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 2frp_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 3.360 124.582 121.223 -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 0.298 55.136 54.840 -0.002 0.000 0.892 105 L CB 0.652 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 0.305 109.103 108.800 -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 0.253 175.151 174.900 -0.003 0.000 1.416 106 G CA 0.089 45.188 45.100 -0.003 0.000 1.052 106 G HN 0.391 nan 8.290 nan 0.000 0.542 107 S N 0.154 115.852 115.700 -0.003 0.000 2.559 107 S HA 0.140 4.610 4.470 0.000 0.000 0.226 107 S C 0.425 175.023 174.600 -0.003 0.000 1.000 107 S CA -0.322 57.876 58.200 -0.003 0.000 0.948 107 S CB -0.081 63.117 63.200 -0.004 0.000 0.870 107 S HN 0.734 nan 8.310 nan 0.000 0.497 108 D N 1.573 121.972 120.400 -0.003 0.000 2.414 108 D HA 0.299 4.939 4.640 0.000 0.000 0.251 108 D C 1.435 177.733 176.300 -0.003 0.000 1.252 108 D CA -0.028 53.971 54.000 -0.003 0.000 0.999 108 D CB 0.636 41.434 40.800 -0.003 0.000 1.093 108 D HN 0.042 nan 8.370 nan 0.000 0.515 109 A N 0.331 123.150 122.820 -0.003 0.000 1.883 109 A HA -0.239 4.081 4.320 0.000 0.000 0.217 109 A C 1.733 179.315 177.584 -0.003 0.000 1.186 109 A CA 1.860 53.895 52.037 -0.003 0.000 0.624 109 A CB -0.654 18.344 19.000 -0.003 0.000 0.822 109 A HN 0.626 nan 8.150 nan 0.000 0.444 110 D N -0.002 120.397 120.400 -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 1.402 55.400 54.000 -0.002 0.000 0.840 110 D CB -0.136 40.662 40.800 -0.002 0.000 0.947 110 D HN 0.408 nan 8.370 nan 0.000 0.452 111 S N -0.501 115.197 115.700 -0.003 0.000 2.414 111 S HA 0.440 4.910 4.470 0.000 0.000 0.267 111 S C 0.918 175.516 174.600 -0.003 0.000 1.165 111 S CA -0.201 57.997 58.200 -0.003 0.000 1.028 111 S CB 0.830 64.029 63.200 -0.003 0.000 1.154 111 S HN 0.177 nan 8.310 nan 0.000 0.472 112 A N 0.568 123.386 122.820 -0.003 0.000 2.503 112 A HA 0.400 4.720 4.320 0.000 0.000 0.263 112 A C 1.473 179.055 177.584 -0.003 0.000 1.360 112 A CA 0.279 52.315 52.037 -0.003 0.000 0.969 112 A CB -1.309 17.689 19.000 -0.003 0.000 1.000 112 A HN 0.742 nan 8.150 nan 0.000 0.530 113 G N -0.793 108.005 108.800 -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 1.447 176.344 174.900 -0.004 0.000 1.128 113 G CA 1.009 46.106 45.100 -0.004 0.000 0.784 113 G HN 0.509 nan 8.290 nan 0.000 0.542 114 S N 0.455 116.153 115.700 -0.004 0.000 2.419 114 S HA -0.033 4.437 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 0.296 nan 8.310 nan 0.000 0.492 115 L N 0.749 121.970 121.223 -0.004 0.000 2.275 115 L HA 0.112 4.452 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 -0.253 41.804 42.059 -0.004 0.000 0.919 115 L HN 0.240 nan 8.230 nan 0.000 0.443 116 I N 0.115 120.682 120.570 -0.004 0.000 2.325 116 I HA 0.101 4.271 4.170 0.000 0.000 0.291 116 I C 0.081 176.194 176.117 -0.006 0.000 1.019 116 I CA -0.106 61.191 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 0.042 nan 8.210 nan 0.000 0.485 117 Q N 7.187 126.984 119.800 -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 1.863 30.597 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 -0.318 176.976 177.300 -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 32.133 31.700 -0.010 0.000 0.820 119 M N 3.038 122.632 119.600 -0.010 0.000 2.188 119 M HA 0.031 4.511 4.480 0.000 0.000 0.354 119 M C -0.011 176.281 176.300 -0.013 0.000 1.342 119 M CA -0.213 55.081 55.300 -0.010 0.000 1.117 119 M CB 0.395 32.989 32.600 -0.010 0.000 1.670 119 M HN 0.288 nan 8.290 nan 0.000 0.466 120 Q N 4.483 124.275 119.800 -0.014 0.000 2.314 120 Q HA 0.291 4.631 4.340 0.000 0.000 0.258 120 Q C -0.583 175.406 176.000 -0.018 0.000 0.954 120 Q CA 0.040 55.832 55.803 -0.017 0.000 0.890 120 Q CB 1.023 29.750 28.738 -0.018 0.000 1.210 120 Q HN 0.614 nan 8.270 nan 0.000 0.410 121 I N 4.884 125.441 120.570 -0.021 0.000 2.287 121 I HA 0.208 4.378 4.170 0.000 0.000 0.290 121 I C -1.920 174.181 176.117 -0.026 0.000 1.069 121 I CA -2.225 59.062 61.300 -0.022 0.000 1.237 121 I CB 0.147 38.133 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 0.354 177.637 177.300 -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 2.117 110.893 108.800 -0.041 0.000 2.440 123 G HA2 0.048 4.008 3.960 0.000 0.000 0.684 123 G HA3 0.048 4.008 3.960 0.000 0.000 0.684 123 G C -1.718 173.138 174.900 -0.075 0.000 1.309 123 G CA -0.789 44.281 45.100 -0.049 0.000 0.931 123 G HN 0.664 nan 8.290 nan 0.000 0.612 124 I N -0.222 120.290 120.570 -0.098 0.000 2.740 124 I HA 0.749 4.919 4.170 0.000 0.000 0.303 124 I C -0.221 175.844 176.117 -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 39.478 38.000 -0.319 0.000 1.249 124 I HN 0.514 nan 8.210 nan 0.000 0.433 125 I N 7.318 127.846 120.570 -0.070 0.000 2.306 125 I HA 0.284 4.454 4.170 0.000 0.000 0.288 125 I C -0.137 175.987 176.117 0.013 0.000 1.036 125 I CA -0.244 61.041 61.300 -0.024 0.000 1.221 125 I CB 1.015 39.002 38.000 -0.021 0.000 1.385 125 I HN 0.462 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 -1.936 174.378 176.300 0.024 0.000 1.180 126 M CA -1.394 53.953 55.300 0.078 0.000 1.127 126 M CB 0.737 33.385 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 -0.189 177.102 177.300 -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 0.445 109.244 108.800 -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 1.264 178.087 176.870 -0.078 0.000 1.125 129 L CA -0.559 54.137 54.840 -0.240 0.000 0.890 129 L CB 0.163 42.042 42.059 -0.299 0.000 1.251 129 L HN 0.576 nan 8.230 nan 0.000 0.445 130 R N 3.976 124.529 120.500 0.089 0.000 2.585 130 R HA 0.033 4.373 4.340 0.000 0.000 0.275 130 R C 0.021 176.388 176.300 0.112 0.000 1.018 130 R CA -0.161 56.019 56.100 0.133 0.000 1.072 130 R CB 0.363 30.781 30.300 0.196 0.000 0.953 130 R HN 0.634 nan 8.270 nan 0.000 0.419 131 R N 4.995 125.524 120.500 0.049 0.000 2.316 131 R HA 0.131 4.471 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 55.798 56.100 0.026 0.000 0.959 131 R CB 0.396 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 4.766 126.010 121.223 0.035 0.000 2.416 132 L HA 0.245 4.585 4.340 0.000 0.000 0.272 132 L C 0.759 177.615 176.870 -0.024 0.000 1.161 132 L CA 0.147 54.995 54.840 0.013 0.000 0.845 132 L CB 1.171 43.246 42.059 0.026 0.000 1.119 132 L HN 0.902 nan 8.230 nan 0.000 0.464 133 T N -1.524 113.002 114.554 -0.046 0.000 2.589 133 T HA 0.545 4.895 4.350 0.000 0.000 0.261 133 T C 1.022 175.666 174.700 -0.093 0.000 0.936 133 T CA -0.346 61.708 62.100 -0.077 0.000 1.202 133 T CB 1.137 69.947 68.868 -0.096 0.000 1.576 133 T HN 0.464 nan 8.240 nan 0.000 0.464 134 I N 0.041 120.529 120.570 -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 2.526 63.735 61.300 -0.152 0.000 0.733 134 I CB -1.090 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 1.529 121.976 120.500 -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 2.119 58.169 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 0.918 121.264 120.400 -0.089 0.000 2.277 136 D HA -0.015 4.625 4.640 0.000 0.000 0.208 136 D C 1.856 178.100 176.300 -0.092 0.000 0.962 136 D CA 0.813 54.763 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 0.344 55.118 54.840 -0.109 0.000 0.804 137 L CB -0.051 41.867 42.059 -0.234 0.000 0.937 137 L HN -0.111 nan 8.230 nan 0.000 0.450 138 L N -0.186 120.996 121.223 -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 -0.682 54.105 54.840 -0.087 0.000 0.803 138 L CB 0.689 42.683 42.059 -0.110 0.000 1.161 138 L HN -0.057 nan 8.230 nan 0.000 0.462 139 A N 1.518 124.223 122.820 -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 -0.278 51.624 52.037 -0.225 0.000 0.789 139 A CB 0.190 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 0.655 120.288 119.800 -0.278 0.000 2.282 140 Q HA 0.615 4.955 4.340 0.000 0.000 0.260 140 Q C -0.039 175.727 176.000 -0.390 0.000 0.964 140 Q CA -0.469 55.147 