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 2zkr_1_w DATA FIRST_RESID 111 DATA SEQUENCE LAFVIRIRGI NGVSPKVRKV LQLLRLRQIF NGTFVKLNKA SINMLRIVEP DATA SEQUENCE YIAWGYPNLK SVNELIYKRG YGKINKKRIA LTDNSLIARS LGKFGIICME DATA SEQUENCE DLIHEIYTVG KRFKEANNFL WPFKLSSPRG GMKKKTTHXV EGGDAGXRED DATA SEQUENCE QINRLIRRMN 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 111 L HA 0.000 nan 4.340 nan 0.000 0.249 111 L C 0.000 177.058 176.870 0.313 0.000 1.165 111 L CA 0.000 54.950 54.840 0.183 0.000 0.813 111 L CB 0.000 42.136 42.059 0.128 0.000 0.961 112 A N -0.130 122.888 122.820 0.329 0.000 2.386 112 A HA 0.924 5.244 4.320 -0.000 0.000 0.308 112 A C -1.451 176.369 177.584 0.394 0.000 1.128 112 A CA -0.572 51.706 52.037 0.401 0.000 0.789 112 A CB 1.798 21.025 19.000 0.379 0.000 1.325 112 A HN 0.281 nan 8.150 nan 0.000 0.437 113 F N 1.460 121.532 119.950 0.203 0.000 2.426 113 F HA 0.541 5.068 4.527 -0.000 0.000 0.348 113 F C -0.073 175.781 175.800 0.091 0.000 1.124 113 F CA -0.446 57.587 58.000 0.055 0.000 1.008 113 F CB 1.895 40.875 39.000 -0.034 0.000 1.139 113 F HN 0.527 nan 8.300 nan 0.000 0.452 114 V N 5.690 125.493 119.914 -0.185 0.000 2.495 114 V HA 0.670 4.790 4.120 -0.000 0.000 0.298 114 V C -0.937 175.087 176.094 -0.117 0.000 1.031 114 V CA -0.693 61.593 62.300 -0.024 0.000 0.871 114 V CB 1.554 33.364 31.823 -0.021 0.000 0.988 114 V HN 0.536 nan 8.190 nan 0.000 0.432 115 I N 3.954 124.547 120.570 0.038 0.000 2.530 115 I HA 0.605 4.775 4.170 -0.000 0.000 0.297 115 I C -0.101 176.046 176.117 0.050 0.000 1.011 115 I CA -0.734 60.599 61.300 0.055 0.000 1.107 115 I CB 2.028 40.123 38.000 0.158 0.000 1.285 115 I HN 0.787 nan 8.210 nan 0.000 0.436 116 R N 5.063 125.589 120.500 0.043 0.000 2.280 116 R HA 0.439 4.779 4.340 -0.000 0.000 0.326 116 R C -1.134 175.241 176.300 0.126 0.000 1.080 116 R CA -0.324 55.812 56.100 0.059 0.000 1.002 116 R CB -0.091 30.232 30.300 0.039 0.000 1.136 116 R HN 0.519 nan 8.270 nan 0.000 0.509 117 I N 4.310 124.968 120.570 0.147 0.000 2.388 117 I HA 0.496 4.666 4.170 -0.000 0.000 0.281 117 I C -0.329 175.893 176.117 0.176 0.000 1.046 117 I CA 0.174 61.570 61.300 0.159 0.000 1.187 117 I CB -0.106 37.974 38.000 0.132 0.000 1.351 117 I HN 0.811 nan 8.210 nan 0.000 0.472 118 R N 3.326 123.926 120.500 0.168 0.000 4.263 118 R HA 0.555 4.895 4.340 -0.000 0.000 0.254 118 R C -1.145 175.191 176.300 0.060 0.000 0.905 118 R CA -0.350 55.824 56.100 0.122 0.000 0.690 118 R CB 0.080 30.482 30.300 0.169 0.000 1.942 118 R HN 0.555 nan 8.270 nan 0.000 0.391 119 G N 0.365 109.142 108.800 -0.039 0.000 2.921 119 G HA2 0.651 4.611 3.960 -0.000 0.000 0.291 119 G HA3 0.651 4.611 3.960 -0.000 0.000 0.291 119 G C -1.050 173.764 174.900 -0.143 0.000 1.370 119 G CA -0.560 44.506 45.100 -0.057 0.000 0.847 119 G HN 0.646 nan 8.290 nan 0.000 0.532 120 I N -3.274 117.231 120.570 -0.108 0.000 3.067 120 I HA 0.702 4.872 4.170 -0.000 0.000 0.312 120 I C 0.772 176.825 176.117 -0.107 0.000 1.073 120 I CA -0.777 60.448 61.300 -0.125 0.000 1.016 120 I CB 2.365 40.324 38.000 -0.068 0.000 1.227 120 I HN 0.647 nan 8.210 nan 0.000 0.456 121 N N 1.342 119.983 118.700 -0.099 0.000 2.825 121 N HA -0.192 4.548 4.740 -0.000 0.000 0.206 121 N C 1.166 176.624 175.510 -0.087 0.000 1.057 121 N CA 1.940 54.945 53.050 -0.075 0.000 1.343 121 N CB -1.404 37.051 38.487 -0.054 0.000 0.942 121 N HN 1.108 nan 8.380 nan 0.000 0.562 122 G N 1.272 110.001 108.800 -0.119 0.000 2.403 122 G HA2 0.116 4.076 3.960 -0.000 0.000 0.216 122 G HA3 0.116 4.076 3.960 -0.000 0.000 0.216 122 G C 0.756 175.571 174.900 -0.142 0.000 1.154 122 G CA 1.055 46.085 45.100 -0.118 0.000 0.784 122 G HN 0.349 nan 8.290 nan 0.000 0.538 123 V N 1.632 121.412 119.914 -0.224 0.000 2.881 123 V HA 0.476 4.596 4.120 -0.000 0.000 0.303 123 V C 0.783 176.813 176.094 -0.106 0.000 1.070 123 V CA -0.175 61.984 62.300 -0.236 0.000 1.074 123 V CB 1.468 33.011 31.823 -0.466 0.000 1.012 123 V HN 0.478 nan 8.190 nan 0.000 0.482 124 S N 6.467 122.139 115.700 -0.047 0.000 2.632 124 S HA 0.573 5.043 4.470 -0.000 0.000 0.267 124 S C -2.651 171.953 174.600 0.006 0.000 1.276 124 S CA -1.128 57.064 58.200 -0.014 0.000 0.998 124 S CB 1.178 64.380 63.200 0.003 0.000 0.953 124 S HN 0.671 nan 8.310 nan 0.000 0.547 125 P HA 0.351 nan 4.420 nan 0.000 0.276 125 P C -0.098 177.216 177.300 0.022 0.000 1.261 125 P CA -0.186 62.922 63.100 0.013 0.000 0.800 125 P CB 0.266 31.969 31.700 0.004 0.000 1.066 126 K N -2.964 117.450 120.400 0.023 0.000 3.547 126 K HA -0.084 4.236 4.320 -0.000 0.000 0.309 126 K C -0.547 176.075 176.600 0.036 0.000 1.324 126 K CA 0.715 57.016 56.287 0.023 0.000 0.988 126 K CB -2.363 30.147 32.500 0.017 0.000 1.261 126 K HN 0.329 nan 8.250 nan 0.000 0.444 127 V N 0.250 120.200 119.914 0.061 0.000 3.049 127 V HA 0.554 4.674 4.120 -0.000 0.000 0.309 127 V C 1.229 177.402 176.094 0.133 0.000 1.148 127 V CA -0.350 62.020 62.300 0.117 0.000 0.990 127 V CB 2.221 34.151 31.823 0.179 0.000 1.039 127 V HN 0.306 nan 8.190 nan 0.000 0.430 128 R N 1.596 122.220 120.500 0.207 0.000 3.789 128 R HA -0.197 4.143 4.340 -0.000 0.000 0.414 128 R C 1.280 177.620 176.300 0.066 0.000 0.593 128 R CA 2.169 58.364 56.100 0.157 0.000 1.562 128 R CB -0.926 29.425 30.300 0.084 0.000 2.091 128 R HN 0.737 nan 8.270 nan 0.000 0.382 129 K N 0.763 121.190 120.400 0.046 0.000 2.062 129 K HA 0.041 4.361 4.320 -0.000 0.000 0.205 129 K C 1.926 178.534 176.600 0.014 0.000 1.051 129 K CA 1.403 57.703 56.287 0.021 0.000 