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 2ft1_1_E DATA FIRST_RESID 104 DATA SEQUENCE SLGSDADSAG SLIQPMQIPG IIMPGLRRLT IRDLLAQGRT SSNALEYVRE DATA SEQUENCE EVFTNNADVV AEKALKPESD ITFSKQTANV KTIAHWVQAS RQVMDDAPML DATA SEQUENCE QSYINNRLMY GLALKEEGQL LNGDGTGDNL EGLNKVATAY DTSLNATGDT DATA SEQUENCE RADIIAHAIY QVTESEFSAS GIVLNPRDWH NIALLKDNEG RYIFGGPQAF DATA SEQUENCE TSNIMWGLPV VPTKAQAAGT FTVGGFDMAS QVWDRMDATV EVSREDRDNF DATA SEQUENCE VKNMLTILCE ERLALAHYRP TAIIKGTFSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 104 S HA 0.000 nan 4.470 nan 0.000 0.327 104 S C 0.000 174.599 174.600 -0.001 0.000 1.055 104 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 104 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 105 L N 3.881 125.103 121.223 -0.001 0.000 2.315 105 L HA 0.725 5.065 4.340 0.000 0.000 0.278 105 L C 0.838 177.707 176.870 -0.002 0.000 1.088 105 L CA 0.488 55.327 54.840 -0.002 0.000 0.899 105 L CB 0.445 42.503 42.059 -0.002 0.000 1.277 105 L HN 1.001 nan 8.230 nan 0.000 0.431 106 G N 1.064 109.863 108.800 -0.002 0.000 2.588 106 G HA2 0.342 4.302 3.960 0.000 0.000 0.281 106 G HA3 0.342 4.302 3.960 0.000 0.000 0.281 106 G C 0.593 175.492 174.900 -0.002 0.000 1.236 106 G CA 0.211 45.309 45.100 -0.002 0.000 0.969 106 G HN 0.603 nan 8.290 nan 0.000 0.504 107 S N -1.045 114.654 115.700 -0.002 0.000 2.540 107 S HA 0.106 4.576 4.470 0.000 0.000 0.218 107 S C 0.361 174.959 174.600 -0.003 0.000 0.977 107 S CA -0.005 58.194 58.200 -0.003 0.000 0.918 107 S CB -0.234 62.964 63.200 -0.003 0.000 0.806 107 S HN 0.666 nan 8.310 nan 0.000 0.496 108 D N 1.323 121.721 120.400 -0.003 0.000 2.354 108 D HA 0.387 5.027 4.640 0.000 0.000 0.247 108 D C 1.422 177.720 176.300 -0.003 0.000 1.138 108 D CA 0.060 54.058 54.000 -0.003 0.000 0.958 108 D CB 1.191 41.989 40.800 -0.002 0.000 1.144 108 D HN 0.113 nan 8.370 nan 0.000 0.458 109 A N 1.355 124.173 122.820 -0.003 0.000 1.971 109 A HA -0.280 4.040 4.320 0.000 0.000 0.222 109 A C 1.620 179.203 177.584 -0.002 0.000 1.182 109 A CA 1.894 53.929 52.037 -0.003 0.000 0.649 109 A CB -0.567 18.431 19.000 -0.003 0.000 0.818 109 A HN 0.645 nan 8.150 nan 0.000 0.458 110 D N -0.543 119.856 120.400 -0.002 0.000 2.178 110 D HA -0.052 4.588 4.640 0.000 0.000 0.201 110 D C 1.701 178.000 176.300 -0.002 0.000 0.980 110 D CA 1.537 55.536 54.000 -0.002 0.000 0.842 110 D CB 0.044 40.843 40.800 -0.002 0.000 0.948 110 D HN 0.482 nan 8.370 nan 0.000 0.472 111 S N -0.298 115.400 115.700 -0.002 0.000 3.446 111 S HA 0.383 4.853 4.470 0.000 0.000 0.177 111 S C 1.458 176.057 174.600 -0.002 0.000 0.834 111 S CA 0.124 58.323 58.200 -0.002 0.000 1.201 111 S CB 0.146 63.344 63.200 -0.002 0.000 0.765 111 S HN 0.176 nan 8.310 nan 0.000 0.761 112 A N 1.091 123.910 122.820 -0.002 0.000 2.278 112 A HA 0.435 4.755 4.320 0.000 0.000 0.212 112 A C 1.814 179.396 177.584 -0.003 0.000 1.213 112 A CA 0.749 52.785 52.037 -0.002 0.000 0.840 112 A CB -1.098 17.901 19.000 -0.002 0.000 0.866 112 A HN 0.595 nan 8.150 nan 0.000 0.489 113 G N 0.300 109.098 108.800 -0.003 0.000 2.469 113 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 113 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 113 G C 1.716 176.614 174.900 -0.003 0.000 1.136 113 G CA 1.430 46.528 45.100 -0.003 0.000 0.759 113 G HN 0.506 nan 8.290 nan 0.000 0.562 114 S N 0.656 116.354 115.700 -0.003 0.000 2.348 114 S HA -0.055 4.415 4.470 0.000 0.000 0.221 114 S C 2.243 176.841 174.600 -0.004 0.000 1.033 114 S CA 1.010 59.208 58.200 -0.003 0.000 1.010 114 S CB -0.411 62.787 63.200 -0.003 0.000 0.891 114 S HN 0.299 nan 8.310 nan 0.000 0.442 115 L N 0.856 122.077 121.223 -0.003 0.000 2.189 115 L HA -0.053 4.287 4.340 0.000 0.000 0.214 115 L C 0.442 177.310 176.870 -0.004 0.000 1.097 115 L CA 0.849 55.687 54.840 -0.003 0.000 0.764 115 L CB -0.469 41.588 42.059 -0.003 0.000 0.900 115 L HN 0.266 nan 8.230 nan 0.000 0.436 116 I N 0.285 120.853 120.570 -0.004 0.000 2.325 116 I HA 0.081 4.251 4.170 0.000 0.000 0.291 116 I C -0.001 176.113 176.117 -0.005 0.000 1.019 116 I CA -0.315 60.982 61.300 -0.004 0.000 1.302 116 I CB 0.887 38.885 38.000 -0.004 0.000 1.401 116 I HN 0.024 nan 8.210 nan 0.000 0.485 117 Q N 7.266 127.063 119.800 -0.005 0.000 2.331 117 Q HA 0.394 4.734 4.340 0.000 0.000 0.257 117 Q C -2.125 173.871 176.000 -0.007 0.000 0.957 117 Q CA -1.783 54.016 55.803 -0.006 0.000 0.923 117 Q CB 1.211 29.945 28.738 -0.006 0.000 1.212 117 Q HN 0.367 nan 8.270 nan 0.000 0.443 118 P HA 0.031 nan 4.420 nan 0.000 0.265 118 P C -0.226 177.069 177.300 -0.009 0.000 1.193 118 P CA 0.117 63.213 63.100 -0.008 0.000 0.765 118 P CB 0.441 32.136 31.700 -0.009 0.000 0.823 119 M N 3.211 122.805 119.600 -0.009 0.000 2.217 119 M HA 0.029 4.509 4.480 0.000 0.000 0.352 119 M C -0.007 176.286 176.300 -0.011 0.000 1.376 119 M CA -0.081 55.213 55.300 -0.009 0.000 1.107 119 M CB 0.366 32.961 32.600 -0.008 0.000 1.723 119 M HN 0.290 nan 8.290 nan 0.000 0.461 120 Q N 4.537 124.330 119.800 -0.012 0.000 2.293 120 Q HA 0.375 4.715 4.340 0.000 0.000 0.251 120 Q C -0.688 175.302 176.000 -0.016 0.000 0.930 120 Q CA -0.043 55.750 55.803 -0.016 0.000 0.893 120 Q CB 1.312 30.040 28.738 -0.016 0.000 1.215 120 Q HN 0.624 nan 8.270 nan 0.000 0.425 121 I N 4.017 124.575 120.570 -0.020 0.000 2.328 121 I HA 0.280 4.450 4.170 0.000 0.000 0.287 121 I C -1.927 174.175 176.117 -0.025 0.000 1.012 121 I CA -2.199 59.089 61.300 -0.020 0.000 1.195 121 I CB 0.674 38.662 38.000 -0.020 0.000 1.350 121 I HN 0.260 nan 8.210 nan 0.000 0.464 122 P HA 0.381 nan 4.420 nan 0.000 0.266 122 P C 0.414 177.695 177.300 -0.030 0.000 1.195 122 P CA 0.568 63.653 63.100 -0.025 0.000 0.768 122 P CB 0.556 32.246 31.700 -0.018 0.000 0.838 123 G N 1.295 110.070 108.800 -0.041 0.000 2.760 123 G HA2 -0.129 3.831 3.960 0.000 0.000 0.246 123 G HA3 -0.129 3.831 3.960 0.000 0.000 0.246 123 G C -0.863 173.990 174.900 -0.079 0.000 1.359 123 G CA -0.619 44.450 45.100 -0.053 0.000 0.861 123 G HN 0.552 nan 8.290 nan 0.000 0.541 124 I N -0.335 120.178 120.570 -0.096 0.000 2.740 124 I HA 0.501 4.671 4.170 0.000 0.000 0.303 124 I C 0.302 176.394 176.117 -0.042 0.000 1.044 124 I CA -1.088 60.140 61.300 -0.121 0.000 1.064 124 I CB 2.156 39.975 38.000 -0.302 0.000 1.249 124 I HN 0.430 nan 8.210 nan 0.000 0.433 125 I N 4.698 125.252 120.570 -0.027 0.000 2.282 125 I HA 0.264 4.434 4.170 0.000 0.000 0.290 125 I C 0.045 176.182 176.117 0.034 0.000 1.090 125 I CA -0.044 61.257 61.300 0.002 0.000 1.231 125 I CB 0.449 38.445 38.000 -0.007 0.000 1.434 125 I HN 0.442 nan 8.210 nan 0.000 0.487 126 M N 6.856 126.492 119.600 0.059 0.000 2.200 126 M HA 0.275 4.755 4.480 0.000 0.000 0.355 126 M C -1.881 174.424 176.300 0.009 0.000 1.283 126 M CA -1.271 54.071 55.300 0.070 0.000 1.124 126 M CB 0.740 33.373 32.600 0.056 0.000 1.625 126 M HN 0.260 nan 8.290 nan 0.000 0.463 127 P HA 0.078 nan 4.420 nan 0.000 0.273 127 P C -0.443 176.831 177.300 -0.043 0.000 1.258 127 P CA -0.302 62.795 63.100 -0.006 0.000 0.802 127 P CB 0.267 31.977 31.700 0.017 0.000 1.040 128 G N 0.593 109.376 108.800 -0.029 0.000 2.298 128 G HA2 0.193 4.153 3.960 0.000 0.000 0.263 128 G HA3 0.193 4.153 3.960 0.000 0.000 0.263 128 G C -0.319 174.539 174.900 -0.069 0.000 1.229 128 G CA -0.359 44.715 45.100 -0.043 0.000 0.976 128 G HN 0.347 nan 8.290 nan 0.000 0.459 129 L N 3.814 124.947 121.223 -0.150 0.000 2.312 129 L HA 0.244 4.584 4.340 0.000 0.000 0.287 129 L C 1.379 178.212 176.870 -0.062 0.000 1.091 129 L CA -0.663 54.002 54.840 -0.290 0.000 0.846 129 L CB 0.437 42.232 42.059 -0.440 0.000 1.219 129 L HN 0.542 nan 8.230 nan 0.000 0.439 130 R N 3.941 124.522 120.500 0.136 0.000 2.538 130 R HA 0.005 4.345 4.340 0.000 0.000 0.282 130 R C 0.235 176.615 176.300 0.133 0.000 1.009 130 R CA -0.268 55.914 56.100 0.136 0.000 1.063 130 R CB 0.401 30.796 30.300 0.158 0.000 0.945 130 R HN 0.543 nan 8.270 nan 0.000 0.414 131 R N 5.280 125.808 120.500 0.046 0.000 2.343 131 R HA 0.058 4.398 4.340 0.000 0.000 0.326 131 R C -0.398 175.915 176.300 0.022 0.000 1.055 131 R CA -0.204 55.910 56.100 0.024 0.000 0.961 131 R CB 0.194 30.485 30.300 -0.016 0.000 0.978 131 R HN 0.512 nan 8.270 nan 0.000 0.443 132 L N 5.292 126.540 121.223 0.040 0.000 2.410 132 L HA 0.105 4.445 4.340 0.000 0.000 0.273 132 L C 1.433 178.288 176.870 -0.026 0.000 1.144 132 L CA 0.009 54.854 54.840 0.009 0.000 0.863 132 L CB 1.170 43.243 42.059 0.023 0.000 1.140 132 L HN 0.870 nan 8.230 nan 0.000 0.463 133 T N -0.843 113.681 114.554 -0.049 0.000 3.479 133 T HA 0.229 4.579 4.350 0.000 0.000 0.197 133 T C 1.654 176.302 174.700 -0.087 0.000 0.912 133 T CA -0.092 61.963 62.100 -0.076 0.000 1.281 133 T CB -0.377 68.431 68.868 -0.100 0.000 1.588 133 T HN 0.345 nan 8.240 nan 0.000 0.389 134 I N 2.038 122.547 120.570 -0.101 0.000 2.500 134 I HA -0.434 3.736 4.170 0.000 0.000 0.236 134 I C 2.900 178.969 176.117 -0.079 0.000 0.933 134 I CA 2.519 63.758 61.300 -0.102 0.000 1.250 134 I CB -0.614 37.344 38.000 -0.069 0.000 0.957 134 I HN 0.332 nan 8.210 nan 0.000 0.405 135 R N 1.028 121.490 120.500 -0.063 0.000 2.103 135 R HA -0.203 4.137 4.340 0.000 0.000 0.242 135 R C 1.606 177.865 176.300 -0.067 0.000 1.142 135 R CA 2.186 58.250 56.100 -0.059 0.000 0.960 135 R CB -0.203 30.067 30.300 -0.050 0.000 0.858 135 R HN 0.475 nan 8.270 nan 0.000 0.439 136 D N 0.121 120.481 120.400 -0.067 0.000 2.349 136 D HA -0.080 4.560 4.640 0.000 0.000 0.224 136 D C 1.503 177.758 176.300 -0.074 0.000 1.029 136 D CA 0.435 54.395 54.000 -0.066 0.000 0.879 136 D CB 0.255 41.020 40.800 -0.059 0.000 0.906 136 D HN 0.347 nan 8.370 nan 0.000 0.528 137 L N 0.285 121.455 121.223 -0.088 0.000 2.509 137 L HA 0.139 4.479 4.340 0.000 0.000 0.222 137 L C 0.702 177.552 176.870 -0.034 0.000 1.123 137 L CA 0.391 55.171 54.840 -0.100 0.000 0.856 137 L CB 0.301 42.236 42.059 -0.206 0.000 0.985 137 L HN -0.120 nan 8.230 