55.803 -0.311 0.000 0.880 140 Q CB 2.316 30.941 28.738 -0.187 0.000 1.286 140 Q HN 0.890 nan 8.270 nan 0.000 0.445 141 G N 1.569 110.048 108.800 -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 -1.127 173.692 174.900 -0.136 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 0.305 120.873 120.500 0.114 0.000 2.428 142 R HA 0.751 5.091 4.340 0.000 0.000 0.294 142 R C -0.393 176.141 176.300 0.389 0.000 1.000 142 R CA -0.586 55.648 56.100 0.223 0.000 0.960 142 R CB 1.975 32.345 30.300 0.117 0.000 1.076 142 R HN 0.496 nan 8.270 nan 0.000 0.475 143 T N -0.928 113.801 114.554 0.292 0.000 2.804 143 T HA 0.339 4.689 4.350 0.000 0.000 0.290 143 T C -0.367 174.382 174.700 0.082 0.000 1.099 143 T CA -0.469 61.731 62.100 0.168 0.000 1.011 143 T CB 1.347 70.272 68.868 0.094 0.000 1.291 143 T HN 0.613 nan 8.240 nan 0.000 0.523 144 S N 0.091 115.806 115.700 0.025 0.000 3.078 144 S HA 0.398 4.868 4.470 0.000 0.000 0.248 144 S C -0.153 174.444 174.600 -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 0.975 116.661 115.700 -0.023 0.000 2.648 145 S HA 0.490 4.960 4.470 0.000 0.000 0.305 145 S C 0.737 175.325 174.600 -0.021 0.000 1.094 145 S CA -0.647 57.533 58.200 -0.033 0.000 0.983 145 S CB 1.536 64.697 63.200 -0.065 0.000 1.101 145 S HN 0.340 nan 8.310 nan 0.000 0.514 146 N N 0.883 119.572 118.700 -0.019 0.000 2.459 146 N HA 0.089 4.829 4.740 0.000 0.000 0.181 146 N C 0.166 175.671 175.510 -0.009 0.000 1.046 146 N CA 0.911 53.956 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 0.640 nan 8.380 nan 0.000 0.444 147 A N -0.179 122.626 122.820 -0.026 0.000 2.493 147 A HA 0.623 4.943 4.320 0.000 0.000 0.300 147 A C -1.888 175.658 177.584 -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 20.024 19.000 -0.018 0.000 1.316 147 A HN 0.094 nan 8.150 nan 0.000 0.469 148 L N 0.575 121.769 121.223 -0.048 0.000 2.555 148 L HA 0.446 4.786 4.340 0.000 0.000 0.264 148 L C -1.099 175.773 176.870 0.005 0.000 0.972 148 L CA -0.256 54.537 54.840 -0.079 0.000 0.876 148 L CB 1.694 43.638 42.059 -0.191 0.000 1.216 148 L HN 0.874 nan 8.230 nan 0.000 0.415 149 E N 3.376 123.550 120.200 -0.044 0.000 2.152 149 E HA 0.348 4.698 4.350 0.000 0.000 0.285 149 E C -1.303 175.286 176.600 -0.017 0.000 1.043 149 E CA 0.075 56.430 56.400 -0.075 0.000 0.839 149 E CB 0.666 30.315 29.700 -0.085 0.000 1.069 149 E HN 0.377 nan 8.360 nan 0.000 0.399 150 Y N 1.275 121.541 120.300 -0.057 0.000 2.790 150 Y HA 0.784 5.334 4.550 0.000 0.000 0.323 150 Y C -1.033 174.829 175.900 -0.064 0.000 1.230 150 Y CA -1.454 56.603 58.100 -0.071 0.000 1.121 150 Y CB 0.687 39.134 38.460 -0.023 0.000 1.328 150 Y HN 0.131 nan 8.280 nan 0.000 0.514 151 V N -0.422 119.600 119.914 0.181 0.000 2.971 151 V HA 0.834 4.954 4.120 0.000 0.000 0.309 151 V C -1.249 174.948 176.094 0.172 0.000 1.130 151 V CA -1.302 61.019 62.300 0.035 0.000 0.964 151 V CB 1.859 33.549 31.823 -0.222 0.000 1.029 151 V HN 1.152 nan 8.190 nan 0.000 0.427 152 R N 1.329 121.953 120.500 0.207 0.000 2.538 152 R HA 0.557 4.897 4.340 0.000 0.000 0.292 152 R C -0.509 175.980 176.300 0.315 0.000 1.008 152 R CA -0.562 55.700 56.100 0.270 0.000 0.896 152 R CB 2.283 32.798 30.300 0.360 0.000 1.187 152 R HN 0.925 nan 8.270 nan 0.000 0.440 153 E N 2.323 122.744 120.200 0.370 0.000 2.752 153 E HA -0.165 4.185 4.350 0.000 0.000 0.241 153 E C -0.215 176.514 176.600 0.215 0.000 1.016 153 E CA 0.367 57.003 56.400 0.394 0.000 0.952 153 E CB 0.678 30.570 29.700 0.320 0.000 0.921 153 E HN 0.659 nan 8.360 nan 0.000 0.515 154 E N 3.100 123.394 120.200 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 0.658 57.112 56.400 0.090 0.000 0.828 154 E CB 0.611 30.355 29.700 0.074 0.000 0.800 154 E HN 0.331 nan 8.360 nan 0.000 0.460 155 V N 1.486 121.399 119.914 -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 -0.797 61.505 62.300 0.003 0.000 0.863 155 V CB 1.564 33.377 31.823 -0.017 0.000 0.999 155 V HN 0.137 nan 8.190 nan 0.000 0.423 156 F N 3.947 123.838 119.950 -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 -0.490 57.444 58.000 -0.109 0.000 1.132 156 F CB 1.091 40.040 39.000 -0.086 0.000 1.291 156 F HN 0.472 nan 8.300 nan 0.000 0.496 157 T N 5.182 119.808 114.554 0.121 0.000 2.992 157 T HA 0.063 4.413 4.350 0.000 0.000 0.299 157 T C -0.024 174.805 174.700 0.215 0.000 1.027 157 T CA -0.294 61.879 62.100 0.120 0.000 1.001 157 T CB -0.629 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 3.143 122.061 118.700 0.364 0.000 2.411 158 N HA 0.130 4.870 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 -0.208 53.046 53.050 0.341 0.000 0.954 158 N CB 0.417 39.000 38.487 0.160 0.000 1.085 158 N HN 0.274 nan 8.380 nan 0.000 0.485 159 N N 1.863 120.626 118.700 0.105 0.000 2.177 159 N HA 0.122 4.862 4.740 0.000 0.000 0.218 159 N C -0.636 174.898 175.510 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 1.148 124.003 122.820 0.057 0.000 2.567 160 A HA 0.198 4.518 4.320 0.000 0.000 0.240 160 A C 0.080 177.677 177.584 0.022 0.000 1.053 160 A CA 0.706 52.767 52.037 0.040 0.000 0.755 160 A CB 0.021 19.050 19.000 0.049 0.000 0.978 160 A HN 0.303 nan 8.150 nan 0.000 0.507 161 D N 0.568 120.977 120.400 0.015 0.000 2.665 161 D HA 0.391 5.031 4.640 0.000 0.000 0.287 161 D C -1.006 175.298 176.300 0.007 0.000 1.266 161 D CA -0.447 53.558 54.000 0.009 0.000 0.830 161 D CB 1.368 42.172 40.800 0.007 0.000 1.356 161 D HN 0.389 nan 8.370 nan 0.000 0.437 162 V N 1.279 121.195 119.914 0.004 0.000 2.529 162 V HA 0.290 4.410 4.120 0.000 0.000 0.292 162 V C 0.058 176.154 176.094 0.003 0.000 1.028 162 V CA -0.220 62.082 62.300 0.003 0.000 1.074 162 V CB 0.783 32.607 31.823 0.002 0.000 0.958 162 V HN 0.360 nan 8.190 nan 0.000 0.481 163 V N 4.788 124.704 119.914 0.003 0.000 2.435 163 V HA 0.677 4.797 4.120 0.000 0.000 0.290 163 V C 0.633 176.728 176.094 0.002 0.000 1.030 163 V CA -0.565 61.736 62.300 0.003 0.000 0.881 163 V CB 1.482 33.307 31.823 0.003 0.000 0.983 163 V HN 1.028 nan 8.190 nan 0.000 0.445 164 A N 3.382 126.203 122.820 0.001 0.000 2.366 164 A HA 0.380 4.700 4.320 0.000 0.000 0.249 164 A C 0.334 177.919 177.584 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 0.026 120.227 120.200 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 0.151 56.552 56.400 0.001 0.000 0.903 165 E CB 0.099 29.799 29.700 0.001 0.000 0.963 165 E HN 0.580 nan 8.360 nan 0.000 0.432 166 K N -0.290 120.110 120.400 0.000 0.000 3.349 166 K HA -0.259 4.061 4.320 0.000 0.000 0.310 166 K C -0.495 176.105 176.600 -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 0.616 123.436 122.820 -0.000 0.000 2.248 167 A HA 0.661 4.981 4.320 0.000 0.000 0.316 167 A C -0.198 177.386 177.584 -0.001 0.000 1.101 167 A CA -0.659 51.378 52.037 -0.001 0.000 0.875 167 A CB 0.721 19.720 19.000 -0.000 0.000 1.207 167 A HN 0.225 nan 8.150 nan 0.000 0.504 168 L N 0.726 121.948 121.223 -0.002 0.000 2.290 168 L HA 0.336 4.676 4.340 0.000 0.000 0.284 168 L C -0.046 176.823 176.870 -0.002 0.000 1.078 168 L CA -0.530 54.309 54.840 -0.002 0.000 0.815 168 L CB 0.831 42.888 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 0.275 4.595 4.320 0.000 0.000 0.258 169 K C -2.288 174.311 176.600 -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 0.110 nan 4.420 nan 0.000 0.280 170 P C -1.326 175.971 177.300 -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 32.521 31.700 0.006 0.000 0.913 171 E N 1.922 122.115 120.200 -0.012 0.000 2.134 171 E HA 0.375 4.725 4.350 0.000 0.000 0.278 171 E C -0.947 175.633 176.600 -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 3.851 119.523 115.700 -0.048 0.000 2.502 172 S HA 0.423 4.893 4.470 0.000 0.000 0.304 172 S C -0.789 173.711 174.600 -0.167 0.000 1.097 172 S CA -1.080 57.076 58.200 -0.073 0.000 1.045 172 S CB 1.654 64.845 63.200 -0.015 0.000 1.019 172 S HN 0.560 nan 8.310 nan 0.000 0.481 173 D N 1.403 121.675 120.400 -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 1.353 42.032 40.800 -0.201 0.000 1.297 173 D HN 0.560 nan 8.370 nan 0.000 0.490 174 I N 0.882 121.107 120.570 -0.574 0.000 2.382 174 I HA 0.161 4.331 4.170 0.000 0.000 0.286 174 I C -0.312 175.285 176.117 -0.867 0.000 1.002 174 I CA -0.544 60.293 61.300 -0.771 0.000 1.135 174 I CB 1.836 39.306 38.000 -0.883 0.000 1.288 174 I HN 0.191 nan 8.210 nan 0.000 0.448 175 T N 6.818 121.011 114.554 -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 -0.330 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 -0.192 0.000 0.936 175 T HN 0.202 nan 8.240 nan 0.000 0.463 176 F N 0.476 120.415 119.950 -0.017 0.000 2.508 176 F HA 0.767 5.294 4.527 0.000 0.000 0.325 176 F C 0.523 176.323 175.800 0.000 0.000 1.090 176 F CA -1.947 56.057 58.000 0.006 0.000 0.945 176 F CB 0.881 39.893 39.000 0.019 0.000 1.156 176 F HN 0.329 nan 8.300 nan 0.000 0.463 177 S N 1.003 116.837 115.700 0.223 0.000 2.586 177 S HA 0.323 4.793 4.470 0.000 0.000 0.274 177 S C -0.364 174.268 174.600 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 3.450 123.842 120.400 -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 -0.453 55.773 56.287 -0.100 0.000 0.966 178 K CB 0.167 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 -0.124 55.405 55.803 -0.457 0.000 0.895 179 Q CB 2.077 30.586 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 -0.399 0.000 2.812 180 T HA 0.570 4.920 4.350 0.000 0.000 0.282 180 T C -0.773 173.904 174.700 -0.038 0.000 0.990 180 T CA -0.617 61.334 62.100 -0.248 0.000 0.960 180 T CB 1.376 70.169 68.868 -0.124 0.000 0.948 180 T HN 0.548 nan 8.240 nan 0.000 0.438 181 A N 4.301 127.199 122.820 0.130 0.000 2.341 181 A HA 0.512 4.832 4.320 0.000 0.000 0.326 181 A C 0.365 178.016 177.584 0.112 0.000 1.402 181 A CA -0.837 51.339 52.037 0.231 0.000 0.957 181 A CB -0.029 19.210 19.000 0.398 0.000 1.151 181 A HN 0.755 nan 8.150 nan 0.000 0.533 182 N N 0.990 119.739 118.700 0.081 0.000 2.508 182 N HA 0.190 4.930 4.740 0.000 0.000 0.264 182 N C -0.361 175.184 175.510 0.059 0.000 1.216 182 N CA -0.062 53.018 53.050 0.050 0.000 0.943 182 N CB 1.483 39.993 38.487 0.039 0.000 1.113 182 N HN 0.295 nan 8.380 nan 0.000 0.447 183 V N 3.172 123.111 119.914 0.042 0.000 2.353 183 V HA 0.108 4.228 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 -0.359 61.970 62.300 0.048 0.000 0.896 183 V CB 0.164 32.009 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 34.251 32.500 0.038 0.000 1.060 184 K HN 0.539 nan 8.250 nan 0.000 0.449 185 T N 2.008 116.579 114.554 0.029 0.000 2.807 185 T HA 0.588 4.938 4.350 0.000 0.000 0.279 185 T C 0.222 174.935 174.700 0.022 0.000 0.993 185 T CA -0.591 61.526 62.100 0.028 0.000 0.970 185 T CB 0.719 69.607 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 0.836 5.006 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 4.572 127.393 122.820 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 1.588 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 -1.836 117.290 119.070 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 0.075 0.000 1.160 188 H CB 0.937 30.667 29.762 -0.053 0.000 1.865 188 H HN 1.368 nan 8.280 nan 0.000 0.521 189 W N 0.729 122.028 121.300 -0.002 0.000 3.029 189 W HA 0.701 5.361 4.660 0.000 0.000 0.339 189 W C -2.155 174.299 176.519 -0.108 0.000 1.198 189 W CA -1.324 55.976 57.345 -0.076 0.000 1.148 189 W CB 0.988 30.442 29.460 -0.012 0.000 1.451 189 W HN 0.449 nan 8.180 nan 0.000 0.564 190 V N 1.692 121.666 119.914 0.099 0.000 2.577 190 V HA 0.224 4.344 4.120 0.000 0.000 0.303 190 V C -0.380 175.840 176.094 0.209 0.000 1.042 190 V CA -0.687 61.598 62.300 -0.023 0.000 0.872 190 V CB 1.598 33.373 31.823 -0.080 0.000 0.998 190 V HN 0.619 nan 8.190 nan 0.000 0.423 191 Q N 3.149 123.073 119.800 0.207 0.000 2.421 191 Q HA 0.703 5.043 4.340 0.000 0.000 0.242 191 Q C -0.325 175.748 176.000 0.121 0.000 1.024 191 Q CA -0.285 55.677 55.803 0.264 0.000 0.891 191 Q CB 1.240 30.217 28.738 0.398 0.000 1.222 191 Q HN 0.955 nan 8.270 nan 0.000 0.483 192 A N 2.791 125.670 122.820 0.097 0.000 2.322 192 A HA 0.592 4.912 4.320 0.000 0.000 0.327 192 A C -0.516 177.101 177.584 0.055 0.000 1.134 192 A CA -0.632 51.442 52.037 0.062 0.000 0.831 192 A CB 1.831 20.862 19.000 0.052 0.000 1.288 192 A HN 0.636 nan 8.150 nan 0.000 0.472 193 S N -0.628 115.096 115.700 0.040 0.000 2.548 193 S HA 0.177 4.647 4.470 0.000 0.000 0.277 193 S C 1.250 175.867 174.600 0.028 0.000 1.315 193 S CA -0.299 57.919 58.200 0.030 0.000 1.050 193 S CB 0.450 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 1.766 178.075 176.300 0.014 0.000 1.088 194 R CA 1.412 57.525 56.100 0.022 0.000 0.985 194 R CB -0.189 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 -0.136 119.669 119.800 0.008 0.000 2.050 195 Q HA -0.113 4.227 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 1.907 57.713 55.803 0.004 0.000 0.840 195 Q CB -0.161 28.577 28.738 0.000 0.000 0.898 195 Q HN 0.162 nan 8.270 nan 0.000 0.424 196 V N 0.081 120.001 119.914 0.011 0.000 2.343 196 V HA -0.278 3.842 4.120 0.000 0.000 0.247 196 V C 2.075 178.179 176.094 0.016 0.000 1.051 196 V CA 1.567 63.874 62.300 0.012 0.000 1.036 196 V CB -0.604 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 1.570 56.886 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 0.405 nan 8.290 nan 0.000 0.417 198 D N 0.236 120.646 120.400 0.017 0.000 2.183 198 D HA -0.089 4.551 4.640 0.000 0.000 0.205 198 D C 1.440 177.745 176.300 0.009 0.000 0.962 198 D CA 0.878 54.887 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 0.816 121.220 120.400 0.006 0.000 2.149 199 D HA -0.027 4.613 4.640 0.000 0.000 0.201 199 D C 0.714 177.015 176.300 0.000 0.000 0.972 199 D CA 0.558 54.559 54.000 0.002 0.000 0.835 199 D CB 0.158 40.958 40.800 -0.000 0.000 0.966 199 D HN 0.020 nan 8.370 nan 0.000 0.476 200 A N 1.183 124.005 122.820 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 -1.266 50.771 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 1.487 178.801 177.300 0.022 0.000 1.180 201 P CA 1.931 65.039 63.100 0.014 0.000 0.935 201 P CB -0.155 31.550 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 0.072 4.552 4.480 0.000 0.000 0.241 202 M C 1.444 177.780 176.300 0.060 0.000 1.080 202 M CA 1.151 56.472 55.300 0.035 0.000 1.068 202 M CB -1.824 30.792 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 -0.178 4.162 4.340 0.000 0.000 0.208 203 L C 2.537 179.484 176.870 0.129 0.000 1.073 203 L CA 2.133 57.021 54.840 0.080 0.000 0.745 203 L CB -1.054 41.035 42.059 0.049 0.000 0.894 203 L HN 0.655 nan 8.230 nan 0.000 0.432 204 Q N -0.841 119.010 119.800 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 2.372 58.220 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 -0.216 115.532 115.700 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 -0.498 62.744 63.200 0.069 0.000 0.813 205 S HN 0.524 nan 8.310 nan 0.000 0.477 206 Y N 2.053 122.357 120.300 0.007 0.000 2.153 206 Y HA -0.011 4.539 4.550 0.000 0.000 0.289 206 Y C 1.910 177.817 175.900 0.012 0.000 1.127 206 Y CA 1.019 59.122 58.100 0.005 0.000 1.131 206 Y CB -0.521 37.940 38.460 0.001 0.000 0.995 206 Y HN 0.153 nan 8.280 nan 0.000 0.505 207 I N 0.624 121.201 120.570 0.011 0.000 2.194 207 I HA -0.409 3.761 4.170 0.000 0.000 0.246 207 I C 1.961 178.017 176.117 -0.101 0.000 1.093 207 I CA 1.467 62.724 61.300 -0.072 0.000 1.355 207 I CB -0.643 37.373 38.000 0.027 0.000 1.046 207 I HN 0.342 nan 8.210 nan 0.000 0.413 208 N N 1.368 120.040 118.700 -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 -0.834 37.654 38.487 0.002 0.000 1.044 208 N HN 0.379 nan 8.380 nan 0.000 0.422 209 N N 0.793 119.449 118.700 -0.074 0.000 2.585 209 N HA -0.117 4.623 4.740 0.000 0.000 0.188 209 N C 1.581 177.018 175.510 -0.121 0.000 1.102 209 N CA 0.441 53.443 53.050 -0.079 0.000 0.920 209 N CB 0.059 38.498 38.487 -0.080 0.000 0.963 