0.941 129 K CB -0.740 31.770 32.500 0.017 0.000 0.719 129 K HN 0.255 nan 8.250 nan 0.000 0.440 130 V N 1.978 121.901 119.914 0.014 0.000 2.295 130 V HA -0.075 4.045 4.120 -0.000 0.000 0.246 130 V C 1.134 177.216 176.094 -0.020 0.000 1.049 130 V CA 0.995 63.291 62.300 -0.007 0.000 1.024 130 V CB -0.179 31.630 31.823 -0.024 0.000 0.648 130 V HN 0.232 nan 8.190 nan 0.000 0.447 131 L N 1.824 123.041 121.223 -0.011 0.000 2.448 131 L HA 0.269 4.609 4.340 -0.000 0.000 0.278 131 L C 0.180 177.038 176.870 -0.020 0.000 1.201 131 L CA 1.455 56.278 54.840 -0.028 0.000 1.036 131 L CB 0.137 42.204 42.059 0.012 0.000 1.325 131 L HN 0.783 nan 8.230 nan 0.000 0.441 132 Q N 2.626 122.400 119.800 -0.044 0.000 2.789 132 Q HA -0.082 4.258 4.340 -0.000 0.000 0.179 132 Q C 1.025 176.995 176.000 -0.050 0.000 0.673 132 Q CA 0.440 56.212 55.803 -0.051 0.000 0.870 132 Q CB -0.460 28.263 28.738 -0.024 0.000 1.028 132 Q HN 0.390 nan 8.270 nan 0.000 0.365 133 L N 1.684 122.899 121.223 -0.013 0.000 2.131 133 L HA 0.068 4.408 4.340 -0.000 0.000 0.210 133 L C 1.665 178.559 176.870 0.040 0.000 1.092 133 L CA 1.918 56.773 54.840 0.024 0.000 0.759 133 L CB -1.514 40.566 42.059 0.036 0.000 0.903 133 L HN 0.492 nan 8.230 nan 0.000 0.435 134 L N -0.181 121.039 121.223 -0.006 0.000 2.265 134 L HA -0.060 4.280 4.340 -0.000 0.000 0.215 134 L C 1.210 177.991 176.870 -0.149 0.000 1.117 134 L CA 0.561 55.393 54.840 -0.015 0.000 0.782 134 L CB -0.300 41.727 42.059 -0.054 0.000 0.914 134 L HN 0.400 nan 8.230 nan 0.000 0.441 135 R N -0.949 119.414 120.500 -0.229 0.000 3.854 135 R HA -0.130 4.210 4.340 -0.000 0.000 0.352 135 R C -0.960 175.106 176.300 -0.390 0.000 1.156 135 R CA 0.386 56.222 56.100 -0.441 0.000 0.917 135 R CB -2.268 27.414 30.300 -1.030 0.000 1.471 135 R HN 0.155 nan 8.270 nan 0.000 0.521 136 L N 1.278 122.355 121.223 -0.244 0.000 2.277 136 L HA 0.424 4.764 4.340 -0.000 0.000 0.284 136 L C 0.577 177.352 176.870 -0.159 0.000 1.028 136 L CA 0.050 54.765 54.840 -0.208 0.000 0.835 136 L CB 1.263 43.231 42.059 -0.152 0.000 1.215 136 L HN -0.146 nan 8.230 nan 0.000 0.425 137 R N 3.979 124.374 120.500 -0.175 0.000 2.358 137 R HA 0.689 5.029 4.340 -0.000 0.000 0.309 137 R C -0.714 175.496 176.300 -0.151 0.000 1.026 137 R CA -0.285 55.736 56.100 -0.133 0.000 0.909 137 R CB 1.422 31.648 30.300 -0.124 0.000 1.153 137 R HN 0.784 nan 8.270 nan 0.000 0.515 138 Q N 0.873 120.589 119.800 -0.140 0.000 2.949 138 Q HA 0.121 4.461 4.340 -0.000 0.000 0.328 138 Q C -1.302 174.577 176.000 -0.202 0.000 0.819 138 Q CA -0.765 54.924 55.803 -0.191 0.000 0.977 138 Q CB 0.243 28.813 28.738 -0.280 0.000 1.308 138 Q HN 0.277 nan 8.270 nan 0.000 0.512 139 I N 2.008 122.367 120.570 -0.351 0.000 2.562 139 I HA 0.375 4.545 4.170 -0.000 0.000 0.301 139 I C -0.005 175.685 176.117 -0.712 0.000 1.003 139 I CA -0.189 60.941 61.300 -0.284 0.000 1.127 139 I CB 0.474 38.412 38.000 -0.103 0.000 1.304 139 I HN 0.762 nan 8.210 nan 0.000 0.446 140 F N 2.471 122.446 119.950 0.041 0.000 2.417 140 F HA -0.249 4.278 4.527 -0.000 0.000 0.225 140 F C -0.560 175.266 175.800 0.044 0.000 1.032 140 F CA 0.259 58.289 58.000 0.050 0.000 0.919 140 F CB -1.713 37.321 39.000 0.057 0.000 1.012 140 F HN 0.628 nan 8.300 nan 0.000 0.819 141 N N 1.451 120.144 118.700 -0.011 0.000 2.321 141 N HA 0.869 5.609 4.740 -0.000 0.000 0.290 141 N C -0.415 175.076 175.510 -0.030 0.000 1.212 141 N CA -0.078 52.934 53.050 -0.062 0.000 0.767 141 N CB 2.489 40.885 38.487 -0.152 0.000 1.494 141 N HN 0.881 nan 8.380 nan 0.000 0.479 142 G N -0.731 108.044 108.800 -0.042 0.000 2.690 142 G HA2 0.636 4.596 3.960 -0.000 0.000 0.293 142 G HA3 0.636 4.596 3.960 -0.000 0.000 0.293 142 G C -1.268 173.529 174.900 -0.171 0.000 1.399 142 G CA -0.436 44.530 45.100 -0.222 0.000 0.890 142 G HN 0.692 nan 8.290 nan 0.000 0.485 143 T N -2.050 112.262 114.554 -0.402 0.000 2.816 143 T HA 0.743 5.093 4.350 -0.000 0.000 0.299 143 T C -1.235 173.294 174.700 -0.285 0.000 1.230 143 T CA -0.778 61.260 62.100 -0.103 0.000 1.007 143 T CB 1.631 70.496 68.868 -0.005 0.000 1.289 143 T HN 0.261 nan 8.240 nan 0.000 0.508 144 F N 0.176 120.270 119.950 0.240 0.000 2.403 144 F HA 0.769 5.296 4.527 -0.000 0.000 0.326 144 F C 0.103 176.000 175.800 0.162 0.000 1.081 144 F CA -0.649 57.456 58.000 0.175 0.000 1.041 144 F CB 1.876 41.022 39.000 0.244 0.000 1.234 144 F HN 0.466 nan 8.300 nan 0.000 0.503 145 V N 1.439 121.569 119.914 0.360 0.000 2.925 145 V HA 0.394 4.514 4.120 -0.000 0.000 0.311 145 V C -0.735 175.454 176.094 0.157 0.000 1.104 145 V CA -1.335 61.093 62.300 0.214 0.000 0.954 145 V CB 2.247 34.157 31.823 0.146 0.000 1.022 145 V HN 0.627 nan 8.190 nan 0.000 0.427 146 K N 2.104 122.551 120.400 0.079 0.000 2.138 146 K HA 0.615 4.935 4.320 -0.000 0.000 0.263 146 K C -0.907 175.705 176.600 0.020 0.000 0.965 146 K CA -0.782 55.519 56.287 0.023 0.000 0.868 146 K CB 1.533 34.016 32.500 -0.028 0.000 1.083 146 K HN 0.538 nan 8.250 nan 0.000 0.443 147 L N 4.412 125.642 121.223 0.011 0.000 2.433 147 L HA 0.251 4.591 4.340 -0.000 0.000 0.284 147 L C -1.438 175.423 176.870 -0.015 0.000 1.120 147 L CA 0.537 55.379 54.840 0.004 0.000 0.879 147 L CB -0.620 41.444 42.059 0.008 0.000 1.232 147 L HN 0.632 nan 8.230 nan 0.000 0.454 148 N N 2.283 120.971 118.700 -0.019 0.000 2.405 148 N HA 0.414 5.154 4.740 -0.000 0.000 0.285 148 N C 0.328 175.822 175.510 -0.027 0.000 1.262 148 N CA -0.807 52.229 53.050 -0.024 0.000 0.773 148 N CB 1.411 39.885 38.487 -0.022 0.000 1.490 148 