nan 0.000 0.456 138 L N -1.538 119.658 121.223 -0.044 0.000 2.260 138 L HA 0.575 4.915 4.340 0.000 0.000 0.265 138 L C 0.212 177.015 176.870 -0.112 0.000 1.015 138 L CA -0.946 53.862 54.840 -0.052 0.000 0.826 138 L CB 1.080 43.097 42.059 -0.069 0.000 1.373 138 L HN -0.229 nan 8.230 nan 0.000 0.450 139 A N 0.407 123.123 122.820 -0.173 0.000 2.409 139 A HA 0.417 4.737 4.320 0.000 0.000 0.262 139 A C -0.523 176.875 177.584 -0.312 0.000 1.113 139 A CA -0.152 51.749 52.037 -0.226 0.000 0.790 139 A CB 0.094 18.934 19.000 -0.267 0.000 1.046 139 A HN 0.689 nan 8.150 nan 0.000 0.496 140 Q N 1.528 121.158 119.800 -0.282 0.000 2.381 140 Q HA 0.518 4.858 4.340 0.000 0.000 0.263 140 Q C 0.088 175.870 176.000 -0.363 0.000 1.030 140 Q CA -0.311 55.309 55.803 -0.305 0.000 0.772 140 Q CB 2.032 30.665 28.738 -0.176 0.000 1.232 140 Q HN 0.863 nan 8.270 nan 0.000 0.476 141 G N 1.726 110.157 108.800 -0.615 0.000 2.473 141 G HA2 0.530 4.490 3.960 0.000 0.000 0.321 141 G HA3 0.530 4.490 3.960 0.000 0.000 0.321 141 G C -0.548 174.241 174.900 -0.184 0.000 1.200 141 G CA -0.590 44.161 45.100 -0.581 0.000 0.963 141 G HN 0.266 nan 8.290 nan 0.000 0.483 142 R N -0.352 120.186 120.500 0.064 0.000 2.531 142 R HA 0.701 5.041 4.340 0.000 0.000 0.273 142 R C 0.038 176.582 176.300 0.406 0.000 1.070 142 R CA -0.216 56.004 56.100 0.199 0.000 1.112 142 R CB 1.517 31.889 30.300 0.121 0.000 1.049 142 R HN 0.596 nan 8.270 nan 0.000 0.508 143 T N -1.620 113.104 114.554 0.282 0.000 2.647 143 T HA 0.385 4.735 4.350 0.000 0.000 0.295 143 T C -0.710 174.053 174.700 0.104 0.000 1.126 143 T CA 0.015 62.238 62.100 0.204 0.000 1.040 143 T CB 0.934 69.917 68.868 0.191 0.000 1.472 143 T HN 0.541 nan 8.240 nan 0.000 0.500 144 S N -0.275 115.456 115.700 0.052 0.000 2.883 144 S HA 0.348 4.818 4.470 0.000 0.000 0.227 144 S C -0.248 174.356 174.600 0.007 0.000 0.779 144 S CA -0.144 58.075 58.200 0.032 0.000 1.232 144 S CB -0.321 62.898 63.200 0.031 0.000 1.314 144 S HN 0.639 nan 8.310 nan 0.000 0.554 145 S N 0.638 116.333 115.700 -0.008 0.000 2.745 145 S HA 0.612 5.082 4.470 0.000 0.000 0.306 145 S C 0.596 175.181 174.600 -0.026 0.000 1.137 145 S CA -0.341 57.843 58.200 -0.027 0.000 0.900 145 S CB 1.745 64.912 63.200 -0.056 0.000 1.176 145 S HN 0.281 nan 8.310 nan 0.000 0.520 146 N N 0.125 118.805 118.700 -0.032 0.000 2.416 146 N HA 0.338 5.078 4.740 0.000 0.000 0.177 146 N C -0.144 175.343 175.510 -0.040 0.000 1.036 146 N CA 0.967 54.001 53.050 -0.027 0.000 0.901 146 N CB 0.171 38.643 38.487 -0.025 0.000 0.976 146 N HN 0.684 nan 8.380 nan 0.000 0.444 147 A N -0.857 121.923 122.820 -0.067 0.000 2.536 147 A HA 0.606 4.926 4.320 0.000 0.000 0.293 147 A C -1.931 175.564 177.584 -0.148 0.000 1.119 147 A CA -0.725 51.257 52.037 -0.091 0.000 0.654 147 A CB 0.639 19.592 19.000 -0.079 0.000 1.291 147 A HN 0.058 nan 8.150 nan 0.000 0.439 148 L N 0.206 121.320 121.223 -0.181 0.000 2.370 148 L HA 0.660 5.000 4.340 0.000 0.000 0.266 148 L C -0.652 176.066 176.870 -0.254 0.000 1.002 148 L CA -0.431 54.259 54.840 -0.249 0.000 0.818 148 L CB 2.276 44.122 42.059 -0.355 0.000 1.325 148 L HN 0.825 nan 8.230 nan 0.000 0.418 149 E N 1.948 122.004 120.200 -0.240 0.000 2.272 149 E HA 0.561 4.911 4.350 0.000 0.000 0.269 149 E C -1.860 174.634 176.600 -0.177 0.000 0.877 149 E CA -0.651 55.584 56.400 -0.275 0.000 0.755 149 E CB 2.831 32.423 29.700 -0.180 0.000 1.192 149 E HN 0.433 nan 8.360 nan 0.000 0.422 150 Y N -1.151 119.085 120.300 -0.108 0.000 2.705 150 Y HA 0.709 5.259 4.550 0.000 0.000 0.332 150 Y C -1.278 174.580 175.900 -0.071 0.000 1.221 150 Y CA -1.384 56.646 58.100 -0.117 0.000 1.059 150 Y CB 0.502 38.841 38.460 -0.201 0.000 1.298 150 Y HN 0.196 nan 8.280 nan 0.000 0.459 151 V N 0.103 120.191 119.914 0.289 0.000 2.638 151 V HA 0.882 5.002 4.120 0.000 0.000 0.306 151 V C -0.907 175.317 176.094 0.216 0.000 1.052 151 V CA -1.141 61.298 62.300 0.232 0.000 0.885 151 V CB 1.533 33.456 31.823 0.166 0.000 0.999 151 V HN 1.102 nan 8.190 nan 0.000 0.424 152 R N 1.732 122.350 120.500 0.196 0.000 2.621 152 R HA 0.612 4.952 4.340 0.000 0.000 0.292 152 R C -0.408 175.888 176.300 -0.007 0.000 0.969 152 R CA -0.620 55.530 56.100 0.083 0.000 0.887 152 R CB 2.399 32.733 30.300 0.057 0.000 1.180 152 R HN 0.869 nan 8.270 nan 0.000 0.450 153 E N 2.963 123.076 120.200 -0.144 0.000 2.383 153 E HA -0.093 4.257 4.350 0.000 0.000 0.257 153 E C -0.008 176.453 176.600 -0.232 0.000 1.079 153 E CA 0.018 56.162 56.400 -0.428 0.000 0.934 153 E CB 0.668 30.127 29.700 -0.403 0.000 0.978 153 E HN 0.592 nan 8.360 nan 0.000 0.462 154 E N 3.001 123.066 120.200 -0.224 0.000 2.008 154 E HA -0.017 4.333 4.350 0.000 0.000 0.191 154 E C 0.121 176.676 176.600 -0.074 0.000 0.986 154 E CA 0.872 57.214 56.400 -0.098 0.000 0.807 154 E CB 0.307 29.976 29.700 -0.053 0.000 0.766 154 E HN 0.331 nan 8.360 nan 0.000 0.450 155 V N 1.564 121.429 119.914 -0.082 0.000 2.525 155 V HA 0.240 4.360 4.120 0.000 0.000 0.299 155 V C -0.780 175.346 176.094 0.054 0.000 1.034 155 V CA -0.613 61.681 62.300 -0.009 0.000 0.863 155 V CB 1.765 33.591 31.823 0.005 0.000 0.999 155 V HN 0.149 nan 8.190 nan 0.000 0.423 156 F N 4.106 123.998 119.950 -0.098 0.000 2.293 156 F HA 0.332 4.859 4.527 0.000 0.000 0.370 156 F C 0.594 176.367 175.800 -0.045 0.000 1.090 156 F CA -0.698 57.254 58.000 -0.079 0.000 1.133 156 F CB 0.854 39.808 39.000 -0.076 0.000 1.360 156 F HN 0.528 nan 8.300 nan 0.000 0.489 157 T N 3.483 118.211 114.554 0.289 0.000 3.474 157 T HA -0.034 4.316 4.350 0.000 0.000 0.270 157 T C 0.041 174.748 174.700 0.011 0.000 1.079 157 T CA -0.176 61.971 62.100 0.078 0.000 1.110 157 T CB -0.751 68.166 68.868 0.080 0.000 1.087 157 T HN 0.470 nan 8.240 nan 0.000 0.784 158 N N 2.886 121.381 118.700 -0.342 0.000 2.401 158 N HA 0.080 4.820 4.740 0.000 0.000 0.255 158 N C 0.484 175.885 175.510 -0.182 0.000 1.110 158 N CA -0.193 52.590 53.050 -0.445 0.000 0.949 158 N CB 0.323 38.270 38.487 -0.899 0.000 1.110 158 N HN 0.214 nan 8.380 nan 0.000 0.490 159 N N 2.022 120.683 118.700 -0.065 0.000 2.275 159 N HA 0.139 4.879 4.740 0.000 0.000 0.236 159 N C -0.703 174.794 175.510 -0.022 0.000 1.154 159 N CA -0.200 52.829 53.050 -0.036 0.000 0.866 159 N CB 0.577 39.061 38.487 -0.005 0.000 1.093 159 N HN 0.599 nan 8.380 nan 0.000 0.515 160 A N 0.757 123.560 122.820 -0.028 0.000 2.567 160 A HA 0.181 4.501 4.320 0.000 0.000 0.240 160 A C 0.162 177.736 177.584 -0.017 0.000 1.053 160 A CA 0.659 52.691 52.037 -0.009 0.000 0.755 160 A CB 0.216 19.212 19.000 -0.007 0.000 0.978 160 A HN 0.298 nan 8.150 nan 0.000 0.507 161 D N 0.330 120.726 120.400 -0.006 0.000 2.759 161 D HA 0.449 5.089 4.640 0.000 0.000 0.321 161 D C -0.950 175.349 176.300 -0.003 0.000 1.267 161 D CA -0.320 53.675 54.000 -0.008 0.000 0.933 161 D CB 1.418 42.212 40.800 -0.009 0.000 1.431 161 D HN 0.368 nan 8.370 nan 0.000 0.504 162 V N 0.897 120.808 119.914 -0.004 0.000 2.614 162 V HA 0.406 4.526 4.120 0.000 0.000 0.291 162 V C 0.062 176.156 176.094 0.001 0.000 1.049 162 V CA -0.456 61.843 62.300 -0.001 0.000 1.038 162 V CB 1.156 32.977 31.823 -0.003 0.000 0.980 162 V HN 0.342 nan 8.190 nan 0.000 0.481 163 V N 3.654 123.569 119.914 0.002 0.000 2.459 163 V HA 0.711 4.831 4.120 0.000 0.000 0.295 163 V C 0.507 176.602 176.094 0.003 0.000 1.029 163 V CA -0.632 61.670 62.300 0.003 0.000 0.874 163 V CB 1.517 33.343 31.823 0.006 0.000 0.985 163 V HN 1.036 nan 8.190 nan 0.000 0.438 164 A N 3.017 125.839 122.820 0.002 0.000 2.340 164 A HA 0.472 4.792 4.320 0.000 0.000 0.268 164 A C 0.259 177.845 177.584 0.003 0.000 1.100 164 A CA -0.333 51.705 52.037 0.002 0.000 0.803 164 A CB 0.231 19.232 19.000 0.002 0.000 1.043 164 A HN 0.946 nan 8.150 nan 0.000 0.488 165 E N 1.522 121.724 120.200 0.002 0.000 2.452 165 E HA 0.107 4.457 4.350 0.000 0.000 0.261 165 E C 0.117 176.719 176.600 0.003 0.000 0.987 165 E CA 0.507 56.909 56.400 0.003 0.000 0.926 165 E CB 0.120 29.821 29.700 0.002 0.000 0.934 165 E HN 0.647 nan 8.360 nan 0.000 0.452 166 K N 0.701 121.103 120.400 0.003 0.000 3.730 166 K HA -0.233 4.087 4.320 0.000 0.000 0.276 166 K C -1.254 175.348 176.600 0.004 0.000 0.904 166 K CA 0.873 57.162 56.287 0.003 0.000 0.741 166 K CB -2.192 30.310 32.500 0.003 0.000 1.542 166 K HN 0.407 nan 8.250 nan 0.000 0.446 167 A N 0.951 123.773 122.820 0.004 0.000 2.569 167 A HA 0.681 5.001 4.320 0.000 0.000 0.290 167 A C -0.924 176.663 177.584 0.005 0.000 1.136 167 A CA -0.983 51.056 52.037 0.004 0.000 0.710 167 A CB 1.199 20.201 19.000 0.004 0.000 1.303 167 A HN 0.507 nan 8.150 nan 0.000 0.413 168 L N 0.819 122.045 121.223 0.005 0.000 2.477 168 L HA 0.346 4.686 4.340 0.000 0.000 0.272 168 L C 0.359 177.234 176.870 0.008 0.000 1.157 168 L CA 0.446 55.290 54.840 0.007 0.000 0.889 168 L CB -0.288 41.775 42.059 0.007 0.000 1.158 168 L HN 0.652 nan 8.230 nan 0.000 0.473 169 K N 5.320 125.726 120.400 0.010 0.000 2.180 169 K HA 0.323 4.643 4.320 0.000 0.000 0.251 169 K C -2.169 174.440 176.600 0.014 0.000 1.014 169 K CA -1.035 55.259 56.287 0.012 0.000 0.913 169 K CB 0.162 32.671 32.500 0.014 0.000 1.008 169 K HN 0.521 nan 8.250 nan 0.000 0.490 170 P HA 0.096 nan 4.420 nan 0.000 0.278 170 P C -1.421 175.895 177.300 0.026 0.000 1.238 170 P CA -0.376 62.734 63.100 0.017 0.000 0.794 170 P CB 0.807 32.515 31.700 0.013 0.000 0.955 171 E N 1.618 121.835 120.200 0.028 0.000 2.133 171 E HA 0.374 4.724 4.350 0.000 0.000 0.274 171 E C -0.818 175.814 176.600 0.053 0.000 0.930 171 E CA -0.411 56.012 56.400 0.039 0.000 0.770 171 E CB 0.688 30.408 29.700 0.032 0.000 1.104 171 E HN 0.318 nan 8.360 nan 0.000 0.403 172 S N 3.094 118.843 115.700 0.081 0.000 2.722 172 S HA 0.477 4.947 4.470 0.000 0.000 0.292 172 S C -0.914 173.764 174.600 0.131 0.000 1.135 172 S CA -0.705 57.571 58.200 0.127 0.000 1.003 172 S CB 1.459 64.786 63.200 0.212 0.000 1.067 172 S HN 0.683 nan 8.310 nan 0.000 0.546 173 D N -0.500 120.004 120.400 0.173 0.000 2.655 173 D HA 0.547 5.187 4.640 0.000 0.000 0.229 173 D C -1.462 174.926 176.300 0.146 0.000 1.229 173 D CA -0.427 53.649 54.000 0.127 0.000 0.807 173 D CB 1.005 41.859 40.800 0.090 0.000 1.514 173 D HN 0.392 nan 8.370 nan 0.000 0.444 174 I N 0.772 121.386 120.570 0.074 0.000 2.785 174 I HA 0.533 4.703 4.170 0.000 0.000 0.302 174 I C -0.384 175.754 176.117 0.034 0.000 1.069 174 I CA -0.696 60.600 61.300 -0.006 0.000 1.045 174 I CB 2.501 40.432 38.000 -0.113 0.000 1.236 174 I HN 0.232 nan 8.210 nan 0.000 0.429 175 T N 3.417 117.900 114.554 -0.117 0.000 2.893 175 T HA 0.686 5.036 4.350 0.000 0.000 0.293 175 T C -0.976 173.568 174.700 -0.260 0.000 1.027 175 T CA -0.432 61.650 62.100 -0.031 0.000 0.988 175 T CB 1.507 70.367 68.868 -0.013 0.000 1.043 175 T HN 0.172 nan 8.240 nan 0.000 0.461 176 F N 0.915 120.864 119.950 -0.002 0.000 2.640 176 F HA 0.806 5.333 4.527 0.000 0.000 0.324 176 F C 0.375 176.176 175.800 0.001 0.000 1.077 176 F CA -0.733 57.266 58.000 -0.002 0.000 0.965 176 F CB 2.191 41.183 39.000 -0.012 0.000 1.351 176 F HN 0.650 nan 8.300 nan 0.000 0.487 177 S N 0.223 116.047 115.700 0.208 0.000 2.552 177 S HA 0.446 4.916 4.470 0.000 0.000 0.272 177 S C -1.657 172.994 174.600 0.085 0.000 1.150 177 S CA -1.154 57.111 58.200 0.107 0.000 0.849 177 S CB 1.945 65.182 63.200 0.062 0.000 1.113 177 S HN 0.713 nan 8.310 nan 0.000 0.458 178 K N 1.602 122.015 120.400 0.022 0.000 2.281 178 K HA 0.322 4.642 4.320 0.000 0.000 0.272 178 K C -0.819 175.711 176.600 -0.115 0.000 1.048 178 K CA -0.436 55.826 56.287 -0.042 0.000 0.898 178 K CB 0.629 33.095 32.500 -0.057 0.000 1.128 178 K HN 0.609 nan 8.250 nan 0.000 0.460 179 Q N 2.170 121.827 119.800 -0.238 0.000 2.230 179 Q HA 0.288 4.628 4.340 0.000 0.000 0.253 179 Q C -0.607 175.054 176.000 -0.565 0.000 0.919 179 Q CA -0.317 55.279 55.803 -0.344 0.000 0.908 179 Q CB 2.081 30.664 28.738 -0.257 0.000 1.245 179 Q HN 0.610 nan 8.270 nan 0.000 0.437 180 T N 0.579 114.936 114.554 -0.329 0.000 2.885 180 T HA 0.742 5.092 4.350 0.000 0.000 0.285 180 T C -0.774 173.819 174.700 -0.178 0.000 1.019 180 T CA -0.735 61.200 62.100 -0.275 0.000 1.010 180 T CB 1.588 70.360 68.868 -0.160 0.000 1.022 180 T HN 0.553 nan 8.240 nan 0.000 0.466 181 A N 3.258 125.990 122.820 -0.146 0.000 2.466 181 A HA 0.568 4.888 4.320 0.000 0.000 0.291 181 A C -0.046 177.513 177.584 -0.041 0.000 1.234 181 A CA -0.899 51.116 52.037 -0.037 0.000 0.752 181 A CB 0.373 19.397 19.000 0.039 0.000 1.153 181 A HN 0.732 nan 8.150 nan 0.000 0.458 182 N N 0.641 119.331 118.700 -0.016 0.000 2.503 182 N HA 0.267 5.007 4.740 0.000 0.000 0.267 182 N C -0.400 175.115 175.510 0.008 0.000 1.214 182 N CA 0.006 53.048 53.050 -0.014 0.000 0.959 182 N CB 1.645 40.127 38.487 -0.007 0.000 1.142 182 N HN 0.317 nan 8.380 nan 0.000 0.455 183 V N 3.093 123.010 119.914 0.004 0.000 2.348 183 V HA 0.152 4.272 4.120 0.000 0.000 0.270 183 V C 0.503 176.610 176.094 0.023 0.000 1.037 183 V CA -0.424 61.889 62.300 0.022 0.000 0.872 183 V CB 0.581 32.414 31.823 0.017 0.000 1.002 183 V HN 0.422 nan 8.190 nan 0.000 0.464 184 K N 2.733 123.151 120.400 0.030 0.000 2.132 184 K HA 0.678 4.998 4.320 0.000 0.000 0.241 184 K C -0.122 176.494 176.600 0.026 0.000 1.000 184 K CA -0.488 55.814 56.287 0.025 0.000 0.911 184 K CB 1.723 34.239 32.500 0.026 0.000 1.093 184 K HN 0.565 nan 8.250 nan 0.000 0.460 185 T N 1.154 115.721 114.554 0.023 0.000 2.861 185 T HA 0.601 4.951 4.350 0.000 0.000 0.287 185 T C -0.084 174.628 174.700 0.020 0.000 1.003 185 T CA -0.598 61.517 62.100 0.024 0.000 0.977 185 T CB 0.947 69.832 68.868 0.029 0.000 0.996 185 T HN 0.311 nan 8.240 nan 0.000 0.448 186 I N 2.227 122.806 120.570 0.015 0.000 2.509 186 I HA 0.859 5.029 4.170 0.000 0.000 0.293 186 I C -0.050 176.077 176.117 0.016 0.000 1.020 186 I CA -0.806 60.492 61.300 -0.004 0.000 1.088 186 I CB 1.812 39.790 38.000 -0.036 0.000 1.267 186 I HN 0.819 nan 8.210 nan 0.000 0.430 187 A N 4.333 127.169 122.820 0.026 0.000 2.544 187 A HA 0.840 5.160 4.320 0.000 0.000 0.291 187 A C -1.584 176.119 177.584 0.197 0.000 1.055 187 A CA -0.575 51.533 52.037 0.119 0.000 0.651 187 A CB 1.658 20.748 19.000 0.149 0.000 1.296 187 A HN 1.005 nan 8.150 nan 0.000 0.431 188 H N -1.560 117.559 119.070 0.082 0.000 3.060 188 H HA 0.686 5.242 4.556 0.000 0.000 0.330 188 H C -1.402 173.996 175.328 0.116 0.000 1.305 188 H CA -0.995 55.076 56.048 0.038 0.000 1.209 188 H CB 0.906 30.622 29.762 -0.076 0.000 1.913 188 H HN 1.316 nan 8.280 nan 0.000 0.534 189 W N 1.091 122.376 121.300 -0.025 0.000 2.992 189 W HA 0.740 5.400 4.660 0.000 0.000 0.342 189 W C -2.115 174.344 176.519 -0.099 0.000 1.176 189 W CA -1.388 55.902 57.345 -0.092 0.000 1.118 189 W CB 1.092 30.537 29.460 -0.025 0.000 1.457 189 W HN 0.482 nan 8.180 nan 0.000 0.573 190 V N 2.007 122.008 119.914 0.145 0.000 2.711 190 V HA 0.193 4.313 4.120 0.000 0.000 0.304 190 V C -0.452 175.778 176.094 0.227 0.000 1.097 190 V CA -0.768 61.552 62.300 0.034 0.000 0.906 190 V CB 1.707 33.488 31.823 -0.070 0.000 1.015 190 V HN 0.559 nan 8.190 nan 0.000 0.427 191 Q N 3.917 123.887 119.800 0.284 0.000 2.293 191 Q HA 0.910 5.250 4.340 0.000 0.000 0.261 191 Q C -0.579 175.500 176.000 0.131 0.000 0.960 191 Q CA -0.623 55.321 55.803 0.234 0.000 0.882 191 Q CB 2.656 31.571 28.738 0.294 0.000 1.275 191 Q HN 0.839 nan 8.270 nan 0.000 0.445 192 A N 1.859 124.738 122.820 0.097 0.000 2.485 192 A HA 0.643 4.963 4.320 0.000 0.000 0.292 192 A C -0.587 177.033 177.584 0.060 0.000 1.147 192 A CA -0.758 51.320 52.037 0.068 0.000 0.750 192 A CB 1.886 20.920 19.000 0.057 0.000 1.331 192 A HN 0.768 nan 8.150 nan 0.000 0.419 193 S N -0.556 115.172 115.700 0.047 0.000 2.549 193 S HA 0.090 4.560 4.470 0.000 0.000 0.283 193 S C 1.207 175.830 174.600 0.039 0.000 1.320 193 S CA 0.030 58.253 58.200 0.039 0.000 1.058 193 S CB 0.264 63.481 63.200 0.028 0.000 0.882 193 S HN 0.737 nan 8.310 nan 0.000 0.498 194 R N 2.937 123.462 120.500 0.041 0.000 2.189 194 R HA -0.092 4.248 4.340 0.000 0.000 0.223 194 R C 2.117 178.436 176.300 0.031 0.000 1.092 194 R CA 1.707 57.832 56.100 0.042 0.000 0.989 194 R CB -0.136 30.194 30.300 0.050 0.000 0.876 194 R HN 0.817 nan 8.270 nan 0.000 0.457 195 Q N -0.597 119.218 119.800 0.024 0.000 2.016 195 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 195 Q C 2.139 178.149 176.000 0.016 0.000 0.978 195 Q CA 1.755 57.568 55.803 0.017 0.000 0.833 195 Q CB -0.018 28.727 28.738 0.012 0.000 0.895 195 Q HN 0.153 nan 8.270 nan 0.000 0.427 196 V N 1.057 120.981 119.914 0.018 0.000 2.252 196 V HA -0.325 3.795 4.120 0.000 0.000 0.249 196 V C 2.323 178.427 176.094 0.018 0.000 1.056 196 V CA 1.699 64.008 62.300 0.016 0.000 1.022 196 V CB -0.588 31.247 31.823 0.019 0.000 0.641 196 V HN 0.437 nan 8.190 nan 0.000 0.445 197 M N -0.302 119.314 119.600 0.026 0.000 2.082 197 M HA -0.205 4.275 4.480 0.000 0.000 0.258 197 M C 2.008 178.322 176.300 0.024 0.000 1.069 197 M CA 1.829 57.147 55.300 0.029 0.000 1.102 197 M CB -1.445 31.176 32.600 0.036 0.000 1.336 197 M HN 0.393 nan 8.290 nan 0.000 0.404 198 D N 0.340 120.753 120.400 0.022 0.000 2.178 198 D HA -0.116 4.524 4.640 0.000 0.000 0.202 198 D C 1.572 177.879 176.300 0.012 0.000 0.974 198 D CA 0.989 55.000 54.000 0.018 0.000 0.841 198 D CB -0.110 40.702 40.800 0.019 0.000 0.953 198 D HN 0.367 nan 8.370 nan 0.000 0.478 199 D N 0.430 120.836 120.400 0.010 0.000 2.137 199 D HA 0.004 4.644 4.640 0.000 0.000 0.202 199 D C 0.709 177.010 176.300 0.000 0.000 0.970 199 D CA 0.560 54.562 54.000 0.004 0.000 0.837 199 D CB 0.243 41.044 40.800 0.002 0.000 0.981 199 D HN 0.013 nan 8.370 nan 0.000 0.475 200 A N 1.326 124.146 122.820 0.001 0.000 2.511 200 A HA 0.432 4.752 4.320 0.000 0.000 0.340 200 A C -1.782 175.803 177.584 0.003 0.000 1.396 200 A CA -1.240 50.794 52.037 -0.006 0.000 0.887 200 A CB 1.138 20.128 19.000 -0.017 0.000 1.145 200 A HN -0.140 nan 8.150 nan 0.000 0.497 201 P HA -0.279 nan 4.420 nan 0.000 0.213 201 P C 2.196 179.509 177.300 0.022 0.000 1.176 201 P CA 2.184 65.292 63.100 0.014 0.000 0.919 201 P CB -0.202 31.504 31.700 0.010 0.000 0.791 202 M N -1.051 118.558 119.600 0.014 0.000 2.116 202 M HA -0.201 4.279 4.480 0.000 0.000 0.255 202 M C 2.015 178.354 176.300 0.065 0.000 1.075 202 M CA 2.126 57.441 55.300 0.026 0.000 1.087 202 M CB -2.419 30.174 32.600 -0.012 0.000 1.340 202 M HN -0.070 nan 8.290 nan 0.000 0.402 203 L N 1.228 122.474 121.223 0.038 0.000 2.034 203 L HA -0.284 4.056 4.340 0.000 0.000 0.217 203 L C 2.762 179.720 176.870 0.148 0.000 1.077 203 L CA 2.784 57.678 54.840 0.089 0.000 0.769 203 L CB -1.134 40.952 42.059 0.044 0.000 0.890 203 L HN 0.617 nan 8.230 nan 0.000 0.435 204 Q N -0.049 119.805 119.800 0.091 0.000 1.935 204 Q HA -0.268 4.072 4.340 0.000 0.000 0.212 204 Q C 2.318 178.368 176.000 0.082 0.000 1.008 204 Q CA 3.274 59.122 55.803 0.075 0.000 0.868 204 Q CB -0.884 27.884 28.738 0.052 0.000 0.946 204 Q HN 0.732 nan 8.270 nan 0.000 0.418 205 S N -1.014 114.734 115.700 0.080 0.000 2.419 205 S HA -0.193 4.277 4.470 0.000 0.000 0.233 205 S C 1.937 176.589 174.600 0.086 0.000 1.016 205 S CA 1.066 59.307 58.200 0.068 0.000 0.974 205 S CB -0.883 62.353 63.200 0.059 0.000 0.786 205 S HN 0.576 nan 8.310 nan 0.000 0.492 206 Y N 2.401 122.705 120.300 0.006 0.000 2.163 206 Y HA 0.019 4.569 4.550 0.000 0.000 0.288 206 Y C 1.983 177.889 175.900 0.009 0.000 1.136 206 Y CA 1.228 59.330 58.100 0.004 0.000 1.147 206 Y CB -0.481 37.979 38.460 0.000 0.000 0.987 206 Y HN 0.200 nan 8.280 nan 0.000 0.509 207 I N 0.801 121.381 120.570 0.016 0.000 2.248 207 I HA -0.409 3.761 4.170 0.000 0.000 0.248 207 I C 2.018 178.068 176.117 -0.111 0.000 1.107 207 I CA 1.930 63.188 61.300 -0.070 0.000 1.373 207 I CB -0.646 37.377 38.000 0.038 0.000 1.055 207 I HN 0.434 nan 8.210 nan 0.000 0.418 208 N N 0.990 119.656 118.700 -0.058 0.000 2.025 