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 2f16_1_J DATA FIRST_RESID -1 DATA SEQUENCE MXDIILGIRV QKSVILASSK AVTRGISVLK DSDDKTRQLS PHTLMSFAGE DATA SEQUENCE AGDTVQFAEY IQANIQLYSI REDYELSPQA VSSFVRQELA KRSRRPYQVN DATA SEQUENCE VLIGGYDNKP ELYQIDYLGT KVELPYGAHG YSGFYTFSLL DHHYRPDMTT DATA SEQUENCE EEGLDLLKLC VQELEKRMPM DFKGVIVKIV DKDXGIRQVD DFQAQ 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 -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.349 176.300 0.082 0.000 1.140 -1 M CA 0.000 55.360 55.300 0.099 0.000 0.988 -1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 I N 1.383 121.847 120.570 -0.175 0.000 2.395 2 I HA 0.348 4.518 4.170 0.000 0.000 0.289 2 I C -0.063 175.953 176.117 -0.168 0.000 1.023 2 I CA -0.254 60.894 61.300 -0.253 0.000 1.350 2 I CB 0.770 38.425 38.000 -0.576 0.000 1.409 2 I HN 0.303 nan 8.210 nan 0.000 0.507 3 I N 8.082 128.586 120.570 -0.109 0.000 2.531 3 I HA 0.379 4.549 4.170 0.000 0.000 0.283 3 I C -0.416 175.659 176.117 -0.070 0.000 1.083 3 I CA -0.251 61.010 61.300 -0.065 0.000 1.071 3 I CB 1.548 39.568 38.000 0.032 0.000 1.210 3 I HN 0.295 nan 8.210 nan 0.000 0.450 4 L N 4.697 125.865 121.223 -0.092 0.000 2.341 4 L HA 0.960 5.300 4.340 0.000 0.000 0.267 4 L C 0.244 177.086 176.870 -0.047 0.000 1.009 4 L CA -0.716 54.073 54.840 -0.085 0.000 0.819 4 L CB 2.668 44.665 42.059 -0.104 0.000 1.323 4 L HN 0.615 nan 8.230 nan 0.000 0.425 5 G N 1.509 110.301 108.800 -0.013 0.000 2.746 5 G HA2 0.678 4.638 3.960 0.000 0.000 0.297 5 G HA3 0.678 4.638 3.960 0.000 0.000 0.297 5 G C -2.064 172.871 174.900 0.057 0.000 1.426 5 G CA -0.341 44.768 45.100 0.015 0.000 0.989 5 G HN 0.551 nan 8.290 nan 0.000 0.520 6 I N 1.044 121.656 120.570 0.070 0.000 2.607 6 I HA 0.641 4.811 4.170 0.000 0.000 0.290 6 I C -0.512 175.684 176.117 0.131 0.000 1.129 6 I CA -1.183 60.192 61.300 0.125 0.000 1.042 6 I CB 1.887 39.974 38.000 0.146 0.000 1.242 6 I HN 0.514 nan 8.210 nan 0.000 0.421 7 R N 7.845 128.433 120.500 0.147 0.000 2.215 7 R HA 0.595 4.935 4.340 0.000 0.000 0.336 7 R C -0.935 175.525 176.300 0.266 0.000 0.996 7 R CA -0.493 55.695 56.100 0.146 0.000 0.847 7 R CB 0.967 31.303 30.300 0.061 0.000 1.127 7 R HN 0.588 nan 8.270 nan 0.000 0.465 8 V N 1.455 121.491 119.914 0.202 0.000 3.438 8 V HA 0.386 4.506 4.120 0.000 0.000 0.298 8 V C -0.011 176.156 176.094 0.121 0.000 1.148 8 V CA -1.066 61.337 62.300 0.172 0.000 0.994 8 V CB 0.766 32.661 31.823 0.119 0.000 1.236 8 V HN 0.737 nan 8.190 nan 0.000 0.455 9 Q N 0.787 120.632 119.800 0.074 0.000 2.520 9 Q HA 0.033 4.373 4.340 0.000 0.000 0.320 9 Q C 0.844 176.903 176.000 0.098 0.000 1.104 9 Q CA 1.379 57.221 55.803 0.064 0.000 1.062 9 Q CB -0.646 28.114 28.738 0.037 0.000 1.005 9 Q HN 0.782 nan 8.270 nan 0.000 0.390 10 K N 1.332 121.684 120.400 -0.080 0.000 6.552 10 K HA -0.377 3.943 4.320 0.000 0.000 0.431 10 K C 0.379 176.915 176.600 -0.106 0.000 0.629 10 K CA 2.390 58.628 56.287 -0.081 0.000 1.394 10 K CB -1.575 30.869 32.500 -0.093 0.000 0.877 10 K HN 0.832 nan 8.250 nan 0.000 0.885 11 S N 0.005 115.815 115.700 0.182 0.000 2.767 11 S HA 0.641 5.111 4.470 0.000 0.000 0.300 11 S C -0.293 174.394 174.600 0.145 0.000 1.123 11 S CA -0.950 57.356 58.200 0.178 0.000 0.992 11 S CB 2.291 65.550 63.200 0.098 0.000 1.138 11 S HN 0.154 nan 8.310 nan 0.000 0.550 12 V N 1.008 120.998 119.914 0.127 0.000 2.588 12 V HA 0.530 4.650 4.120 0.000 0.000 0.304 12 V C -0.758 175.379 176.094 0.073 0.000 1.042 12 V CA -0.650 61.708 62.300 0.096 0.000 0.877 12 V CB 1.270 33.144 31.823 0.085 0.000 0.996 12 V HN 0.863 nan 8.190 nan 0.000 0.425 13 I N 5.020 125.626 120.570 0.061 0.000 2.433 13 I HA 0.505 4.675 4.170 0.000 0.000 0.292 13 I C -0.770 175.350 176.117 0.004 0.000 1.001 13 I CA -0.478 60.840 61.300 0.031 0.000 1.119 13 I CB 1.782 39.801 38.000 0.032 0.000 1.289 13 I HN 0.320 nan 8.210 nan 0.000 0.438 14 L N 5.915 127.125 121.223 -0.022 0.000 2.325 14 L HA 0.738 5.078 4.340 0.000 0.000 0.281 14 L C -0.157 176.652 176.870 -0.102 0.000 1.004 14 L CA -0.629 54.184 54.840 -0.045 0.000 0.823 14 L CB 1.775 43.818 42.059 -0.028 0.000 1.236 14 L HN 0.661 nan 8.230 nan 0.000 0.415 15 A N 2.532 125.274 122.820 -0.129 0.000 2.303 15 A HA 0.829 5.149 4.320 0.000 0.000 0.320 15 A C -0.515 176.974 177.584 -0.159 0.000 1.192 15 A CA -0.405 51.517 52.037 -0.192 0.000 0.821 15 A CB 1.193 20.048 19.000 -0.242 0.000 1.188 15 A HN 0.610 nan 8.150 nan 0.000 0.492 16 S N 1.280 116.889 115.700 -0.152 