 A CA 0.671 52.658 52.037 -0.083 0.000 0.755 240 A CB -0.389 18.570 19.000 -0.069 0.000 0.954 240 A HN 0.441 nan 8.150 nan 0.000 0.511 241 T N 2.633 117.153 114.554 -0.057 0.000 2.832 241 T HA 0.487 4.837 4.350 0.000 0.000 0.296 241 T C 0.843 175.518 174.700 -0.041 0.000 0.968 241 T CA 0.361 62.433 62.100 -0.046 0.000 1.107 241 T CB 0.963 69.804 68.868 -0.044 0.000 0.916 241 T HN 1.207 nan 8.240 nan 0.000 0.517 242 A N 3.089 125.889 122.820 -0.034 0.000 2.547 242 A HA 0.213 4.533 4.320 0.000 0.000 0.233 242 A C -0.057 177.536 177.584 0.016 0.000 1.067 242 A CA -0.224 51.804 52.037 -0.015 0.000 0.763 242 A CB -0.263 18.730 19.000 -0.012 0.000 1.007 242 A HN 0.825 nan 8.150 nan 0.000 0.506 243 Y N 0.913 121.163 120.300 -0.084 0.000 2.397 243 Y HA 0.209 4.759 4.550 0.000 0.000 0.335 243 Y C 0.429 176.318 175.900 -0.019 0.000 1.213 243 Y CA -0.154 57.921 58.100 -0.041 0.000 1.391 243 Y CB 0.644 39.098 38.460 -0.011 0.000 1.293 243 Y HN 0.683 nan 8.280 nan 0.000 0.557 244 D N 3.910 123.830 120.400 -0.800 0.000 2.374 244 D HA 0.067 4.707 4.640 0.000 0.000 0.240 244 D C 0.546 176.392 176.300 -0.756 0.000 1.229 244 D CA 0.202 53.836 54.000 -0.609 0.000 0.895 244 D CB 1.013 41.553 40.800 -0.434 0.000 1.046 244 D HN 0.813 nan 8.370 nan 0.000 0.498 245 T N 0.960 115.324 114.554 -0.316 0.000 2.929 245 T HA -0.164 4.186 4.350 0.000 0.000 0.271 245 T C 1.913 176.544 174.700 -0.115 0.000 1.085 245 T CA 1.378 63.418 62.100 -0.100 0.000 1.125 245 T CB 0.018 68.893 68.868 0.013 0.000 0.874 245 T HN 0.475 nan 8.240 nan 0.000 0.494 246 S N 1.383 116.989 115.700 -0.158 0.000 2.481 246 S HA 0.091 4.561 4.470 0.000 0.000 0.231 246 S C 1.906 176.414 174.600 -0.154 0.000 0.996 246 S CA 0.320 58.448 58.200 -0.119 0.000 0.942 246 S CB -0.689 62.453 63.200 -0.097 0.000 0.768 246 S HN 0.475 nan 8.310 nan 0.000 0.520 247 L N 1.106 122.179 121.223 -0.250 0.000 2.291 247 L HA 0.068 4.408 4.340 0.000 0.000 0.214 247 L C 0.403 177.000 176.870 -0.454 0.000 1.120 247 L CA 0.182 54.812 54.840 -0.351 0.000 0.799 247 L CB -0.688 41.117 42.059 -0.424 0.000 0.925 247 L HN 0.301 nan 8.230 nan 0.000 0.446 248 N N 1.283 119.850 118.700 -0.223 0.000 2.483 248 N HA 0.285 5.025 4.740 0.000 0.000 0.264 248 N C -0.128 175.357 175.510 -0.042 0.000 1.197 248 N CA 0.296 53.297 53.050 -0.082 0.000 0.927 248 N CB 1.291 39.808 38.487 0.050 0.000 1.065 248 N HN 0.078 nan 8.380 nan 0.000 0.461 249 A N 1.313 124.148 122.820 0.025 0.000 2.387 249 A HA 0.565 4.885 4.320 0.000 0.000 0.303 249 A C -0.096 177.522 177.584 0.056 0.000 1.145 249 A CA -0.702 51.357 52.037 0.037 0.000 0.801 249 A CB 0.637 19.668 19.000 0.053 0.000 1.342 249 A HN 0.481 nan 8.150 nan 0.000 0.440 250 T N 1.285 115.864 114.554 0.042 0.000 2.829 250 T HA 0.420 4.770 4.350 0.000 0.000 0.293 250 T C 1.074 175.804 174.700 0.050 0.000 0.970 250 T CA 1.637 63.761 62.100 0.041 0.000 1.168 250 T CB -0.122 68.763 68.868 0.029 0.000 0.911 250 T HN 2.143 nan 8.240 nan 0.000 0.535 251 G N 3.437 112.269 108.800 0.053 0.000 2.291 251 G HA2 -0.166 3.794 3.960 0.000 0.000 0.271 251 G HA3 -0.166 3.794 3.960 0.000 0.000 0.271 251 G C -0.410 174.534 174.900 0.072 0.000 1.099 251 G CA -0.637 44.496 45.100 0.055 0.000 0.919 251 G HN 0.710 nan 8.290 nan 0.000 0.496 252 D N 0.295 120.750 120.400 0.092 0.000 2.193 252 D HA 0.644 5.284 4.640 0.000 0.000 0.249 252 D C 1.167 177.530 176.300 0.106 0.000 1.034 252 D CA 0.668 54.739 54.000 0.118 0.000 0.902 252 D CB 1.544 42.451 40.800 0.179 0.000 1.182 252 D HN 0.425 nan 8.370 nan 0.000 0.436 253 T N -1.611 113.008 114.554 0.109 0.000 2.912 253 T HA 0.356 4.706 4.350 0.000 0.000 0.280 253 T C 1.267 176.049 174.700 0.136 0.000 0.989 253 T CA -0.697 61.470 62.100 0.112 0.000 0.995 253 T CB 1.517 70.452 68.868 0.112 0.000 1.077 253 T HN 0.223 nan 8.240 nan 0.000 0.531 254 R N 0.155 120.754 120.500 0.165 0.000 2.152 254 R HA -0.036 4.304 4.340 0.000 0.000 0.232 254 R C 2.594 179.031 176.300 0.228 0.000 1.117 254 R CA 1.208 57.457 56.100 0.248 0.000 0.981 254 R CB -0.788 29.702 30.300 0.317 0.000 0.870 254 R HN 0.811 nan 8.270 nan 0.000 0.451 255 A N 1.251 124.214 122.820 0.239 0.000 1.930 255 A HA -0.163 4.157 4.320 0.000 0.000 0.217 255 A C 1.613 179.379 177.584 0.304 0.000 1.175 255 A CA 1.377 53.616 52.037 0.337 0.000 0.627 255 A CB -0.218 19.005 19.000 0.372 0.000 0.815 255 A HN 0.170 nan 8.150 nan 0.000 0.443 256 D N 0.176 120.671 120.400 0.159 0.000 2.097 256 D HA -0.139 4.501 4.640 0.000 0.000 0.195 256 D C 1.935 178.100 176.300 -0.225 0.000 0.989 256 D CA 1.368 55.334 54.000 -0.056 0.000 0.827 256 D CB -0.254 40.534 40.800 -0.020 0.000 0.966 256 D HN 0.514 nan 8.370 nan 0.000 0.456 257 I N 0.733 121.297 120.570 -0.010 0.000 2.118 257 I HA -0.301 3.869 4.170 0.000 0.000 0.241 257 I C 2.324 178.372 176.117 -0.115 0.000 1.070 257 I CA 0.849 62.145 61.300 -0.006 0.000 1.327 257 I CB -0.248 37.556 38.000 -0.327 0.000 1.034 257 I HN -0.049 nan 8.210 nan 0.000 0.405 258 I N 1.194 121.667 120.570 -0.162 0.000 2.208 258 I HA -0.286 3.884 4.170 0.000 0.000 0.245 258 I C 2.725 178.824 176.117 -0.030 0.000 1.097 258 I CA 1.791 63.054 61.300 -0.061 0.000 1.363 258 I CB -0.873 37.196 38.000 0.116 0.000 1.051 258 I HN 0.170 nan 8.210 nan 0.000 0.413 259 A N -0.313 122.385 122.820 -0.202 0.000 1.908 259 A HA -0.263 4.057 4.320 0.000 0.000 0.218 259 A C 2.272 179.698 177.584 -0.264 0.000 1.181 259 A CA 1.869 53.545 52.037 -0.601 0.000 0.627 259 A CB -0.932 17.442 19.000 -1.044 0.000 0.818 259 A HN 0.477 nan 8.150 nan 0.000 0.445 260 H N -0.295 118.762 119.070 -0.022 0.000 2.293 260 H HA -0.070 4.486 4.556 0.000 0.000 0.300 260 H C 2.639 178.118 175.328 0.251 0.000 1.082 260 H CA 1.504 57.639 56.048 0.145 0.000 1.308 260 H CB -0.881 29.037 29.762 0.261 0.000 1.375 260 H HN 0.512 nan 8.280 nan 0.000 0.495 261 A N 1.353 124.441 122.820 0.446 0.000 1.892 261 A HA -0.173 4.147 4.320 0.000 0.000 0.218 261 A C 2.717 180.430 177.584 0.215 0.000 1.188 261 A CA 1.757 54.040 52.037 0.409 0.000 0.631 261 A CB -1.026 18.235 19.000 0.434 0.000 0.822 261 A HN 0.358 nan 8.150 nan 0.000 0.447 262 I N -1.714 118.944 120.570 0.147 0.000 2.248 262 I HA -0.315 3.855 4.170 0.000 0.000 0.248 262 I C 2.505 178.682 176.117 0.101 0.000 1.107 262 I CA 2.035 63.391 61.300 0.094 0.000 1.373 262 I CB -0.498 37.516 38.000 0.024 0.000 1.055 262 I HN 0.612 nan 8.210 nan 0.000 0.418 263 Y N 1.667 121.977 120.300 0.017 0.000 2.163 263 Y HA -0.270 4.280 4.550 0.000 0.000 0.288 263 Y C 2.622 178.536 175.900 0.023 0.000 1.136 263 Y CA 1.731 59.837 58.100 0.010 0.000 1.147 263 Y CB -0.692 37.773 38.460 0.008 0.000 0.987 263 Y HN 0.150 nan 8.280 nan 0.000 0.509 264 Q N -0.208 119.411 119.800 -0.302 0.000 2.297 264 Q HA -0.140 4.200 4.340 0.000 0.000 0.208 264 Q C 1.905 177.759 176.000 -0.243 0.000 0.981 264 Q CA 1.813 57.387 55.803 -0.382 0.000 0.876 264 Q CB -0.101 28.556 28.738 -0.135 0.000 0.921 264 Q HN 0.475 nan 8.270 nan 0.000 0.446 265 V N 0.004 119.846 119.914 -0.119 0.000 2.667 265 V HA -0.178 3.942 4.120 0.000 0.000 0.252 265 V C 1.948 178.005 176.094 -0.062 0.000 1.065 265 V CA 1.964 64.228 62.300 -0.059 0.000 1.083 265 V CB -0.521 31.299 31.823 -0.005 0.000 0.692 265 V HN 0.408 nan 8.190 nan 0.000 0.468 266 T N -0.735 113.755 114.554 -0.107 0.000 3.085 266 T HA -0.068 4.282 4.350 0.000 0.000 0.263 266 T C 1.712 176.328 174.700 -0.140 0.000 1.127 266 T CA 0.552 62.610 62.100 -0.070 0.000 1.103 266 T CB -0.170 68.701 68.868 0.006 0.000 0.921 266 T HN 0.441 nan 8.240 nan 0.000 0.510 267 E N 1.882 121.932 120.200 -0.249 0.000 2.204 267 E HA -0.093 4.257 4.350 0.000 0.000 0.195 267 E C 2.410 178.924 176.600 -0.143 0.000 0.990 267 E CA 1.306 57.572 56.400 -0.222 0.000 0.821 267 E CB -0.163 29.380 29.700 -0.262 0.000 0.750 267 E HN 0.689 nan 8.360 nan 0.000 0.477 268 S N -0.055 115.572 115.700 -0.121 0.000 2.517 268 S HA 0.044 4.514 4.470 0.000 0.000 0.214 268 S C 0.300 174.791 174.600 -0.183 0.000 0.991 268 S CA 0.339 58.464 58.200 -0.126 0.000 0.906 268 S CB 0.385 63.538 63.200 -0.078 0.000 0.789 268 S HN 0.067 nan 8.310 nan 0.000 0.513 269 E N 0.284 120.414 120.200 -0.118 0.000 3.375 269 E HA -0.150 4.200 4.350 0.000 0.000 0.160 269 E C -1.257 175.304 176.600 -0.066 0.000 1.617 269 E CA 0.473 56.816 56.400 -0.094 0.000 0.787 269 E CB -2.013 27.600 29.700 -0.144 0.000 1.087 269 E HN 0.651 nan 8.360 nan 0.000 0.375 270 F N 2.018 121.953 119.950 -0.024 0.000 2.767 270 F HA 0.157 4.684 4.527 0.000 0.000 0.341 270 F C 0.142 175.933 175.800 -0.014 0.000 1.192 270 F CA -1.103 56.887 58.000 -0.017 0.000 1.127 270 F CB 1.426 40.410 39.000 -0.027 0.000 1.388 270 F HN 0.086 nan 8.300 nan 0.000 0.574 271 S N 2.885 118.697 115.700 0.186 0.000 2.546 271 S HA 0.285 4.755 4.470 0.000 0.000 0.290 271 S C 0.305 174.926 174.600 0.035 0.000 1.290 271 S CA -0.300 57.952 58.200 0.087 0.000 1.069 271 S CB 1.032 64.272 63.200 0.067 0.000 0.846 271 S HN 0.609 nan 8.310 nan 0.000 0.495 272 A N 2.994 125.846 122.820 0.053 0.000 2.477 272 A HA 0.284 4.604 4.320 0.000 0.000 0.246 272 A C 1.421 179.057 177.584 0.087 0.000 1.078 272 A CA -0.202 51.867 52.037 0.054 0.000 0.770 272 A CB 0.247 19.301 19.000 0.090 0.000 1.011 272 A HN 0.800 nan 8.150 nan 0.000 0.494 273 S N 1.586 117.371 115.700 0.142 0.000 2.388 273 S HA 0.369 4.839 4.470 0.000 0.000 0.223 273 S C 0.915 175.624 174.600 0.182 0.000 1.034 273 S CA 1.333 59.639 58.200 0.176 0.000 0.963 273 S CB -0.182 63.176 63.200 0.263 0.000 0.827 273 S HN 1.699 nan 8.310 nan 0.000 0.481 274 G N -0.295 108.682 108.800 0.295 0.000 2.548 274 G HA2 0.529 4.489 3.960 0.000 0.000 0.301 274 G HA3 0.529 4.489 3.960 0.000 0.000 0.301 274 G C -1.932 173.093 174.900 0.208 0.000 1.349 274 G CA -0.852 44.333 45.100 0.141 0.000 0.792 274 G HN 0.261 nan 8.290 nan 0.000 0.481 275 I N 0.556 121.161 120.570 0.059 0.000 2.418 275 I HA 0.445 4.615 4.170 0.000 0.000 0.287 275 I C -0.457 175.645 176.117 -0.025 0.000 1.008 275 I CA -1.058 60.295 61.300 0.089 0.000 1.104 275 I CB 2.089 40.133 38.000 0.073 0.000 1.264 275 I