209 N HN 0.198 nan 8.380 nan 0.000 0.447 210 R N 0.529 120.906 120.500 -0.205 0.000 2.128 210 R HA 0.254 4.594 4.340 0.000 0.000 0.211 210 R C 2.070 178.375 176.300 0.008 0.000 1.067 210 R CA 0.422 56.407 56.100 -0.191 0.000 1.010 210 R CB -0.271 29.765 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 2.004 178.983 176.870 0.182 0.000 1.087 211 L CA 0.674 55.571 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 0.177 nan 8.230 nan 0.000 0.441 212 M N -1.003 118.661 119.600 0.107 0.000 2.149 212 M HA -0.260 4.220 4.480 0.000 0.000 0.261 212 M C 2.355 178.718 176.300 0.105 0.000 1.064 212 M CA 1.879 57.234 55.300 0.092 0.000 1.102 212 M CB -1.085 31.553 32.600 0.063 0.000 1.369 212 M HN 0.236 nan 8.290 nan 0.000 0.408 213 Y N 1.025 121.318 120.300 -0.010 0.000 2.109 213 Y HA -0.030 4.520 4.550 0.000 0.000 0.285 213 Y C 2.390 178.283 175.900 -0.012 0.000 1.131 213 Y CA 1.805 59.893 58.100 -0.021 0.000 1.121 213 Y CB -1.054 37.382 38.460 -0.040 0.000 0.987 213 Y HN 0.220 nan 8.280 nan 0.000 0.495 214 G N 0.566 109.297 108.800 -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 1.171 46.152 45.100 -0.198 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 3.088 179.855 176.870 -0.171 0.000 1.074 215 L CA 2.178 56.887 54.840 -0.219 0.000 0.746 215 L CB -0.922 41.086 42.059 -0.085 0.000 0.896 215 L HN 0.190 nan 8.230 nan 0.000 0.435 216 A N -0.697 122.052 122.820 -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 2.059 54.037 52.037 -0.097 0.000 0.645 216 A CB -1.020 17.957 19.000 -0.038 0.000 0.807 216 A HN 0.577 nan 8.150 nan 0.000 0.453 217 L N -0.893 120.174 121.223 -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 -0.290 0.000 0.744 217 L CB -0.172 41.583 42.059 -0.507 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 -0.177 4.143 4.320 0.000 0.000 0.195 218 K C 1.801 178.337 176.600 -0.106 0.000 1.036 218 K CA 1.105 57.307 56.287 -0.142 0.000 0.984 218 K CB -0.038 32.365 32.500 -0.162 0.000 0.788 218 K HN 0.503 nan 8.250 nan 0.000 0.488 219 E N 0.442 120.578 120.200 -0.106 0.000 2.042 219 E HA -0.188 4.162 4.350 0.000 0.000 0.189 219 E C 1.701 178.267 176.600 -0.057 0.000 0.974 219 E CA 0.816 57.172 56.400 -0.072 0.000 0.806 219 E CB -0.121 29.538 29.700 -0.068 0.000 0.769 219 E HN 0.488 nan 8.360 nan 0.000 0.451 220 E N -0.229 119.931 120.200 -0.068 0.000 2.160 220 E HA -0.154 4.196 4.350 0.000 0.000 0.195 220 E C 1.922 178.495 176.600 -0.045 0.000 0.991 220 E CA 1.179 57.545 56.400 -0.056 0.000 0.810 220 E CB -0.311 29.350 29.700 -0.064 0.000 0.742 220 E HN 0.389 nan 8.360 nan 0.000 0.466 221 G N 0.197 108.965 108.800 -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 1.511 176.398 174.900 -0.021 0.000 1.131 221 G CA 0.325 45.402 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 2.837 178.848 176.000 0.019 0.000 0.971 222 Q CA 0.430 56.232 55.803 -0.001 0.000 0.826 222 Q CB -0.634 28.102 28.738 -0.003 0.000 0.896 222 Q HN 0.477 nan 8.270 nan 0.000 0.449 223 L N 0.730 121.961 121.223 0.013 0.000 2.197 223 L HA -0.212 4.128 4.340 0.000 0.000 0.215 223 L C 2.342 179.243 176.870 0.053 0.000 1.095 223 L CA 0.847 55.706 54.840 0.032 0.000 0.764 223 L CB -0.481 41.579 42.059 0.002 0.000 0.897 223 L HN 0.211 nan 8.230 nan 0.000 0.436 224 L N -0.381 120.860 121.223 0.030 0.000 2.185 224 L HA 0.057 4.397 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 1.534 56.396 54.840 0.037 0.000 0.780 224 L CB -0.283 41.783 42.059 0.012 0.000 0.955 224 L HN 0.346 nan 8.230 nan 0.000 0.462 225 N N 0.971 119.685 118.700 0.023 0.000 2.635 225 N HA 0.149 4.889 4.740 0.000 0.000 0.307 225 N C 0.191 175.712 175.510 0.019 0.000 1.433 225 N CA 0.025 53.087 53.050 0.019 0.000 0.973 225 N CB 0.538 39.032 38.487 0.012 0.000 1.304 225 N HN 0.196 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 0.921 175.838 174.900 0.027 0.000 1.257 226 G CA -0.200 44.920 45.100 0.034 0.000 0.935 226 G HN 0.134 nan 8.290 nan 0.000 0.480 227 D N 2.358 122.771 120.400 0.021 0.000 2.117 227 D HA -0.098 4.542 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 -0.131 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 -0.707 108.110 108.800 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 0.718 45.839 45.100 0.035 0.000 0.621 228 G HN 0.428 nan 8.290 nan 0.000 0.524 229 T N 1.568 116.135 114.554 0.021 0.000 2.761 229 T HA 0.551 4.901 4.350 0.000 0.000 0.296 229 T C 1.469 176.180 174.700 0.018 0.000 0.934 229 T CA 1.213 63.324 62.100 0.017 0.000 1.091 229 T CB 0.959 69.835 68.868 0.013 0.000 0.896 229 T HN 1.945 nan 8.240 nan 0.000 0.515 230 G N 4.522 113.333 108.800 0.018 0.000 2.574 230 G HA2 -0.310 3.650 3.960 0.000 0.000 0.301 230 G HA3 -0.310 3.650 3.960 0.000 0.000 0.301 230 G C 0.736 175.649 174.900 0.021 0.000 1.166 230 G CA 0.428 45.538 45.100 0.018 0.000 0.971 230 G HN 0.673 nan 8.290 nan 0.000 0.542 231 D N 2.047 122.460 120.400 0.021 0.000 2.289 231 D HA 0.022 4.662 4.640 0.000 0.000 0.207 231 D C 1.033 177.349 176.300 0.026 0.000 0.966 231 D CA 0.307 54.321 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 0.370 nan 8.370 nan 0.000 0.514 232 N N 1.285 119.999 118.700 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 0.536 121.787 121.223 0.047 0.000 2.468 233 L HA 0.208 4.548 4.340 0.000 0.000 0.254 233 L C 1.149 178.070 176.870 0.084 0.000 1.171 233 L CA -0.364 54.519 54.840 0.072 0.000 0.809 233 L CB 0.417 42.521 42.059 0.074 0.000 1.155 233 L HN 0.451 nan 8.230 nan 0.000 0.473 234 E N 0.645 120.922 120.200 0.128 0.000 1.924 234 E HA 0.183 4.533 4.350 0.000 0.000 0.261 234 E C 0.056 176.754 176.600 0.165 0.000 1.088 234 E CA -0.478 55.993 56.400 0.119 0.000 0.909 234 E CB 0.486 30.267 29.700 0.134 0.000 1.112 234 E HN 0.683 nan 8.360 nan 0.000 0.425 235 G N 2.665 111.525 108.800 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 -0.445 44.718 45.100 0.106 0.000 0.844 235 G HN 0.624 nan 8.290 nan 0.000 0.588 236 L N 0.929 122.238 121.223 0.143 0.000 2.051 236 L HA -0.203 4.137 4.340 0.000 0.000 0.214 236 L C 2.624 179.509 176.870 0.024 0.000 1.076 236 L CA 1.326 56.247 54.840 0.135 0.000 0.758 236 L CB -0.287 41.905 42.059 0.222 0.000 0.890 236 L HN 0.554 nan 8.230 nan 0.000 0.433 237 N N -0.144 118.573 118.700 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 0.811 53.857 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 1.071 121.447 120.400 -0.040 0.000 2.067 238 K HA 0.075 4.395 4.320 0.000 0.000 0.203 238 K C 1.814 178.361 176.600 -0.088 0.000 1.048 238 K CA 0.709 56.966 56.287 -0.049 0.000 0.954 238 K CB -0.335 32.147 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 0.031 4.151 4.120 0.000 0.000 0.248 239 V C 1.103 177.109 176.094 -0.147 0.000 1.051 239 V CA 0.864 63.023 62.300 -0.234 0.000 1.048 239 V CB -1.083 30.379 31.823 -0.603 0.000 0.666 239 V HN 0.426 nan 8.190 nan 0.000 0.456 240 A N 0.833 123.580 122.820 -0.121 0.000 2.603 240 A HA 0.105 4.425 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 0.672 52.659 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 2.632 117.152 114.554 -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 0.360 62.433 62.100 -0.046 0.000 1.107 241 T CB 0.963 69.805 68.868 -0.044 0.000 0.916 241 T HN 1.208 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 0.212 4.532 4.320 0.000 0.000 0.233 242 A C -0.056 177.537 177.584 0.016 0.000 1.067 242 A CA -0.223 51.805 52.037 -0.015 0.000 0.763 242 A CB -0.265 18.728 19.000 -0.012 0.000 1.007 242 A HN 0.825 nan 8.150 nan 0.000 0.506 243 Y N 0.917 121.167 120.300 -0.084 0.000 2.397 243 Y HA 0.208 4.758 4.550 0.000 0.000 0.335 243 Y C 0.430 176.318 175.900 -0.019 0.000 1.213 243 Y CA -0.150 57.926 58.100 -0.041 0.000 1.391 243 Y CB 0.643 39.097 38.460 -0.011 0.000 1.293 243 Y HN 0.683 nan 8.280 nan 0.000 0.557 244 D N 3.905 123.825 120.400 -0.801 0.000 2.374 244 D HA 0.067 4.707 4.640 0.000 