0.000 2.614 16 S HA 0.528 4.998 4.470 0.000 0.000 0.288 16 S C 0.076 174.619 174.600 -0.095 0.000 1.137 16 S CA -0.556 57.559 58.200 -0.141 0.000 0.992 16 S CB 1.541 64.641 63.200 -0.166 0.000 1.026 16 S HN 1.211 nan 8.310 nan 0.000 0.486 17 S N 2.457 118.104 115.700 -0.088 0.000 2.559 17 S HA 0.135 4.605 4.470 0.000 0.000 0.282 17 S C 0.530 175.165 174.600 0.058 0.000 1.336 17 S CA -0.261 57.969 58.200 0.050 0.000 1.037 17 S CB 0.438 63.662 63.200 0.039 0.000 0.853 17 S HN 0.756 nan 8.310 nan 0.000 0.523 18 K N 0.487 120.957 120.400 0.116 0.000 2.354 18 K HA 0.273 4.593 4.320 0.000 0.000 0.194 18 K C 0.748 177.389 176.600 0.068 0.000 1.038 18 K CA 0.316 56.643 56.287 0.066 0.000 1.052 18 K CB 0.293 32.827 32.500 0.057 0.000 0.861 18 K HN 0.736 nan 8.250 nan 0.000 0.535 19 A N 1.370 124.250 122.820 0.099 0.000 2.407 19 A HA 0.364 4.684 4.320 0.000 0.000 0.248 19 A C -0.165 177.461 177.584 0.070 0.000 1.082 19 A CA -0.111 51.975 52.037 0.082 0.000 0.785 19 A CB 0.625 19.687 19.000 0.103 0.000 1.020 19 A HN -0.002 nan 8.150 nan 0.000 0.489 20 V N 2.876 122.824 119.914 0.058 0.000 2.501 20 V HA 0.281 4.401 4.120 0.000 0.000 0.277 20 V C -0.215 175.908 176.094 0.048 0.000 1.004 20 V CA -0.363 61.970 62.300 0.055 0.000 0.862 20 V CB 1.329 33.184 31.823 0.053 0.000 1.035 20 V HN 0.968 nan 8.190 nan 0.000 0.448 21 T N 5.113 119.697 114.554 0.050 0.000 2.829 21 T HA 0.595 4.945 4.350 0.000 0.000 0.282 21 T C -0.128 174.595 174.700 0.039 0.000 0.990 21 T CA -0.685 61.440 62.100 0.043 0.000 1.028 21 T CB 1.244 70.140 68.868 0.047 0.000 0.951 21 T HN 0.326 nan 8.240 nan 0.000 0.460 22 R N 2.201 122.720 120.500 0.032 0.000 2.472 22 R HA 0.525 4.865 4.340 0.000 0.000 0.294 22 R C 0.898 177.212 176.300 0.023 0.000 1.243 22 R CA -0.029 56.088 56.100 0.028 0.000 1.023 22 R CB 0.745 31.061 30.300 0.026 0.000 1.157 22 R HN 1.046 nan 8.270 nan 0.000 0.530 23 G N 2.470 111.283 108.800 0.023 0.000 2.720 23 G HA2 -0.399 3.561 3.960 0.000 0.000 0.293 23 G HA3 -0.399 3.561 3.960 0.000 0.000 0.293 23 G C 0.674 175.585 174.900 0.018 0.000 1.256 23 G CA 0.469 45.580 45.100 0.019 0.000 0.974 23 G HN 0.496 nan 8.290 nan 0.000 0.551 24 I N 1.954 122.533 120.570 0.015 0.000 3.462 24 I HA 0.449 4.619 4.170 0.000 0.000 0.290 24 I C 1.035 177.160 176.117 0.014 0.000 1.236 24 I CA 1.403 62.711 61.300 0.013 0.000 1.418 24 I CB 0.345 38.351 38.000 0.010 0.000 1.102 24 I HN 0.371 nan 8.210 nan 0.000 0.441 25 S N -0.235 115.474 115.700 0.015 0.000 2.537 25 S HA 0.538 5.008 4.470 0.000 0.000 0.301 25 S C -0.499 174.113 174.600 0.019 0.000 1.092 25 S CA -0.633 57.576 58.200 0.015 0.000 1.048 25 S CB 2.236 65.444 63.200 0.013 0.000 1.053 25 S HN -0.121 nan 8.310 nan 0.000 0.501 26 V N 4.135 124.060 119.914 0.018 0.000 2.339 26 V HA 0.164 4.284 4.120 0.000 0.000 0.261 26 V C 1.041 177.147 176.094 0.021 0.000 1.058 26 V CA -0.092 62.221 62.300 0.022 0.000 0.897 26 V CB -0.017 31.817 31.823 0.018 0.000 1.052 26 V HN 0.829 nan 8.190 nan 0.000 0.480 27 L N 2.896 124.134 121.223 0.025 0.000 2.201 27 L HA 0.108 4.448 4.340 0.000 0.000 0.212 27 L C 1.118 178.002 176.870 0.025 0.000 1.105 27 L CA 1.284 56.139 54.840 0.024 0.000 0.775 27 L CB -0.115 41.960 42.059 0.027 0.000 0.913 27 L HN 0.536 nan 8.230 nan 0.000 0.440 28 K N -0.302 120.115 120.400 0.029 0.000 2.568 28 K HA 0.141 4.461 4.320 0.000 0.000 0.273 28 K C -1.368 175.250 176.600 0.030 0.000 0.951 28 K CA -0.373 55.931 56.287 0.028 0.000 0.854 28 K CB 1.748 34.267 32.500 0.033 0.000 1.424 28 K HN -0.097 nan 8.250 nan 0.000 0.427 29 D N 0.072 120.488 120.400 0.026 0.000 2.563 29 D HA 0.043 4.683 4.640 0.000 0.000 0.237 29 D C -0.302 176.014 176.300 0.028 0.000 1.282 29 D CA -0.193 53.822 54.000 0.026 0.000 0.816 29 D CB 0.443 41.252 40.800 0.014 0.000 1.066 29 D HN 0.291 nan 8.370 nan 0.000 0.501 30 S N -0.870 114.847 115.700 0.028 0.000 2.794 30 S HA 0.242 4.712 4.470 0.000 0.000 0.244 30 S C -0.679 173.937 174.600 0.027 0.000 1.045 30 S CA -0.846 57.370 58.200 0.026 0.000 1.114 30 S CB 0.059 63.272 63.200 0.022 0.000 1.085 30 S HN -0.019 nan 8.310 nan 0.000 0.488 31 D N 2.133 122.551 120.400 0.029 0.000 2.277 31 D HA 0.332 4.972 4.640 0.000 0.000 0.249 31 D C -0.919 175.385 176.300 0.007 0.000 1.134 31 D CA 0.194 54.212 54.000 0.029 0.000 0.863 31 D CB 1.121 41.944 40.800 0.038 0.000 1.143 31 D HN 0.218 nan 8.370 nan 0.000 0.458 32 D N 3.192 123.598 120.400 0.010 0.000 2.456 32 D HA 0.102 4.742 4.640 0.000 0.000 0.219 