N HN 0.194 nan 8.380 nan 0.000 0.486 149 K N 0.421 120.806 120.400 -0.025 0.000 2.057 149 K HA 0.039 4.359 4.320 -0.000 0.000 0.207 149 K C 1.579 178.161 176.600 -0.029 0.000 1.049 149 K CA 1.426 57.697 56.287 -0.027 0.000 0.931 149 K CB -0.424 32.063 32.500 -0.021 0.000 0.714 149 K HN 0.589 nan 8.250 nan 0.000 0.440 150 A N 0.296 123.102 122.820 -0.023 0.000 1.902 150 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 150 A C 2.345 179.913 177.584 -0.027 0.000 1.181 150 A CA 2.151 54.175 52.037 -0.021 0.000 0.623 150 A CB -0.938 18.054 19.000 -0.013 0.000 0.818 150 A HN 0.307 nan 8.150 nan 0.000 0.443 151 S N 0.093 115.777 115.700 -0.027 0.000 2.383 151 S HA -0.146 4.324 4.470 -0.000 0.000 0.227 151 S C 1.995 176.555 174.600 -0.066 0.000 1.026 151 S CA 1.360 59.540 58.200 -0.032 0.000 0.981 151 S CB -0.759 62.430 63.200 -0.017 0.000 0.818 151 S HN 0.686 nan 8.310 nan 0.000 0.472 152 I N 1.607 122.134 120.570 -0.072 0.000 2.315 152 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 152 I C 1.920 177.967 176.117 -0.117 0.000 1.117 152 I CA 2.006 63.241 61.300 -0.109 0.000 1.404 152 I CB -1.088 36.861 38.000 -0.085 0.000 1.071 152 I HN 0.374 nan 8.210 nan 0.000 0.419 153 N N 1.503 120.156 118.700 -0.078 0.000 2.120 153 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 153 N C 0.998 176.457 175.510 -0.085 0.000 1.024 153 N CA 1.174 54.181 53.050 -0.071 0.000 0.852 153 N CB -0.465 37.995 38.487 -0.044 0.000 1.003 153 N HN 0.244 nan 8.380 nan 0.000 0.424 154 M N 0.295 119.847 119.600 -0.080 0.000 2.157 154 M HA 0.080 4.560 4.480 -0.000 0.000 0.304 154 M C 1.263 177.478 176.300 -0.142 0.000 1.171 154 M CA -0.137 55.110 55.300 -0.088 0.000 1.157 154 M CB 0.506 33.070 32.600 -0.061 0.000 1.403 154 M HN 0.377 nan 8.290 nan 0.000 0.473 155 L N 0.170 121.292 121.223 -0.169 0.000 4.884 155 L HA -0.310 4.030 4.340 -0.000 0.000 0.430 155 L C 0.854 177.511 176.870 -0.355 0.000 1.087 155 L CA 1.665 56.350 54.840 -0.258 0.000 1.033 155 L CB -0.740 41.171 42.059 -0.247 0.000 2.030 155 L HN 0.983 nan 8.230 nan 0.000 0.762 156 R N -0.410 119.949 120.500 -0.236 0.000 2.302 156 R HA 0.250 4.590 4.340 -0.000 0.000 0.187 156 R C 1.833 178.063 176.300 -0.117 0.000 0.904 156 R CA 0.771 56.752 56.100 -0.199 0.000 1.105 156 R CB -0.394 29.820 30.300 -0.143 0.000 1.239 156 R HN 0.330 nan 8.270 nan 0.000 0.620 157 I N 0.969 121.482 120.570 -0.095 0.000 2.315 157 I HA -0.131 4.039 4.170 -0.000 0.000 0.248 157 I C 1.727 177.803 176.117 -0.067 0.000 1.117 157 I CA 1.206 62.473 61.300 -0.054 0.000 1.404 157 I CB -0.513 37.464 38.000 -0.039 0.000 1.071 157 I HN 0.154 nan 8.210 nan 0.000 0.419 158 V N 1.243 121.074 119.914 -0.139 0.000 2.407 158 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 158 V C 0.784 176.734 176.094 -0.239 0.000 1.055 158 V CA 1.015 63.164 62.300 -0.251 0.000 1.049 158 V CB -0.391 31.258 31.823 -0.290 0.000 0.662 158 V HN 0.395 nan 8.190 nan 0.000 0.455 159 E N 1.008 121.133 120.200 -0.125 0.000 2.415 159 E HA 0.065 4.415 4.350 -0.000 0.000 0.262 159 E C -1.481 175.135 176.600 0.027 0.000 1.038 159 E CA -0.797 55.592 56.400 -0.018 0.000 0.921 159 E CB 0.180 29.914 29.700 0.056 0.000 0.950 159 E HN 0.304 nan 8.360 nan 0.000 0.438 160 P HA -0.089 nan 4.420 nan 0.000 0.231 160 P C -0.356 177.022 177.300 0.129 0.000 1.168 160 P CA 0.727 63.883 63.100 0.094 0.000 0.779 160 P CB -0.014 31.722 31.700 0.061 0.000 0.844 161 Y N 1.424 121.741 120.300 0.027 0.000 2.736 161 Y HA 0.611 5.161 4.550 -0.000 0.000 0.339 161 Y C -0.037 175.891 175.900 0.047 0.000 1.301 161 Y CA -2.405 55.713 58.100 0.030 0.000 1.676 161 Y CB -1.016 37.453 38.460 0.014 0.000 1.725 161 Y HN -0.146 nan 8.280 nan 0.000 0.466 162 I N -0.981 119.589 120.570 0.001 0.000 3.176 162 I HA 0.962 5.132 4.170 -0.000 0.000 0.311 162 I C -1.475 174.716 176.117 0.123 0.000 1.373 162 I CA -2.075 59.233 61.300 0.014 0.000 0.938 162 I CB 1.473 39.448 38.000 -0.043 0.000 1.322 162 I HN 0.279 nan 8.210 nan 0.000 0.499 163 A N 1.993 124.903 122.820 0.150 0.000 2.371 163 A HA 0.959 5.279 4.320 -0.000 0.000 0.311 163 A C -1.262 176.479 177.584 0.262 0.000 1.068 163 A CA -0.404 51.726 52.037 0.155 0.000 0.744 163 A CB 1.266 20.329 19.000 0.105 0.000 1.239 163 A HN 1.318 nan 8.150 nan 0.000 0.435 164 W N 0.924 122.254 121.300 0.051 0.000 3.018 164 W HA 0.781 5.441 4.660 -0.000 0.000 0.352 164 W C -0.140 176.425 176.519 0.076 0.000 1.230 164 W CA -0.683 56.707 57.345 0.075 0.000 1.162 164 W CB 0.758 30.249 29.460 0.052 0.000 1.483 164 W HN 1.882 nan 8.180 nan 0.000 0.584 165 G N 0.476 109.497 108.800 0.367 0.000 2.369 165 G HA2 0.321 4.281 3.960 -0.000 0.000 0.307 165 G HA3 0.321 4.281 3.960 -0.000 0.000 0.307 165 G C -2.423 172.636 174.900 0.264 0.000 1.327 165 G CA -0.617 44.525 45.100 0.069 0.000 0.963 165 G HN 1.312 nan 8.290 nan 0.000 0.590 166 Y N -0.602 119.771 120.300 0.122 0.000 2.331 166 Y HA 0.789 5.339 4.550 -0.000 0.000 0.338 166 Y C -2.352 173.577 175.900 0.049 0.000 0.992 166 Y CA -3.373 54.814 58.100 0.145 0.000 1.121 166 Y CB 1.551 40.099 38.460 0.148 0.000 1.184 166 Y HN 0.477 nan 8.280 nan 0.000 0.469 167 P HA 0.143 nan 4.420 nan 0.000 0.276 167 P C -0.810 176.462 177.300 -0.047 0.000 1.252 167 P CA -0.359 62.666 63.100 -0.125 0.000 0.802 167 P CB 1.156 32.738 31.700 -0.196 0.000 1.035 168 N N 0.094 118.720 118.700 -0.123 0.000 2.489 168 N HA 0.276 5.016 4.740 -0.000 0.000 0.284 168 N C -0.218 175.218 175.510 -0.124 0.000 1.158 168 N CA -0.728 52.258 