HN 0.129 nan 8.210 nan 0.000 0.438 276 V N 7.573 127.512 119.914 0.042 0.000 2.394 276 V HA 0.549 4.669 4.120 0.000 0.000 0.282 276 V C 0.008 176.157 176.094 0.092 0.000 1.031 276 V CA -0.313 61.979 62.300 -0.014 0.000 0.881 276 V CB 1.449 33.245 31.823 -0.045 0.000 0.982 276 V HN 0.507 nan 8.190 nan 0.000 0.451 277 L N 3.237 124.485 121.223 0.041 0.000 2.409 277 L HA 0.564 4.904 4.340 0.000 0.000 0.255 277 L C -0.255 176.662 176.870 0.078 0.000 1.027 277 L CA -0.767 54.141 54.840 0.113 0.000 0.834 277 L CB 2.236 44.367 42.059 0.120 0.000 1.426 277 L HN 0.514 nan 8.230 nan 0.000 0.411 278 N N 1.439 120.195 118.700 0.094 0.000 2.470 278 N HA 0.161 4.901 4.740 0.000 0.000 0.268 278 N C -2.031 173.536 175.510 0.094 0.000 1.136 278 N CA -1.415 51.676 53.050 0.069 0.000 0.961 278 N CB 1.922 40.440 38.487 0.052 0.000 1.067 278 N HN 0.268 nan 8.380 nan 0.000 0.468 279 P HA -0.202 nan 4.420 nan 0.000 0.220 279 P C 1.012 178.390 177.300 0.130 0.000 1.155 279 P CA 1.699 64.879 63.100 0.134 0.000 0.880 279 P CB 0.250 31.988 31.700 0.064 0.000 0.790 280 R N -0.902 119.637 120.500 0.066 0.000 2.075 280 R HA -0.100 4.240 4.340 0.000 0.000 0.232 280 R C 1.901 178.232 176.300 0.052 0.000 1.126 280 R CA 1.415 57.545 56.100 0.050 0.000 0.963 280 R CB -0.777 29.530 30.300 0.013 0.000 0.858 280 R HN 0.299 nan 8.270 nan 0.000 0.435 281 D N 0.074 120.479 120.400 0.008 0.000 2.097 281 D HA -0.239 4.401 4.640 0.000 0.000 0.197 281 D C 1.585 177.897 176.300 0.019 0.000 0.984 281 D CA 0.876 54.816 54.000 -0.099 0.000 0.826 281 D CB -0.416 40.234 40.800 -0.250 0.000 0.973 281 D HN 0.404 nan 8.370 nan 0.000 0.460 282 W N 1.374 122.624 121.300 -0.082 0.000 2.342 282 W HA -0.292 4.368 4.660 0.000 0.000 0.297 282 W C 2.250 178.738 176.519 -0.052 0.000 1.213 282 W CA 1.366 58.672 57.345 -0.064 0.000 1.251 282 W CB -0.194 29.245 29.460 -0.035 0.000 1.136 282 W HN 0.120 nan 8.180 nan 0.000 0.526 283 H N 0.980 119.915 119.070 -0.225 0.000 2.270 283 H HA -0.140 4.416 4.556 0.000 0.000 0.299 283 H C 1.967 177.123 175.328 -0.287 0.000 1.077 283 H CA 2.434 58.290 56.048 -0.320 0.000 1.294 283 H CB -0.785 28.900 29.762 -0.129 0.000 1.371 283 H HN -0.044 nan 8.280 nan 0.000 0.491 284 N N 0.137 118.727 118.700 -0.183 0.000 2.585 284 N HA -0.097 4.643 4.740 0.000 0.000 0.188 284 N C 1.515 176.879 175.510 -0.242 0.000 1.102 284 N CA 0.994 53.914 53.050 -0.216 0.000 0.920 284 N CB 0.148 38.566 38.487 -0.116 0.000 0.963 284 N HN 0.517 nan 8.380 nan 0.000 0.447 285 I N -0.145 120.245 120.570 -0.299 0.000 2.810 285 I HA 0.006 4.176 4.170 0.000 0.000 0.262 285 I C 2.128 177.904 176.117 -0.569 0.000 1.131 285 I CA 0.179 61.318 61.300 -0.269 0.000 1.453 285 I CB -0.120 37.839 38.000 -0.069 0.000 1.161 285 I HN -0.060 nan 8.210 nan 0.000 0.444 286 A N 1.015 123.260 122.820 -0.958 0.000 2.019 286 A HA -0.048 4.272 4.320 0.000 0.000 0.219 286 A C 1.885 179.137 177.584 -0.554 0.000 1.164 286 A CA 1.094 52.411 52.037 -1.200 0.000 0.644 286 A CB -0.638 17.693 19.000 -1.115 0.000 0.805 286 A HN 0.421 nan 8.150 nan 0.000 0.449 287 L N 0.351 121.312 121.223 -0.438 0.000 2.737 287 L HA 0.259 4.599 4.340 0.000 0.000 0.236 287 L C -0.299 176.412 176.870 -0.265 0.000 1.219 287 L CA -0.416 54.269 54.840 -0.258 0.000 1.021 287 L CB -0.422 41.442 42.059 -0.325 0.000 1.291 287 L HN 0.260 nan 8.230 nan 0.000 0.470 288 L N 0.808 121.922 121.223 -0.182 0.000 2.395 288 L HA 0.291 4.631 4.340 0.000 0.000 0.269 288 L C 0.068 176.805 176.870 -0.223 0.000 1.133 288 L CA 0.020 54.777 54.840 -0.137 0.000 0.812 288 L CB 0.928 42.995 42.059 0.013 0.000 1.125 288 L HN 0.213 nan 8.230 nan 0.000 0.452 289 K N 0.569 120.824 120.400 -0.241 0.000 2.385 289 K HA 0.389 4.709 4.320 0.000 0.000 0.248 289 K C -1.291 175.231 176.600 -0.129 0.000 0.955 289 K CA -1.010 55.114 56.287 -0.272 0.000 0.816 289 K CB 1.800 34.076 32.500 -0.373 0.000 1.250 289 K HN 0.537 nan 8.250 nan 0.000 0.434 290 D N -0.347 119.997 120.400 -0.094 0.000 2.411 290 D HA 0.043 4.683 4.640 0.000 0.000 0.251 290 D C 0.394 176.667 176.300 -0.046 0.000 1.201 290 D CA -0.585 53.385 54.000 -0.050 0.000 0.996 290 D CB 0.411 41.191 40.800 -0.033 0.000 1.101 290 D HN 0.297 nan 8.370 nan 0.000 0.504 291 N N -0.379 118.305 118.700 -0.027 0.000 2.635 291 N HA -0.126 4.614 4.740 0.000 0.000 0.191 291 N C 0.424 175.921 175.510 -0.021 0.000 1.155 291 N CA 0.603 53.640 53.050 -0.021 0.000 0.927 291 N CB 0.103 38.584 38.487 -0.010 0.000 0.976 291 N HN 0.491 nan 8.380 nan 0.000 0.448 292 E N -1.229 118.957 120.200 -0.023 0.000 2.514 292 E HA 0.201 4.551 4.350 0.000 0.000 0.215 292 E C 1.113 177.702 176.600 -0.020 0.000 0.946 292 E CA 0.420 56.810 56.400 -0.017 0.000 1.038 292 E CB 0.515 30.209 29.700 -0.010 0.000 1.069 292 E HN 0.266 nan 8.360 nan 0.000 0.503 293 G N 0.569 109.347 108.800 -0.036 0.000 2.612 293 G HA2 -0.242 3.718 3.960 0.000 0.000 0.200 293 G HA3 -0.242 3.718 3.960 0.000 0.000 0.200 293 G C 0.016 174.895 174.900 -0.035 0.000 1.053 293 G CA -0.221 44.854 45.100 -0.040 0.000 