208 N HA -0.205 4.535 4.740 0.000 0.000 0.194 208 N C 1.479 176.954 175.510 -0.057 0.000 1.044 208 N CA 1.349 54.377 53.050 -0.036 0.000 0.851 208 N CB -0.301 38.181 38.487 -0.008 0.000 1.036 208 N HN 0.381 nan 8.380 nan 0.000 0.422 209 N N 0.685 119.323 118.700 -0.102 0.000 2.430 209 N HA -0.080 4.660 4.740 0.000 0.000 0.186 209 N C 1.286 176.718 175.510 -0.130 0.000 1.032 209 N CA 0.715 53.700 53.050 -0.108 0.000 0.893 209 N CB 0.026 38.432 38.487 -0.135 0.000 0.957 209 N HN 0.243 nan 8.380 nan 0.000 0.442 210 R N -0.071 120.301 120.500 -0.213 0.000 2.223 210 R HA 0.199 4.539 4.340 0.000 0.000 0.198 210 R C 1.891 178.205 176.300 0.023 0.000 0.984 210 R CA 0.027 56.039 56.100 -0.146 0.000 1.018 210 R CB -0.367 29.737 30.300 -0.326 0.000 0.945 210 R HN 0.187 nan 8.270 nan 0.000 0.479 211 L N -0.021 121.205 121.223 0.005 0.000 2.202 211 L HA 0.037 4.377 4.340 0.000 0.000 0.205 211 L C 2.151 179.121 176.870 0.166 0.000 1.083 211 L CA 0.855 55.739 54.840 0.073 0.000 0.790 211 L CB -0.221 41.806 42.059 -0.053 0.000 0.942 211 L HN -0.026 nan 8.230 nan 0.000 0.452 212 M N -1.406 118.253 119.600 0.099 0.000 2.065 212 M HA -0.278 4.202 4.480 0.000 0.000 0.259 212 M C 2.383 178.736 176.300 0.087 0.000 1.069 212 M CA 1.935 57.288 55.300 0.088 0.000 1.110 212 M CB -1.371 31.266 32.600 0.061 0.000 1.328 212 M HN 0.268 nan 8.290 nan 0.000 0.405 213 Y N 1.054 121.348 120.300 -0.009 0.000 2.145 213 Y HA -0.067 4.483 4.550 0.000 0.000 0.286 213 Y C 2.336 178.229 175.900 -0.012 0.000 1.145 213 Y CA 1.906 59.993 58.100 -0.021 0.000 1.148 213 Y CB -0.954 37.482 38.460 -0.040 0.000 0.981 213 Y HN 0.244 nan 8.280 nan 0.000 0.507 214 G N 0.755 109.531 108.800 -0.041 0.000 2.475 214 G HA2 -0.300 3.660 3.960 0.000 0.000 0.220 214 G HA3 -0.300 3.660 3.960 0.000 0.000 0.220 214 G C 1.681 176.451 174.900 -0.218 0.000 1.125 214 G CA 1.208 46.243 45.100 -0.109 0.000 0.755 214 G HN 0.550 nan 8.290 nan 0.000 0.565 215 L N 0.079 121.207 121.223 -0.157 0.000 2.084 215 L HA 0.356 4.696 4.340 0.000 0.000 0.202 215 L C 3.070 179.819 176.870 -0.201 0.000 1.074 215 L CA 1.425 56.119 54.840 -0.244 0.000 0.757 215 L CB -0.344 41.654 42.059 -0.102 0.000 0.918 215 L HN 0.184 nan 8.230 nan 0.000 0.444 216 A N 0.091 122.817 122.820 -0.156 0.000 2.084 216 A HA -0.239 4.081 4.320 0.000 0.000 0.221 216 A C 2.240 179.704 177.584 -0.200 0.000 1.161 216 A CA 2.078 54.032 52.037 -0.138 0.000 0.653 216 A CB -0.929 18.023 19.000 -0.079 0.000 0.802 216 A HN 0.622 nan 8.150 nan 0.000 0.457 217 L N -1.048 119.976 121.223 -0.331 0.000 2.034 217 L HA -0.077 4.263 4.340 0.000 0.000 0.203 217 L C 2.174 178.920 176.870 -0.207 0.000 1.074 217 L CA 1.357 55.998 54.840 -0.331 0.000 0.748 217 L CB -0.272 41.482 42.059 -0.509 0.000 0.905 217 L HN 0.136 nan 8.230 nan 0.000 0.439 218 K N 0.169 120.443 120.400 -0.209 0.000 2.360 218 K HA -0.227 4.093 4.320 0.000 0.000 0.201 218 K C 1.753 178.283 176.600 -0.117 0.000 1.046 218 K CA 1.115 57.309 56.287 -0.155 0.000 0.945 218 K CB -0.129 32.262 32.500 -0.181 0.000 0.750 218 K HN 0.560 nan 8.250 nan 0.000 0.464 219 E N 1.269 121.398 120.200 -0.119 0.000 2.033 219 E HA -0.182 4.168 4.350 0.000 0.000 0.189 219 E C 1.870 178.433 176.600 -0.061 0.000 0.979 219 E CA 0.808 57.161 56.400 -0.079 0.000 0.802 219 E CB 0.069 29.725 29.700 -0.075 0.000 0.763 219 E HN 0.318 nan 8.360 nan 0.000 0.449 220 E N -0.275 119.881 120.200 -0.074 0.000 2.118 220 E HA -0.151 4.199 4.350 0.000 0.000 0.195 220 E C 1.970 178.543 176.600 -0.043 0.000 0.992 220 E CA 1.274 57.641 56.400 -0.056 0.000 0.804 220 E CB -0.373 29.286 29.700 -0.068 0.000 0.741 220 E HN 0.381 nan 8.360 nan 0.000 0.458 221 G N 0.320 109.086 108.800 -0.056 0.000 2.432 221 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 221 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 221 G C 1.554 176.440 174.900 -0.023 0.000 1.135 221 G CA 0.414 45.489 45.100 -0.041 0.000 0.767 221 G HN 0.174 nan 8.290 nan 0.000 0.550 222 Q N 0.020 119.806 119.800 -0.024 0.000 2.020 222 Q HA 0.092 4.432 4.340 0.000 0.000 0.198 222 Q C 2.870 178.882 176.000 0.020 0.000 0.974 222 Q CA 0.635 56.435 55.803 -0.004 0.000 0.829 222 Q CB -0.538 28.195 28.738 -0.009 0.000 0.894 222 Q HN 0.495 nan 8.270 nan 0.000 0.433 223 L N 0.391 121.626 121.223 0.019 0.000 2.089 223 L HA -0.256 4.084 4.340 0.000 0.000 0.213 223 L C 2.422 179.334 176.870 0.070 0.000 1.079 223 L CA 0.936 55.803 54.840 0.046 0.000 0.758 223 L CB -0.526 41.547 42.059 0.022 0.000 0.891 223 L HN 0.180 nan 8.230 nan 0.000 0.433 224 L N -0.611 120.638 121.223 0.043 0.000 2.084 224 L HA -0.008 4.332 4.340 0.000 0.000 0.202 224 L C 1.381 178.275 176.870 0.039 0.000 1.074 224 L CA 1.637 56.506 54.840 0.048 0.000 0.757 224 L CB -0.151 41.924 42.059 0.027 0.000 0.918 224 L HN 0.254 nan 8.230 nan 0.000 0.444 225 N N 0.187 118.902 118.700 0.024 0.000 2.458 225 N HA 0.200 4.940 4.740 0.000 0.000 0.274 225 N C 0.126 175.645 175.510 0.016 0.000 1.242 225 N CA 0.271 53.331 53.050 0.015 0.000 0.904 225 N CB 0.402 38.894 38.487 0.008 0.000 1.206 225 N HN 0.249 nan 8.380 nan 0.000 0.510 226 G N 0.654 109.473 108.800 0.030 0.000 2.255 226 G HA2 -0.121 3.839 3.960 0.000 0.000 0.267 226 G HA3 -0.121 3.839 3.960 0.000 0.000 0.267 226 G C 0.976 175.889 174.900 0.023 0.000 1.177 226 G CA -0.115 45.005 45.100 0.034 0.000 1.027 226 G HN 0.156 nan 8.290 nan 0.000 0.437 227 D N 2.720 123.129 120.400 0.015 0.000 2.190 227 D HA -0.153 4.487 4.640 0.000 0.000 0.200 227 D C 2.297 178.604 176.300 0.011 0.000 0.992 227 D CA 1.942 55.948 54.000 0.009 0.000 0.854 227 D CB -0.134 40.670 40.800 0.007 0.000 0.936 227 D HN 0.811 nan 8.370 nan 0.000 0.462 228 G N -0.365 108.447 108.800 0.021 0.000 2.245 228 G HA2 -0.287 3.673 3.960 0.000 0.000 0.264 228 G HA3 -0.287 3.673 3.960 0.000 0.000 0.264 228 G C 0.657 175.568 174.900 0.017 0.000 0.985 228 G CA 0.988 46.102 45.100 0.024 0.000 0.625 228 G HN 0.576 nan 8.290 nan 0.000 0.536 229 T N 0.246 114.807 114.554 0.012 0.000 2.909 229 T HA 0.576 4.926 4.350 0.000 0.000 0.289 229 T C 1.791 176.496 174.700 0.010 0.000 1.005 229 T CA 1.571 63.676 62.100 0.009 0.000 1.084 229 T CB 0.498 69.369 68.868 0.006 0.000 0.975 229 T HN 2.041 nan 8.240 nan 0.000 0.509 230 G N 4.606 113.411 108.800 0.008 0.000 2.698 230 G HA2 -0.329 3.631 3.960 0.000 0.000 0.337 230 G HA3 -0.329 3.631 3.960 0.000 0.000 0.337 230 G C 0.802 175.709 174.900 0.011 0.000 1.196 230 G CA 1.000 46.105 45.100 0.008 0.000 0.965 230 G HN 0.783 nan 8.290 nan 0.000 0.550 231 D N 1.614 122.021 120.400 0.011 0.000 2.355 231 D HA 0.033 4.673 4.640 0.000 0.000 0.206 231 D C 0.586 176.896 176.300 0.016 0.000 1.010 231 D CA -0.039 53.969 54.000 0.013 0.000 0.875 231 D CB -0.079 40.729 40.800 0.013 0.000 0.966 231 D HN 0.355 nan 8.370 nan 0.000 0.512 232 N N 2.383 121.091 118.700 0.014 0.000 2.468 232 N HA 0.058 4.798 4.740 0.000 0.000 0.265 232 N C 0.236 175.763 175.510 0.028 0.000 1.199 232 N CA 0.045 53.105 53.050 0.017 0.000 0.928 232 N CB 1.140 39.635 38.487 0.013 0.000 1.059 232 N HN 0.046 nan 8.380 nan 0.000 0.467 233 L N -0.010 121.236 121.223 0.037 0.000 2.473 233 L HA 0.245 4.585 4.340 0.000 0.000 0.268 233 L C 0.888 177.804 176.870 0.078 0.000 1.215 233 L CA -0.080 54.796 54.840 0.059 0.000 0.823 233 L CB 0.013 42.112 42.059 0.066 0.000 1.099 233 L HN 0.409 nan 8.230 nan 0.000 0.483 234 E N 0.584 120.851 120.200 0.111 0.000 1.985 234 E HA 0.272 4.622 4.350 0.000 0.000 0.268 234 E C 0.251 176.966 176.600 0.191 0.000 1.219 234 E CA -0.188 56.281 56.400 0.115 0.000 0.942 234 E CB 0.145 29.915 29.700 0.117 0.000 1.045 234 E HN 0.849 nan 8.360 nan 0.000 0.413 235 G N 3.239 112.110 108.800 0.118 0.000 2.606 235 G HA2 -0.028 3.932 3.960 0.000 0.000 0.252 235 G HA3 -0.028 3.932 3.960 0.000 0.000 0.252 235 G C 1.162 176.100 174.900 0.064 0.000 1.206 235 G CA -0.703 44.483 45.100 0.143 0.000 0.861 235 G HN 0.437 nan 8.290 nan 0.000 0.561 236 L N 0.941 122.241 121.223 0.129 0.000 1.987 236 L HA -0.238 4.102 4.340 0.000 0.000 0.230 236 L C 2.701 179.536 176.870 -0.060 0.000 1.089 236 L CA 2.086 56.957 54.840 0.052 0.000 0.802 236 L CB -1.109 41.046 42.059 0.160 0.000 0.905 236 L HN 0.590 nan 8.230 nan 0.000 0.441 237 N N -0.176 118.516 118.700 -0.014 0.000 2.247 237 N HA -0.234 4.506 4.740 0.000 0.000 0.189 237 N C 1.793 177.265 175.510 -0.064 0.000 1.009 237 N CA 1.347 54.374 53.050 -0.039 0.000 0.872 237 N CB -0.121 38.355 38.487 -0.017 0.000 0.980 237 N HN 0.294 nan 8.380 nan 0.000 0.436 238 K N 1.159 121.518 120.400 -0.068 0.000 2.021 238 K HA 0.057 4.377 4.320 0.000 0.000 0.205 238 K C 1.921 178.455 176.600 -0.110 0.000 1.047 238 K CA 0.747 56.992 56.287 -0.070 0.000 0.943 238 K CB -0.519 31.953 32.500 -0.048 0.000 0.725 238 K HN -0.129 nan 8.250 nan 0.000 0.439 239 V N 1.732 121.529 119.914 -0.196 0.000 2.427 239 V HA -0.034 4.086 4.120 0.000 0.000 0.248 239 V C 1.136 177.114 176.094 -0.192 0.000 1.051 239 V CA 0.970 63.118 62.300 -0.253 0.000 1.048 239 V CB -1.059 30.415 31.823 -0.580 0.000 0.666 239 V HN 0.468 nan 8.190 nan 0.000 0.456 240 A N 0.490 123.201 122.820 -0.183 0.000 2.613 240 A HA 0.107 4.427 4.320 0.000 0.000 0.230 240 A C 0.677 178.198 177.584 -0.105 0.000 1.051 240 A CA 0.690 52.645 52.037 -0.137 0.000 0.754 240 A CB -0.312 18.619 19.000 -0.114 0.000 0.979 240 A HN 0.419 nan 8.150 nan 0.000 0.510 241 T N 2.123 116.620 114.554 -0.096 0.000 2.869 241 T HA 0.496 4.846 4.350 0.000 0.000 0.295 241 T C 0.716 175.381 174.700 -0.059 0.000 0.987 241 T CA 0.426 62.482 62.100 -0.073 0.000 1.109 241 T CB 1.027 69.851 68.868 -0.073 0.000 0.932 241 T HN 1.141 nan 8.240 nan 0.000 0.518 242 A N 3.156 125.950 122.820 -0.044 0.000 2.483 242 A HA 0.330 4.650 4.320 0.000 0.000 0.238 242 A C -0.090 177.507 177.584 0.022 0.000 1.070 242 A CA -0.388 51.639 52.037 -0.016 0.000 0.770 242 A CB -0.209 18.785 19.000 -0.009 0.000 1.008 