0.000 0.240 244 D C 0.544 176.390 176.300 -0.756 0.000 1.229 244 D CA 0.201 53.835 54.000 -0.609 0.000 0.895 244 D CB 1.018 41.558 40.800 -0.434 0.000 1.046 244 D HN 0.813 nan 8.370 nan 0.000 0.498 245 T N 0.962 115.327 114.554 -0.316 0.000 2.929 245 T HA -0.163 4.187 4.350 0.000 0.000 0.271 245 T C 1.912 176.543 174.700 -0.115 0.000 1.085 245 T CA 1.376 63.416 62.100 -0.100 0.000 1.125 245 T CB 0.018 68.894 68.868 0.012 0.000 0.874 245 T HN 0.475 nan 8.240 nan 0.000 0.494 246 S N 1.382 116.987 115.700 -0.158 0.000 2.481 246 S HA 0.092 4.562 4.470 0.000 0.000 0.231 246 S C 1.906 176.413 174.600 -0.154 0.000 0.996 246 S CA 0.318 58.447 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 1.105 122.178 121.223 -0.250 0.000 2.291 247 L HA 0.068 4.408 4.340 0.000 0.000 0.214 247 L C 0.401 176.998 176.870 -0.454 0.000 1.120 247 L CA 0.181 54.810 54.840 -0.351 0.000 0.799 247 L CB -0.687 41.118 42.059 -0.423 0.000 0.925 247 L HN 0.301 nan 8.230 nan 0.000 0.446 248 N N 1.286 119.852 118.700 -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 0.295 53.296 53.050 -0.082 0.000 0.927 248 N CB 1.292 39.809 38.487 0.050 0.000 1.065 248 N HN 0.078 nan 8.380 nan 0.000 0.461 249 A N 1.315 124.150 122.820 0.025 0.000 2.387 249 A HA 0.564 4.884 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 0.636 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 1.288 115.867 114.554 0.042 0.000 2.829 250 T HA 0.420 4.770 4.350 0.000 0.000 0.293 250 T C 1.073 175.803 174.700 0.050 0.000 0.970 250 T CA 1.639 63.763 62.100 0.041 0.000 1.168 250 T CB -0.126 68.759 68.868 0.029 0.000 0.911 250 T HN 2.142 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 -0.410 174.533 174.900 0.072 0.000 1.099 251 G CA -0.638 44.495 45.100 0.055 0.000 0.919 251 G HN 0.709 nan 8.290 nan 0.000 0.496 252 D N 0.297 120.752 120.400 0.092 0.000 2.193 252 D HA 0.644 5.284 4.640 0.000 0.000 0.249 252 D C 1.166 177.530 176.300 0.106 0.000 1.034 252 D CA 0.669 54.740 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 -1.613 113.007 114.554 0.109 0.000 2.912 253 T HA 0.356 4.706 4.350 0.000 0.000 0.280 253 T C 1.267 176.048 174.700 0.136 0.000 0.989 253 T CA -0.697 61.470 62.100 0.112 0.000 0.995 253 T CB 1.518 70.453 68.868 0.112 0.000 1.077 253 T HN 0.223 nan 8.240 nan 0.000 0.531 254 R N 0.154 120.753 120.500 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 29.703 30.300 0.318 0.000 0.870 254 R HN 0.811 nan 8.270 nan 0.000 0.451 255 A N 1.253 124.216 122.820 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 1.379 53.617 52.037 0.337 0.000 0.627 255 A CB -0.219 19.004 19.000 0.372 0.000 0.815 255 A HN 0.170 nan 8.150 nan 0.000 0.443 256 D N 0.175 120.671 120.400 0.159 0.000 2.097 256 D HA -0.139 4.501 4.640 0.000 0.000 0.195 256 D C 1.934 178.099 176.300 -0.225 0.000 0.989 256 D CA 1.369 55.335 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 0.730 121.294 120.570 -0.010 0.000 2.118 257 I HA -0.301 3.869 4.170 0.000 0.000 0.241 257 I C 2.323 178.371 176.117 -0.115 0.000 1.070 257 I CA 0.846 62.143 61.300 -0.006 0.000 1.327 257 I CB -0.246 37.557 38.000 -0.327 0.000 1.034 257 I HN -0.050 nan 8.210 nan 0.000 0.405 258 I N 1.193 121.666 120.570 -0.162 0.000 2.208 258 I HA -0.285 3.885 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 1.789 63.053 61.300 -0.061 0.000 1.363 258 I CB -0.872 37.197 38.000 0.116 0.000 1.051 258 I HN 0.170 nan 8.210 nan 0.000 0.413 259 A N -0.311 122.388 122.820 -0.202 0.000 1.908 259 A HA -0.264 4.056 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 1.870 53.546 52.037 -0.601 0.000 0.627 259 A CB -0.932 17.441 19.000 -1.044 0.000 0.818 259 A HN 0.477 nan 8.150 nan 0.000 0.445 260 H N -0.294 118.763 119.070 -0.022 0.000 2.293 260 H HA -0.070 4.486 4.556 0.000 0.000 0.300 260 H C 2.640 178.119 175.328 0.252 0.000 1.082 260 H CA 1.505 57.640 56.048 0.145 0.000 1.308 260 H CB -0.882 29.036 29.762 0.261 0.000 1.375 260 H HN 0.512 nan 8.280 nan 0.000 0.495 261 A N 1.355 124.443 122.820 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 1.761 54.043 52.037 0.409 0.000 0.631 261 A CB -1.027 18.234 19.000 0.434 0.000 0.822 261 A HN 0.358 nan 8.150 nan 0.000 0.447 262 I N -1.713 118.946 120.570 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 2.034 63.390 61.300 0.094 0.000 1.373 262 I CB -0.498 37.517 38.000 0.024 0.000 1.055 262 I HN 0.612 nan 8.210 nan 0.000 0.418 263 Y N 1.668 121.978 120.300 0.017 0.000 2.163 263 Y HA -0.269 4.281 4.550 0.000 0.000 0.288 263 Y C 2.622 178.535 175.900 0.023 0.000 1.136 263 Y CA 1.731 59.837 58.100 0.010 0.000 1.147 263 Y CB -0.691 37.774 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 -0.139 4.201 4.340 0.000 0.000 0.208 264 Q C 1.904 177.758 176.000 -0.243 0.000 0.981 264 Q CA 1.809 57.383 55.803 -0.382 0.000 0.876 264 Q CB -0.100 28.556 28.738 -0.135 0.000 0.921 264 Q HN 0.474 nan 8.270 nan 0.000 0.446 265 V N 0.008 119.851 119.914 -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 64.229 62.300 -0.059 0.000 1.083 265 V CB -0.523 31.297 31.823 -0.005 0.000 0.692 265 V HN 0.408 nan 8.190 nan 0.000 0.468 266 T N -0.734 113.755 114.554 -0.107 0.000 3.085 266 T HA -0.068 4.282 4.350 0.000 0.000 0.263 266 T C 1.713 176.329 174.700 -0.140 0.000 1.127 266 T CA 0.553 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 0.442 nan 8.240 nan 0.000 0.510 267 E N 1.882 121.933 120.200 -0.249 0.000 2.204 267 E HA -0.093 4.257 4.350 0.000 0.000 0.195 267 E C 2.411 178.925 176.600 -0.143 0.000 0.990 267 E CA 1.307 57.574 56.400 -0.222 0.000 0.821 267 E CB -0.164 29.379 29.700 -0.262 0.000 0.750 267 E HN 0.689 nan 8.360 nan 0.000 0.477 268 S N -0.052 115.576 115.700 -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 -0.182 0.000 0.991 268 S CA 0.340 58.465 58.200 -0.126 0.000 0.906 268 S CB 0.383 63.536 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 -0.065 0.000 1.617 269 E CA 0.473 56.817 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 2.020 121.956 119.950 -0.024 0.000 2.767 270 F HA 0.157 4.684 4.527 0.000 0.000 0.341 270 F C 0.141 175.933 175.800 -0.014 0.000 1.192 270 F CA -1.103 56.887 58.000 -0.017 0.000 1.127 270 F CB 1.425 40.409 39.000 -0.027 0.000 1.388 270 F HN 0.086 nan 8.300 nan 0.000 0.574 271 S N 2.884 118.695 115.700 0.186 0.000 2.546 271 S HA 0.287 4.757 4.470 0.000 0.000 0.290 271 S C 0.305 174.926 174.600 0.034 0.000 1.290 271 S CA -0.302 57.950 58.200 0.087 0.000 1.069 271 S CB 1.034 64.274 63.200 0.067 0.000 0.846 271 S HN 0.609 nan 8.310 nan 0.000 0.495 272 A N 2.991 125.843 122.820 0.053 0.000 2.477 272 A HA 0.284 4.604 4.320 0.000 0.000 0.246 272 A C 1.420 179.057 177.584 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 0.914 175.623 174.600 0.182 0.000 1.034 273 S CA 1.332 59.638 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 -0.294 108.683 108.800 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 -1.933 173.093 174.900 0.209 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 0.558 121.163 120.570 0.059 0.000 2.418 275 I HA 0.445 4.615 4.170 0.000 0.000 0.287 275 I C -0.456 175.646 176.117 -0.024 0.000 1.008 275 I CA -1.058 60.296 61.300 0.090 0.000 1.104 275 I CB 2.088 40.132 38.000 0.074 0.000 1.264 275 I HN 0.130 nan 8.210 nan 0.000 0.438 276 V N 7.572 127.512 119.914 0.043 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 1.451 33.247 31.823 -0.045 0.000 0.982 276 V HN 0.507 nan 8.190 nan 0.000 0.451 277 L N 3.234 124.482 121.223 0.041 0.000 2.409 277 L HA 0.564 4.904 4.340 0.000 0.000 0.255 277 L C -0.257 176.660 176.870 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 1.437 120.193 118.700 0.094 0.000 2.470 278 N HA 0.161 4.901 4.740 0.000 0.000 0.268 278 N C -2.031 173.535 175.510 0.094 0.000 1.136 278 N CA -1.416 51.675 53.050 0.069 0.000 0.961 278 N CB 1.923 40.441 38.487 0.052 0.000 1.067 278 N HN 0.267 