53.050 -0.107 0.000 0.965 168 N CB 0.220 38.636 38.487 -0.119 0.000 1.195 168 N HN 0.321 nan 8.380 nan 0.000 0.506 169 L N -0.181 120.926 121.223 -0.193 0.000 2.476 169 L HA 0.306 4.646 4.340 -0.000 0.000 0.264 169 L C 0.176 176.987 176.870 -0.099 0.000 1.224 169 L CA -0.652 54.092 54.840 -0.160 0.000 0.821 169 L CB 0.184 42.107 42.059 -0.227 0.000 1.101 169 L HN 0.728 nan 8.230 nan 0.000 0.488 170 K N -0.430 119.937 120.400 -0.055 0.000 3.230 170 K HA -0.200 4.120 4.320 -0.000 0.000 0.285 170 K C 0.522 177.067 176.600 -0.093 0.000 1.196 170 K CA 0.726 56.974 56.287 -0.065 0.000 0.838 170 K CB -1.463 30.995 32.500 -0.069 0.000 1.262 170 K HN 0.887 nan 8.250 nan 0.000 0.492 171 S N -1.261 114.386 115.700 -0.088 0.000 3.916 171 S HA 0.032 4.502 4.470 -0.000 0.000 0.231 171 S C 1.448 175.989 174.600 -0.098 0.000 1.161 171 S CA 0.258 58.381 58.200 -0.127 0.000 0.938 171 S CB 0.063 63.162 63.200 -0.169 0.000 1.170 171 S HN 0.292 nan 8.310 nan 0.000 0.508 172 V N 3.420 123.313 119.914 -0.036 0.000 2.343 172 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 172 V C 1.887 178.088 176.094 0.178 0.000 1.051 172 V CA 2.642 64.989 62.300 0.077 0.000 1.036 172 V CB -2.065 29.895 31.823 0.228 0.000 0.654 172 V HN 0.770 nan 8.190 nan 0.000 0.451 173 N N 0.871 119.662 118.700 0.153 0.000 2.223 173 N HA -0.255 4.485 4.740 -0.000 0.000 0.185 173 N C 1.912 177.547 175.510 0.209 0.000 1.016 173 N CA 1.601 54.775 53.050 0.205 0.000 0.863 173 N CB -0.592 37.990 38.487 0.159 0.000 0.983 173 N HN 0.728 nan 8.380 nan 0.000 0.429 174 E N 0.163 120.395 120.200 0.054 0.000 2.085 174 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 174 E C 1.561 178.269 176.600 0.181 0.000 0.994 174 E CA 0.898 57.263 56.400 -0.059 0.000 0.801 174 E CB 0.078 29.668 29.700 -0.185 0.000 0.743 174 E HN 0.319 nan 8.360 nan 0.000 0.453 175 L N 0.906 122.239 121.223 0.184 0.000 2.027 175 L HA -0.178 4.162 4.340 -0.000 0.000 0.206 175 L C 2.487 179.638 176.870 0.468 0.000 1.074 175 L CA 1.147 56.163 54.840 0.293 0.000 0.745 175 L CB -1.154 41.048 42.059 0.238 0.000 0.898 175 L HN 0.315 nan 8.230 nan 0.000 0.433 176 I N -0.808 120.079 120.570 0.528 0.000 2.286 176 I HA -0.325 3.845 4.170 -0.000 0.000 0.248 176 I C 2.622 178.985 176.117 0.410 0.000 1.115 176 I CA 1.219 62.850 61.300 0.552 0.000 1.392 176 I CB -1.212 37.104 38.000 0.527 0.000 1.065 176 I HN 0.269 nan 8.210 nan 0.000 0.418 177 Y N 1.893 122.327 120.300 0.223 0.000 2.165 177 Y HA -0.299 4.251 4.550 -0.000 0.000 0.286 177 Y C 2.640 178.619 175.900 0.132 0.000 1.155 177 Y CA 2.384 60.575 58.100 0.152 0.000 1.164 177 Y CB -0.107 38.425 38.460 0.121 0.000 0.978 177 Y HN 0.073 nan 8.280 nan 0.000 0.513 178 K N -0.220 120.389 120.400 0.349 0.000 2.167 178 K HA 0.205 4.525 4.320 -0.000 0.000 0.214 178 K C -0.001 176.693 176.600 0.157 0.000 1.024 178 K CA 0.036 56.439 56.287 0.193 0.000 0.951 178 K CB 0.221 32.869 32.500 0.245 0.000 0.907 178 K HN 0.026 nan 8.250 nan 0.000 0.459 179 R N -0.713 119.929 120.500 0.237 0.000 2.460 179 R HA 0.325 4.665 4.340 -0.000 0.000 0.303 179 R C -0.029 176.430 176.300 0.264 0.000 0.968 179 R CA -0.069 56.154 56.100 0.206 0.000 0.889 179 R CB 1.886 32.332 30.300 0.244 0.000 1.123 179 R HN 0.528 nan 8.270 nan 0.000 0.455 180 G N 1.023 109.899 108.800 0.126 0.000 2.570 180 G HA2 0.092 4.052 3.960 -0.000 0.000 0.213 180 G HA3 0.092 4.052 3.960 -0.000 0.000 0.213 180 G C -0.868 173.902 174.900 -0.216 0.000 1.391 180 G CA -0.000 45.128 45.100 0.047 0.000 0.533 180 G HN 0.539 nan 8.290 nan 0.000 1.072 181 Y N -0.509 119.612 120.300 -0.298 0.000 2.561 181 Y HA 0.018 4.568 4.550 -0.000 0.000 0.022 181 Y C 1.119 176.784 175.900 -0.393 0.000 1.761 181 Y CA 0.173 58.071 58.100 -0.336 0.000 1.381 181 Y CB -0.852 37.367 38.460 -0.401 0.000 2.030 181 Y HN 0.574 nan 8.280 nan 0.000 0.262 182 G N 2.012 110.773 108.800 -0.065 0.000 2.714 182 G HA2 0.474 4.434 3.960 -0.000 0.000 0.197 182 G HA3 0.474 4.434 3.960 -0.000 0.000 0.197 182 G C 0.339 175.244 174.900 0.008 0.000 1.449 182 G CA 0.212 45.296 45.100 -0.026 0.000 1.065 182 G HN 0.590 nan 8.290 nan 0.000 0.575 183 K N -0.859 119.566 120.400 0.042 0.000 3.551 183 K HA 0.341 4.661 4.320 -0.000 0.000 0.224 183 K C 0.424 177.057 176.600 0.055 0.000 1.133 183 K CA -0.149 56.172 56.287 0.057 0.000 1.644 183 K CB -0.581 31.956 32.500 0.061 0.000 2.278 183 K HN 0.216 nan 8.250 nan 0.000 0.616 184 I N 2.116 122.713 120.570 0.045 0.000 2.269 184 I HA 0.230 4.400 4.170 -0.000 0.000 0.293 184 I C -1.079 175.055 176.117 0.028 0.000 1.106 184 I CA -0.289 61.035 61.300 0.039 0.000 1.248 184 I CB -0.413 37.606 38.000 0.032 0.000 1.444 184 I HN 0.616 nan 8.210 nan 0.000 0.497 185 N N 4.880 123.596 118.700 0.026 0.000 4.409 185 N HA 0.215 4.955 4.740 -0.000 0.000 0.208 185 N C -1.689 173.813 175.510 -0.013 0.000 1.233 185 N CA -1.207 51.846 53.050 0.005 0.000 0.881 185 N CB 0.897 39.383 38.487 -0.002 0.000 1.507 185 N HN 0.147 nan 8.380 nan 0.000 0.511 186 K N 0.228 120.609 120.400 -0.033 0.000 2.259 186 K HA 0.517 4.837 4.320 -0.000 0.000 0.252 186 K C -0.599 175.946 176.600 -0.092 0.000 0.936 186 K CA -0.537 55.704 56.287 -0.076 0.000 0.810 186 K CB 1.349 33.815 32.500 -0.058 0.000 1.143 186 K HN 0.804 nan 8.250 nan 0.000 0.427 187 K N 0.819 121.130 120.400 -0.149 0.000 3.035 187 K HA -0.274 4.046 4.320 -0.000 0.000 0.262 187 K C -0.122 176.429 176.600 -0.081 0.000 1.024 187 K CA 1.213 57.426 56.287 -0.123 0.000 0.748 187 K CB -1.256 31.189 