0.707 293 G HN 0.171 nan 8.290 nan 0.000 0.497 294 R N 0.144 120.646 120.500 0.003 0.000 2.678 294 R HA 0.271 4.611 4.340 0.000 0.000 0.264 294 R C -0.403 175.922 176.300 0.041 0.000 0.995 294 R CA 0.161 56.295 56.100 0.056 0.000 1.098 294 R CB 0.150 30.470 30.300 0.034 0.000 0.949 294 R HN 0.302 nan 8.270 nan 0.000 0.422 295 Y N 2.224 122.509 120.300 -0.026 0.000 2.377 295 Y HA -0.002 4.548 4.550 0.000 0.000 0.330 295 Y C 1.552 177.450 175.900 -0.003 0.000 1.108 295 Y CA -0.220 57.871 58.100 -0.015 0.000 1.308 295 Y CB 0.602 39.046 38.460 -0.026 0.000 1.216 295 Y HN 0.454 nan 8.280 nan 0.000 0.518 296 I N 2.251 122.878 120.570 0.094 0.000 2.394 296 I HA -0.262 3.908 4.170 0.000 0.000 0.251 296 I C 1.362 177.439 176.117 -0.066 0.000 1.136 296 I CA 1.405 62.716 61.300 0.017 0.000 1.425 296 I CB -0.928 37.095 38.000 0.038 0.000 1.079 296 I HN 0.564 nan 8.210 nan 0.000 0.425 297 F N 0.411 120.375 119.950 0.023 0.000 2.394 297 F HA 0.264 4.791 4.527 0.000 0.000 0.269 297 F C 2.402 178.217 175.800 0.025 0.000 1.012 297 F CA 1.133 59.141 58.000 0.012 0.000 1.138 297 F CB -0.982 38.018 39.000 0.000 0.000 1.140 297 F HN -0.039 nan 8.300 nan 0.000 0.623 298 G N -1.326 107.618 108.800 0.239 0.000 2.945 298 G HA2 0.443 4.403 3.960 0.000 0.000 0.225 298 G HA3 0.443 4.403 3.960 0.000 0.000 0.225 298 G C 0.449 175.332 174.900 -0.027 0.000 1.046 298 G CA 0.274 45.430 45.100 0.093 0.000 0.842 298 G HN 0.732 nan 8.290 nan 0.000 0.543 299 G N 0.315 109.057 108.800 -0.097 0.000 2.787 299 G HA2 -0.093 3.867 3.960 0.000 0.000 0.685 299 G HA3 -0.093 3.867 3.960 0.000 0.000 0.685 299 G C -1.308 173.274 174.900 -0.530 0.000 1.437 299 G CA -0.219 44.678 45.100 -0.340 0.000 0.872 299 G HN 0.046 nan 8.290 nan 0.000 0.566 300 P HA -0.088 nan 4.420 nan 0.000 0.221 300 P C 1.888 179.024 177.300 -0.274 0.000 1.145 300 P CA 1.447 64.263 63.100 -0.473 0.000 0.795 300 P CB 0.144 31.625 31.700 -0.366 0.000 0.775 301 Q N -0.612 119.068 119.800 -0.200 0.000 2.061 301 Q HA -0.007 4.333 4.340 0.000 0.000 0.204 301 Q C 0.673 176.618 176.000 -0.092 0.000 0.984 301 Q CA 1.481 57.214 55.803 -0.118 0.000 0.846 301 Q CB -0.465 28.224 28.738 -0.081 0.000 0.902 301 Q HN 0.187 nan 8.270 nan 0.000 0.421 302 A N -1.675 121.090 122.820 -0.091 0.000 2.574 302 A HA 0.497 4.817 4.320 0.000 0.000 0.297 302 A C -1.486 176.107 177.584 0.014 0.000 1.062 302 A CA -0.764 51.260 52.037 -0.022 0.000 0.686 302 A CB 0.465 19.477 19.000 0.019 0.000 1.285 302 A HN 0.218 nan 8.150 nan 0.000 0.403 303 F N 1.331 121.256 119.950 -0.041 0.000 2.471 303 F HA 0.375 4.902 4.527 0.000 0.000 0.353 303 F C 1.440 177.241 175.800 0.003 0.000 1.113 303 F CA 0.541 58.521 58.000 -0.035 0.000 1.262 303 F CB 1.131 40.116 39.000 -0.026 0.000 1.146 303 F HN 0.663 nan 8.300 nan 0.000 0.578 304 T N 3.337 118.175 114.554 0.474 0.000 2.868 304 T HA 0.226 4.576 4.350 0.000 0.000 0.292 304 T C 0.029 174.856 174.700 0.212 0.000 1.028 304 T CA -0.781 61.496 62.100 0.295 0.000 1.059 304 T CB 0.487 69.566 68.868 0.351 0.000 0.991 304 T HN 0.693 nan 8.240 nan 0.000 0.531 305 S N 3.527 119.347 115.700 0.200 0.000 2.614 305 S HA 0.262 4.732 4.470 0.000 0.000 0.265 305 S C 0.409 175.177 174.600 0.279 0.000 1.303 305 S CA -0.887 57.411 58.200 0.164 0.000 1.000 305 S CB 0.314 63.585 63.200 0.118 0.000 0.935 305 S HN 0.744 nan 8.310 nan 0.000 0.551 306 N N 1.233 120.058 118.700 0.209 0.000 3.193 306 N HA 0.280 5.020 4.740 0.000 0.000 0.312 306 N C -0.877 174.643 175.510 0.016 0.000 1.261 306 N CA 0.286 53.444 53.050 0.182 0.000 1.208 306 N CB -0.724 37.776 38.487 0.021 0.000 1.471 306 N HN 0.558 nan 8.380 nan 0.000 0.548 307 I N 0.585 121.235 120.570 0.134 0.000 2.569 307 I HA 0.377 4.547 4.170 0.000 0.000 0.290 307 I C -0.579 175.631 176.117 0.156 0.000 1.088 307 I CA -0.478 60.868 61.300 0.076 0.000 1.047 307 I CB 2.385 40.435 38.000 0.084 0.000 1.237 307 I HN -0.052 nan 8.210 nan 0.000 0.421 308 M N 5.894 125.549 119.600 0.091 0.000 2.267 308 M HA 0.298 4.778 4.480 0.000 0.000 0.289 308 M C -1.533 174.864 176.300 0.162 0.000 1.043 308 M CA -0.098 55.263 55.300 0.102 0.000 0.928 308 M CB 1.549 34.262 32.600 0.189 0.000 1.613 308 M HN 0.681 nan 8.290 nan 0.000 0.450 309 W N 3.683 125.043 121.300 0.100 0.000 5.770 309 W HA -0.191 4.469 4.660 0.000 0.000 0.389 309 W C 1.129 177.680 176.519 0.054 0.000 1.469 309 W CA 1.065 58.448 57.345 0.062 0.000 0.975 309 W CB -2.190 27.309 29.460 0.065 0.000 2.622 309 W HN 1.163 nan 8.180 nan 0.000 1.500 310 G N -1.305 107.599 108.800 0.172 0.000 2.228 310 G HA2 -0.353 3.607 3.960 0.000 0.000 0.270 310 G HA3 -0.353 3.607 3.960 0.000 0.000 0.270 310 G C 0.215 175.183 174.900 0.114 0.000 0.976 310 G CA 0.494 45.669 45.100 0.126 0.000 0.636 310 G HN 0.438 nan 8.290 nan 0.000 0.542 311 L N 1.001 122.309 121.223 0.143 0.000 2.295 311 L HA 0.435 4.775 4.340 0.000 0.000 0.285 311 L C -2.125 174.774 176.870 0.049 0.000 1.035 311 L CA -2.329 52.575 54.840 0.106 0.000 0.806 311 L CB 1.736 43.881 42.059 0.143 0.000 1.214 311 L HN -0.166 nan 8.230 nan 0.000 0.426 312 P HA 0.022 nan 4.420 nan 0.000 0.267 312 P C -0.783 176.448 177.300 -0.116 0.000 1.205 312 P CA -0.061 63.010 63.100 -0.049 0.000 0.765 312 P CB 0.711 32.384 31.700 -0.045 0.000 0.828 313 V N 5.036 124.812 119.914 -0.230 0.000 2.427 313 V HA 0.227 4.347 4.120 0.000 0.000 0.286 313 V C 0.219 176.087 176.094 -0.377 0.000 1.034 313 V CA -0.472 61.585 62.300 -0.406 0.000 0.893 313 V CB 1.847 33.133 31.823 -0.894 0.000 0.982 313 V HN 0.202 nan 8.190 nan 0.000 0.452 314 V N 7.472 127.202 119.914 -0.307 0.000 2.313 314 V HA 0.370 4.490 4.120 0.000 0.000 0.278 314 V C -2.509 173.462 176.094 -0.205 0.000 1.017 314 V CA -1.659 60.499 62.300 -0.237 0.000 0.823 314 V CB 1.587 33.280 31.823 -0.217 0.000 1.010 314 V HN 0.788 nan 8.190 nan 0.000 0.443 315 P HA 0.409 nan 4.420 nan 0.000 0.270 315 P C -0.535 176.749 177.300 -0.027 0.000 1.551 315 P CA -0.211 62.848 63.100 -0.069 0.000 1.049 315 P CB 0.720 32.430 31.700 0.016 0.000 1.397 316 T N 0.635 115.174 114.554 -0.025 0.000 2.841 316 T HA 0.337 4.687 4.350 0.000 0.000 0.283 316 T C 0.923 175.624 174.700 0.001 0.000 1.000 316 T CA -0.949 61.141 62.100 -0.017 0.000 0.977 316 T CB 2.071 70.917 68.868 -0.037 0.000 0.979 316 T HN 0.108 nan 8.240 nan 0.000 0.446 317 K N 1.043 121.446 120.400 0.005 0.000 2.519 317 K HA 0.007 4.327 4.320 0.000 0.000 0.196 317 K C 2.162 178.764 176.600 0.003 0.000 1.041 317 K CA 0.613 56.905 56.287 0.009 0.000 0.954 317 K CB -0.198 32.308 32.500 0.009 0.000 0.774 317 K HN 0.713 nan 8.250 nan 0.000 0.480 318 A N 1.202 124.018 122.820 -0.006 0.000 1.930 318 A HA -0.142 4.178 4.320 0.000 0.000 0.217 318 A C 1.342 178.928 177.584 0.003 0.000 1.175 318 A CA 0.713 52.743 52.037 -0.011 0.000 0.627 318 A CB -0.144 18.841 19.000 -0.025 0.000 0.815 318 A HN 0.242 nan 8.150 nan 0.000 0.443 319 Q N 0.385 120.193 119.800 0.012 0.000 2.296 319 Q HA 0.526 4.866 4.340 0.000 0.000 0.262 319 Q C -0.036 175.990 176.000 0.043 0.000 0.981 319 Q CA 0.383 56.207 55.803 0.034 0.000 0.905 319 Q CB 0.684 29.452 28.738 0.049 0.000 1.186 319 Q HN 0.491 nan 8.270 nan 0.000 0.399 320 A N 3.513 126.362 122.820 0.049 0.000 2.406 320 A HA 0.554 4.874 4.320 0.000 0.000 0.243 320 A C -0.147 177.479 177.584 0.070 0.000 1.082 320 A CA 0.101 52.169 52.037 0.051 0.000 0.786 320 A CB -0.089 18.940 19.000 0.048 0.000 1.029 320 A HN 0.983 nan 8.150 nan 0.000 0.495 321 A N 0.135 122.989 122.820 0.057 0.000 2.477 321 A HA 0.504 4.824 4.320 0.000 0.000 0.246 321 A C 1.567 179.205 177.584 0.090 0.000 1.078 321 A CA 0.654 52.723 52.037 0.053 0.000 0.770 321 A CB -0.716 18.302 19.000 0.031 0.000 1.011 321 A HN 2.743 nan 8.150 nan 0.000 0.494 322 G N 1.946 110.804 108.800 0.098 0.000 2.179 322 G HA2 -0.207 3.753 3.960 0.000 0.000 0.260 322 G HA3 -0.207 3.753 3.960 0.000 0.000 0.260 322 G C 0.414 175.589 174.900 0.459 0.000 0.977 322 G CA 0.675 45.912 45.100 0.229 0.000 0.641 322 G HN 1.209 nan 8.290 nan 0.000 0.533 323 T N 0.926 115.685 114.554 0.342 0.000 2.895 323 T HA 0.693 5.043 4.350 0.000 0.000 0.283 323 T C -0.436 174.536 174.700 0.453 0.000 1.014 323 T CA 0.280 62.570 62.100 0.316 0.000 1.037 323 T CB 1.535 70.484 68.868 0.135 0.000 1.006 323 T HN 1.030 nan 8.240 nan 0.000 0.468 324 F N -0.910 119.157 119.950 0.195 0.000 2.613 324 F HA 0.825 5.352 4.527 0.000 0.000 0.310 324 F C -0.854 175.015 175.800 0.115 0.000 1.085 324 F CA -0.970 57.141 58.000 0.186 0.000 0.945 324 F CB 1.316 40.474 39.000 0.265 0.000 1.298 324 F HN 0.388 nan 8.300 nan 0.000 0.455 325 T N 2.387 117.080 114.554 0.231 0.000 2.928 325 T HA 0.672 5.022 4.350 0.000 0.000 0.296 325 T C -1.374 173.544 174.700 0.364 0.000 1.000 325 T CA -0.649 61.560 62.100 0.182 0.000 0.989 325 T CB 1.736 70.729 68.868 0.208 0.000 1.005 325 T HN 0.650 nan 8.240 nan 0.000 0.442 326 V N 1.667 121.755 119.914 0.290 0.000 2.789 326 V HA 1.027 5.147 4.120 0.000 0.000 0.311 326 V C 0.364 176.463 176.094 0.009 0.000 1.073 326 V CA -0.428 62.046 62.300 0.290 0.000 0.921 326 V CB 1.849 33.826 31.823 0.256 0.000 1.009 326 V HN 1.251 nan 8.190 nan 0.000 0.426 327 G N 1.811 110.510 108.800 -0.168 0.000 2.320 327 G HA2 0.495 4.455 3.960 0.000 0.000 0.296 327 G HA3 0.495 4.455 3.960 0.000 0.000 0.296 327 G C -0.305 174.281 174.900 -0.523 0.000 1.306 327 G CA -0.062 44.738 45.100 -0.501 0.000 0.836 327 G HN 1.086 nan 8.290 nan 0.000 0.517 328 G N -0.124 108.432 108.800 -0.407 0.000 3.860 328 G HA2 0.470 4.430 3.960 0.000 0.000 0.269 328 G HA3 0.470 4.430 3.960 0.000 0.000 0.269 328 G C 0.851 175.578 174.900 -0.289 0.000 1.112 328 G CA -0.228 44.713 45.100 -0.266 0.000 1.674 328 G HN 0.389 nan 8.290 nan 0.000 0.628 329 F N 1.316 121.214 119.950 -0.088 0.000 2.087 329 F HA -0.218 4.309 4.527 0.000 0.000 0.299 329 F C 2.566 178.279 175.800 -0.146 0.000 1.100 329 F CA 1.587 59.528 58.000 -0.098 0.000 1.226 329 F CB -0.069 38.887 39.000 -0.073 0.000 0.983 329 F HN 0.454 nan 8.300 nan 0.000 0.479 330 D N -0.800 119.635 120.400 0.059 0.000 2.403 330 D HA -0.168 4.472 4.640 