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 1.696 64.877 63.100 0.134 0.000 0.880 279 P CB 0.250 31.989 31.700 0.064 0.000 0.790 280 R N -0.901 119.639 120.500 0.066 0.000 2.075 280 R HA -0.100 4.240 4.340 0.000 0.000 0.232 280 R C 1.900 178.231 176.300 0.052 0.000 1.126 280 R CA 1.415 57.545 56.100 0.050 0.000 0.963 280 R CB -0.778 29.529 30.300 0.013 0.000 0.858 280 R HN 0.299 nan 8.270 nan 0.000 0.435 281 D N 0.075 120.479 120.400 0.008 0.000 2.097 281 D HA -0.239 4.401 4.640 0.000 0.000 0.197 281 D C 1.585 177.896 176.300 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 1.373 122.624 121.300 -0.082 0.000 2.342 282 W HA -0.292 4.368 4.660 0.000 0.000 0.297 282 W C 2.251 178.738 176.519 -0.052 0.000 1.213 282 W CA 1.369 58.675 57.345 -0.064 0.000 1.251 282 W CB -0.195 29.244 29.460 -0.035 0.000 1.136 282 W HN 0.120 nan 8.180 nan 0.000 0.526 283 H N 0.981 119.916 119.070 -0.225 0.000 2.270 283 H HA -0.141 4.415 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 2.437 58.293 56.048 -0.320 0.000 1.294 283 H CB -0.785 28.899 29.762 -0.129 0.000 1.371 283 H HN -0.044 nan 8.280 nan 0.000 0.491 284 N N 0.138 118.728 118.700 -0.183 0.000 2.635 284 N HA -0.097 4.643 4.740 0.000 0.000 0.191 284 N C 1.513 176.878 175.510 -0.242 0.000 1.155 284 N CA 0.996 53.916 53.050 -0.216 0.000 0.927 284 N CB 0.147 38.565 38.487 -0.116 0.000 0.976 284 N HN 0.518 nan 8.380 nan 0.000 0.448 285 I N -0.148 120.242 120.570 -0.299 0.000 2.810 285 I HA 0.007 4.177 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 -0.119 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 -0.047 4.273 4.320 0.000 0.000 0.219 286 A C 1.886 179.137 177.584 -0.554 0.000 1.164 286 A CA 1.094 52.410 52.037 -1.201 0.000 0.644 286 A CB -0.637 17.693 19.000 -1.116 0.000 0.805 286 A HN 0.421 nan 8.150 nan 0.000 0.449 287 L N 0.351 121.311 121.223 -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 -0.264 0.000 1.219 287 L CA -0.416 54.269 54.840 -0.258 0.000 1.021 287 L CB -0.421 41.443 42.059 -0.324 0.000 1.291 287 L HN 0.260 nan 8.230 nan 0.000 0.470 288 L N 0.809 121.922 121.223 -0.182 0.000 2.395 288 L HA 0.290 4.630 4.340 0.000 0.000 0.269 288 L C 0.069 176.805 176.870 -0.223 0.000 1.133 288 L CA 0.021 54.779 54.840 -0.138 0.000 0.812 288 L CB 0.927 42.993 42.059 0.013 0.000 1.125 288 L HN 0.212 nan 8.230 nan 0.000 0.452 289 K N 0.570 120.825 120.400 -0.242 0.000 2.385 289 K HA 0.389 4.709 4.320 0.000 0.000 0.248 289 K C -1.292 175.230 176.600 -0.129 0.000 0.955 289 K CA -1.010 55.114 56.287 -0.272 0.000 0.816 289 K CB 1.801 34.077 32.500 -0.373 0.000 1.250 289 K HN 0.537 nan 8.250 nan 0.000 0.434 290 D N -0.346 119.998 120.400 -0.094 0.000 2.411 290 D HA 0.043 4.683 4.640 0.000 0.000 0.251 290 D C 0.394 176.666 176.300 -0.046 0.000 1.201 290 D CA -0.585 53.384 54.000 -0.050 0.000 0.996 290 D CB 0.412 41.192 40.800 -0.033 0.000 1.101 290 D HN 0.297 nan 8.370 nan 0.000 0.504 291 N N -0.377 118.307 118.700 -0.027 0.000 2.635 291 N HA -0.126 4.614 4.740 0.000 0.000 0.191 291 N C 0.423 175.920 175.510 -0.021 0.000 1.155 291 N CA 0.602 53.639 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 1.113 177.701 176.600 -0.020 0.000 0.946 292 E CA 0.418 56.808 56.400 -0.017 0.000 1.038 292 E CB 0.514 30.208 29.700 -0.010 0.000 1.069 292 E HN 0.266 nan 8.360 nan 0.000 0.503 293 G N 0.570 109.348 108.800 -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 0.015 174.894 174.900 -0.035 0.000 1.053 293 G CA -0.222 44.853 45.100 -0.040 0.000 0.707 293 G HN 0.172 nan 8.290 nan 0.000 0.497 294 R N 0.146 120.648 120.500 0.003 0.000 2.678 294 R HA 0.270 4.610 4.340 0.000 0.000 0.264 294 R C -0.404 175.920 176.300 0.041 0.000 0.995 294 R CA 0.163 56.297 56.100 0.056 0.000 1.098 294 R CB 0.149 30.469 30.300 0.034 0.000 0.949 294 R HN 0.303 nan 8.270 nan 0.000 0.422 295 Y N 2.226 122.510 120.300 -0.026 0.000 2.377 295 Y HA -0.001 4.549 4.550 0.000 0.000 0.330 295 Y C 1.551 177.449 175.900 -0.004 0.000 1.108 295 Y CA -0.223 57.868 58.100 -0.015 0.000 1.308 295 Y CB 0.604 39.048 38.460 -0.026 0.000 1.216 295 Y HN 0.454 nan 8.280 nan 0.000 0.518 296 I N 2.251 122.877 120.570 0.094 0.000 2.394 296 I HA -0.262 3.908 4.170 0.000 0.000 0.251 296 I C 1.361 177.438 176.117 -0.067 0.000 1.136 296 I CA 1.405 62.715 61.300 0.017 0.000 1.425 296 I CB -0.928 37.094 38.000 0.037 0.000 1.079 296 I HN 0.564 nan 8.210 nan 0.000 0.425 297 F N 0.412 120.376 119.950 0.023 0.000 2.394 297 F HA 0.264 4.792 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 1.134 59.141 58.000 0.012 0.000 1.138 297 F CB -0.984 38.016 39.000 0.000 0.000 1.140 297 F HN -0.039 nan 8.300 nan 0.000 0.623 298 G N -1.325 107.618 108.800 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 0.449 175.333 174.900 -0.027 0.000 1.046 298 G CA 0.274 45.430 45.100 0.093 0.000 0.842 298 G HN 0.733 nan 8.290 nan 0.000 0.543 299 G N 0.314 109.056 108.800 -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 -1.309 173.273 174.900 -0.530 0.000 1.437 299 G CA -0.219 44.677 45.100 -0.340 0.000 0.872 299 G HN 0.046 nan 8.290 nan 0.000 0.566 300 P HA -0.087 nan 4.420 nan 0.000 0.221 300 P C 1.888 179.023 177.300 -0.274 0.000 1.145 300 P CA 1.445 64.261 63.100 -0.474 0.000 0.795 300 P CB 0.145 31.625 31.700 -0.366 0.000 0.775 301 Q N -0.611 119.069 119.800 -0.200 0.000 2.061 301 Q HA -0.007 4.333 4.340 0.000 0.000 0.204 301 Q C 0.674 176.618 176.000 -0.092 0.000 0.984 301 Q CA 1.480 57.212 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 0.186 nan 8.270 nan 0.000 0.421 302 A N -1.676 121.089 122.820 -0.091 0.000 2.574 302 A HA 0.497 4.817 4.320 0.000 0.000 0.297 302 A C -1.486 176.106 177.584 0.014 0.000 1.062 302 A CA -0.764 51.259 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 1.328 121.254 119.950 -0.041 0.000 2.471 303 F HA 0.375 4.902 4.527 0.000 0.000 0.353 303 F C 1.439 177.241 175.800 0.003 0.000 1.113 303 F CA 0.540 58.519 58.000 -0.035 0.000 1.262 303 F CB 1.132 40.117 39.000 -0.026 0.000 1.146 303 F HN 0.663 nan 8.300 nan 0.000 0.578 304 T N 3.335 118.174 114.554 0.474 0.000 2.868 304 T HA 0.226 4.576 4.350 0.000 0.000 0.292 304 T C 0.029 174.857 174.700 0.212 0.000 1.028 304 T CA -0.781 61.496 62.100 0.295 0.000 1.059 304 T CB 0.486 69.565 68.868 0.352 0.000 0.991 304 T HN 0.693 nan 8.240 nan 0.000 0.531 305 S N 3.528 119.348 115.700 0.201 0.000 2.614 305 S HA 0.262 4.732 4.470 0.000 0.000 0.265 305 S C 0.410 175.177 174.600 0.279 0.000 1.303 305 S CA -0.887 57.411 58.200 0.164 0.000 1.000 305 S CB 0.315 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 1.231 120.057 118.700 0.209 0.000 3.193 306 N HA 0.280 5.020 4.740 0.000 0.000 0.312 306 N C -0.877 174.642 175.510 0.016 0.000 1.261 306 N CA 0.285 53.444 53.050 0.182 0.000 1.208 306 N CB -0.723 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 0.586 121.237 120.570 0.134 0.000 2.569 307 I HA 0.376 4.546 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 5.893 125.548 119.600 0.091 0.000 2.267 308 M HA 0.298 4.778 4.480 0.000 0.000 0.289 308 M C -1.532 174.865 176.300 0.162 0.000 1.043 308 M CA -0.099 55.262 55.300 0.102 0.000 0.928 308 M CB 1.550 34.264 32.600 0.189 0.000 1.613 308 M HN 0.681 nan 8.290 nan 0.000 0.450 309 W N 3.688 125.048 121.300 0.100 0.000 5.770 309 W HA -0.191 4.469 4.660 0.000 0.000 0.389 309 W C 1.129 177.681 176.519 0.054 0.000 1.469 309 W CA 1.064 58.446 57.345 0.062 0.000 0.975 309 W CB -2.189 27.310 29.460 0.065 0.000 2.622 309 W HN 1.163 nan 8.180 nan 0.000 1.500 310 G N -1.303 107.600 108.800 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 0.495 45.670 45.100 0.126 0.000 0.636 310 G HN 0.438 nan 8.290 nan 0.000 0.542 311 L N 0.998 122.307 121.223 0.143 0.000 2.295 311 L HA 0.435 4.775 4.340 0.000 0.000 0.285 311 L C -2.126 174.774 176.870 0.049 0.000 1.035 311 L CA -2.329 52.574 54.840 0.106 0.000 