32.500 -0.091 0.000 1.247 187 K HN 0.884 nan 8.250 nan 0.000 0.482 188 R N 0.307 120.763 120.500 -0.074 0.000 2.707 188 R HA 0.278 4.618 4.340 -0.000 0.000 0.270 188 R C 0.524 176.799 176.300 -0.042 0.000 1.083 188 R CA -0.545 55.529 56.100 -0.044 0.000 1.182 188 R CB 0.515 30.799 30.300 -0.027 0.000 1.084 188 R HN 0.282 nan 8.270 nan 0.000 0.528 189 I N 1.513 122.067 120.570 -0.026 0.000 2.270 189 I HA 0.217 4.387 4.170 -0.000 0.000 0.300 189 I C -0.954 175.158 176.117 -0.010 0.000 1.186 189 I CA 0.091 61.378 61.300 -0.022 0.000 1.431 189 I CB -0.353 37.637 38.000 -0.016 0.000 1.485 189 I HN 0.744 nan 8.210 nan 0.000 0.650 190 A N 7.730 130.542 122.820 -0.012 0.000 2.381 190 A HA 0.713 5.033 4.320 -0.000 0.000 0.299 190 A C -0.044 177.554 177.584 0.024 0.000 1.049 190 A CA -0.426 51.620 52.037 0.016 0.000 0.715 190 A CB 1.189 20.205 19.000 0.026 0.000 1.222 190 A HN 0.847 nan 8.150 nan 0.000 0.428 191 L N 0.277 121.534 121.223 0.057 0.000 1.240 191 L HA 0.131 4.471 4.340 -0.000 0.000 0.056 191 L C 0.695 177.621 176.870 0.093 0.000 1.516 191 L CA 0.201 55.089 54.840 0.080 0.000 1.123 191 L CB -0.866 41.206 42.059 0.022 0.000 2.272 191 L HN 0.671 nan 8.230 nan 0.000 0.440 192 T N -0.211 114.370 114.554 0.044 0.000 2.726 192 T HA 0.121 4.471 4.350 -0.000 0.000 0.294 192 T C 1.052 175.796 174.700 0.074 0.000 1.013 192 T CA 0.370 62.499 62.100 0.049 0.000 0.996 192 T CB 0.480 69.354 68.868 0.009 0.000 1.016 192 T HN 0.542 nan 8.240 nan 0.000 0.529 193 D N 0.206 120.654 120.400 0.080 0.000 2.149 193 D HA -0.238 4.402 4.640 -0.000 0.000 0.198 193 D C 1.643 177.980 176.300 0.062 0.000 0.990 193 D CA 1.117 55.166 54.000 0.082 0.000 0.839 193 D CB -0.658 40.190 40.800 0.080 0.000 0.948 193 D HN 0.542 nan 8.370 nan 0.000 0.460 194 N N 0.791 119.520 118.700 0.047 0.000 2.104 194 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 194 N C 1.807 177.339 175.510 0.037 0.000 1.024 194 N CA 1.468 54.540 53.050 0.036 0.000 0.853 194 N CB -0.235 38.267 38.487 0.025 0.000 1.008 194 N HN 0.225 nan 8.380 nan 0.000 0.424 195 S N 0.906 116.631 115.700 0.042 0.000 2.343 195 S HA -0.094 4.376 4.470 -0.000 0.000 0.219 195 S C 2.177 176.809 174.600 0.053 0.000 1.033 195 S CA 1.516 59.743 58.200 0.044 0.000 1.014 195 S CB -0.468 62.763 63.200 0.052 0.000 0.915 195 S HN 0.456 nan 8.310 nan 0.000 0.435 196 L N 1.058 122.322 121.223 0.070 0.000 2.201 196 L HA 0.227 4.567 4.340 -0.000 0.000 0.212 196 L C 1.516 178.413 176.870 0.045 0.000 1.105 196 L CA 0.895 55.775 54.840 0.066 0.000 0.775 196 L CB -1.175 40.934 42.059 0.082 0.000 0.913 196 L HN 0.432 nan 8.230 nan 0.000 0.440 197 I N -0.529 120.068 120.570 0.045 0.000 2.426 197 I HA 0.643 4.813 4.170 -0.000 0.000 0.282 197 I C 0.168 176.301 176.117 0.026 0.000 1.064 197 I CA -0.198 61.124 61.300 0.036 0.000 2.047 197 I CB -0.863 37.161 38.000 0.040 0.000 1.497 197 I HN 0.227 nan 8.210 nan 0.000 0.899 198 A N 3.910 126.742 122.820 0.020 0.000 2.544 198 A HA 0.597 4.917 4.320 -0.000 0.000 0.291 198 A C -0.606 176.982 177.584 0.007 0.000 1.055 198 A CA -1.212 50.833 52.037 0.014 0.000 0.651 198 A CB 0.972 19.981 19.000 0.015 0.000 1.296 198 A HN 0.632 nan 8.150 nan 0.000 0.431 199 R N 0.395 120.896 120.500 0.003 0.000 2.347 199 R HA 0.643 4.983 4.340 -0.000 0.000 0.304 199 R C 0.100 176.399 176.300 -0.001 0.000 1.072 199 R CA 0.674 56.772 56.100 -0.004 0.000 0.980 199 R CB 0.500 30.796 30.300 -0.007 0.000 0.986 199 R HN 1.465 nan 8.270 nan 0.000 0.448 200 S N 2.468 118.165 115.700 -0.004 0.000 2.724 200 S HA 0.294 4.764 4.470 -0.000 0.000 0.278 200 S C -0.915 173.681 174.600 -0.006 0.000 1.190 200 S CA -1.151 57.050 58.200 0.001 0.000 0.860 200 S CB 0.466 63.675 63.200 0.014 0.000 1.206 200 S HN 0.354 nan 8.310 nan 0.000 0.507 201 L N 1.892 123.117 121.223 0.002 0.000 2.600 201 L HA 0.604 4.944 4.340 -0.000 0.000 0.278 201 L C 0.753 177.617 176.870 -0.011 0.000 1.139 201 L CA 1.300 56.138 54.840 -0.004 0.000 0.933 201 L CB -0.338 41.728 42.059 0.011 0.000 1.266 201 L HN 0.949 nan 8.230 nan 0.000 0.471 202 G N 2.018 110.793 108.800 -0.042 0.000 2.728 202 G HA2 0.261 4.221 3.960 -0.000 0.000 0.294 202 G HA3 0.261 4.221 3.960 -0.000 0.000 0.294 202 G C 0.194 175.021 174.900 -0.121 0.000 1.398 202 G CA -0.496 44.562 45.100 -0.071 0.000 1.183 202 G HN 0.222 nan 8.290 nan 0.000 0.578 203 K N 1.213 121.512 120.400 -0.168 0.000 2.031 203 K HA 0.143 4.463 4.320 -0.000 0.000 0.205 203 K C -0.141 176.157 176.600 -0.504 0.000 1.049 203 K CA 0.922 57.009 56.287 -0.333 0.000 0.939 203 K CB -0.148 32.129 32.500 -0.371 0.000 0.717 203 K HN 0.393 nan 8.250 nan 0.000 0.438 204 F N 0.093 119.908 119.950 -0.226 0.000 2.469 204 F HA 0.386 4.913 4.527 -0.000 0.000 0.332 204 F C 0.833 176.510 175.800 -0.205 0.000 1.103 204 F CA -1.059 56.822 58.000 -0.198 0.000 0.979 204 F CB 1.542 40.397 39.000 -0.241 0.000 1.137 204 F HN -0.052 nan 8.300 nan 0.000 0.463 205 G N 3.794 112.623 108.800 0.050 0.000 2.354 205 G HA2 0.443 4.403 3.960 -0.000 0.000 0.266 205 G HA3 0.443 4.403 3.960 -0.000 0.000 0.266 205 G C -0.502 174.410 174.900 0.019 0.000 1.242 205 G CA -0.405 44.703 45.100 0.013 0.000 0.923 205 G HN 0.719 nan 8.290 nan 0.000 0.476 206 I N 1.388 121.949 120.570 -0.015 0.000 2.389 206 I HA 0.533 4.703 4.170 -0.000 0.000 0.288 206 I C -0.761 175.374 176.117 0.029 0.000 0.999 206 I CA -1.208 60.091 61.300 -0.003 0.000 1.129 206 I CB 2.036 40.001 38.000 -0.059 0.000 1.288 206 I HN 0.215 nan 8.210 nan 0.000 0.444 207 I N 7.918 