242 A HN 0.838 nan 8.150 nan 0.000 0.497 243 Y N 1.060 121.318 120.300 -0.070 0.000 2.550 243 Y HA 0.198 4.748 4.550 0.000 0.000 0.343 243 Y C 0.285 176.185 175.900 0.000 0.000 1.245 243 Y CA 0.354 58.448 58.100 -0.011 0.000 1.462 243 Y CB 0.578 39.068 38.460 0.050 0.000 1.340 243 Y HN 0.660 nan 8.280 nan 0.000 0.604 244 D N 3.181 123.111 120.400 -0.783 0.000 2.428 244 D HA 0.144 4.785 4.640 0.000 0.000 0.221 244 D C 0.566 176.471 176.300 -0.658 0.000 1.123 244 D CA -0.008 53.661 54.000 -0.551 0.000 0.869 244 D CB 1.221 41.793 40.800 -0.380 0.000 1.032 244 D HN 0.790 nan 8.370 nan 0.000 0.506 245 T N 1.020 115.437 114.554 -0.228 0.000 2.803 245 T HA -0.206 4.144 4.350 0.000 0.000 0.269 245 T C 2.002 176.646 174.700 -0.095 0.000 1.052 245 T CA 1.652 63.729 62.100 -0.037 0.000 1.136 245 T CB -0.096 68.793 68.868 0.035 0.000 0.864 245 T HN 0.528 nan 8.240 nan 0.000 0.467 246 S N 2.236 117.854 115.700 -0.136 0.000 2.402 246 S HA -0.087 4.383 4.470 0.000 0.000 0.233 246 S C 1.983 176.493 174.600 -0.150 0.000 1.030 246 S CA 0.959 59.091 58.200 -0.113 0.000 1.003 246 S CB -0.917 62.225 63.200 -0.096 0.000 0.813 246 S HN 0.531 nan 8.310 nan 0.000 0.477 247 L N 1.065 122.143 121.223 -0.241 0.000 2.275 247 L HA 0.051 4.391 4.340 0.000 0.000 0.215 247 L C 0.386 176.971 176.870 -0.475 0.000 1.119 247 L CA 0.215 54.842 54.840 -0.355 0.000 0.790 247 L CB -0.927 40.889 42.059 -0.405 0.000 0.919 247 L HN 0.253 nan 8.230 nan 0.000 0.443 248 N N 1.766 120.328 118.700 -0.231 0.000 2.434 248 N HA 0.223 4.963 4.740 0.000 0.000 0.268 248 N C -0.086 175.378 175.510 -0.078 0.000 1.256 248 N CA 0.269 53.250 53.050 -0.114 0.000 0.914 248 N CB 0.942 39.443 38.487 0.023 0.000 1.088 248 N HN 0.110 nan 8.380 nan 0.000 0.478 249 A N 1.655 124.456 122.820 -0.032 0.000 2.320 249 A HA 0.570 4.890 4.320 0.000 0.000 0.334 249 A C 0.353 177.961 177.584 0.040 0.000 1.147 249 A CA -0.796 51.248 52.037 0.013 0.000 0.820 249 A CB 0.440 19.468 19.000 0.046 0.000 1.218 249 A HN 0.583 nan 8.150 nan 0.000 0.482 250 T N -0.761 113.811 114.554 0.030 0.000 2.940 250 T HA 0.435 4.785 4.350 0.000 0.000 0.309 250 T C 1.166 175.891 174.700 0.042 0.000 1.056 250 T CA 0.542 62.662 62.100 0.033 0.000 1.137 250 T CB 0.699 69.581 68.868 0.024 0.000 0.976 250 T HN 2.447 nan 8.240 nan 0.000 0.547 251 G N 1.877 110.703 108.800 0.043 0.000 2.143 251 G HA2 -0.194 3.766 3.960 0.000 0.000 0.248 251 G HA3 -0.194 3.766 3.960 0.000 0.000 0.248 251 G C -0.294 174.641 174.900 0.059 0.000 0.991 251 G CA -0.044 45.084 45.100 0.045 0.000 0.689 251 G HN 0.886 nan 8.290 nan 0.000 0.522 252 D N 0.841 121.285 120.400 0.074 0.000 2.255 252 D HA 0.537 5.177 4.640 0.000 0.000 0.249 252 D C 1.319 177.671 176.300 0.087 0.000 1.078 252 D CA 0.759 54.817 54.000 0.096 0.000 0.896 252 D CB 1.316 42.201 40.800 0.142 0.000 1.194 252 D HN 0.415 nan 8.370 nan 0.000 0.429 253 T N -1.090 113.520 114.554 0.093 0.000 2.824 253 T HA 0.276 4.626 4.350 0.000 0.000 0.277 253 T C 1.321 176.089 174.700 0.112 0.000 0.975 253 T CA -0.577 61.583 62.100 0.099 0.000 0.966 253 T CB 1.047 69.975 68.868 0.101 0.000 1.054 253 T HN 0.283 nan 8.240 nan 0.000 0.533 254 R N 0.381 120.969 120.500 0.148 0.000 2.115 254 R HA 0.041 4.381 4.340 0.000 0.000 0.230 254 R C 2.678 179.073 176.300 0.159 0.000 1.111 254 R CA 1.070 57.290 56.100 0.200 0.000 0.976 254 R CB -0.925 29.601 30.300 0.375 0.000 0.870 254 R HN 0.761 nan 8.270 nan 0.000 0.445 255 A N 1.701 124.644 122.820 0.205 0.000 2.019 255 A HA -0.173 4.147 4.320 0.000 0.000 0.219 255 A C 1.605 179.355 177.584 0.276 0.000 1.164 255 A CA 1.478 53.695 52.037 0.301 0.000 0.644 255 A CB -0.238 18.965 19.000 0.339 0.000 0.805 255 A HN 0.207 nan 8.150 nan 0.000 0.449 256 D N 0.112 120.602 120.400 0.150 0.000 2.097 256 D HA -0.100 4.540 4.640 0.000 0.000 0.197 256 D C 1.942 178.197 176.300 -0.075 0.000 0.984 256 D CA 1.345 55.347 54.000 0.002 0.000 0.826 256 D CB -0.243 40.584 40.800 0.045 0.000 0.973 256 D HN 0.514 nan 8.370 nan 0.000 0.460 257 I N 1.329 121.927 120.570 0.047 0.000 2.194 257 I HA -0.271 3.899 4.170 0.000 0.000 0.246 257 I C 2.556 178.607 176.117 -0.110 0.000 1.093 257 I CA 0.925 62.226 61.300 0.001 0.000 1.355 257 I CB -0.287 37.461 38.000 -0.419 0.000 1.046 257 I HN -0.011 nan 8.210 nan 0.000 0.413 258 I N 0.871 121.343 120.570 -0.163 0.000 2.179 258 I HA -0.279 3.891 4.170 0.000 0.000 0.242 258 I C 2.864 178.945 176.117 -0.059 0.000 1.088 258 I CA 1.348 62.601 61.300 -0.079 0.000 1.357 258 I CB -0.499 37.554 38.000 0.090 0.000 1.051 258 I HN 0.196 nan 8.210 nan 0.000 0.409 259 A N 0.161 122.833 122.820 -0.246 0.000 1.940 259 A HA -0.251 4.069 4.320 0.000 0.000 0.219 259 A C 2.172 179.575 177.584 -0.302 0.000 1.176 259 A CA 1.609 53.260 52.037 -0.644 0.000 0.631 259 A CB -0.888 17.462 19.000 -1.083 0.000 0.814 259 A HN 0.426 nan 8.150 nan 0.000 0.446 260 H N -0.363 118.684 119.070 -0.038 0.000 2.353 260 H HA -0.035 4.521 4.556 0.000 0.000 0.300 260 H C 2.618 178.093 175.328 0.245 0.000 1.090 260 H CA 1.404 57.529 56.048 0.129 0.000 1.327 260 H CB -0.675 29.225 29.762 0.231 0.000 1.383 260 H HN 0.522 nan 8.280 nan 0.000 0.508 261 A N 1.320 124.397 122.820 0.429 0.000 1.883 261 A HA -0.159 4.161 4.320 0.000 0.000 0.217 261 A C 2.703 180.418 177.584 0.219 0.000 1.186 261 A CA 1.597 53.886 52.037 0.419 0.000 0.624 261 A CB -0.960 18.323 19.000 0.473 0.000 0.822 261 A HN 0.317 nan 8.150 nan 0.000 0.444 262 I N -1.693 118.960 120.570 0.139 0.000 2.194 262 I HA -0.330 3.840 4.170 0.000 0.000 0.246 262 I C 2.514 178.676 176.117 0.075 0.000 1.093 262 I CA 2.123 63.472 61.300 0.081 0.000 1.355 262 I CB -0.550 37.454 38.000 0.006 0.000 1.046 262 I HN 0.599 nan 8.210 nan 0.000 0.413 263 Y N 1.671 121.970 120.300 -0.000 0.000 2.128 263 Y HA -0.337 4.213 4.550 0.000 0.000 0.284 263 Y C 2.645 178.556 175.900 0.020 0.000 1.154 263 Y CA 2.027 60.128 58.100 0.001 0.000 1.149 263 Y CB -0.693 37.768 38.460 0.002 0.000 0.976 263 Y HN 0.188 nan 8.280 nan 0.000 0.505 264 Q N -0.379 119.256 119.800 -0.276 0.000 2.297 264 Q HA -0.144 4.196 4.340 0.000 0.000 0.208 264 Q C 1.996 177.855 176.000 -0.235 0.000 0.981 264 Q CA 1.731 57.328 55.803 -0.344 0.000 0.876 264 Q CB -0.095 28.579 28.738 -0.106 0.000 0.921 264 Q HN 0.494 nan 8.270 nan 0.000 0.446 265 V N -0.011 119.829 119.914 -0.123 0.000 2.379 265 V HA -0.201 3.919 4.120 0.000 0.000 0.245 265 V C 2.089 178.142 176.094 -0.068 0.000 1.044 265 V CA 2.051 64.312 62.300 -0.065 0.000 1.036 265 V CB -0.715 31.107 31.823 -0.002 0.000 0.664 265 V HN 0.422 nan 8.190 nan 0.000 0.453 266 T N -0.081 114.413 114.554 -0.100 0.000 2.946 266 T HA -0.202 4.148 4.350 0.000 0.000 0.271 266 T C 1.548 176.183 174.700 -0.109 0.000 1.104 266 T CA 1.199 63.257 62.100 -0.070 0.000 1.114 266 T CB -0.329 68.517 68.868 -0.036 0.000 0.867 266 T HN 0.610 nan 8.240 nan 0.000 0.513 267 E N 1.372 121.441 120.200 -0.218 0.000 2.409 267 E HA -0.062 4.288 4.350 0.000 0.000 0.198 267 E C 2.019 178.583 176.600 -0.060 0.000 1.024 267 E CA 1.057 57.350 56.400 -0.177 0.000 0.861 267 E CB -0.086 29.465 29.700 -0.249 0.000 0.788 267 E HN 0.632 nan 8.360 nan 0.000 0.521 268 S N -0.083 115.616 115.700 -0.003 0.000 2.557 268 S HA 0.055 4.525 4.470 0.000 0.000 0.223 268 S C 0.444 175.181 174.600 0.228 0.000 0.969 268 S CA -0.231 58.028 58.200 0.098 0.000 0.927 268 S CB 0.348 63.598 63.200 0.083 0.000 0.806 268 S HN 0.033 nan 8.310 nan 0.000 0.489 269 E N -0.762 119.495 120.200 0.095 0.000 3.673 269 E HA -0.188 4.162 4.350 0.000 0.000 0.309 269 E C -0.869 175.674 176.600 -0.095 0.000 0.819 269 E CA 0.917 57.319 56.400 0.003 0.000 1.111 269 E CB -2.247 27.434 29.700 -0.033 0.000 1.561 269 E HN 0.666 nan 8.360 nan 0.000 0.450 270 F N 1.128 121.061 119.950 -0.027 0.000 2.443 270 F HA 0.334 4.861 4.527 0.000 0.000 0.335 270 F C 1.207 176.998 175.800 -0.015 0.000 1.104 270 F CA -0.329 57.660 58.000 -0.019 0.000 1.013 270 F CB 1.279 40.262 39.000 -0.028 0.000 1.136 270 F HN -0.162 nan 8.300 nan 0.000 0.470 271 S N 1.991 117.766 115.700 0.125 0.000 2.592 271 S HA 0.737 5.208 4.470 0.000 0.000 0.271 271 S C -0.033 174.642 174.600 0.125 0.000 1.326 271 S CA -0.953 57.305 58.200 0.097 0.000 1.024 271 S CB 1.259 64.498 63.200 0.064 0.000 0.921 271 S HN 0.835 nan 8.310 nan 0.000 0.527 272 A N 1.008 123.895 122.820 0.112 0.000 2.386 272 A HA 0.556 4.876 4.320 0.000 0.000 0.248 272 A C 1.091 178.775 177.584 0.166 0.000 1.082 272 A CA -0.136 51.981 52.037 0.134 0.000 0.789 272 A CB 0.587 19.672 19.000 0.141 0.000 1.025 272 A HN 0.988 nan 8.150 nan 0.000 0.490 273 S N 0.515 116.359 115.700 0.241 0.000 2.641 273 S HA 0.488 4.958 4.470 0.000 0.000 0.239 273 S C 0.735 175.461 174.600 0.211 0.000 1.081 273 S CA 0.949 59.297 58.200 0.247 0.000 0.904 273 S CB 0.016 63.418 63.200 0.336 0.000 0.803 273 S HN 1.718 nan 8.310 nan 0.000 0.510 274 G N 0.275 109.254 108.800 0.299 0.000 2.608 274 G HA2 0.597 4.558 3.960 0.000 0.000 0.291 274 G HA3 0.597 4.558 3.960 0.000 0.000 0.291 274 G C -1.934 173.062 174.900 0.160 0.000 1.425 274 G CA -0.744 44.410 45.100 0.090 0.000 0.787 274 G HN 0.295 nan 8.290 nan 0.000 0.484 275 I N 0.110 120.700 120.570 0.034 0.000 2.509 275 I HA 0.482 4.653 4.170 0.000 0.000 0.293 275 I C -0.664 175.446 176.117 -0.011 0.000 1.020 275 I CA -1.161 60.199 61.300 0.100 0.000 1.088 275 I CB 2.419 40.494 38.000 0.126 0.000 1.267 275 I HN 0.136 nan 8.210 nan 0.000 0.430 276 V N 7.174 127.131 119.914 0.072 0.000 2.350 276 V HA 0.508 4.628 4.120 0.000 0.000 0.285 276 V C -0.190 175.975 176.094 0.118 0.000 1.014 276 V CA -0.366 61.947 62.300 0.022 0.000 0.831 276 V CB 1.356 33.183 31.823 0.007 0.000 1.000 276 V HN 0.473 nan 8.190 nan 0.000 0.433 277 L N 3.266 124.529 121.223 0.067 0.000 2.354 277 L HA 0.607 4.947 4.340 0.000 0.000 0.264 277 L C 0.050 176.970 176.870 0.085 0.000 1.008 277 L CA -0.791 54.129 54.840 0.134 0.000 