32 D C -0.359 175.906 176.300 -0.059 0.000 1.126 32 D CA -0.366 53.622 54.000 -0.020 0.000 0.890 32 D CB 0.446 41.248 40.800 0.005 0.000 1.025 32 D HN 0.261 nan 8.370 nan 0.000 0.511 33 K N 2.202 122.488 120.400 -0.190 0.000 3.322 33 K HA 0.126 4.446 4.320 0.000 0.000 0.291 33 K C 0.154 176.222 176.600 -0.886 0.000 1.131 33 K CA 0.022 55.987 56.287 -0.536 0.000 1.185 33 K CB 0.317 32.515 32.500 -0.504 0.000 1.338 33 K HN 0.200 nan 8.250 nan 0.000 0.380 34 T N -0.416 113.936 114.554 -0.337 0.000 2.843 34 T HA 0.498 4.848 4.350 0.000 0.000 0.302 34 T C -1.650 173.178 174.700 0.213 0.000 1.232 34 T CA -0.917 61.126 62.100 -0.095 0.000 1.009 34 T CB 1.118 69.940 68.868 -0.077 0.000 1.254 34 T HN 0.039 nan 8.240 nan 0.000 0.504 35 R N 2.089 122.734 120.500 0.240 0.000 2.626 35 R HA 0.322 4.662 4.340 0.000 0.000 0.274 35 R C -1.160 175.200 176.300 0.099 0.000 1.031 35 R CA -0.732 55.472 56.100 0.173 0.000 0.898 35 R CB 1.841 32.246 30.300 0.175 0.000 1.222 35 R HN 0.768 nan 8.270 nan 0.000 0.455 36 Q N 3.582 123.415 119.800 0.055 0.000 2.322 36 Q HA 0.251 4.591 4.340 0.000 0.000 0.256 36 Q C 0.328 176.337 176.000 0.014 0.000 0.960 36 Q CA -0.157 55.663 55.803 0.029 0.000 0.934 36 Q CB 0.896 29.639 28.738 0.007 0.000 1.200 36 Q HN 0.639 nan 8.270 nan 0.000 0.435 37 L N 2.160 123.391 121.223 0.015 0.000 2.179 37 L HA 0.060 4.400 4.340 0.000 0.000 0.208 37 L C 0.705 177.562 176.870 -0.022 0.000 1.096 37 L CA 0.473 55.305 54.840 -0.012 0.000 0.779 37 L CB -0.149 41.904 42.059 -0.009 0.000 0.922 37 L HN 0.657 nan 8.230 nan 0.000 0.443 38 S N -3.522 112.174 115.700 -0.007 0.000 2.587 38 S HA 0.340 4.810 4.470 0.000 0.000 0.269 38 S C -2.380 172.204 174.600 -0.027 0.000 1.154 38 S CA -1.090 57.105 58.200 -0.009 0.000 0.824 38 S CB 1.433 64.638 63.200 0.007 0.000 1.118 38 S HN -0.269 nan 8.310 nan 0.000 0.462 39 P HA -0.188 nan 4.420 nan 0.000 0.218 39 P C 0.345 177.413 177.300 -0.386 0.000 1.150 39 P CA 1.836 64.802 63.100 -0.224 0.000 0.841 39 P CB -0.375 31.174 31.700 -0.252 0.000 0.784 40 H N -2.488 116.596 119.070 0.023 0.000 2.581 40 H HA 0.314 4.870 4.556 0.000 0.000 0.275 40 H C -0.245 175.126 175.328 0.072 0.000 1.126 40 H CA -0.011 56.073 56.048 0.060 0.000 1.097 40 H CB 0.334 30.152 29.762 0.092 0.000 1.626 40 H HN -0.048 nan 8.280 nan 0.000 0.565 41 T N 1.441 116.062 114.554 0.112 0.000 2.937 41 T HA 0.396 4.746 4.350 0.000 0.000 0.297 41 T C -1.188 173.555 174.700 0.072 0.000 0.991 41 T CA -0.571 61.589 62.100 0.100 0.000 0.990 41 T CB 1.836 70.751 68.868 0.079 0.000 0.991 41 T HN 0.012 nan 8.240 nan 0.000 0.440 42 L N 3.469 124.743 121.223 0.085 0.000 2.362 42 L HA 0.834 5.174 4.340 0.000 0.000 0.271 42 L C -0.992 175.937 176.870 0.100 0.000 1.002 42 L CA -0.798 54.087 54.840 0.075 0.000 0.818 42 L CB 1.889 43.982 42.059 0.057 0.000 1.298 42 L HN 0.762 nan 8.230 nan 0.000 0.420 43 M N 3.679 123.348 119.600 0.117 0.000 2.263 43 M HA 0.569 5.049 4.480 0.000 0.000 0.295 43 M C -1.028 175.377 176.300 0.176 0.000 1.028 43 M CA -0.322 55.077 55.300 0.165 0.000 0.921 43 M CB 1.787 34.505 32.600 0.197 0.000 1.601 43 M HN 0.782 nan 8.290 nan 0.000 0.440 44 S N 3.754 119.520 115.700 0.110 0.000 2.651 44 S HA 0.924 5.394 4.470 0.000 0.000 0.291 44 S C -0.802 173.820 174.600 0.037 0.000 1.141 44 S CA -0.602 57.552 58.200 -0.077 0.000 1.027 44 S CB 1.354 64.497 63.200 -0.095 0.000 1.043 44 S HN 0.647 nan 8.310 nan 0.000 0.530 45 F N -2.212 117.776 119.950 0.063 0.000 2.654 45 F HA 0.924 5.451 4.527 0.000 0.000 0.308 45 F C -0.800 175.010 175.800 0.016 0.000 1.108 45 F CA -1.256 56.772 58.000 0.047 0.000 0.957 45 F CB 1.119 40.165 39.000 0.078 0.000 1.309 45 F HN 0.934 nan 8.300 nan 0.000 0.446 46 A N 1.045 123.973 122.820 0.181 0.000 2.574 46 A HA 1.002 5.322 4.320 0.000 0.000 0.297 46 A C -0.335 177.276 177.584 0.045 0.000 1.062 46 A CA -0.173 51.923 52.037 0.099 0.000 0.686 46 A CB 1.302 20.311 19.000 0.015 0.000 1.285 46 A HN 2.457 nan 8.150 nan 0.000 0.403 47 G N 0.072 108.895 108.800 0.039 0.000 2.398 47 G HA2 0.470 4.430 3.960 0.000 0.000 0.251 47 G HA3 0.470 4.430 3.960 0.000 0.000 0.251 47 G C -0.792 174.103 174.900 -0.009 0.000 1.277 47 G CA -0.025 45.058 45.100 -0.028 0.000 0.927 47 G HN 1.198 nan 8.290 nan 0.000 0.477 48 E N 0.981 121.157 120.200 -0.040 0.000 2.481 48 E HA 0.479 4.829 4.350 0.000 0.000 0.263 48 E C 1.579 178.192 176.600 0.021 0.000 0.992 48 E CA 1.260 57.648 56.400 -0.020 0.000 0.938 48 E CB 0.973 30.650 29.700 -0.038 