128.521 120.570 0.055 0.000 2.460 207 I HA 0.491 4.661 4.170 -0.000 0.000 0.277 207 I C -0.803 175.359 176.117 0.075 0.000 1.057 207 I CA -0.044 61.290 61.300 0.057 0.000 1.179 207 I CB 0.696 38.726 38.000 0.050 0.000 1.329 207 I HN 1.089 nan 8.210 nan 0.000 0.478 208 C N 6.875 126.224 119.300 0.082 0.000 0.282 208 C HA -0.077 4.383 4.460 -0.000 0.000 0.030 208 C C 1.136 176.197 174.990 0.119 0.000 0.182 208 C CA 0.000 59.078 59.018 0.099 0.000 0.503 208 C CB -0.716 27.088 27.740 0.108 0.000 3.205 208 C HN 0.909 nan 8.230 nan 0.000 1.112 209 M N 2.944 122.625 119.600 0.135 0.000 2.175 209 M HA 0.062 4.542 4.480 -0.000 0.000 0.264 209 M C 1.588 177.993 176.300 0.175 0.000 1.063 209 M CA 2.615 58.013 55.300 0.164 0.000 1.119 209 M CB -0.755 31.962 32.600 0.195 0.000 1.377 209 M HN 0.823 nan 8.290 nan 0.000 0.415 210 E N 0.646 120.947 120.200 0.169 0.000 2.077 210 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 210 E C 1.263 178.012 176.600 0.249 0.000 0.989 210 E CA 1.631 58.143 56.400 0.186 0.000 0.800 210 E CB -0.088 29.702 29.700 0.150 0.000 0.746 210 E HN 0.564 nan 8.360 nan 0.000 0.452 211 D N 0.541 121.085 120.400 0.240 0.000 2.117 211 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 211 D C 1.941 178.329 176.300 0.147 0.000 0.987 211 D CA 0.627 54.839 54.000 0.354 0.000 0.829 211 D CB -0.286 40.653 40.800 0.231 0.000 0.961 211 D HN 0.202 nan 8.370 nan 0.000 0.460 212 L N 1.319 122.605 121.223 0.103 0.000 2.017 212 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 212 L C 2.155 179.039 176.870 0.023 0.000 1.073 212 L CA 1.351 56.221 54.840 0.050 0.000 0.745 212 L CB -0.769 41.340 42.059 0.082 0.000 0.894 212 L HN 0.158 nan 8.230 nan 0.000 0.432 213 I N -2.083 118.564 120.570 0.129 0.000 2.252 213 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 213 I C 2.568 178.822 176.117 0.228 0.000 1.102 213 I CA 1.814 63.222 61.300 0.180 0.000 1.385 213 I CB -1.189 36.953 38.000 0.236 0.000 1.064 213 I HN 0.497 nan 8.210 nan 0.000 0.414 214 H N 1.019 120.244 119.070 0.259 0.000 2.387 214 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 214 H C 2.000 177.316 175.328 -0.021 0.000 1.090 214 H CA 1.893 58.195 56.048 0.422 0.000 1.332 214 H CB -0.509 29.442 29.762 0.316 0.000 1.386 214 H HN 0.470 nan 8.280 nan 0.000 0.516 215 E N 0.681 120.341 120.200 -0.901 0.000 2.077 215 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 215 E C 0.773 177.046 176.600 -0.545 0.000 0.989 215 E CA 1.134 57.048 56.400 -0.810 0.000 0.800 215 E CB -0.008 29.412 29.700 -0.467 0.000 0.746 215 E HN 0.594 nan 8.360 nan 0.000 0.452 216 I N 1.800 122.139 120.570 -0.385 0.000 3.764 216 I HA 0.132 4.302 4.170 -0.000 0.000 0.336 216 I C -0.655 175.244 176.117 -0.363 0.000 1.465 216 I CA -0.112 60.876 61.300 -0.519 0.000 1.221 216 I CB -1.504 36.069 38.000 -0.713 0.000 1.348 216 I HN 0.068 nan 8.210 nan 0.000 0.432 217 Y N -1.868 118.297 120.300 -0.225 0.000 2.534 217 Y HA 0.446 4.996 4.550 -0.000 0.000 0.345 217 Y C 0.801 176.654 175.900 -0.078 0.000 1.031 217 Y CA -1.541 56.512 58.100 -0.079 0.000 1.022 217 Y CB 0.880 39.361 38.460 0.036 0.000 1.292 217 Y HN 0.084 nan 8.280 nan 0.000 0.459 218 T N 2.773 117.282 114.554 -0.075 0.000 3.473 218 T HA -0.200 4.150 4.350 -0.000 0.000 0.403 218 T C 1.003 175.502 174.700 -0.335 0.000 0.768 218 T CA 1.408 63.388 62.100 -0.201 0.000 2.009 218 T CB -1.392 67.344 68.868 -0.219 0.000 1.715 218 T HN 1.561 nan 8.240 nan 0.000 0.666 219 V N 0.965 120.708 119.914 -0.285 0.000 2.255 219 V HA 0.147 4.267 4.120 -0.000 0.000 0.247 219 V C 2.747 178.620 176.094 -0.369 0.000 1.051 219 V CA 1.771 63.840 62.300 -0.385 0.000 1.018 219 V CB -1.884 29.717 31.823 -0.370 0.000 0.641 219 V HN 1.700 nan 8.190 nan 0.000 0.445 220 G N 0.873 109.517 108.800 -0.260 0.000 2.672 220 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.332 220 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.332 220 G C 0.438 175.169 174.900 -0.282 0.000 1.213 220 G CA 0.908 45.871 45.100 -0.228 0.000 0.980 220 G HN 0.899 nan 8.290 nan 0.000 0.548 221 K N 2.813 123.020 120.400 -0.322 0.000 2.310 221 K HA 0.325 4.645 4.320 -0.000 0.000 0.290 221 K C 0.786 176.970 176.600 -0.694 0.000 1.077 221 K CA -0.029 56.019 56.287 -0.398 0.000 0.922 221 K CB 0.371 32.679 32.500 -0.320 0.000 1.057 221 K HN 0.921 nan 8.250 nan 0.000 0.479 222 R N 2.747 122.740 120.500 -0.845 0.000 3.015 222 R HA 0.534 4.874 4.340 -0.000 0.000 0.258 222 R C -0.948 174.491 176.300 -1.435 0.000 1.172 222 R CA -0.502 54.794 56.100 -1.340 0.000 1.003 222 R CB 0.446 30.284 30.300 -0.771 0.000 1.326 222 R HN 0.262 nan 8.270 nan 0.000 0.449 223 F N -1.974 117.830 119.950 -0.244 0.000 2.745 223 F HA 0.634 5.162 4.527 -0.000 0.000 0.316 223 F C 0.561 176.236 175.800 -0.208 0.000 1.155 223 F CA -0.749 57.144 58.000 -0.179 0.000 0.937 223 F CB 1.704 40.633 39.000 -0.119 0.000 1.361 223 F HN 0.600 nan 8.300 nan 0.000 0.472 224 K N -0.305 120.150 120.400 0.092 0.000 3.069 224 K HA 0.039 4.359 4.320 -0.000 0.000 0.280 224 K C 1.108 177.885 176.600 0.296 0.000 2.717 224 K CA -0.148 56.208 56.287 0.116 0.000 1.549 224 K CB 0.135 32.771 32.500 0.227 0.000 2.952 224 K HN 0.556 nan 8.250 nan 0.000 0.391 225 E N 1.820 122.050 120.200 0.050 0.000 2.077 225 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 225 E C 0.505 177.157 176.600 0.086 0.000 0.989 225 E CA 0.884 57.298 56.400 0.024 0.000 0.800 225 E CB -0.021 29.521 29.700 -0.264 0.000 0.746 225 E HN 0.328 nan 