0.000 0.000 0.227 330 D C 1.571 177.790 176.300 -0.135 0.000 0.995 330 D CA 0.962 54.933 54.000 -0.047 0.000 0.928 330 D CB -0.061 40.716 40.800 -0.039 0.000 0.887 330 D HN 0.368 nan 8.370 nan 0.000 0.529 331 M N -0.498 118.975 119.600 -0.211 0.000 2.069 331 M HA 0.373 4.853 4.480 0.000 0.000 0.208 331 M C 1.810 177.969 176.300 -0.235 0.000 1.459 331 M CA 0.840 55.956 55.300 -0.307 0.000 0.992 331 M CB 0.127 32.330 32.600 -0.661 0.000 1.566 331 M HN -0.047 nan 8.290 nan 0.000 0.571 332 A N -0.291 122.390 122.820 -0.232 0.000 1.898 332 A HA 0.159 4.479 4.320 0.000 0.000 0.216 332 A C 1.020 178.495 177.584 -0.183 0.000 1.181 332 A CA 1.462 53.453 52.037 -0.077 0.000 0.620 332 A CB -0.543 18.426 19.000 -0.052 0.000 0.819 332 A HN 0.442 nan 8.150 nan 0.000 0.442 333 S N -1.503 114.033 115.700 -0.273 0.000 2.566 333 S HA 0.595 5.065 4.470 0.000 0.000 0.298 333 S C -0.614 173.674 174.600 -0.520 0.000 1.083 333 S CA -0.583 57.331 58.200 -0.477 0.000 0.978 333 S CB 1.772 64.763 63.200 -0.349 0.000 1.073 333 S HN 0.526 nan 8.310 nan 0.000 0.491 334 Q N 1.398 120.788 119.800 -0.682 0.000 2.372 334 Q HA 0.641 4.981 4.340 0.000 0.000 0.273 334 Q C -1.860 173.841 176.000 -0.498 0.000 1.078 334 Q CA -0.653 54.807 55.803 -0.571 0.000 0.806 334 Q CB 1.583 29.952 28.738 -0.616 0.000 1.332 334 Q HN 0.499 nan 8.270 nan 0.000 0.435 335 V N 3.051 122.682 119.914 -0.471 0.000 2.481 335 V HA 0.409 4.529 4.120 0.000 0.000 0.286 335 V C -1.076 174.742 176.094 -0.459 0.000 1.042 335 V CA -0.343 61.767 62.300 -0.316 0.000 0.928 335 V CB 0.938 32.643 31.823 -0.198 0.000 0.986 335 V HN 0.714 nan 8.190 nan 0.000 0.462 336 W N 2.423 123.693 121.300 -0.050 0.000 2.362 336 W HA 0.449 5.109 4.660 0.000 0.000 0.316 336 W C -0.206 176.306 176.519 -0.012 0.000 1.024 336 W CA -0.593 56.739 57.345 -0.020 0.000 1.270 336 W CB 1.051 30.509 29.460 -0.002 0.000 1.273 336 W HN 0.466 nan 8.180 nan 0.000 0.424 337 D N 3.305 123.805 120.400 0.166 0.000 2.365 337 D HA 0.064 4.704 4.640 0.000 0.000 0.237 337 D C 1.337 177.714 176.300 0.128 0.000 1.190 337 D CA -0.110 53.953 54.000 0.106 0.000 0.867 337 D CB 1.510 42.337 40.800 0.045 0.000 1.050 337 D HN 0.315 nan 8.370 nan 0.000 0.491 338 R N 3.300 123.866 120.500 0.110 0.000 2.055 338 R HA 0.076 4.416 4.340 0.000 0.000 0.226 338 R C 0.480 176.817 176.300 0.061 0.000 1.135 338 R CA 1.050 57.201 56.100 0.086 0.000 0.959 338 R CB 0.202 30.542 30.300 0.067 0.000 0.854 338 R HN 0.455 nan 8.270 nan 0.000 0.431 339 M N 1.342 120.973 119.600 0.052 0.000 2.213 339 M HA 0.293 4.773 4.480 0.000 0.000 0.286 339 M C -1.562 174.760 176.300 0.035 0.000 1.008 339 M CA -0.772 54.551 55.300 0.040 0.000 0.937 339 M CB 1.731 34.352 32.600 0.035 0.000 1.600 339 M HN 0.035 nan 8.290 nan 0.000 0.450 340 D N 3.035 123.453 120.400 0.030 0.000 2.378 340 D HA 0.183 4.823 4.640 0.000 0.000 0.238 340 D C 0.028 176.343 176.300 0.025 0.000 1.180 340 D CA 0.384 54.398 54.000 0.024 0.000 0.895 340 D CB 1.010 41.822 40.800 0.020 0.000 1.192 340 D HN 0.775 nan 8.370 nan 0.000 0.438 341 A N 1.674 124.508 122.820 0.022 0.000 2.515 341 A HA 0.357 4.677 4.320 0.000 0.000 0.263 341 A C 0.197 177.800 177.584 0.032 0.000 1.096 341 A CA 0.336 52.390 52.037 0.028 0.000 0.769 341 A CB -0.036 18.979 19.000 0.024 0.000 1.040 341 A HN 0.418 nan 8.150 nan 0.000 0.505 342 T N 1.365 115.942 114.554 0.038 0.000 2.896 342 T HA 0.581 4.931 4.350 0.000 0.000 0.297 342 T C -0.798 173.930 174.700 0.046 0.000 1.108 342 T CA -0.481 61.642 62.100 0.037 0.000 1.004 342 T CB 1.766 70.653 68.868 0.031 0.000 1.159 342 T HN 0.491 nan 8.240 nan 0.000 0.499 343 V N 1.952 121.891 119.914 0.041 0.000 2.531 343 V HA 0.539 4.659 4.120 0.000 0.000 0.301 343 V C -0.529 175.588 176.094 0.037 0.000 1.034 343 V CA -0.762 61.564 62.300 0.045 0.000 0.865 343 V CB 1.755 33.602 31.823 0.040 0.000 0.995 343 V HN 0.866 nan 8.190 nan 0.000 0.424 344 E N 2.748 122.972 120.200 0.040 0.000 2.288 344 E HA 0.755 5.105 4.350 0.000 0.000 0.268 344 E C -1.546 175.074 176.600 0.033 0.000 0.885 344 E CA -0.740 55.678 56.400 0.031 0.000 0.767 344 E CB 2.946 32.660 29.700 0.024 0.000 1.220 344 E HN 0.436 nan 8.360 nan 0.000 0.427 345 V N 1.345 121.276 119.914 0.028 0.000 2.604 345 V HA 0.619 4.739 4.120 0.000 0.000 0.305 345 V C -0.587 175.520 176.094 0.022 0.000 1.043 345 V CA -0.654 61.664 62.300 0.031 0.000 0.888 345 V CB 1.835 33.679 31.823 0.035 0.000 0.995 345 V HN 0.612 nan 8.190 nan 0.000 0.429 346 S N 3.066 118.778 115.700 0.021 0.000 2.614 346 S HA 0.458 4.928 4.470 0.000 0.000 0.275 346 S C 0.254 174.869 174.600 0.025 0.000 1.161 346 S CA -0.760 57.447 58.200 0.012 0.000 0.969 346 S CB 1.327 64.520 63.200 -0.011 0.000 1.059 346 S HN 0.906 nan 8.310 nan 0.000 0.482 347 R N 2.783 123.309 120.500 0.043 0.000 2.393 347 R HA 0.411 4.751 4.340 0.000 0.000 0.244 347 R C 0.376 176.739 176.300 0.104 0.000 0.920 347 R CA 0.040 56.189 56.100 0.082 0.000 1.076 347 R CB -0.014 30.356 30.300 0.116 0.000 1.119 347 R HN 0.544 nan 8.270 nan 0.000 0.524 