0.000 0.933 48 E HN 1.363 nan 8.360 nan 0.000 0.453 49 A N 4.247 127.081 122.820 0.024 0.000 1.873 49 A HA -0.267 4.053 4.320 0.000 0.000 0.219 49 A C 1.949 179.562 177.584 0.048 0.000 1.269 49 A CA 2.700 54.760 52.037 0.039 0.000 0.671 49 A CB -1.552 17.466 19.000 0.030 0.000 0.842 49 A HN 0.772 nan 8.150 nan 0.000 0.460 50 G N -1.348 107.477 108.800 0.043 0.000 2.411 50 G HA2 -0.048 3.912 3.960 0.000 0.000 0.213 50 G HA3 -0.048 3.912 3.960 0.000 0.000 0.213 50 G C 1.046 175.988 174.900 0.069 0.000 1.166 50 G CA 1.047 46.178 45.100 0.051 0.000 0.802 50 G HN 0.467 nan 8.290 nan 0.000 0.533 51 D N 0.592 121.048 120.400 0.092 0.000 2.172 51 D HA -0.130 4.510 4.640 0.000 0.000 0.196 51 D C 2.413 178.759 176.300 0.077 0.000 0.999 51 D CA 1.408 55.510 54.000 0.171 0.000 0.856 51 D CB -0.620 40.293 40.800 0.188 0.000 0.934 51 D HN 0.202 nan 8.370 nan 0.000 0.453 52 T N 0.279 114.850 114.554 0.028 0.000 2.622 52 T HA -0.130 4.220 4.350 0.000 0.000 0.266 52 T C 2.133 176.656 174.700 -0.296 0.000 1.047 52 T CA 1.341 63.420 62.100 -0.035 0.000 1.159 52 T CB -0.256 68.690 68.868 0.130 0.000 0.863 52 T HN -0.045 nan 8.240 nan 0.000 0.422 53 V N 1.467 121.276 119.914 -0.175 0.000 2.379 53 V HA -0.097 4.023 4.120 0.000 0.000 0.245 53 V C 2.783 178.773 176.094 -0.173 0.000 1.044 53 V CA 1.335 63.486 62.300 -0.248 0.000 1.036 53 V CB -0.563 31.240 31.823 -0.034 0.000 0.664 53 V HN 0.430 nan 8.190 nan 0.000 0.453 54 Q N -0.767 119.006 119.800 -0.045 0.000 2.112 54 Q HA -0.254 4.086 4.340 0.000 0.000 0.206 54 Q C 2.136 178.126 176.000 -0.017 0.000 0.987 54 Q CA 2.247 58.062 55.803 0.020 0.000 0.858 54 Q CB -0.458 28.352 28.738 0.121 0.000 0.905 54 Q HN 0.701 nan 8.270 nan 0.000 0.420 55 F N 0.757 120.532 119.950 -0.291 0.000 2.128 55 F HA -0.127 4.400 4.527 0.000 0.000 0.295 55 F C 2.244 177.886 175.800 -0.264 0.000 1.100 55 F CA 1.272 58.993 58.000 -0.465 0.000 1.260 55 F CB -0.248 38.311 39.000 -0.734 0.000 1.009 55 F HN 0.044 nan 8.300 nan 0.000 0.476 56 A N 0.403 123.007 122.820 -0.360 0.000 1.873 56 A HA -0.267 4.053 4.320 0.000 0.000 0.218 56 A C 2.098 179.511 177.584 -0.284 0.000 1.193 56 A CA 2.164 53.947 52.037 -0.423 0.000 0.629 56 A CB -1.093 17.426 19.000 -0.802 0.000 0.826 56 A HN 0.580 nan 8.150 nan 0.000 0.447 57 E N -1.912 118.168 120.200 -0.200 0.000 2.153 57 E HA -0.204 4.146 4.350 0.000 0.000 0.194 57 E C 1.837 178.389 176.600 -0.080 0.000 0.988 57 E CA 1.362 57.703 56.400 -0.098 0.000 0.811 57 E CB -0.277 29.396 29.700 -0.044 0.000 0.746 57 E HN 0.828 nan 8.360 nan 0.000 0.466 58 Y N 1.386 121.550 120.300 -0.226 0.000 2.163 58 Y HA -0.199 4.351 4.550 0.000 0.000 0.288 58 Y C 1.972 177.749 175.900 -0.204 0.000 1.136 58 Y CA 1.158 59.144 58.100 -0.190 0.000 1.147 58 Y CB -0.106 38.225 38.460 -0.215 0.000 0.987 58 Y HN -0.068 nan 8.280 nan 0.000 0.509 59 I N 1.001 121.258 120.570 -0.522 0.000 2.226 59 I HA -0.310 3.860 4.170 0.000 0.000 0.245 59 I C 2.489 178.435 176.117 -0.285 0.000 1.100 59 I CA 1.704 62.732 61.300 -0.453 0.000 1.374 59 I CB -1.454 36.295 38.000 -0.418 0.000 1.057 59 I HN 0.445 nan 8.210 nan 0.000 0.413 60 Q N 1.001 120.673 119.800 -0.214 0.000 2.030 60 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 60 Q C 2.345 178.261 176.000 -0.139 0.000 0.986 60 Q CA 2.535 58.258 55.803 -0.133 0.000 0.843 60 Q CB -0.071 28.619 28.738 -0.080 0.000 0.904 60 Q HN 0.466 nan 8.270 nan 0.000 0.420 61 A N 0.705 123.439 122.820 -0.142 0.000 1.917 61 A HA -0.284 4.036 4.320 0.000 0.000 0.219 61 A C 1.720 179.214 177.584 -0.149 0.000 1.182 61 A CA 2.084 54.053 52.037 -0.114 0.000 0.633 61 A CB -0.891 18.063 19.000 -0.077 0.000 0.819 61 A HN 0.575 nan 8.150 nan 0.000 0.448 62 N N -0.294 118.256 118.700 -0.251 0.000 2.142 62 N HA -0.058 4.682 4.740 0.000 0.000 0.186 62 N C 1.479 176.830 175.510 -0.266 0.000 1.023 62 N CA 1.436 54.325 53.050 -0.269 0.000 0.852 62 N CB -0.161 38.110 38.487 -0.360 0.000 0.998 62 N HN 0.392 nan 8.380 nan 0.000 0.424 63 I N 1.018 121.422 120.570 -0.278 0.000 2.315 63 I HA -0.180 3.990 4.170 0.000 0.000 0.248 63 I C 1.961 178.029 176.117 -0.081 0.000 1.117 63 I CA 1.231 62.396 61.300 -0.226 0.000 1.404 63 I CB -1.131 36.749 38.000 -0.201 0.000 1.071 63 I HN 0.287 nan 8.210 nan 0.000 0.419 64 Q N 0.172 119.927 119.800 -0.075 0.000 2.084 64 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 64 Q C 2.299 178.289 176.000 -0.017 0.000 0.978 64 Q CA 1.306 57.089 55.803 -0.034 0.000 0.844 64 Q CB -0.209 