8.360 nan 0.000 0.452 226 A N 1.905 124.782 122.820 0.095 0.000 2.498 226 A HA 0.103 4.423 4.320 -0.000 0.000 0.239 226 A C -0.018 177.649 177.584 0.137 0.000 1.068 226 A CA -0.384 51.752 52.037 0.166 0.000 0.766 226 A CB 0.126 19.366 19.000 0.400 0.000 1.003 226 A HN 0.311 nan 8.150 nan 0.000 0.497 227 N N -0.496 118.231 118.700 0.046 0.000 4.287 227 N HA -0.173 4.567 4.740 -0.000 0.000 0.330 227 N C -0.563 175.023 175.510 0.127 0.000 2.095 227 N CA 1.148 54.210 53.050 0.020 0.000 2.979 227 N CB -0.680 37.771 38.487 -0.060 0.000 0.324 227 N HN 1.066 nan 8.380 nan 0.000 0.781 228 N N 0.719 119.487 118.700 0.112 0.000 2.406 228 N HA 0.405 5.145 4.740 -0.000 0.000 0.269 228 N C -0.870 174.782 175.510 0.237 0.000 1.210 228 N CA -0.353 52.781 53.050 0.140 0.000 0.966 228 N CB 0.237 38.775 38.487 0.085 0.000 1.293 228 N HN 0.441 nan 8.380 nan 0.000 0.491 229 F N 2.493 122.497 119.950 0.091 0.000 2.650 229 F HA 0.408 4.935 4.527 -0.000 0.000 0.310 229 F C -1.825 174.068 175.800 0.154 0.000 1.112 229 F CA -1.202 56.869 58.000 0.118 0.000 0.986 229 F CB 1.410 40.489 39.000 0.133 0.000 1.285 229 F HN 0.235 nan 8.300 nan 0.000 0.440 230 L N 5.475 126.540 121.223 -0.263 0.000 2.325 230 L HA 0.341 4.681 4.340 -0.000 0.000 0.278 230 L C -0.587 176.314 176.870 0.053 0.000 1.023 230 L CA -0.587 54.267 54.840 0.023 0.000 0.811 230 L CB 1.545 43.536 42.059 -0.112 0.000 1.249 230 L HN 0.991 nan 8.230 nan 0.000 0.431 231 W N 3.994 125.299 121.300 0.007 0.000 2.960 231 W HA 0.469 5.129 4.660 -0.000 0.000 0.442 231 W C -2.444 174.033 176.519 -0.069 0.000 0.774 231 W CA -1.737 55.684 57.345 0.126 0.000 2.207 231 W CB -0.452 29.193 29.460 0.308 0.000 1.159 231 W HN 0.301 nan 8.180 nan 0.000 0.845 232 P HA 0.377 nan 4.420 nan 0.000 0.285 232 P C -1.338 175.719 177.300 -0.403 0.000 1.280 232 P CA -0.440 62.415 63.100 -0.408 0.000 0.862 232 P CB 1.212 32.589 31.700 -0.537 0.000 1.153 233 F N 0.584 120.449 119.950 -0.142 0.000 2.434 233 F HA 0.375 4.902 4.527 -0.000 0.000 0.355 233 F C 0.687 176.503 175.800 0.028 0.000 1.115 233 F CA -0.772 57.231 58.000 0.006 0.000 1.010 233 F CB 1.510 40.511 39.000 0.003 0.000 1.234 233 F HN -0.041 nan 8.300 nan 0.000 0.439 234 K N 3.864 124.404 120.400 0.234 0.000 2.322 234 K HA 0.463 4.783 4.320 -0.000 0.000 0.283 234 K C -0.711 176.081 176.600 0.321 0.000 1.042 234 K CA 0.141 56.568 56.287 0.234 0.000 0.958 234 K CB 0.421 33.124 32.500 0.339 0.000 0.984 234 K HN 0.602 nan 8.250 nan 0.000 0.473 235 L N 1.797 123.246 121.223 0.376 0.000 2.376 235 L HA 0.508 4.848 4.340 -0.000 0.000 0.267 235 L C 0.265 177.417 176.870 0.469 0.000 1.035 235 L CA -0.878 54.215 54.840 0.421 0.000 0.800 235 L CB 1.743 44.066 42.059 0.440 0.000 1.290 235 L HN 0.788 nan 8.230 nan 0.000 0.462 236 S N -1.148 114.656 115.700 0.173 0.000 2.664 236 S HA 0.527 4.997 4.470 -0.000 0.000 0.304 236 S C -0.286 174.103 174.600 -0.350 0.000 1.099 236 S CA -0.760 57.400 58.200 -0.067 0.000 1.003 236 S CB 1.648 64.841 63.200 -0.012 0.000 1.092 236 S HN 0.642 nan 8.310 nan 0.000 0.525 237 S N 0.643 116.024 115.700 -0.532 0.000 2.576 237 S HA 0.358 4.828 4.470 -0.000 0.000 0.272 237 S C -2.745 171.724 174.600 -0.218 0.000 1.352 237 S CA -0.709 57.199 58.200 -0.486 0.000 1.021 237 S CB -0.867 62.118 63.200 -0.359 0.000 0.887 237 S HN 0.593 nan 8.310 nan 0.000 0.542 238 P HA 0.213 nan 4.420 nan 0.000 0.271 238 P C -0.247 177.012 177.300 -0.068 0.000 1.218 238 P CA -0.445 62.608 63.100 -0.077 0.000 0.780 238 P CB 0.352 32.022 31.700 -0.050 0.000 0.901 239 R N 1.948 122.419 120.500 -0.048 0.000 2.643 239 R HA 0.457 4.797 4.340 -0.000 0.000 0.270 239 R C 0.941 177.219 176.300 -0.036 0.000 1.061 239 R CA 0.076 56.152 56.100 -0.040 0.000 1.107 239 R CB -0.672 29.611 30.300 -0.029 0.000 0.999 239 R HN 0.687 nan 8.270 nan 0.000 0.460 240 G N 1.524 110.304 108.800 -0.033 0.000 2.620 240 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.315 240 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.315 240 G C 0.193 175.075 174.900 -0.031 0.000 1.179 240 G CA 0.080 45.163 45.100 -0.028 0.000 0.971 240 G HN 1.193 nan 8.290 nan 0.000 0.544 241 G N -2.311 106.473 108.800 -0.028 0.000 2.687 241 G HA2 0.691 4.651 3.960 -0.000 0.000 0.291 241 G HA3 0.691 4.651 3.960 -0.000 0.000 0.291 241 G C -0.821 174.066 174.900 -0.022 0.000 1.420 241 G CA 0.393 45.477 45.100 -0.026 0.000 0.796 241 G HN 0.868 nan 8.290 nan 0.000 0.485 242 M N -0.000 119.591 119.600 -0.015 0.000 2.821 242 M HA 0.528 5.008 4.480 -0.000 0.000 0.304 242 M C -0.185 176.114 176.300 -0.003 0.000 1.233 242 M CA -0.784 54.510 55.300 -0.009 0.000 0.851 242 M CB 1.907 34.507 32.600 -0.000 0.000 1.723 242 M HN 0.370 nan 8.290 nan 0.000 0.493 243 K N 1.745 122.145 120.400 -0.001 0.000 2.344 243 K HA 0.063 4.383 4.320 -0.000 0.000 0.260 243 K C 0.068 176.675 176.600 0.011 0.000 0.988 243 K CA -0.060 56.229 56.287 0.004 0.000 0.909 243 K CB 0.154 32.657 32.500 0.006 0.000 0.968 243 K HN 0.405 nan 8.250 nan 0.000 0.505 244 K N 1.758 122.166 120.400 0.013 0.000 2.258 244 K HA -0.033 4.287 4.320 -0.000 0.000 0.264 244 K C 0.864 177.474 176.600 0.017 0.000 1.007 244 K CA 0.223 56.519 56.287 0.015 0.000 0.941 244 K CB 0.848 33.356 32.500 0.014 0.000 0.966 244 K HN 0.325 nan 8.250 nan 0.000 0.480 245 K N 1.087 121.499 120.400 0.020 0.000 2.103 245 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 245 K C -0.048 176.556 176.600 0.006 0.000 1.048 245 K CA 1.301 57.603 56.287 0.024 0.000 0.930 245 K CB -0.449 