348 E N 1.132 121.353 120.200 0.036 0.000 2.476 348 E HA -0.019 4.331 4.350 0.000 0.000 0.199 348 E C -0.599 175.998 176.600 -0.005 0.000 1.021 348 E CA -0.211 56.190 56.400 0.001 0.000 0.907 348 E CB 0.318 29.966 29.700 -0.087 0.000 0.974 348 E HN 0.302 nan 8.360 nan 0.000 0.489 349 D N 1.126 121.518 120.400 -0.014 0.000 2.488 349 D HA -0.051 4.589 4.640 0.000 0.000 0.238 349 D C 0.626 176.904 176.300 -0.037 0.000 1.138 349 D CA 0.428 54.398 54.000 -0.049 0.000 0.873 349 D CB 0.520 41.269 40.800 -0.086 0.000 1.183 349 D HN -0.027 nan 8.370 nan 0.000 0.458 350 R N 2.011 122.479 120.500 -0.053 0.000 3.707 350 R HA -0.317 4.023 4.340 0.000 0.000 0.504 350 R C 0.210 176.513 176.300 0.005 0.000 0.241 350 R CA 2.258 58.337 56.100 -0.036 0.000 1.576 350 R CB -1.330 28.935 30.300 -0.059 0.000 0.924 350 R HN 0.802 nan 8.270 nan 0.000 0.597 351 D N 0.268 120.677 120.400 0.016 0.000 2.615 351 D HA 0.169 4.809 4.640 0.000 0.000 0.236 351 D C 0.263 176.598 176.300 0.058 0.000 1.233 351 D CA -0.253 53.773 54.000 0.044 0.000 0.829 351 D CB 0.058 40.876 40.800 0.031 0.000 1.024 351 D HN 0.242 nan 8.370 nan 0.000 0.490 352 N N 0.204 118.945 118.700 0.069 0.000 2.106 352 N HA -0.094 4.646 4.740 0.000 0.000 0.188 352 N C 0.945 176.523 175.510 0.115 0.000 1.029 352 N CA 0.665 53.762 53.050 0.078 0.000 0.848 352 N CB -0.392 38.139 38.487 0.073 0.000 1.007 352 N HN 0.238 nan 8.380 nan 0.000 0.423 353 F N 1.107 121.054 119.950 -0.004 0.000 2.202 353 F HA -0.113 4.414 4.527 0.000 0.000 0.301 353 F C 1.630 177.431 175.800 0.000 0.000 1.082 353 F CA 0.884 58.883 58.000 -0.002 0.000 1.313 353 F CB -0.065 38.932 39.000 -0.005 0.000 1.024 353 F HN -0.160 nan 8.300 nan 0.000 0.495 354 V N -0.525 119.403 119.914 0.024 0.000 3.461 354 V HA -0.081 4.039 4.120 0.000 0.000 0.267 354 V C 1.364 177.416 176.094 -0.069 0.000 1.186 354 V CA 1.209 63.474 62.300 -0.057 0.000 1.154 354 V CB -0.573 31.264 31.823 0.024 0.000 0.802 354 V HN 0.240 nan 8.190 nan 0.000 0.474 355 K N -0.252 120.120 120.400 -0.046 0.000 2.501 355 K HA 0.270 4.590 4.320 0.000 0.000 0.204 355 K C -0.178 176.401 176.600 -0.035 0.000 1.067 355 K CA -0.263 56.005 56.287 -0.032 0.000 1.060 355 K CB 0.520 33.020 32.500 0.000 0.000 0.873 355 K HN 0.316 nan 8.250 nan 0.000 0.540 356 N N 1.824 120.487 118.700 -0.063 0.000 2.708 356 N HA -0.159 4.581 4.740 0.000 0.000 0.255 356 N C -0.692 174.820 175.510 0.002 0.000 1.046 356 N CA 0.971 53.994 53.050 -0.046 0.000 0.715 356 N CB -0.522 37.933 38.487 -0.054 0.000 0.895 356 N HN 0.206 nan 8.380 nan 0.000 0.545 357 M N 0.442 120.058 119.600 0.028 0.000 2.664 357 M HA 0.529 5.009 4.480 0.000 0.000 0.314 357 M C -0.068 176.269 176.300 0.062 0.000 1.200 357 M CA -0.812 54.516 55.300 0.047 0.000 0.916 357 M CB 1.818 34.452 32.600 0.055 0.000 1.717 357 M HN 0.122 nan 8.290 nan 0.000 0.470 358 L N 0.915 122.178 121.223 0.067 0.000 2.406 358 L HA 0.501 4.841 4.340 0.000 0.000 0.272 358 L C -0.758 176.163 176.870 0.086 0.000 0.980 358 L CA 0.195 55.076 54.840 0.069 0.000 0.831 358 L CB 1.883 43.978 42.059 0.061 0.000 1.253 358 L HN 0.702 nan 8.230 nan 0.000 0.406 359 T N 6.123 120.723 114.554 0.077 0.000 2.743 359 T HA 0.571 4.921 4.350 0.000 0.000 0.292 359 T C 0.036 174.794 174.700 0.097 0.000 0.972 359 T CA -0.062 62.101 62.100 0.104 0.000 0.967 359 T CB 0.281 69.160 68.868 0.019 0.000 0.926 359 T HN 0.323 nan 8.240 nan 0.000 0.459 360 I N 4.261 124.912 120.570 0.135 0.000 2.321 360 I HA 0.405 4.575 4.170 0.000 0.000 0.291 360 I C -0.601 175.596 176.117 0.135 0.000 0.998 360 I CA -0.930 60.430 61.300 0.099 0.000 1.227 360 I CB 1.390 39.428 38.000 0.064 0.000 1.368 360 I HN 0.307 nan 8.210 nan 0.000 0.466 361 L N 7.773 129.061 121.223 0.108 0.000 2.322 361 L HA 0.526 4.866 4.340 0.000 0.000 0.281 361 L C -0.922 176.015 176.870 0.111 0.000 1.014 361 L CA -0.159 54.763 54.840 0.138 0.000 0.815 361 L CB 1.556 43.677 42.059 0.103 0.000 1.247 361 L HN 0.747 nan 8.230 nan 0.000 0.421 362 C N 6.353 125.744 119.300 0.151 0.000 2.335 362 C HA 0.716 5.176 4.460 0.000 0.000 0.318 362 C C -0.267 174.834 174.990 0.185 0.000 1.150 362 C CA -0.324 58.788 59.018 0.157 0.000 1.466 362 C CB -0.407 27.442 27.740 0.182 0.000 2.024 362 C HN 0.982 nan 8.230 nan 0.000 0.429 363 E N 3.677 123.946 120.200 0.115 0.000 2.316 363 E HA 0.790 5.140 4.350 0.000 0.000 0.258 363 E C -1.166 175.468 176.600 0.056 0.000 0.952 363 E CA -0.684 55.768 56.400 0.088 0.000 0.818 363 E CB 2.082 31.828 29.700 0.077 0.000 1.260 363 E HN 0.679 nan 8.360 nan 0.000 0.416 364 E N 0.357 120.581 120.200 0.041 0.000 2.478 364 E HA 0.194 4.544 4.350 0.000 0.000 0.293 364 E C -1.570 175.047 176.600 0.028 0.000 1.011 364 E CA -0.595 55.822 56.400 0.029 0.000 0.834 364 E CB 1.580 31.290 29.700 0.017 0.000 1.226 364 E HN 0.526 nan 8.360 nan 0.000 0.419 365 R N 3.918 124.438 120.500 0.033 0.000 2.387 365 R HA 0.577 4.917 4.340 0.000 0.000 0.314 365 R C -0.333 175.996 176.300 0.048 0.000 0.958 365 R CA -0.565 55.558 56.100 0.039 0.000 0.846 365 R