28.506 28.738 -0.039 0.000 0.898 64 Q HN 0.329 nan 8.270 nan 0.000 0.426 65 L N -0.434 120.768 121.223 -0.034 0.000 2.083 65 L HA -0.188 4.152 4.340 0.000 0.000 0.209 65 L C 2.028 178.888 176.870 -0.016 0.000 1.083 65 L CA 1.674 56.496 54.840 -0.030 0.000 0.752 65 L CB -0.523 41.511 42.059 -0.042 0.000 0.899 65 L HN 0.220 nan 8.230 nan 0.000 0.433 66 Y N -0.654 119.573 120.300 -0.121 0.000 2.200 66 Y HA -0.231 4.319 4.550 0.000 0.000 0.290 66 Y C 2.586 178.455 175.900 -0.052 0.000 1.137 66 Y CA 1.845 59.882 58.100 -0.106 0.000 1.163 66 Y CB -0.127 38.232 38.460 -0.167 0.000 0.988 66 Y HN 0.230 nan 8.280 nan 0.000 0.518 67 S N 0.389 116.202 115.700 0.189 0.000 2.368 67 S HA -0.181 4.289 4.470 0.000 0.000 0.225 67 S C 1.870 176.494 174.600 0.040 0.000 1.030 67 S CA 1.416 59.698 58.200 0.137 0.000 0.999 67 S CB -0.352 62.898 63.200 0.083 0.000 0.844 67 S HN 0.385 nan 8.310 nan 0.000 0.459 68 I N 1.539 122.110 120.570 0.001 0.000 2.252 68 I HA -0.090 4.080 4.170 0.000 0.000 0.245 68 I C 2.538 178.625 176.117 -0.050 0.000 1.102 68 I CA 1.263 62.551 61.300 -0.019 0.000 1.385 68 I CB -0.984 37.002 38.000 -0.022 0.000 1.064 68 I HN 0.281 nan 8.210 nan 0.000 0.414 69 R N 0.605 121.044 120.500 -0.101 0.000 2.075 69 R HA -0.180 4.160 4.340 0.000 0.000 0.232 69 R C 1.761 177.962 176.300 -0.165 0.000 1.126 69 R CA 1.468 57.481 56.100 -0.145 0.000 0.963 69 R CB 0.107 30.281 30.300 -0.211 0.000 0.858 69 R HN 0.111 nan 8.270 nan 0.000 0.435 70 E N 0.232 120.305 120.200 -0.212 0.000 2.472 70 E HA -0.017 4.333 4.350 0.000 0.000 0.196 70 E C -0.657 175.951 176.600 0.014 0.000 1.033 70 E CA 0.275 56.582 56.400 -0.154 0.000 0.886 70 E CB 0.220 29.752 29.700 -0.279 0.000 0.944 70 E HN 0.263 nan 8.360 nan 0.000 0.492 71 D N -0.221 120.203 120.400 0.039 0.000 2.735 71 D HA -0.281 4.359 4.640 0.000 0.000 0.235 71 D C -1.424 175.002 176.300 0.209 0.000 1.175 71 D CA 0.743 54.795 54.000 0.087 0.000 0.683 71 D CB -1.113 39.721 40.800 0.057 0.000 1.008 71 D HN 0.247 nan 8.370 nan 0.000 0.416 72 Y N -0.621 119.710 120.300 0.050 0.000 2.604 72 Y HA 0.343 4.893 4.550 0.000 0.000 0.331 72 Y C -1.232 174.743 175.900 0.124 0.000 1.158 72 Y CA -1.038 57.112 58.100 0.083 0.000 1.056 72 Y CB 1.307 39.824 38.460 0.096 0.000 1.330 72 Y HN 0.022 nan 8.280 nan 0.000 0.457 73 E N 5.008 125.089 120.200 -0.199 0.000 2.113 73 E HA 0.423 4.773 4.350 0.000 0.000 0.273 73 E C -1.159 175.411 176.600 -0.049 0.000 0.924 73 E CA -0.569 55.786 56.400 -0.073 0.000 0.764 73 E CB 0.830 30.476 29.700 -0.090 0.000 1.104 73 E HN 0.684 nan 8.360 nan 0.000 0.406 74 L N 3.152 124.375 121.223 -0.000 0.000 2.483 74 L HA 0.019 4.359 4.340 0.000 0.000 0.276 74 L C 0.827 177.673 176.870 -0.039 0.000 1.213 74 L CA 0.046 54.851 54.840 -0.058 0.000 0.843 74 L CB 0.620 42.491 42.059 -0.314 0.000 1.107 74 L HN 0.625 nan 8.230 nan 0.000 0.487 75 S N 2.078 117.774 115.700 -0.007 0.000 2.584 75 S HA 0.157 4.627 4.470 0.000 0.000 0.270 75 S C -1.844 172.756 174.600 -0.001 0.000 1.346 75 S CA -1.066 57.135 58.200 0.001 0.000 1.018 75 S CB 0.884 64.095 63.200 0.019 0.000 0.899 75 S HN 0.426 nan 8.310 nan 0.000 0.542 76 P HA -0.129 nan 4.420 nan 0.000 0.216 76 P C 1.797 179.120 177.300 0.039 0.000 1.150 76 P CA 0.878 64.043 63.100 0.108 0.000 0.837 76 P CB 0.012 31.835 31.700 0.205 0.000 0.786 77 Q N -0.161 119.664 119.800 0.043 0.000 2.084 77 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 77 Q C 2.024 177.915 176.000 -0.182 0.000 0.978 77 Q CA 2.107 57.831 55.803 -0.132 0.000 0.844 77 Q CB -0.836 27.920 28.738 0.030 0.000 0.898 77 Q HN 0.116 nan 8.270 nan 0.000 0.426 78 A N -0.205 122.559 122.820 -0.094 0.000 1.898 78 A HA -0.106 4.214 4.320 0.000 0.000 0.216 78 A C 2.361 179.889 177.584 -0.094 0.000 1.181 78 A CA 1.550 53.530 52.037 -0.094 0.000 0.620 78 A CB -0.643 18.295 19.000 -0.104 0.000 0.819 78 A HN 0.247 nan 8.150 nan 0.000 0.442 79 V N 0.952 120.805 119.914 -0.103 0.000 2.358 79 V HA -0.236 3.884 4.120 0.000 0.000 0.246 79 V C 3.041 179.134 176.094 -0.003 0.000 1.047 79 V CA 2.358 64.626 62.300 -0.055 0.000 1.035 79 V CB -0.906 30.886 31.823 -0.051 0.000 0.658 79 V HN 0.823 nan 8.190 nan 0.000 0.452 80 S N -0.363 115.247 115.700 -0.149 0.000 2.368 80 S HA -0.214 4.256 4.470 0.000 0.000 0.225 80 S C 2.083 176.594 174.600 -0.147 0.000 1.030 80 S CA 1.823 59.892 58.200 -0.217 0.000 0.999 80 S CB -0.643 62.136 63.200 -0.701 0.000 0.844 80 S HN 0.476 nan 8.310 nan 0.000 0.459 81 S N 1.264 116.869 