32.068 32.500 0.030 0.000 0.716 245 K HN 0.638 nan 8.250 nan 0.000 0.444 246 T N 0.879 115.433 114.554 0.001 0.000 2.871 246 T HA 0.145 4.495 4.350 -0.000 0.000 0.296 246 T C 0.167 174.849 174.700 -0.029 0.000 0.998 246 T CA 0.543 62.633 62.100 -0.016 0.000 1.162 246 T CB 0.619 69.488 68.868 0.002 0.000 0.947 246 T HN 0.352 nan 8.240 nan 0.000 0.536 247 T N 2.440 116.927 114.554 -0.112 0.000 2.677 247 T HA 0.468 4.818 4.350 -0.000 0.000 0.305 247 T C -1.981 172.503 174.700 -0.359 0.000 1.569 247 T CA -0.710 61.327 62.100 -0.104 0.000 0.984 247 T CB 1.144 69.982 68.868 -0.050 0.000 1.629 247 T HN 0.717 nan 8.240 nan 0.000 0.494 251 E N 2.367 122.574 120.200 0.012 0.000 7.553 251 E HA -0.013 4.337 4.350 -0.000 0.000 0.426 251 E C 0.372 177.020 176.600 0.080 0.000 0.455 251 E CA 1.785 58.201 56.400 0.026 0.000 0.852 251 E CB -0.526 29.166 29.700 -0.013 0.000 0.955 251 E HN 2.448 nan 8.360 nan 0.000 0.262 252 G N 2.428 111.267 108.800 0.066 0.000 2.582 252 G HA2 0.181 4.141 3.960 -0.000 0.000 0.288 252 G HA3 0.181 4.141 3.960 -0.000 0.000 0.288 252 G C 0.624 175.555 174.900 0.052 0.000 1.247 252 G CA 1.138 46.280 45.100 0.070 0.000 0.972 252 G HN 1.940 nan 8.290 nan 0.000 0.557 253 G N -1.517 107.312 108.800 0.050 0.000 2.339 253 G HA2 0.632 4.592 3.960 -0.000 0.000 0.302 253 G HA3 0.632 4.592 3.960 -0.000 0.000 0.302 253 G C -0.090 174.821 174.900 0.018 0.000 1.425 253 G CA 1.064 46.180 45.100 0.028 0.000 0.899 253 G HN 2.904 nan 8.290 nan 0.000 0.619 254 D N -2.974 117.431 120.400 0.008 0.000 2.947 254 D HA 0.268 4.908 4.640 -0.000 0.000 0.224 254 D C 0.204 176.520 176.300 0.027 0.000 1.132 254 D CA 2.021 56.030 54.000 0.015 0.000 0.801 254 D CB -1.560 39.255 40.800 0.025 0.000 1.097 254 D HN 1.892 nan 8.370 nan 0.000 0.431 255 A N -0.423 122.411 122.820 0.022 0.000 2.637 255 A HA 0.912 5.232 4.320 -0.000 0.000 0.258 255 A C 1.323 178.947 177.584 0.066 0.000 1.250 255 A CA -0.270 51.792 52.037 0.041 0.000 0.931 255 A CB 0.337 19.348 19.000 0.018 0.000 1.488 255 A HN 0.856 nan 8.150 nan 0.000 0.464 259 E N 0.931 120.811 120.200 -0.534 0.000 2.038 259 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 259 E C -0.234 176.089 176.600 -0.462 0.000 1.000 259 E CA 1.958 57.883 56.400 -0.791 0.000 0.803 259 E CB -0.178 28.741 29.700 -1.302 0.000 0.750 259 E HN 0.545 nan 8.360 nan 0.000 0.448 260 D N -0.157 120.054 120.400 -0.315 0.000 2.382 260 D HA -0.161 4.479 4.640 -0.000 0.000 0.240 260 D C 0.460 176.632 176.300 -0.213 0.000 1.146 260 D CA 0.828 54.695 54.000 -0.222 0.000 0.897 260 D CB 0.879 41.590 40.800 -0.149 0.000 1.197 260 D HN 0.502 nan 8.370 nan 0.000 0.432 261 Q N -1.083 118.613 119.800 -0.173 0.000 2.305 261 Q HA -0.264 4.076 4.340 -0.000 0.000 0.203 261 Q C 0.452 176.350 176.000 -0.170 0.000 0.663 261 Q CA 1.246 56.960 55.803 -0.148 0.000 1.389 261 Q CB -1.481 27.184 28.738 -0.122 0.000 1.566 261 Q HN 0.501 nan 8.270 nan 0.000 0.755 262 I N 0.908 121.345 120.570 -0.223 0.000 2.202 262 I HA -0.045 4.125 4.170 -0.000 0.000 0.242 262 I C 1.043 177.020 176.117 -0.233 0.000 1.091 262 I CA 1.229 62.389 61.300 -0.232 0.000 1.368 262 I CB -1.201 36.627 38.000 -0.286 0.000 1.058 262 I HN 0.294 nan 8.210 nan 0.000 0.410 263 N N 1.189 119.754 118.700 -0.226 0.000 2.399 263 N HA 0.146 4.886 4.740 -0.000 0.000 0.250 263 N C 0.553 175.972 175.510 -0.152 0.000 1.272 263 N CA -0.149 52.782 53.050 -0.197 0.000 0.928 263 N CB 0.271 38.654 38.487 -0.174 0.000 1.158 263 N HN -0.039 nan 8.380 nan 0.000 0.463 264 R N -1.654 118.770 120.500 -0.127 0.000 3.989 264 R HA -0.188 4.152 4.340 -0.000 0.000 0.377 264 R C 0.130 176.377 176.300 -0.088 0.000 1.158 264 R CA 0.688 56.730 56.100 -0.096 0.000 1.035 264 R CB -1.924 28.323 30.300 -0.087 0.000 1.557 264 R HN 0.579 nan 8.270 nan 0.000 0.551 265 L N -1.414 119.747 121.223 -0.103 0.000 2.769 265 L HA 0.349 4.689 4.340 -0.000 0.000 0.175 265 L C 1.546 178.372 176.870 -0.073 0.000 1.099 265 L CA 0.883 55.676 54.840 -0.077 0.000 0.876 265 L CB -0.327 41.683 42.059 -0.082 0.000 1.498 265 L HN 0.059 nan 8.230 nan 0.000 0.499 266 I N -0.860 119.628 120.570 -0.136 0.000 2.286 266 I HA -0.093 4.077 4.170 -0.000 0.000 0.248 266 I C 2.509 178.560 176.117 -0.110 0.000 1.115 266 I CA 1.811 63.014 61.300 -0.162 0.000 1.392 266 I CB -1.001 36.741 38.000 -0.431 0.000 1.065 266 I HN 0.329 nan 8.210 nan 0.000 0.418 267 R N 1.783 122.211 120.500 -0.121 0.000 2.080 267 R HA -0.220 4.120 4.340 -0.000 0.000 0.236 267 R C 2.662 178.931 176.300 -0.052 0.000 1.137 267 R CA 2.419 58.464 56.100 -0.092 0.000 0.943 267 R CB -0.295 29.947 30.300 -0.097 0.000 0.846 267 R HN 0.624 nan 8.270 nan 0.000 0.431 268 R N -0.074 120.397 120.500 -0.048 0.000 2.075 268 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 268 R C 0.899 177.188 176.300 -0.018 0.000 1.126 268 R CA 1.247 57.327 56.100 -0.032 0.000 0.963 268 R CB -0.478 29.801 30.300 -0.036 0.000 0.858 268 R HN 0.180 nan 8.270 nan 0.000 0.435 269 M N 3.847 123.440 119.600 -0.011 0.000 3.436 269 M HA 0.097 4.577 4.480 -0.000 0.000 0.240 269 M C -0.686 175.647 176.300 0.056 0.000 1.469 269 M CA -0.591 54.720 55.300 0.018 0.000 1.622 269 M CB -0.080 32.554 32.600 0.057 0.000 1.098 269 M HN 0.246 nan 8.290 nan 0.000 0.568 270 N N 0.000 118.733 118.700 0.055 0.000 1.763 270 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 270 N CA 0.000 53.107 53.050 0.096 0.000 0.885 270 N CB 0.000 38.545 38.487 0.097 0.000 1.341 270 N HN 0.000 nan 8.380 nan 0.000 0.667