0.806 311 L CB 1.737 43.883 42.059 0.143 0.000 1.214 311 L HN -0.166 nan 8.230 nan 0.000 0.426 312 P HA 0.023 nan 4.420 nan 0.000 0.267 312 P C -0.784 176.447 177.300 -0.116 0.000 1.205 312 P CA -0.062 63.009 63.100 -0.049 0.000 0.765 312 P CB 0.713 32.386 31.700 -0.045 0.000 0.828 313 V N 5.031 124.807 119.914 -0.230 0.000 2.427 313 V HA 0.227 4.347 4.120 0.000 0.000 0.286 313 V C 0.218 176.086 176.094 -0.376 0.000 1.034 313 V CA -0.472 61.584 62.300 -0.406 0.000 0.893 313 V CB 1.848 33.134 31.823 -0.894 0.000 0.982 313 V HN 0.203 nan 8.190 nan 0.000 0.452 314 V N 7.472 127.201 119.914 -0.307 0.000 2.313 314 V HA 0.369 4.489 4.120 0.000 0.000 0.278 314 V C -2.508 173.463 176.094 -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 33.279 31.823 -0.217 0.000 1.010 314 V HN 0.789 nan 8.190 nan 0.000 0.443 315 P HA 0.408 nan 4.420 nan 0.000 0.270 315 P C -0.533 176.751 177.300 -0.027 0.000 1.551 315 P CA -0.210 62.849 63.100 -0.070 0.000 1.049 315 P CB 0.714 32.424 31.700 0.016 0.000 1.397 316 T N 0.635 115.175 114.554 -0.025 0.000 2.841 316 T HA 0.337 4.687 4.350 0.000 0.000 0.283 316 T C 0.924 175.625 174.700 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 2.515 317 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 1.038 317 K CA 0.611 56.904 56.287 0.009 0.000 0.967 317 K CB -0.197 32.308 32.500 0.009 0.000 0.780 317 K HN 0.713 nan 8.250 nan 0.000 0.483 318 A N 1.201 124.017 122.820 -0.006 0.000 1.930 318 A HA -0.142 4.178 4.320 0.000 0.000 0.217 318 A C 1.341 178.927 177.584 0.003 0.000 1.175 318 A CA 0.712 52.742 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 0.386 120.193 119.800 0.012 0.000 2.296 319 Q HA 0.525 4.865 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 0.384 56.208 55.803 0.034 0.000 0.905 319 Q CB 0.684 29.451 28.738 0.049 0.000 1.186 319 Q HN 0.491 nan 8.270 nan 0.000 0.399 320 A N 3.512 126.361 122.820 0.049 0.000 2.406 320 A HA 0.555 4.875 4.320 0.000 0.000 0.243 320 A C -0.149 177.477 177.584 0.070 0.000 1.082 320 A CA 0.100 52.167 52.037 0.051 0.000 0.786 320 A CB -0.088 18.941 19.000 0.048 0.000 1.029 320 A HN 0.983 nan 8.150 nan 0.000 0.495 321 A N 0.122 122.976 122.820 0.057 0.000 2.477 321 A HA 0.504 4.824 4.320 0.000 0.000 0.246 321 A C 1.566 179.204 177.584 0.090 0.000 1.078 321 A CA 0.654 52.723 52.037 0.053 0.000 0.770 321 A CB -0.717 18.301 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 45.913 45.100 0.229 0.000 0.641 322 G HN 1.209 nan 8.290 nan 0.000 0.533 323 T N 0.925 115.684 114.554 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 0.281 62.571 62.100 0.317 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 57.142 58.000 0.186 0.000 0.945 324 F CB 1.315 40.475 39.000 0.265 0.000 1.298 324 F HN 0.388 nan 8.300 nan 0.000 0.455 325 T N 2.390 117.082 114.554 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 0.649 nan 8.240 nan 0.000 0.442 326 V N 1.670 121.758 119.914 0.290 0.000 2.789 326 V HA 1.027 5.147 4.120 0.000 0.000 0.311 326 V C 0.365 176.464 176.094 0.009 0.000 1.073 326 V CA -0.428 62.046 62.300 0.290 0.000 0.921 326 V CB 1.848 33.824 31.823 0.256 0.000 1.009 326 V HN 1.250 nan 8.190 nan 0.000 0.426 327 G N 1.813 110.512 108.800 -0.169 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 -0.305 174.282 174.900 -0.523 0.000 1.306 327 G CA -0.061 44.739 45.100 -0.500 0.000 0.836 327 G HN 1.086 nan 8.290 nan 0.000 0.517 328 G N -0.123 108.433 108.800 -0.406 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 0.852 175.579 174.900 -0.289 0.000 1.112 328 G CA -0.227 44.713 45.100 -0.267 0.000 1.674 328 G HN 0.388 nan 8.290 nan 0.000 0.628 329 F N 1.320 121.217 119.950 -0.088 0.000 2.087 329 F HA -0.219 4.308 4.527 0.000 0.000 0.299 329 F C 2.567 178.280 175.800 -0.146 0.000 1.100 329 F CA 1.589 59.531 58.000 -0.098 0.000 1.226 329 F CB -0.070 38.886 39.000 -0.073 0.000 0.983 329 F HN 0.454 nan 8.300 nan 0.000 0.479 330 D N -0.799 119.636 120.400 0.059 0.000 2.403 330 D HA -0.169 4.471 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 0.963 54.935 54.000 -0.047 0.000 0.928 330 D CB -0.063 40.714 40.800 -0.039 0.000 0.887 330 D HN 0.368 nan 8.370 nan 0.000 0.529 331 M N -0.499 118.974 119.600 -0.211 0.000 2.274 331 M HA 0.373 4.853 4.480 0.000 0.000 0.214 331 M C 1.810 177.969 176.300 -0.235 0.000 1.526 331 M CA 0.840 55.956 55.300 -0.307 0.000 1.043 331 M CB 0.128 32.331 32.600 -0.661 0.000 1.505 331 M HN -0.047 nan 8.290 nan 0.000 0.561 332 A N -0.292 122.389 122.820 -0.232 0.000 1.898 332 A HA 0.160 4.480 4.320 0.000 0.000 0.216 332 A C 1.020 178.494 177.584 -0.183 0.000 1.181 332 A CA 1.459 53.450 52.037 -0.077 0.000 0.620 332 A CB -0.541 18.428 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 -0.521 0.000 1.083 333 S CA -0.583 57.331 58.200 -0.477 0.000 0.978 333 S CB 1.772 64.762 63.200 -0.349 0.000 1.073 333 S HN 0.526 nan 8.310 nan 0.000 0.491 334 Q N 1.395 120.786 119.800 -0.682 0.000 2.372 334 Q HA 0.640 4.980 4.340 0.000 0.000 0.273 334 Q C -1.861 173.840 176.000 -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 3.054 122.685 119.914 -0.471 0.000 2.481 335 V HA 0.408 4.528 4.120 0.000 0.000 0.286 335 V C -1.076 174.743 176.094 -0.459 0.000 1.042 335 V CA -0.342 61.768 62.300 -0.316 0.000 0.928 335 V CB 0.935 32.640 31.823 -0.198 0.000 0.986 335 V HN 0.714 nan 8.190 nan 0.000 0.462 336 W N 2.425 123.695 121.300 -0.050 0.000 2.362 336 W HA 0.449 5.109 4.660 0.000 0.000 0.316 336 W C -0.204 176.308 176.519 -0.012 0.000 1.024 336 W CA -0.594 56.739 57.345 -0.020 0.000 1.270 336 W CB 1.048 30.507 29.460 -0.002 0.000 1.273 336 W HN 0.466 nan 8.180 nan 0.000 0.424 337 D N 3.304 123.804 120.400 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 -0.111 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 1.341 120.972 119.600 0.052 0.000 2.213 339 M HA 0.293 4.773 4.480 0.000 0.000 0.286 339 M C -1.562 174.759 176.300 0.035 0.000 1.008 339 M CA -0.773 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 0.184 4.824 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 1.011 41.823 40.800 0.020 0.000 1.192 340 D HN 0.775 nan 8.370 nan 0.000 0.438 341 A N 1.677 124.510 122.820 0.022 0.000 2.515 341 A HA 0.357 4.677 4.320 0.000 0.000 0.263 341 A C 0.196 177.799 177.584 0.032 0.000 1.096 341 A CA 0.336 52.389 52.037 0.028 0.000 0.769 341 A CB -0.037 18.978 19.000 0.024 0.000 1.040 341 A HN 0.418 nan 8.150 nan 0.000 0.505 342 T N 1.367 115.944 114.554 0.038 0.000 2.896 342 T HA 0.581 4.931 4.350 0.000 0.000 0.297 342 T C -0.797 173.931 174.700 0.046 0.000 1.108 342 T CA -0.481 61.641 62.100 0.037 0.000 1.004 342 T CB 1.767 70.653 68.868 0.031 0.000 1.159 342 T HN 0.490 nan 8.240 nan 0.000 0.499 343 V N 1.955 121.893 119.914 0.041 0.000 2.531 343 V HA 0.539 4.659 4.120 0.000 0.000 0.301 343 V C -0.527 175.589 176.094 0.037 0.000 1.034 343 V CA -0.763 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 0.756 5.106 4.350 0.000 0.000 0.268 344 E C -1.547 175.073 176.600 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 32.661 29.700 0.024 0.000 1.220 344 E HN 0.436 nan 8.360 nan 0.000 0.427 345 V N 1.344 121.275 119.914 0.028 0.000 2.604 345 V HA 0.618 4.738 4.120 0.000 0.000 0.305 345 V C -0.589 175.518 176.094 0.022 0.000 1.043 345 V CA -0.655 61.664 62.300 0.031 0.000 0.888 345 V CB 1.836 33.680 31.823 0.035 0.000 0.995 345 V HN 0.612 nan 8.190 nan 0.000 0.429 346 S N 3.069 118.782 115.700 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 1.329 64.523 63.200 -0.011 0.000 1.059 346 S HN 0.906 nan 8.310 nan 0.000 0.482 347 R N 2.782 123.308 120.500 0.043 0.000 2.393 347 R HA 0.411 4.751 4.340 0.000 0.000 0.244 347 R C 0.376 176.738 176.300 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 30.355 30.300 0.116 0.000 1.119 347 R HN 0.544 nan 8.270 nan 0.000 0.524 348 E N 1.130 121.352 120.200 0.036 0.000 2.476 348 E