115.700 -0.157 0.000 2.382 81 S HA 0.006 4.476 4.470 0.000 0.000 0.228 81 S C 1.349 175.946 174.600 -0.005 0.000 1.027 81 S CA 1.346 59.498 58.200 -0.080 0.000 0.991 81 S CB -0.657 62.504 63.200 -0.065 0.000 0.823 81 S HN 0.649 nan 8.310 nan 0.000 0.469 82 F N 2.096 121.990 119.950 -0.094 0.000 2.134 82 F HA -0.109 4.418 4.527 0.000 0.000 0.299 82 F C 2.051 177.840 175.800 -0.018 0.000 1.097 82 F CA 1.041 59.004 58.000 -0.063 0.000 1.264 82 F CB -0.348 38.590 39.000 -0.103 0.000 1.001 82 F HN -0.040 nan 8.300 nan 0.000 0.479 83 V N 1.153 121.059 119.914 -0.013 0.000 2.427 83 V HA -0.243 3.877 4.120 0.000 0.000 0.248 83 V C 2.617 178.706 176.094 -0.008 0.000 1.051 83 V CA 2.096 64.385 62.300 -0.018 0.000 1.048 83 V CB -0.737 31.168 31.823 0.136 0.000 0.666 83 V HN 0.335 nan 8.190 nan 0.000 0.456 84 R N -0.165 120.319 120.500 -0.028 0.000 2.073 84 R HA -0.241 4.099 4.340 0.000 0.000 0.234 84 R C 2.442 178.711 176.300 -0.052 0.000 1.134 84 R CA 2.219 58.303 56.100 -0.026 0.000 0.952 84 R CB -0.316 29.962 30.300 -0.037 0.000 0.850 84 R HN 0.592 nan 8.270 nan 0.000 0.433 85 Q N -0.025 119.717 119.800 -0.097 0.000 2.135 85 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 85 Q C 1.726 177.668 176.000 -0.097 0.000 0.981 85 Q CA 1.632 57.375 55.803 -0.099 0.000 0.856 85 Q CB 0.121 28.790 28.738 -0.116 0.000 0.902 85 Q HN 0.322 nan 8.270 nan 0.000 0.425 86 E N 0.369 120.477 120.200 -0.155 0.000 2.051 86 E HA -0.173 4.177 4.350 0.000 0.000 0.192 86 E C 2.127 178.796 176.600 0.114 0.000 0.991 86 E CA 0.954 57.344 56.400 -0.017 0.000 0.799 86 E CB -0.244 29.462 29.700 0.010 0.000 0.748 86 E HN 0.442 nan 8.360 nan 0.000 0.449 87 L N 0.433 121.710 121.223 0.090 0.000 2.056 87 L HA -0.141 4.199 4.340 0.000 0.000 0.207 87 L C 2.569 179.436 176.870 -0.006 0.000 1.078 87 L CA 1.103 55.955 54.840 0.021 0.000 0.749 87 L CB -0.548 41.475 42.059 -0.061 0.000 0.901 87 L HN 0.058 nan 8.230 nan 0.000 0.433 88 A N -0.070 122.735 122.820 -0.025 0.000 1.940 88 A HA -0.186 4.134 4.320 0.000 0.000 0.219 88 A C 1.383 178.954 177.584 -0.022 0.000 1.176 88 A CA 1.127 53.141 52.037 -0.039 0.000 0.631 88 A CB -0.467 18.509 19.000 -0.041 0.000 0.814 88 A HN 0.286 nan 8.150 nan 0.000 0.446 89 K N 0.177 120.576 120.400 -0.001 0.000 2.021 89 K HA 0.189 4.509 4.320 0.000 0.000 0.238 89 K C 0.040 176.645 176.600 0.008 0.000 1.149 89 K CA 0.074 56.365 56.287 0.006 0.000 1.105 89 K CB -0.241 32.273 32.500 0.023 0.000 1.246 89 K HN 0.411 nan 8.250 nan 0.000 0.307 90 R N -0.605 119.879 120.500 -0.027 0.000 3.946 90 R HA -0.218 4.122 4.340 0.000 0.000 0.329 90 R C 0.359 176.642 176.300 -0.029 0.000 1.209 90 R CA 1.053 57.138 56.100 -0.025 0.000 0.909 90 R CB -2.061 28.224 30.300 -0.024 0.000 1.355 90 R HN 0.700 nan 8.270 nan 0.000 0.539 91 S N -1.061 114.616 115.700 -0.038 0.000 2.713 91 S HA 0.356 4.826 4.470 0.000 0.000 0.277 91 S C 1.145 175.711 174.600 -0.058 0.000 1.168 91 S CA -0.520 57.648 58.200 -0.053 0.000 0.994 91 S CB 1.955 65.109 63.200 -0.077 0.000 1.054 91 S HN 0.330 nan 8.310 nan 0.000 0.555 92 R N 0.366 120.827 120.500 -0.067 0.000 2.080 92 R HA -0.010 4.330 4.340 0.000 0.000 0.236 92 R C 0.887 177.144 176.300 -0.072 0.000 1.137 92 R CA 1.351 57.414 56.100 -0.062 0.000 0.943 92 R CB -0.080 30.183 30.300 -0.063 0.000 0.846 92 R HN 0.714 nan 8.270 nan 0.000 0.431 93 R N 0.915 121.350 120.500 -0.108 0.000 2.487 93 R HA 0.325 4.665 4.340 0.000 0.000 0.288 93 R C -2.580 173.616 176.300 -0.174 0.000 1.394 93 R CA -1.977 54.051 56.100 -0.119 0.000 1.155 93 R CB 1.499 31.724 30.300 -0.125 0.000 1.156 93 R HN 0.087 nan 8.270 nan 0.000 0.553 94 P HA -0.030 nan 4.420 nan 0.000 0.269 94 P C -1.073 176.171 177.300 -0.094 0.000 1.215 94 P CA 0.027 63.072 63.100 -0.092 0.000 0.780 94 P CB 0.390 32.101 31.700 0.017 0.000 0.898 95 Y N 0.740 121.001 120.300 -0.064 0.000 2.377 95 Y HA 0.124 4.674 4.550 0.000 0.000 0.330 95 Y C 1.203 177.031 175.900 -0.120 0.000 1.108 95 Y CA 0.575 58.602 58.100 -0.122 0.000 1.308 95 Y CB 0.401 38.710 38.460 -0.252 0.000 1.216 95 Y HN 0.284 nan 8.280 nan 0.000 0.518 96 Q N 3.256 123.068 119.800 0.020 0.000 2.771 96 Q HA 0.451 4.791 4.340 0.000 0.000 0.239 96 Q C -1.318 174.594 176.000 -0.146 0.000 1.231 96 Q CA -0.360 55.358 55.803 -0.142 0.000 1.056 96 Q CB 0.679 29.279 28.738 -0.230 0.000 1.284 96 Q HN 0.375 nan 8.270 nan 0.000 0.558 97 V N 1.754 121.585 119.914 -0.138 0.000 2.760 97 V HA 0.410 4.530 4.120 0.000 0.000 0.309 97 V C -0.529 