0.819 277 L CB 2.128 44.295 42.059 0.180 0.000 1.339 277 L HN 0.489 nan 8.230 nan 0.000 0.420 278 N N 2.194 120.949 118.700 0.092 0.000 2.475 278 N HA 0.099 4.839 4.740 0.000 0.000 0.267 278 N C -1.936 173.632 175.510 0.097 0.000 1.169 278 N CA -1.343 51.745 53.050 0.062 0.000 0.947 278 N CB 1.631 40.140 38.487 0.037 0.000 1.061 278 N HN 0.290 nan 8.380 nan 0.000 0.466 279 P HA -0.255 nan 4.420 nan 0.000 0.222 279 P C 1.249 178.660 177.300 0.185 0.000 1.154 279 P CA 1.642 64.833 63.100 0.153 0.000 0.874 279 P CB 0.175 31.918 31.700 0.071 0.000 0.787 280 R N -0.309 120.248 120.500 0.095 0.000 2.061 280 R HA -0.136 4.204 4.340 0.000 0.000 0.230 280 R C 1.928 178.275 176.300 0.078 0.000 1.140 280 R CA 1.981 58.127 56.100 0.075 0.000 0.940 280 R CB -0.823 29.490 30.300 0.021 0.000 0.839 280 R HN 0.094 nan 8.270 nan 0.000 0.429 281 D N 0.068 120.475 120.400 0.013 0.000 2.133 281 D HA -0.276 4.364 4.640 0.000 0.000 0.195 281 D C 1.626 177.929 176.300 0.005 0.000 0.997 281 D CA 1.404 55.351 54.000 -0.090 0.000 0.840 281 D CB -0.513 40.146 40.800 -0.235 0.000 0.947 281 D HN 0.513 nan 8.370 nan 0.000 0.452 282 W N 1.744 123.012 121.300 -0.053 0.000 2.355 282 W HA -0.274 4.386 4.660 0.000 0.000 0.309 282 W C 2.266 178.762 176.519 -0.040 0.000 1.206 282 W CA 1.674 58.995 57.345 -0.039 0.000 1.284 282 W CB -0.575 28.872 29.460 -0.022 0.000 1.145 282 W HN 0.122 nan 8.180 nan 0.000 0.502 283 H N 1.259 120.138 119.070 -0.318 0.000 2.265 283 H HA -0.230 4.326 4.556 0.000 0.000 0.295 283 H C 2.007 177.112 175.328 -0.372 0.000 1.084 283 H CA 2.822 58.627 56.048 -0.405 0.000 1.261 283 H CB -0.903 28.780 29.762 -0.132 0.000 1.360 283 H HN -0.029 nan 8.280 nan 0.000 0.487 284 N N 0.177 118.651 118.700 -0.377 0.000 2.258 284 N HA -0.143 4.597 4.740 0.000 0.000 0.187 284 N C 2.050 177.350 175.510 -0.351 0.000 1.012 284 N CA 1.441 54.273 53.050 -0.362 0.000 0.870 284 N CB -0.179 38.218 38.487 -0.149 0.000 0.977 284 N HN 0.514 nan 8.380 nan 0.000 0.434 285 I N 0.527 120.882 120.570 -0.358 0.000 2.193 285 I HA -0.166 4.004 4.170 0.000 0.000 0.240 285 I C 2.177 178.034 176.117 -0.433 0.000 1.084 285 I CA 0.728 61.861 61.300 -0.279 0.000 1.365 285 I CB -0.341 37.556 38.000 -0.172 0.000 1.064 285 I HN 0.024 nan 8.210 nan 0.000 0.410 286 A N 0.835 123.115 122.820 -0.901 0.000 2.084 286 A HA -0.132 4.188 4.320 0.000 0.000 0.221 286 A C 1.741 178.979 177.584 -0.577 0.000 1.161 286 A CA 1.204 52.621 52.037 -1.034 0.000 0.653 286 A CB -0.816 17.517 19.000 -1.111 0.000 0.802 286 A HN 0.459 nan 8.150 nan 0.000 0.457 287 L N 0.449 121.333 121.223 -0.565 0.000 3.035 287 L HA 0.305 4.645 4.340 0.000 0.000 0.232 287 L C -0.533 176.172 176.870 -0.275 0.000 1.341 287 L CA -0.342 54.158 54.840 -0.567 0.000 1.177 287 L CB -0.364 41.338 42.059 -0.594 0.000 1.555 287 L HN 0.241 nan 8.230 nan 0.000 0.473 288 L N 1.244 122.416 121.223 -0.085 0.000 2.312 288 L HA 0.402 4.742 4.340 0.000 0.000 0.281 288 L C 0.047 176.997 176.870 0.133 0.000 1.070 288 L CA -0.308 54.555 54.840 0.040 0.000 0.805 288 L CB 1.401 43.513 42.059 0.088 0.000 1.174 288 L HN 0.297 nan 8.230 nan 0.000 0.434 289 K N 1.300 121.776 120.400 0.127 0.000 2.259 289 K HA 0.394 4.714 4.320 0.000 0.000 0.249 289 K C -1.194 175.426 176.600 0.033 0.000 0.942 289 K CA -1.011 55.352 56.287 0.126 0.000 0.816 289 K CB 1.831 34.395 32.500 0.108 0.000 1.155 289 K HN 0.519 nan 8.250 nan 0.000 0.428 290 D N 0.202 120.599 120.400 -0.003 0.000 2.358 290 D HA 0.024 4.664 4.640 0.000 0.000 0.244 290 D C 0.604 176.891 176.300 -0.022 0.000 1.163 290 D CA -0.553 53.434 54.000 -0.022 0.000 0.945 290 D CB 0.472 41.247 40.800 -0.041 0.000 1.152 290 D HN 0.308 nan 8.370 nan 0.000 0.451 291 N N 0.179 118.868 118.700 -0.019 0.000 2.334 291 N HA -0.155 4.585 4.740 0.000 0.000 0.187 291 N C 1.029 176.522 175.510 -0.028 0.000 1.016 291 N CA 0.792 53.832 53.050 -0.017 0.000 0.879 291 N CB 0.033 38.513 38.487 -0.012 0.000 0.965 291 N HN 0.494 nan 8.380 nan 0.000 0.438 292 E N -0.641 119.536 120.200 -0.039 0.000 2.122 292 E HA 0.018 4.368 4.350 0.000 0.000 0.190 292 E C 1.551 178.110 176.600 -0.067 0.000 0.977 292 E CA 0.969 57.340 56.400 -0.049 0.000 0.820 292 E CB 0.104 29.773 29.700 -0.052 0.000 0.770 292 E HN 0.488 nan 8.360 nan 0.000 0.462 293 G N 0.273 109.022 108.800 -0.085 0.000 2.813 293 G HA2 -0.139 3.821 3.960 0.000 0.000 0.194 293 G HA3 -0.139 3.821 3.960 0.000 0.000 0.194 293 G C 0.472 175.230 174.900 -0.236 0.000 1.010 293 G CA -0.524 44.497 45.100 -0.131 0.000 0.771 293 G HN -0.049 nan 8.290 nan 0.000 0.485 294 R N 0.073 120.452 120.500 -0.201 0.000 2.801 294 R HA 0.437 4.777 4.340 0.000 0.000 0.273 294 R C -0.292 175.889 176.300 -0.197 0.000 1.080 294 R CA -0.054 55.893 56.100 -0.256 0.000 1.197 294 R CB 0.006 30.221 30.300 -0.140 0.000 1.109 294 R HN 0.372 nan 8.270 nan 0.000 0.535 295 Y N 0.343 120.599 120.300 -0.073 0.000 2.352 295 Y HA 0.102 4.652 4.550 0.000 0.000 0.326 295 Y C 1.857 177.692 175.900 -0.107 0.000 1.166 295 Y CA -1.137 56.916 58.100 -0.077 0.000 1.182 295 Y CB 1.025 39.440 38.460 -0.075 0.000 1.216 295 Y HN 0.253 nan 8.280 nan 0.000 0.474 296 I N 0.826 121.416 120.570 0.033 0.000 2.162 296 I HA -0.247 3.923 4.170 0.000 0.000 0.238 296 I C 1.368 177.285 176.117 -0.334 0.000 1.076 296 I CA 1.774 62.905 61.300 -0.281 0.000 1.353 296 I CB -0.989 36.645 38.000 -0.610 0.000 1.063 296 I HN 0.593 nan 8.210 nan 0.000 0.408 297 F N 0.571 120.476 119.950 -0.075 0.000 2.419 297 F HA 0.374 4.901 4.527 0.000 0.000 0.283 297 F C 2.430 178.188 175.800 -0.071 0.000 1.044 297 F CA 0.168 58.121 58.000 -0.077 0.000 1.376 297 F CB -1.777 37.163 39.000 -0.100 0.000 1.131 297 F HN 0.035 nan 8.300 nan 0.000 0.585 298 G N 0.494 109.383 108.800 0.149 0.000 3.449 298 G HA2 0.042 4.002 3.960 0.000 0.000 0.212 298 G HA3 0.042 4.002 3.960 0.000 0.000 0.212 298 G C 1.116 176.063 174.900 0.077 0.000 1.072 298 G CA 1.143 46.234 45.100 -0.014 0.000 0.753 298 G HN 1.153 nan 8.290 nan 0.000 1.155 299 G N -1.033 107.898 108.800 0.218 0.000 2.689 299 G HA2 0.044 4.004 3.960 0.000 0.000 0.273 299 G HA3 0.044 4.004 3.960 0.000 0.000 0.273 299 G C -0.794 174.153 174.900 0.078 0.000 1.062 299 G CA 0.394 45.557 45.100 0.106 0.000 1.279 299 G HN 0.559 nan 8.290 nan 0.000 0.547 300 P HA -0.315 nan 4.420 nan 0.000 0.228 300 P C 1.998 179.314 177.300 0.026 0.000 1.153 300 P CA 2.152 65.291 63.100 0.065 0.000 0.897 300 P CB 0.031 31.775 31.700 0.073 0.000 0.782 301 Q N -1.270 118.546 119.800 0.027 0.000 2.152 301 Q HA -0.001 4.339 4.340 0.000 0.000 0.206 301 Q C 0.890 176.915 176.000 0.041 0.000 0.985 301 Q CA 1.495 57.315 55.803 0.029 0.000 0.863 301 Q CB -0.413 28.338 28.738 0.022 0.000 0.904 301 Q HN 0.278 nan 8.270 nan 0.000 0.422 302 A N -0.658 122.188 122.820 0.043 0.000 2.486 302 A HA 0.596 4.916 4.320 0.000 0.000 0.300 302 A C -1.589 176.042 177.584 0.080 0.000 1.048 302 A CA -0.737 51.345 52.037 0.076 0.000 0.696 302 A CB 0.872 19.917 19.000 0.074 0.000 1.278 302 A HN 0.205 nan 8.150 nan 0.000 0.405 303 F N 1.221 121.185 119.950 0.024 0.000 2.399 303 F HA 0.465 4.992 4.527 0.000 0.000 0.342 303 F C 1.300 177.113 175.800 0.022 0.000 1.106 303 F CA 0.502 58.508 58.000 0.010 0.000 1.196 303 F CB 1.397 40.400 39.000 0.005 0.000 1.163 303 F HN 0.632 nan 8.300 nan 0.000 0.547 304 T N 3.008 117.806 114.554 0.406 0.000 2.882 304 T HA 0.294 4.644 4.350 0.000 0.000 0.287 304 T C 0.098 174.975 174.700 0.294 0.000 1.014 304 T CA -0.652 61.614 62.100 0.278 0.000 1.049 304 T CB 0.487 69.460 68.868 0.175 0.000 1.001 304 T HN 0.724 nan 8.240 nan 0.000 0.525 305 S N 3.224 119.045 115.700 0.203 0.000 2.634 305 S HA 0.311 4.781 4.470 0.000 0.000 0.261 305 S C 0.184 174.909 174.600 0.208 0.000 1.271 305 S CA -0.843 57.452 58.200 0.158 0.000 0.985 305 S CB 0.286 63.546 63.200 0.101 0.000 0.968 305 S HN 0.736 nan 8.310 nan 0.000 0.568 306 N N 1.102 119.860 118.700 0.097 0.000 3.188 306 N HA 0.406 5.146 4.740 0.000 0.000 0.279 306 N C -0.961 174.483 175.510 -0.110 0.000 1.213 306 N CA 0.077 53.092 53.050 -0.059 0.000 1.138 306 N CB -0.513 37.826 38.487 -0.246 0.000 1.417 306 N HN 0.550 nan 8.380 nan 0.000 0.526 307 I N 0.315 120.901 120.570 0.026 0.000 2.769 307 I HA 0.468 4.638 4.170 0.000 0.000 0.298 307 I C -0.510 175.673 176.117 0.109 0.000 1.128 307 I CA -0.629 60.693 61.300 0.037 0.000 1.031 307 I CB 2.551 40.587 38.000 0.060 0.000 1.235 307 I HN -0.039 nan 8.210 nan 0.000 0.423 308 M N 4.867 124.530 119.600 0.106 0.000 2.274 308 M HA 0.224 4.704 4.480 0.000 0.000 0.272 308 M C -1.675 174.753 176.300 0.213 0.000 1.053 308 M CA -0.103 55.266 55.300 0.115 0.000 0.978 308 M CB 1.522 34.274 32.600 0.254 0.000 1.836 308 M HN 0.700 nan 8.290 nan 0.000 0.484 309 W N 3.208 124.591 121.300 0.140 0.000 5.538 309 W HA -0.195 4.465 4.660 0.000 0.000 0.377 309 W C 1.100 177.669 176.519 0.083 0.000 1.406 309 W CA 1.253 58.658 57.345 0.099 0.000 0.940 309 W CB -2.239 27.277 29.460 0.095 0.000 2.536 309 W HN 1.172 nan 8.180 nan 0.000 1.504 310 G N -1.629 107.289 108.800 0.196 0.000 2.212 310 G HA2 -0.346 3.614 3.960 0.000 0.000 0.266 310 G HA3 -0.346 3.614 3.960 0.000 0.000 0.266 310 G C 0.212 175.193 174.900 0.134 0.000 0.978 310 G CA 0.333 45.520 45.100 0.145 0.000 0.632 310 G HN 0.417 nan 8.290 nan 0.000 0.537 311 L N 1.064 122.389 121.223 0.170 0.000 2.325 311 L HA 0.478 4.818 4.340 0.000 0.000 0.279 311 L C -2.131 174.784 176.870 0.075 0.000 1.054 311 L CA -2.318 52.603 54.840 0.134 0.000 0.804 311 L CB 1.631 43.798 42.059 0.179 0.000 1.200 311 L HN -0.146 nan 8.230 nan 0.000 0.436 312 P HA 0.109 nan 4.420 nan 0.000 0.271 312 P C -0.876 176.366 177.300 -0.097 0.000 1.216 312 P CA -0.210 62.865 63.100 -0.043 0.000 0.776 312 P CB 0.975 32.646 31.700 -0.049 0.000 0.881 313 V N 4.096 123.885 119.914 -0.208 0.000 2.472 313 V HA 0.327 4.447 4.120 0.000 0.000 0.290 313 V C 0.124 175.997 176.094 -0.369 0.000 1.037 313 V CA -0.522 61.572 62.300 -0.343 0.000 0.908 313 V CB 1.975 33.376 31.823 -0.705 0.000 0.985 313 V HN 0.198 nan 8.190 nan 0.000 0.454 314 V N 6.214 125.941 119.914 -0.313 0.000 2.305 314 V HA 0.346 4.467 4.120 0.000 0.000 0.275 314 V C -2.403 173.549 176.094 -0.235 0.000 1.020 314 V CA -1.406 60.735 62.300 -0.264 0.000 0.811 314 V CB 1.667 33.356 31.823 -0.224 0.000 1.031 314 V HN 0.777 nan 8.190 nan 0.000 0.439 315 P HA 0.393 nan 4.420 nan 0.000 0.291 315 P C -0.480 176.768 177.300 -0.086 0.000 1.340 315 P CA -0.024 62.978 63.100 -0.163 0.000 0.799 315 P CB 1.167 32.748 31.700 -0.198 0.000 0.917 316 T N 3.244 117.767 114.554 -0.050 0.000 2.881 316 T HA 0.234 4.584 4.350 0.000 0.000 0.290 316 T C 1.080 175.773 174.700 -0.011 0.000 1.000 316 T CA -0.658 61.422 62.100 -0.035 0.000 0.978 316 T CB 1.806 70.645 68.868 -0.047 0.000 0.997 316 T HN 0.186 nan 8.240 nan 0.000 0.443 317 K N 1.375 121.771 120.400 -0.006 0.000 2.442 317 K HA -0.041 4.279 4.320 0.000 0.000 0.199 317 K C 2.148 178.747 176.600 -0.003 0.000 1.044 317 K CA 0.822 57.109 56.287 0.000 0.000 0.941 317 K CB -0.068 32.432 32.500 0.001 0.000 0.759 317 K HN 0.626 nan 8.250 nan 0.000 0.472 318 A N 1.021 123.835 122.820 -0.010 0.000 1.969 318 A HA -0.130 4.190 4.320 0.000 0.000 0.218 318 A C 1.297 178.882 177.584 0.002 0.000 1.169 318 A CA 0.690 52.721 52.037 -0.012 0.000 0.635 318 A CB -0.124 18.863 19.000 -0.022 0.000 0.810 318 A HN 0.218 nan 8.150 nan 0.000 0.445 319 Q N 0.526 120.332 119.800 0.010 0.000 2.293 319 Q HA 0.532 4.872 4.340 0.000 0.000 0.263 319 Q C -0.064 175.957 176.000 0.034 0.000 1.002 319 Q CA 0.341 56.162 55.803 0.030 0.000 0.910 319 Q CB 0.613 29.380 28.738 0.047 0.000 1.185 319 Q HN 0.475 nan 8.270 nan 0.000 0.401 320 A N 3.645 126.487 122.820 0.037 0.000 2.466 320 A HA 0.513 4.833 4.320 0.000 0.000 0.238 320 A C -0.053 177.558 177.584 0.045 0.000 1.074 320 A CA 0.175 52.233 52.037 0.035 0.000 0.774 320 A CB -0.097 18.923 19.000 0.034 0.000 1.015 320 A HN 0.979 nan 8.150 nan 0.000 0.498 321 A N 0.777 123.614 122.820 0.028 0.000 2.511 321 A HA 0.497 4.817 4.320 0.000 0.000 0.242 321 A C 1.617 179.217 177.584 0.026 0.000 1.069 321 A CA 0.717 52.761 52.037 0.011 0.000 0.763 321 A CB -0.704 18.296 19.000 -0.001 0.000 1.001 321 A HN 2.761 nan 8.150 nan 0.000 0.498 322 G N 1.914 110.703 108.800 -0.018 0.000 2.179 322 G HA2 -0.200 3.760 3.960 0.000 0.000 0.260 322 G HA3 -0.200 3.760 3.960 0.000 0.000 0.260 322 G C 0.408 175.500 174.900 0.321 0.000 0.977 322 G CA 0.649 45.782 45.100 0.055 0.000 0.641 322 G HN 1.229 nan 8.290 nan 0.000 0.533 323 T N 0.710 115.418 114.554 0.257 0.000 2.925 323 T HA 0.716 5.066 4.350 0.000 0.000 0.285 323 T C -0.405 174.549 174.700 0.425 0.000 1.021 323 T CA 0.262 62.540 62.100 0.295 0.000 1.042 323 T CB 1.658 70.598 68.868 0.120 0.000 1.037 323 T HN 1.030 nan 8.240 nan 0.000 0.481 324 F N -1.161 118.914 119.950 0.208 0.000 2.645 324 F HA 0.826 5.353 4.527 0.000 0.000 0.310 324 F C -0.906 174.981 175.800 0.146 0.000 1.102 324 F CA -0.939 57.179 58.000 0.196 0.000 0.952 324 F CB 1.494 40.663 39.000 0.282 0.000 1.326 324 F HN 0.402 nan 8.300 nan 0.000 0.456 325 T N 2.086 116.788 114.554 0.247 0.000 2.971 325 T HA 0.686 5.036 4.350 0.000 0.000 0.304 325 T C -1.460 173.464 174.700 0.373 0.000 1.038 325 T CA -0.675 61.539 62.100 0.190 0.000 1.007 325 T CB 1.920 70.912 68.868 0.207 0.000 1.055 325 T HN 0.661 nan 8.240 nan 0.000 0.451 326 V N 1.482 121.585 119.914 0.315 0.000 2.888 326 V HA 1.002 5.122 4.120 0.000 0.000 0.309 326 V C 0.314 176.446 176.094 0.064 0.000 1.114 326 V CA -0.415 62.090 62.300 0.341 0.000 0.940 326 V CB 1.907 33.908 31.823 0.297 0.000 1.021 326 V HN 1.224 nan 8.190 nan 0.000 0.426 327 G N 1.962 110.732 108.800 -0.049 0.000 2.428 327 G HA2 0.528 4.488 3.960 0.000 0.000 0.305 327 G HA3 0.528 4.488 3.960 0.000 0.000 0.305 327 G C -0.158 174.563 174.900 -0.299 0.000 1.260 327 G CA 0.112 44.960 45.100 -0.420 0.000 0.853 327 G HN 1.132 nan 8.290 nan 0.000 0.480 328 G N -0.344 108.258 108.800 -0.330 0.000 4.291 328 G HA2 0.463 4.423 3.960 0.000 0.000 0.304 328 G HA3 0.463 4.423 3.960 0.000 0.000 0.304 328 G C 0.962 175.825 174.900 -0.061 0.000 1.264 328 G CA -0.087 44.979 45.100 -0.057 0.000 1.039 328 G HN 0.379 nan 8.290 nan 0.000 0.578 329 F N 2.069 122.013 119.950 -0.009 0.000 2.065 329 F HA -0.393 4.134 4.527 0.000 0.000 0.290 329 F C 2.698 178.457 175.800 -0.067 0.000 1.079 329 F CA 1.942 59.919 58.000 -0.038 0.000 1.261 329 F CB -0.374 38.609 39.000 -0.027 0.000 0.968 329 F HN 0.436 nan 8.300 nan 0.000 0.496 330 D N -0.007 120.493 120.400 0.166 0.000 2.190 330 D HA -0.243 4.397 4.640 0.000 0.000 0.200 330 D C 1.654 177.954 176.300 -0.001 0.000 0.992 330 D CA 1.939 55.973 54.000 0.056 0.000 0.854 330 D CB -0.566 40.272 40.800 0.063 0.000 0.936 330 D HN 0.437 nan 8.370 nan 0.000 0.462 331 M N -0.848 118.755 119.600 0.005 0.000 2.416 331 M HA 0.389 4.869 4.480 0.000 0.000 0.337 331 M C 1.438 177.660 176.300 -0.130 0.000 1.074 331 M CA -0.163 55.128 55.300 -0.015 0.000 0.968 331 M CB 1.522 34.195 32.600 0.120 0.000 1.472 331 M HN 0.081 nan 8.290 nan 0.000 0.539 332 A N 0.155 122.869 122.820 -0.177 0.000 1.887 332 A HA 0.299 4.619 4.320 0.000 0.000 0.210 332 A C 1.044 178.464 177.584 -0.274 0.000 1.221 332 A CA 0.764 52.656 52.037 -0.243 0.000 0.635 332 A CB 0.233 19.069 19.000 -0.273 0.000 0.881 332 A HN 0.316 nan 8.150 nan 0.000 0.456 333 S N -1.728 113.797 115.700 -0.290 0.000 2.667 333 S HA 0.632 5.102 4.470 0.000 0.000 0.292 333 S C -0.822 173.486 174.600 -0.487 0.000 1.126 333 S CA -0.576 57.372 58.200 -0.421 0.000 0.881 333 S CB 1.762 64.802 63.200 -0.266 0.000 1.132 333 S HN 0.515 nan 8.310 nan 0.000 0.492 334 Q N 0.864 120.357 119.800 -0.511 0.000 2.315 334 Q HA 0.625 4.965 4.340 0.000 0.000 0.273 334 Q C -2.076 173.741 176.000 -0.306 0.000 1.053 334 Q CA -0.600 54.936 55.803 -0.445 0.000 0.817 334 Q CB 1.697 30.102 28.738 -0.555 0.000 1.326 334 Q HN 0.495 nan 8.270 nan 0.000 0.423 335 V N 3.324 123.026 119.914 -0.352 0.000 2.370 335 V HA 0.414 4.534 4.120 0.000 0.000 0.279 335 V C -1.086 174.830 176.094 -0.297 0.000 1.029 335 V CA -0.398 61.787 62.300 -0.192 0.000 0.870 335 V CB 0.534 32.279 31.823 -0.131 0.000 0.984 335 V HN 0.670 nan 8.190 nan 0.000 0.451 336 W N 2.677 123.969 121.300 -0.013 0.000 2.376 336 W HA 0.492 5.152 4.660 0.000 0.000 0.312 336 W C -0.059 176.463 176.519 0.005 0.000 1.060 336 W CA -0.663 56.687 57.345 0.008 0.000 1.221 336 W CB 0.913 30.392 29.460 0.031 0.000 1.281 336 W HN 0.461 nan 8.180 nan 0.000 0.456 337 D N 3.210 123.717 120.400 0.177 0.000 2.359 337 D HA 0.099 4.739 4.640 0.000 0.000 0.230 337 D C 1.204 177.579 176.300 0.124 0.000 1.118 337 D CA -0.324 53.742 54.000 0.111 0.000 0.844 337 D CB 1.775 42.606 40.800 0.050 0.000 1.059 337 D HN 0.313 nan 8.370 nan 0.000 0.493 338 R N 2.975 123.537 120.500 0.104 0.000 2.080 338 R HA 0.145 4.485 4.340 0.000 0.000 0.222 338 R C 0.299 176.634 176.300 0.058 0.000 1.107 338 R CA 0.956 57.105 56.100 0.081 0.000 0.980 338 R CB 0.297 30.635 30.300 0.063 0.000 0.879 338 R HN 0.455 nan 8.270 nan 0.000 0.439 339 M N 1.332 120.962 119.600 0.050 0.000 2.271 339 M HA 0.276 4.756 4.480 0.000 0.000 0.285 339 M C -1.585 174.736 176.300 0.035 0.000 1.059 339 M CA -0.788 54.535 55.300 0.039 0.000 0.940 339 M CB 1.842 34.462 32.600 0.034 0.000 1.636 339 M HN 0.070 nan 8.290 nan 0.000 0.460 340 D N 2.637 123.054 120.400 0.030 0.000 2.361 340 D HA 0.262 4.902 4.640 0.000 0.000 0.239 340 D C 0.033 176.348 176.300 0.026 0.000 1.200 340 D CA 0.109 54.124 54.000 0.024 0.000 0.915 340 D CB 0.902 41.713 40.800 0.020 0.000 1.170 340 D HN 0.745 nan 8.370 nan 0.000 0.444 341 A N 1.087 123.921 122.820 0.024 0.000 2.524 341 A HA 0.384 4.704 4.320 0.000 0.000 0.250 341 A C 0.147 177.750 177.584 0.032 0.000 1.078 341 A CA 0.286 52.341 52.037 0.030 0.000 0.761 341 A CB 0.034 19.050 19.000 0.028 0.000 1.012 341 A HN 0.448 nan 8.150 nan 0.000 0.500 342 T N 1.100 115.678 114.554 0.039 0.000 2.896 342 T HA 0.579 4.929 4.350 0.000 0.000 0.297 342 T C -0.883 173.843 174.700 0.042 0.000 1.108 342 T CA -0.497 61.624 62.100 0.035 0.000 1.004 342 T CB 1.758 70.644 68.868 0.030 0.000 1.159 342 T HN 0.541 nan 8.240 nan 0.000 0.499 343 V N 1.992 121.926 119.914 0.034 0.000 2.483 343 V HA 0.512 4.632 4.120 0.000 0.000 0.297 343 V C -0.478 175.633 176.094 0.027 0.000 1.027 343 V CA -0.736 61.584 62.300 0.034 0.000 0.855 343 V CB 1.594 33.433 31.823 0.027 0.000 0.995 343 V HN 0.862 nan 8.190 nan 0.000 0.424 344 E N 2.785 123.003 120.200 0.029 0.000 2.277 344 E HA 0.807 5.157 4.350 0.000 0.000 0.266 344 E C -1.231 175.382 176.600 0.021 0.000 0.901 344 E CA -0.841 55.571 56.400 0.020 0.000 0.782 344 E CB 3.051 32.759 29.700 0.014 0.000 1.228 344 E HN 0.584 nan 8.360 nan 0.000 0.424 345 V N -1.375 118.547 119.914 0.013 0.000 2.962 345 V HA 0.894 5.014 4.120 0.000 0.000 0.313 345 V C -0.760 175.333 176.094 -0.002 0.000 1.099 345 V CA -0.770 61.538 62.300 0.014 0.000 0.971 345 V CB 1.791 33.627 31.823 0.021 0.000 1.028 345 V HN 0.774 nan 8.190 nan 0.000 0.430 346 S N 2.164 117.861 115.700 -0.006 0.000 2.566 346 S HA 0.561 5.031 4.470 0.000 0.000 0.273 346 S C -0.072 174.519 174.600 -0.014 0.000 1.157 346 S CA -0.945 57.240 58.200 -0.024 0.000 0.938 346 S CB 2.014 65.188 63.200 -0.044 0.000 1.087 346 S HN 0.852 nan 8.310 nan 0.000 0.474 347 R N 1.257 121.746 120.500 -0.018 0.000 2.276 347 R HA 0.155 4.495 4.340 0.000 0.000 0.196 347 R C 0.762 177.061 176.300 -0.002 0.000 0.961 347 R CA 0.734 56.846 56.100 0.020 0.000 1.024 347 R CB 0.022 30.346 30.300 0.041 0.000 0.940 347 R HN 0.729 nan 8.270 nan 0.000 0.480 348 E N 0.892 121.043 120.200 -0.082 0.000 2.474 348 E HA -0.035 4.315 4.350 0.000 0.000 0.195 348 E C -0.457 176.105 176.600 -0.064 0.000 1.039 348 E CA -0.236 56.095 56.400 -0.114 0.000 0.881 348 E CB 0.227 29.808 29.700 -0.199 0.000 0.970 348 E HN 0.140 nan 8.360 nan 0.000 0.486 349 D N 2.432 122.797 120.400 -0.057 0.000 2.426 349 D HA -0.103 4.537 4.640 0.000 0.000 0.261 349 D C 0.741 177.004 176.300 -0.062 0.000 1.245 349 D CA 0.391 54.342 54.000 -0.082 0.000 0.917 349 D CB 0.217 40.947 40.800 -0.117 0.000 1.123 349 D HN 0.183 nan 8.370 nan 0.000 0.508 350 R N 2.733 123.197 120.500 -0.060 0.000 3.630 350 R HA -0.327 4.013 4.340 0.000 0.000 0.547 350 R C 0.378 176.683 176.300 0.010 0.000 0.241 350 R CA 1.534 57.613 56.100 -0.035 0.000 1.698 350 R CB -1.742 28.524 30.300 -0.058 0.000 0.916 350 R HN 0.529 nan 8.270 nan 0.000 0.601 351 D N 0.718 121.129 120.400 0.017 0.000 2.348 351 D HA -0.012 4.628 4.640 0.000 0.000 0.248 351 D C 0.673 177.015 176.300 0.070 0.000 1.142 351 D CA 0.641 54.671 54.000 0.049 0.000 0.904 351 D CB -0.567 40.252 40.800 0.031 0.000 0.901 351 D HN 0.443 nan 8.370 nan 0.000 0.523 352 N N -0.502 118.240 118.700 0.070 0.000 2.443 352 N HA -0.084 4.656 4.740 0.000 0.000 0.184 352 N C 0.745 176.359 175.510 0.172 0.000 1.037 352 N CA 0.378 53.480 53.050 0.087 0.000 0.896 352 N CB -0.278 38.242 38.487 0.054 0.000 0.959 352 N HN 0.190 nan 8.380 nan 0.000 0.442 353 F N 0.757 120.701 119.950 -0.010 0.000 2.094 353 F HA 0.005 4.532 4.527 0.000 0.000 0.291 353 F C 1.854 177.653 175.800 -0.003 0.000 1.109 353 F CA 0.709 58.705 58.000 -0.006 0.000 1.221 353 F CB -0.757 38.238 39.000 -0.009 0.000 1.014 353 F HN -0.078 nan 8.300 nan 0.000 0.473 354 V N -1.705 118.198 119.914 -0.020 0.000 3.541 354 V HA -0.005 4.115 4.120 0.000 0.000 0.272 354 V C 1.165 177.215 176.094 -0.073 0.000 1.215 354 V CA 1.094 63.315 62.300 -0.133 0.000 1.176 354 V CB -1.206 30.578 31.823 -0.066 0.000 0.854 354 V HN 0.302 nan 8.190 nan 0.000 0.496 355 K N -0.095 120.290 120.400 -0.025 0.000 2.438 355 K HA 0.276 4.596 4.320 0.000 0.000 0.206 355 K C 0.029 176.629 176.600 -0.001 0.000 1.081 355 K CA -0.116 56.166 56.287 -0.007 0.000 1.053 355 K CB 0.370 32.881 32.500 0.019 0.000 0.908 355 K HN 0.436 nan 8.250 nan 0.000 0.556 356 N N 1.457 120.155 118.700 -0.004 0.000 2.727 356 N HA -0.202 4.538 4.740 0.000 0.000 0.251 356 N C -0.676 174.860 175.510 0.042 0.000 1.040 356 N CA 0.897 53.956 53.050 0.015 0.000 0.712 356 N CB -0.685 37.796 38.487 -0.010 0.000 0.912 356 N HN 0.181 nan 8.380 nan 0.000 0.545 357 M N 0.382 120.021 119.600 0.064 0.000 2.811 357 M HA 0.693 5.173 4.480 0.000 0.000 0.303 357 M C -1.040 175.305 176.300 0.074 0.000 1.227 357 M CA -0.764 54.575 55.300 0.067 0.000 0.874 357 M CB 1.454 34.095 32.600 0.067 0.000 1.681 357 M HN 0.158 nan 8.290 nan 0.000 0.500 358 L N 0.565 121.831 121.223 0.071 0.000 2.541 358 L HA 0.502 4.842 4.340 0.000 0.000 0.266 358 L C -1.338 175.577 176.870 0.075 0.000 0.966 358 L CA 0.185 55.064 54.840 0.064 0.000 0.871 358 L CB 1.904 43.998 42.059 0.059 0.000 1.232 358 L HN 0.696 nan 8.230 nan 0.000 0.408 359 T N 6.008 120.598 114.554 0.061 0.000 2.743 359 T HA 0.591 4.941 4.350 0.000 0.000 0.293 359 T C 0.050 174.799 174.700 0.081 0.000 0.945 359 T CA 0.008 62.159 62.100 0.085 0.000 1.030 359 T CB 0.407 69.274 68.868 -0.002 0.000 0.912 359 T HN 0.339 nan 8.240 nan 0.000 0.483 360 I N 4.435 125.080 120.570 0.125 0.000 2.339 360 I HA 0.400 4.570 4.170 0.000 0.000 0.290 360 I C -0.557 175.634 176.117 0.124 0.000 0.994 360 I CA -0.873 60.481 61.300 0.089 0.000 1.191 360 I CB 1.381 39.416 38.000 0.058 0.000 1.343 360 I HN 0.313 nan 8.210 nan 0.000 0.458 361 L N 7.505 128.786 121.223 0.097 0.000 2.330 361 L HA 0.688 5.028 4.340 0.000 0.000 0.271 361 L C -1.001 175.921 176.870 0.086 0.000 1.013 361 L CA -0.241 54.674 54.840 0.126 0.000 0.816 361 L CB 1.860 43.977 42.059 0.097 0.000 1.287 361 L HN 0.770 nan 8.230 nan 0.000 0.435 362 C N 4.690 124.061 119.300 0.119 0.000 2.727 362 C HA 0.710 5.170 4.460 0.000 0.000 0.369 362 C C -0.835 174.259 174.990 0.173 0.000 1.067 362 C CA -0.246 58.847 59.018 0.125 0.000 1.273 362 C CB 0.106 27.916 27.740 0.115 0.000 1.778 362 C HN 1.001 nan 8.230 nan 0.000 0.467 363 E N 3.646 123.914 120.200 0.113 0.000 2.378 363 E HA 0.819 5.169 4.350 0.000 0.000 0.265 363 E C -1.246 175.390 176.600 0.061 0.000 0.932 363 E CA -0.661 55.795 56.400 0.093 0.000 0.795 363 E CB 2.293 32.041 29.700 0.082 0.000 1.296 363 E HN 0.691 nan 8.360 nan 0.000 0.438 364 E N 0.419 120.647 120.200 0.045 0.000 2.363 364 E HA 0.292 4.642 4.350 0.000 0.000 0.281 364 E C -1.515 175.103 176.600 0.030 0.000 0.953 364 E CA -0.747 55.673 56.400 0.033 0.000 0.778 364 E CB 1.787 31.500 29.700 0.021 0.000 1.220 364 E HN 0.509 nan 8.360 nan 0.000 0.431 365 R N 3.961 124.481 120.500 0.034 0.000 2.360 365 R HA 0.517 4.857 4.340 0.000 0.000 0.318 365 R C -0.413 175.915 176.300 0.048 0.000 0.950 365 R CA -0.500 55.622 56.100 0.038 0.000 0.837 365 R CB 1.107 31.429 30.300 0.038 0.000 1.165 365 R HN 0.384 nan 8.270 nan 0.000 0.458 366 L N 1.049 122.301 121.223 0.048 0.000 2.260 366 L HA 0.913 5.253 4.340 0.000 0.000 0.265 366 L C -0.344 176.576 176.870 0.083 0.000 1.015 366 L CA -1.287 53.593 54.840 0.066 0.000 0.826 366 L CB 1.985 44.071 42.059 0.045 0.000 1.373 366 L HN 0.683 nan 8.230 nan 0.000 0.450 367 A N 1.662 124.554 122.820 0.120 0.000 2.522 367 A HA 0.485 4.805 4.320 0.000 0.000 0.290 367 A C -1.749 175.950 177.584 0.193 0.000 1.047 367 A CA -0.347 51.772 52.037 0.137 0.000 0.935 367 A CB 0.955 20.036 19.000 0.135 0.000 1.451 367 A HN 0.402 nan 8.150 nan 0.000 0.398 368 L N 2.776 124.069 121.223 0.116 0.000 2.264 368 L HA 0.801 5.141 4.340 0.000 0.000 0.289 368 L C 0.333 177.231 176.870 0.048 0.000 1.044 368 L CA 0.138 55.008 54.840 0.049 0.000 0.807 368 L CB 1.139 43.181 42.059 -0.027 0.000 1.192 368 L HN 1.001 nan 8.230 nan 0.000 0.425 369 A N 4.554 127.433 122.820 0.099 0.000 2.304 369 A HA 0.547 4.867 4.320 0.000 0.000 0.323 369 A C -0.819 176.750 177.584 -0.025 0.000 1.195 369 A CA -0.498 51.688 52.037 0.248 0.000 0.826 369 A CB 0.289 19.698 19.000 0.683 0.000 1.184 369 A HN 0.764 nan 8.150 nan 0.000 0.496 370 H N 3.521 122.781 119.070 0.317 0.000 2.683 370 H HA 0.204 4.760 4.556 0.000 0.000 0.270 370 H C 0.028 175.532 175.328 0.294 0.000 1.201 370 H CA 0.001 56.161 56.048 0.186 0.000 1.277 370 H CB 0.282 30.111 29.762 0.113 0.000 1.400 370 H HN 0.873 nan 8.280 nan 0.000 0.504 371 Y N 1.776 122.074 120.300 -0.004 0.000 2.062 371 Y HA -0.057 4.493 4.550 0.000 0.000 0.272 371 Y C 1.008 176.832 175.900 -0.126 0.000 1.117 371 Y CA 0.385 58.373 58.100 -0.186 0.000 1.095 371 Y CB 0.362 38.670 38.460 -0.253 0.000 0.985 371 Y HN 0.068 nan 8.280 nan 0.000 0.479 372 R N 1.002 121.515 120.500 0.021 0.000 2.272 372 R HA 0.181 4.521 4.340 0.000 0.000 0.323 372 R C -2.403 173.834 176.300 -0.107 0.000 1.002 372 R CA -1.568 54.468 56.100 -0.107 0.000 0.900 372 R CB 0.940 31.055 30.300 -0.309 0.000 1.151 372 R HN 0.140 nan 8.270 nan 0.000 0.507 373 P HA -0.031 nan 4.420 nan 0.000 0.225 373 P C 0.730 177.965 177.300 -0.108 0.000 1.156 373 P CA 0.845 63.896 63.100 -0.083 0.000 0.787 373 P CB 0.434 32.099 31.700 -0.058 0.000 0.802 374 T N -0.809 113.683 114.554 -0.103 0.000 3.007 374 T HA -0.034 4.316 4.350 0.000 0.000 0.270 374 T C 1.511 176.141 174.700 -0.116 0.000 1.107 374 T CA 1.265 63.307 62.100 -0.096 0.000 1.118 374 T CB -0.493 68.330 68.868 -0.074 0.000 0.889 374 T HN 0.073 nan 8.240 nan 0.000 0.506 375 A N 0.830 123.550 122.820 -0.165 0.000 2.532 375 A HA 0.568 4.888 4.320 0.000 0.000 0.273 375 A C 0.300 177.749 177.584 -0.226 0.000 1.342 375 A CA -0.324 51.604 52.037 -0.181 0.000 0.929 375 A CB -0.284 18.558 19.000 -0.263 0.000 1.051 375 A HN 0.485 nan 8.150 nan 0.000 0.521 376 I N 0.072 120.525 120.570 -0.195 0.000 2.656 376 I HA 0.469 4.639 4.170 0.000 0.000 0.292 376 I C -1.112 174.927 176.117 -0.130 0.000 1.144 376 I CA -0.551 60.615 61.300 -0.223 0.000 1.038 376 I CB 2.330 40.188 38.000 -0.237 0.000 1.244 376 I HN 0.046 nan 8.210 nan 0.000 0.420 377 I N 5.278 125.795 120.570 -0.089 0.000 2.647 377 I HA 0.501 4.671 4.170 0.000 0.000 0.295 377 I C -0.702 175.333 176.117 -0.137 0.000 1.078 377 I CA -0.684 60.582 61.300 -0.056 0.000 1.048 377 I CB 2.467 40.495 38.000 0.048 0.000 1.239 377 I HN 0.474 nan 8.210 nan 0.000 0.421 378 K N 3.393 123.658 120.400 -0.226 0.000 2.469 378 K HA 0.851 5.171 4.320 0.000 0.000 0.254 378 K C -1.119 175.159 176.600 -0.537 0.000 0.939 378 K CA -0.450 55.584 56.287 -0.423 0.000 0.812 378 K CB 2.788 35.158 32.500 -0.217 0.000 1.301 378 K HN 0.867 nan 8.250 nan 0.000 0.433 379 G N 0.733 108.956 108.800 -0.960 0.000 2.634 379 G HA2 0.564 4.524 3.960 0.000 0.000 0.309 379 G HA3 0.564 4.524 3.960 0.000 0.000 0.309 379 G C -1.456 173.390 174.900 -0.089 0.000 1.299 379 G CA -0.492 44.308 45.100 -0.499 0.000 0.798 379 G HN 0.522 nan 8.290 nan 0.000 0.490 380 T N -0.352 114.330 114.554 0.213 0.000 2.864 380 T HA 0.673 5.023 4.350 0.000 0.000 0.299 380 T C -1.241 173.618 174.700 0.265 0.000 1.166 380 T CA -0.309 62.001 62.100 0.349 0.000 1.007 380 T CB 1.684 70.677 68.868 0.208 0.000 1.219 380 T HN 0.293 nan 8.240 nan 0.000 0.506 381 F N 0.651 120.676 119.950 0.124 0.000 2.450 381 F HA 0.675 5.203 4.527 0.000 0.000 0.361 381 F C 1.199 177.032 175.800 0.054 0.000 1.092 381 F CA -1.244 56.790 58.000 0.057 0.000 1.105 381 F CB 0.628 39.646 39.000 0.030 0.000 1.458 381 F HN 0.437 nan 8.300 nan 0.000 0.496 382 S N 0.349 116.204 115.700 0.258 0.000 2.411 382 S HA 0.525 4.995 4.470 0.000 0.000 0.294 382 S C -0.477 174.202 174.600 0.131 0.000 1.115 382 S CA -0.472 57.819 58.200 0.152 0.000 1.071 382 S CB -0.613 62.654 63.200 0.112 0.000 0.967 382 S HN 0.667 nan 8.310 nan 0.000 0.488 383 S N 0.000 115.763 115.700 0.105 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.245 58.200 0.075 0.000 1.107 383 S CB 0.000 63.243 63.200 0.073 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517