HA -0.019 4.331 4.350 0.000 0.000 0.199 348 E C -0.600 175.997 176.600 -0.005 0.000 1.021 348 E CA -0.212 56.189 56.400 0.001 0.000 0.907 348 E CB 0.319 29.967 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 0.429 54.399 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 2.009 122.477 120.500 -0.053 0.000 3.707 350 R HA -0.316 4.024 4.340 0.000 0.000 0.504 350 R C 0.208 176.511 176.300 0.005 0.000 0.241 350 R CA 2.257 58.335 56.100 -0.036 0.000 1.576 350 R CB -1.331 28.934 30.300 -0.059 0.000 0.924 350 R HN 0.802 nan 8.270 nan 0.000 0.597 351 D N 0.269 120.679 120.400 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 40.877 40.800 0.031 0.000 1.024 351 D HN 0.242 nan 8.370 nan 0.000 0.490 352 N N 0.199 118.940 118.700 0.069 0.000 2.106 352 N HA -0.093 4.647 4.740 0.000 0.000 0.188 352 N C 0.943 176.522 175.510 0.115 0.000 1.029 352 N CA 0.662 53.759 53.050 0.078 0.000 0.848 352 N CB -0.390 38.141 38.487 0.073 0.000 1.007 352 N HN 0.238 nan 8.380 nan 0.000 0.423 353 F N 1.106 121.053 119.950 -0.004 0.000 2.202 353 F HA -0.112 4.415 4.527 0.000 0.000 0.301 353 F C 1.629 177.429 175.800 0.000 0.000 1.082 353 F CA 0.882 58.881 58.000 -0.002 0.000 1.313 353 F CB -0.065 38.933 39.000 -0.005 0.000 1.024 353 F HN -0.160 nan 8.300 nan 0.000 0.495 354 V N -0.524 119.405 119.914 0.024 0.000 3.461 354 V HA -0.081 4.039 4.120 0.000 0.000 0.267 354 V C 1.361 177.414 176.094 -0.069 0.000 1.186 354 V CA 1.208 63.474 62.300 -0.057 0.000 1.154 354 V CB -0.575 31.263 31.823 0.024 0.000 0.802 354 V HN 0.240 nan 8.190 nan 0.000 0.474 355 K N -0.252 120.121 120.400 -0.046 0.000 2.501 355 K HA 0.270 4.590 4.320 0.000 0.000 0.204 355 K C -0.179 176.400 176.600 -0.035 0.000 1.067 355 K CA -0.263 56.004 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 0.315 nan 8.250 nan 0.000 0.540 356 N N 1.825 120.488 118.700 -0.063 0.000 2.708 356 N HA -0.159 4.581 4.740 0.000 0.000 0.255 356 N C -0.692 174.819 175.510 0.002 0.000 1.046 356 N CA 0.972 53.995 53.050 -0.046 0.000 0.715 356 N CB -0.521 37.934 38.487 -0.054 0.000 0.895 356 N HN 0.207 nan 8.380 nan 0.000 0.545 357 M N 0.442 120.058 119.600 0.027 0.000 2.664 357 M HA 0.529 5.009 4.480 0.000 0.000 0.314 357 M C -0.069 176.268 176.300 0.062 0.000 1.200 357 M CA -0.812 54.516 55.300 0.047 0.000 0.916 357 M CB 1.819 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 0.913 122.176 121.223 0.067 0.000 2.406 358 L HA 0.501 4.841 4.340 0.000 0.000 0.272 358 L C -0.758 176.164 176.870 0.086 0.000 0.980 358 L CA 0.195 55.076 54.840 0.069 0.000 0.831 358 L CB 1.884 43.979 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 0.105 0.000 0.967 359 T CB 0.281 69.161 68.868 0.019 0.000 0.926 359 T HN 0.323 nan 8.240 nan 0.000 0.459 360 I N 4.262 124.913 120.570 0.135 0.000 2.321 360 I HA 0.405 4.575 4.170 0.000 0.000 0.291 360 I C -0.601 175.597 176.117 0.135 0.000 0.998 360 I CA -0.929 60.430 61.300 0.099 0.000 1.227 360 I CB 1.389 39.427 38.000 0.064 0.000 1.368 360 I HN 0.306 nan 8.210 nan 0.000 0.466 361 L N 7.771 129.059 121.223 0.108 0.000 2.322 361 L HA 0.527 4.867 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 54.764 54.840 0.138 0.000 0.815 361 L CB 1.556 43.677 42.059 0.104 0.000 1.247 361 L HN 0.747 nan 8.230 nan 0.000 0.421 362 C N 6.351 125.742 119.300 0.151 0.000 2.335 362 C HA 0.716 5.176 4.460 0.000 0.000 0.318 362 C C -0.268 174.833 174.990 0.185 0.000 1.150 362 C CA -0.324 58.788 59.018 0.157 0.000 1.466 362 C CB -0.405 27.444 27.740 0.182 0.000 2.024 362 C HN 0.982 nan 8.230 nan 0.000 0.429 363 E N 3.676 123.945 120.200 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 55.769 56.400 0.088 0.000 0.818 363 E CB 2.083 31.829 29.700 0.077 0.000 1.260 363 E HN 0.678 nan 8.360 nan 0.000 0.416 364 E N 0.358 120.582 120.200 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 55.823 56.400 0.029 0.000 0.834 364 E CB 1.579 31.289 29.700 0.017 0.000 1.226 364 E HN 0.527 nan 8.360 nan 0.000 0.419 365 R N 3.921 124.441 120.500 0.033 0.000 2.387 365 R HA 0.577 4.917 4.340 0.000 0.000 0.314 365 R C -0.332 175.997 176.300 0.048 0.000 0.958 365 R CA -0.564 55.559 56.100 0.039 0.000 0.846 365 R CB 1.287 31.612 30.300 0.041 0.000 1.147 365 R HN 0.393 nan 8.270 nan 0.000 0.447 366 L N 0.940 122.193 121.223 0.050 0.000 2.235 366 L HA 0.899 5.239 4.340 0.000 0.000 0.260 366 L C -0.573 176.353 176.870 0.092 0.000 1.025 366 L CA -1.180 53.699 54.840 0.065 0.000 0.836 366 L CB 2.095 44.179 42.059 0.041 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 0.124 0.000 2.511 367 A HA 0.537 4.857 4.320 0.000 0.000 0.292 367 A C -1.948 175.747 177.584 0.186 0.000 1.045 367 A CA -0.325 51.808 52.037 0.160 0.000 0.870 367 A CB 1.128 20.244 19.000 0.192 0.000 1.361 367 A HN 0.389 nan 8.150 nan 0.000 0.396 368 L N 2.596 123.894 121.223 0.125 0.000 2.296 368 L HA 0.903 5.243 4.340 0.000 0.000 0.286 368 L C 0.200 177.080 176.870 0.016 0.000 1.023 368 L CA 0.079 54.937 54.840 0.031 0.000 0.812 368 L CB 1.353 43.410 42.059 -0.004 0.000 1.223 368 L HN 1.177 nan 8.230 nan 0.000 0.421 369 A N 3.913 126.645 122.820 -0.147 0.000 2.337 369 A HA 0.719 5.039 4.320 0.000 0.000 0.331 369 A C -1.056 176.134 177.584 -0.656 0.000 1.137 369 A CA -0.498 51.384 52.037 -0.258 0.000 0.807 369 A CB 0.789 19.688 19.000 -0.169 0.000 1.250 369 A HN 0.795 nan 8.150 nan 0.000 0.468 370 H N 2.162 121.119 119.070 -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 55.939 56.048 -0.079 0.000 1.489 370 H CB 0.470 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 58.502 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 -0.344 120.341 120.500 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 -1.495 54.754 56.100 0.247 0.000 1.470 372 R CB 0.663 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 -0.107 nan 4.420 nan 0.000 0.222 373 P C 0.570 177.884 177.300 0.022 0.000 1.147 373 P CA 1.166 64.304 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 -0.035 4.315 4.350 0.000 0.000 0.270 374 T C 1.557 176.253 174.700 -0.007 0.000 1.107 374 T CA 1.221 63.322 62.100 0.002 0.000 1.118 374 T CB -0.506 68.359 68.868 -0.004 0.000 0.889 374 T HN 0.083 nan 8.240 nan 0.000 0.506 375 A N 0.875 123.713 122.820 0.030 0.000 2.411 375 A HA 0.499 4.819 4.320 0.000 0.000 0.251 375 A C 0.416 177.948 177.584 -0.087 0.000 1.317 375 A CA -0.199 51.854 52.037 0.027 0.000 0.904 375 A CB -0.368 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 1.319 121.832 120.570 -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 -0.647 60.560 61.300 -0.154 0.000 1.056 376 I CB 1.909 39.820 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 1.760 39.793 38.000 0.056 0.000 1.285 377 I HN 0.591 nan 8.210 nan 0.000 0.436 378 K N 2.876 123.167 120.400 -0.182 0.000 2.426 378 K HA 0.816 5.136 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 -0.470 55.601 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 0.522 108.728 108.800 -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 -0.356 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 0.645 115.224 114.554 0.042 0.000 2.879 380 T HA 0.452 4.802 4.350 0.000 0.000 0.290 380 T C -1.008 173.825 174.700 0.223 0.000 0.993 380 T CA -0.221 62.001 62.100 0.203 0.000 0.975 380 T CB 1.128 70.076 68.868 0.132 0.000 0.981 380 T HN 0.292 nan 8.240 nan 0.000 0.439 381 F N 2.439 122.516 119.950 0.211 0.000 2.494 381 F HA 0.210 4.737 4.527 0.000 0.000 0.369 381 F C 1.338 177.186 175.800 0.081 0.000 1.098 381 F CA -0.083 57.978 58.000 0.101 0.000 1.154 381 F CB 0.223 39.257 39.000 0.057 0.000 1.103 381 F HN 0.386 nan 8.300 nan 0.000 0.549 382 S N 2.775 118.590 115.700 0.192 0.000 2.481 382 S HA 0.410 4.880 4.470 0.000 0.000 0.276 382 S C 0.102 174.786 174.600 0.141 0.000 1.247 382 S CA -0.624 57.663 58.200 0.144 0.000 1.053 382 S CB 0.397 63.660 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