175.472 176.094 -0.155 0.000 1.077 97 V CA -1.060 61.142 62.300 -0.165 0.000 0.910 97 V CB 2.279 33.928 31.823 -0.290 0.000 1.008 97 V HN 0.576 nan 8.190 nan 0.000 0.424 98 N N 2.385 120.980 118.700 -0.175 0.000 2.361 98 N HA 0.781 5.521 4.740 0.000 0.000 0.302 98 N C -0.759 174.600 175.510 -0.251 0.000 1.074 98 N CA -0.304 52.503 53.050 -0.405 0.000 0.850 98 N CB 2.694 40.659 38.487 -0.871 0.000 1.228 98 N HN 0.664 nan 8.380 nan 0.000 0.491 99 V N -1.019 118.844 119.914 -0.085 0.000 3.078 99 V HA 0.671 4.791 4.120 0.000 0.000 0.311 99 V C -0.986 175.321 176.094 0.354 0.000 1.138 99 V CA -0.923 61.498 62.300 0.202 0.000 1.007 99 V CB 2.234 34.218 31.823 0.268 0.000 1.045 99 V HN 0.424 nan 8.190 nan 0.000 0.432 100 L N 3.111 124.502 121.223 0.279 0.000 2.356 100 L HA 0.647 4.987 4.340 0.000 0.000 0.277 100 L C -0.995 175.990 176.870 0.191 0.000 0.996 100 L CA -0.484 54.486 54.840 0.217 0.000 0.822 100 L CB 2.017 44.161 42.059 0.143 0.000 1.256 100 L HN 0.605 nan 8.230 nan 0.000 0.413 101 I N 2.403 123.098 120.570 0.208 0.000 2.382 101 I HA 0.469 4.639 4.170 0.000 0.000 0.286 101 I C 0.301 176.535 176.117 0.196 0.000 1.002 101 I CA -0.327 61.099 61.300 0.209 0.000 1.135 101 I CB 1.937 40.080 38.000 0.238 0.000 1.288 101 I HN 0.610 nan 8.210 nan 0.000 0.448 102 G N 3.869 112.754 108.800 0.141 0.000 2.478 102 G HA2 0.734 4.694 3.960 0.000 0.000 0.317 102 G HA3 0.734 4.694 3.960 0.000 0.000 0.317 102 G C -0.591 174.386 174.900 0.128 0.000 1.259 102 G CA -0.597 44.569 45.100 0.110 0.000 0.933 102 G HN 0.777 nan 8.290 nan 0.000 0.478 103 G N -0.244 108.636 108.800 0.133 0.000 2.694 103 G HA2 0.523 4.483 3.960 0.000 0.000 0.290 103 G HA3 0.523 4.483 3.960 0.000 0.000 0.290 103 G C -2.122 172.874 174.900 0.159 0.000 1.386 103 G CA -0.798 44.397 45.100 0.158 0.000 0.872 103 G HN 0.585 nan 8.290 nan 0.000 0.475 104 Y N 1.259 121.614 120.300 0.092 0.000 2.388 104 Y HA 0.359 4.909 4.550 0.000 0.000 0.328 104 Y C 0.714 176.614 175.900 0.001 0.000 0.963 104 Y CA -0.688 57.444 58.100 0.053 0.000 1.240 104 Y CB 1.592 40.099 38.460 0.078 0.000 1.118 104 Y HN 0.651 nan 8.280 nan 0.000 0.484 105 D N 2.418 122.566 120.400 -0.421 0.000 2.119 105 D HA -0.112 4.528 4.640 0.000 0.000 0.231 105 D C 0.041 176.151 176.300 -0.316 0.000 0.999 105 D CA 1.233 55.071 54.000 -0.271 0.000 0.915 105 D CB 0.253 40.932 40.800 -0.201 0.000 1.017 105 D HN 0.561 nan 8.370 nan 0.000 0.437 106 N N 1.034 119.636 118.700 -0.162 0.000 2.994 106 N HA 0.118 4.858 4.740 0.000 0.000 0.306 106 N C -0.819 174.551 175.510 -0.233 0.000 1.348 106 N CA 0.164 53.142 53.050 -0.121 0.000 1.109 106 N CB 0.615 39.141 38.487 0.065 0.000 1.415 106 N HN 0.254 nan 8.380 nan 0.000 0.529 107 K N 0.621 120.681 120.400 -0.567 0.000 2.527 107 K HA 0.419 4.739 4.320 0.000 0.000 0.260 107 K C -2.811 173.476 176.600 -0.523 0.000 0.937 107 K CA -1.501 54.561 56.287 -0.374 0.000 0.826 107 K CB 3.113 35.508 32.500 -0.174 0.000 1.359 107 K HN -0.038 nan 8.250 nan 0.000 0.434 108 P HA 0.213 nan 4.420 nan 0.000 0.281 108 P C -1.213 176.033 177.300 -0.090 0.000 1.249 108 P CA -0.272 62.791 63.100 -0.062 0.000 0.810 108 P CB 1.115 32.893 31.700 0.130 0.000 1.008 109 E N 0.674 120.826 120.200 -0.080 0.000 2.308 109 E HA 0.479 4.829 4.350 0.000 0.000 0.275 109 E C -1.379 175.096 176.600 -0.208 0.000 0.890 109 E CA -0.870 55.416 56.400 -0.189 0.000 0.754 109 E CB 2.042 31.627 29.700 -0.193 0.000 1.207 109 E HN 0.234 nan 8.360 nan 0.000 0.426 110 L N 3.118 124.132 121.223 -0.348 0.000 2.356 110 L HA 0.495 4.835 4.340 0.000 0.000 0.277 110 L C -1.990 174.633 176.870 -0.411 0.000 0.996 110 L CA -0.504 54.194 54.840 -0.238 0.000 0.822 110 L CB 0.768 42.755 42.059 -0.120 0.000 1.256 110 L HN 0.442 nan 8.230 nan 0.000 0.413 111 Y N 3.238 123.551 120.300 0.021 0.000 2.350 111 Y HA 0.544 5.094 4.550 0.000 0.000 0.338 111 Y C -0.149 175.777 175.900 0.042 0.000 0.961 111 Y CA -0.411 57.702 58.100 0.022 0.000 1.100 111 Y CB 1.846 40.328 38.460 0.037 0.000 1.179 111 Y HN 0.553 nan 8.280 nan 0.000 0.454 112 Q N 4.055 123.957 119.800 0.171 0.000 2.307 112 Q HA 0.727 5.067 4.340 0.000 0.000 0.262 112 Q C -1.568 174.546 176.000 0.190 0.000 0.961 112 Q CA -0.543 55.338 55.803 0.130 0.000 0.882 112 Q CB 1.076 29.796 28.738 -0.030 0.000 1.264 112 Q HN 0.749 nan 8.270 nan 0.000 0.446 113 I N 3.778 124.523 120.570 0.292 0.000 2.512 113 I HA 0.231 4.401 4.170 0.000 0.000 0.287 113 I C -0.764 175.481 176.117 0.214 0.000 1.069 113 