CB 1.289 31.614 30.300 0.041 0.000 1.147 365 R HN 0.393 nan 8.270 nan 0.000 0.447 366 L N 0.938 122.191 121.223 0.050 0.000 2.235 366 L HA 0.899 5.239 4.340 0.000 0.000 0.260 366 L C -0.574 176.351 176.870 0.092 0.000 1.025 366 L CA -1.179 53.700 54.840 0.065 0.000 0.836 366 L CB 2.096 44.180 42.059 0.040 0.000 1.395 366 L HN 0.722 nan 8.230 nan 0.000 0.443 367 A N 1.622 124.516 122.820 0.123 0.000 2.521 367 A HA 0.536 4.856 4.320 0.000 0.000 0.298 367 A C -1.949 175.747 177.584 0.186 0.000 1.044 367 A CA -0.326 51.808 52.037 0.160 0.000 0.911 367 A CB 1.128 20.243 19.000 0.192 0.000 1.376 367 A HN 0.389 nan 8.150 nan 0.000 0.392 368 L N 2.597 123.895 121.223 0.125 0.000 2.296 368 L HA 0.903 5.243 4.340 0.000 0.000 0.286 368 L C 0.201 177.081 176.870 0.016 0.000 1.023 368 L CA 0.081 54.939 54.840 0.030 0.000 0.812 368 L CB 1.351 43.407 42.059 -0.005 0.000 1.223 368 L HN 1.177 nan 8.230 nan 0.000 0.421 369 A N 3.917 126.649 122.820 -0.147 0.000 2.337 369 A HA 0.719 5.039 4.320 0.000 0.000 0.331 369 A C -1.055 176.135 177.584 -0.656 0.000 1.137 369 A CA -0.498 51.384 52.037 -0.258 0.000 0.807 369 A CB 0.788 19.686 19.000 -0.169 0.000 1.250 369 A HN 0.795 nan 8.150 nan 0.000 0.468 370 H N 2.163 121.120 119.070 -0.189 0.000 2.854 370 H HA 0.214 4.770 4.556 0.000 0.000 0.275 370 H C -0.299 175.081 175.328 0.086 0.000 1.198 370 H CA -0.062 55.938 56.048 -0.080 0.000 1.489 370 H CB 0.471 30.276 29.762 0.072 0.000 1.519 370 H HN 0.862 nan 8.280 nan 0.000 0.503 371 Y N 1.371 121.668 120.300 -0.005 0.000 2.220 371 Y HA -0.061 4.489 4.550 0.000 0.000 0.291 371 Y C 0.662 176.652 175.900 0.150 0.000 1.129 371 Y CA 0.372 58.501 58.100 0.048 0.000 1.161 371 Y CB 0.425 38.902 38.460 0.029 0.000 0.997 371 Y HN 0.025 nan 8.280 nan 0.000 0.522 372 R N -0.346 120.339 120.500 0.309 0.000 2.547 372 R HA 0.229 4.569 4.340 0.000 0.000 0.280 372 R C -2.510 173.892 176.300 0.170 0.000 1.630 372 R CA -1.494 54.754 56.100 0.248 0.000 1.470 372 R CB 0.662 31.157 30.300 0.324 0.000 1.178 372 R HN -0.031 nan 8.270 nan 0.000 0.591 373 P HA -0.108 nan 4.420 nan 0.000 0.222 373 P C 0.571 177.884 177.300 0.022 0.000 1.147 373 P CA 1.167 64.305 63.100 0.063 0.000 0.790 373 P CB 0.413 32.145 31.700 0.052 0.000 0.780 374 T N -1.036 113.540 114.554 0.036 0.000 3.007 374 T HA -0.036 4.314 4.350 0.000 0.000 0.270 374 T C 1.558 176.254 174.700 -0.007 0.000 1.107 374 T CA 1.221 63.323 62.100 0.002 0.000 1.118 374 T CB -0.507 68.358 68.868 -0.004 0.000 0.889 374 T HN 0.083 nan 8.240 nan 0.000 0.506 375 A N 0.870 123.708 122.820 0.030 0.000 2.411 375 A HA 0.498 4.818 4.320 0.000 0.000 0.251 375 A C 0.419 177.951 177.584 -0.087 0.000 1.317 375 A CA -0.197 51.856 52.037 0.027 0.000 0.904 375 A CB -0.367 18.747 19.000 0.190 0.000 0.993 375 A HN 0.500 nan 8.150 nan 0.000 0.504 376 I N 1.318 121.831 120.570 -0.095 0.000 2.512 376 I HA 0.365 4.535 4.170 0.000 0.000 0.287 376 I C -1.209 174.855 176.117 -0.088 0.000 1.069 376 I CA -0.649 60.559 61.300 -0.154 0.000 1.056 376 I CB 1.911 39.822 38.000 -0.149 0.000 1.229 376 I HN -0.029 nan 8.210 nan 0.000 0.429 377 I N 5.602 126.132 120.570 -0.067 0.000 2.530 377 I HA 0.508 4.678 4.170 0.000 0.000 0.297 377 I C -0.282 175.772 176.117 -0.105 0.000 1.011 377 I CA -0.710 60.569 61.300 -0.036 0.000 1.107 377 I CB 1.757 39.791 38.000 0.056 0.000 1.285 377 I HN 0.591 nan 8.210 nan 0.000 0.436 378 K N 2.881 123.172 120.400 -0.182 0.000 2.426 378 K HA 0.817 5.137 4.320 0.000 0.000 0.251 378 K C -0.843 175.442 176.600 -0.525 0.000 0.941 378 K CA -0.471 55.600 56.287 -0.360 0.000 0.808 378 K CB 2.927 35.313 32.500 -0.190 0.000 1.265 378 K HN 0.909 nan 8.250 nan 0.000 0.432 379 G N 0.522 108.727 108.800 -0.991 0.000 2.600 379 G HA2 0.468 4.428 3.960 0.000 0.000 0.293 379 G HA3 0.468 4.428 3.960 0.000 0.000 0.293 379 G C -1.612 173.074 174.900 -0.357 0.000 1.408 379 G CA -0.520 44.138 45.100 -0.738 0.000 0.782 379 G HN 0.418 nan 8.290 nan 0.000 0.482 380 T N 0.647 115.226 114.554 0.042 0.000 2.879 380 T HA 0.452 4.802 4.350 0.000 0.000 0.290 380 T C -1.006 173.827 174.700 0.223 0.000 0.993 380 T CA -0.221 62.001 62.100 0.203 0.000 0.975 380 T CB 1.127 70.074 68.868 0.132 0.000 0.981 380 T HN 0.292 nan 8.240 nan 0.000 0.439 381 F N 2.441 122.518 119.950 0.211 0.000 2.494 381 F HA 0.209 4.736 4.527 0.000 0.000 0.369 381 F C 1.338 177.187 175.800 0.081 0.000 1.098 381 F CA -0.083 57.978 58.000 0.101 0.000 1.154 381 F CB 0.219 39.253 39.000 0.057 0.000 1.103 381 F HN 0.386 nan 8.300 nan 0.000 0.549 382 S N 2.774 118.589 115.700 0.192 0.000 2.481 382 S HA 0.410 4.880 4.470 0.000 0.000 0.276 382 S C 0.103 174.788 174.600 0.141 0.000 1.247 382 S CA -0.623 57.664 58.200 0.144 0.000 1.053 382 S CB 0.396 63.659 63.200 0.106 0.000 0.925 382 S HN 0.701 nan 8.310 nan 0.000 0.491 383 S N 0.000 115.771 115.700 0.118 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.255 58.200 0.092 0.000 1.107 383 S CB 0.000 63.252 63.200 0.086 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517