I CA -1.015 60.408 61.300 0.206 0.000 1.056 113 I CB 1.770 39.855 38.000 0.142 0.000 1.229 113 I HN 0.669 nan 8.210 nan 0.000 0.429 114 D N 4.532 125.027 120.400 0.160 0.000 2.423 114 D HA 0.053 4.693 4.640 0.000 0.000 0.255 114 D C 0.944 177.234 176.300 -0.016 0.000 1.174 114 D CA -0.444 53.607 54.000 0.086 0.000 1.008 114 D CB 0.468 41.349 40.800 0.133 0.000 1.101 114 D HN 0.646 nan 8.370 nan 0.000 0.516 115 Y N -1.312 118.911 120.300 -0.127 0.000 2.465 115 Y HA -0.005 4.545 4.550 0.000 0.000 0.289 115 Y C 1.461 177.305 175.900 -0.095 0.000 1.150 115 Y CA 0.733 58.744 58.100 -0.148 0.000 1.293 115 Y CB -0.451 37.925 38.460 -0.141 0.000 0.977 115 Y HN 0.211 nan 8.280 nan 0.000 0.556 116 L N 0.709 121.504 121.223 -0.713 0.000 2.492 116 L HA 0.245 4.585 4.340 0.000 0.000 0.223 116 L C 1.652 178.377 176.870 -0.241 0.000 1.132 116 L CA 0.754 55.272 54.840 -0.538 0.000 0.850 116 L CB -0.434 41.304 42.059 -0.535 0.000 0.966 116 L HN 0.622 nan 8.230 nan 0.000 0.454 117 G N 0.203 108.904 108.800 -0.166 0.000 2.131 117 G HA2 -0.210 3.750 3.960 0.000 0.000 0.201 117 G HA3 -0.210 3.750 3.960 0.000 0.000 0.201 117 G C 0.144 175.006 174.900 -0.064 0.000 1.000 117 G CA -0.068 44.980 45.100 -0.087 0.000 0.680 117 G HN 0.212 nan 8.290 nan 0.000 0.514 118 T N 1.079 115.595 114.554 -0.064 0.000 2.723 118 T HA 0.495 4.845 4.350 0.000 0.000 0.297 118 T C 0.231 174.938 174.700 0.013 0.000 0.925 118 T CA 0.160 62.241 62.100 -0.032 0.000 1.030 118 T CB 1.692 70.537 68.868 -0.038 0.000 0.905 118 T HN 0.481 nan 8.240 nan 0.000 0.502 119 K N 2.541 122.950 120.400 0.015 0.000 2.208 119 K HA 0.789 5.109 4.320 0.000 0.000 0.247 119 K C -1.467 175.164 176.600 0.053 0.000 0.953 119 K CA -0.809 55.507 56.287 0.049 0.000 0.837 119 K CB 1.721 34.241 32.500 0.033 0.000 1.131 119 K HN 0.382 nan 8.250 nan 0.000 0.431 120 V N 2.095 122.063 119.914 0.090 0.000 3.000 120 V HA 0.226 4.346 4.120 0.000 0.000 0.300 120 V C -1.643 174.501 176.094 0.085 0.000 1.251 120 V CA -0.725 61.609 62.300 0.056 0.000 0.972 120 V CB 2.091 33.903 31.823 -0.018 0.000 1.065 120 V HN 0.930 nan 8.190 nan 0.000 0.431 121 E N 4.846 125.069 120.200 0.038 0.000 2.197 121 E HA 0.673 5.023 4.350 0.000 0.000 0.281 121 E C -1.608 174.885 176.600 -0.178 0.000 0.995 121 E CA -0.358 55.975 56.400 -0.110 0.000 0.808 121 E CB 1.474 31.088 29.700 -0.142 0.000 1.093 121 E HN 0.600 nan 8.360 nan 0.000 0.394 122 L N 4.027 125.108 121.223 -0.238 0.000 2.409 122 L HA 0.370 4.710 4.340 0.000 0.000 0.255 122 L C -2.077 174.609 176.870 -0.306 0.000 1.027 122 L CA -2.020 52.646 54.840 -0.289 0.000 0.834 122 L CB 2.061 43.932 42.059 -0.314 0.000 1.426 122 L HN 0.348 nan 8.230 nan 0.000 0.411 123 P HA -0.033 nan 4.420 nan 0.000 0.218 123 P C -1.324 175.793 177.300 -0.305 0.000 1.152 123 P CA 1.126 63.985 63.100 -0.401 0.000 0.826 123 P CB 0.175 31.468 31.700 -0.678 0.000 0.790 124 Y N -4.206 115.923 120.300 -0.285 0.000 2.558 124 Y HA 0.775 5.325 4.550 0.000 0.000 0.333 124 Y C -0.316 175.585 175.900 0.002 0.000 1.125 124 Y CA -1.601 56.410 58.100 -0.148 0.000 1.039 124 Y CB 0.639 38.998 38.460 -0.169 0.000 1.331 124 Y HN -0.110 nan 8.280 nan 0.000 0.456 125 G N 0.092 108.995 108.800 0.173 0.000 2.682 125 G HA2 0.906 4.866 3.960 0.000 0.000 0.290 125 G HA3 0.906 4.866 3.960 0.000 0.000 0.290 125 G C -1.968 172.936 174.900 0.007 0.000 1.425 125 G CA -0.581 44.625 45.100 0.177 0.000 0.807 125 G HN 1.396 nan 8.290 nan 0.000 0.482 126 A N -0.266 122.491 122.820 -0.105 0.000 2.610 126 A HA 0.841 5.161 4.320 0.000 0.000 0.291 126 A C -1.689 175.731 177.584 -0.274 0.000 1.086 126 A CA -0.668 51.220 52.037 -0.248 0.000 0.677 126 A CB 1.638 20.358 19.000 -0.467 0.000 1.278 126 A HN 0.781 nan 8.150 nan 0.000 0.414 127 H N -0.559 118.485 119.070 -0.043 0.000 2.690 127 H HA 0.676 5.232 4.556 0.000 0.000 0.368 127 H C 0.759 176.064 175.328 -0.038 0.000 1.150 127 H CA 0.572 56.613 56.048 -0.012 0.000 1.174 127 H CB 1.739 31.505 29.762 0.007 0.000 1.684 127 H HN 1.950 nan 8.280 nan 0.000 0.538 128 G N 1.009 109.871 108.800 0.104 0.000 2.512 128 G HA2 -0.331 3.629 3.960 0.000 0.000 0.240 128 G HA3 -0.331 3.629 3.960 0.000 0.000 0.240 128 G C 0.071 174.951 174.900 -0.033 0.000 1.246 128 G CA 0.437 45.498 45.100 -0.066 0.000 0.919 128 G HN 0.568 nan 8.290 nan 0.000 0.577 129 Y N 1.743 122.173 120.300 0.216 0.000 2.546 129 Y HA 0.200 4.750 4.550 0.000 0.000 0.287 129 Y C 3.146 179.208 175.900 0.271 0.000 1.158 129 Y CA 1.324 59.619 58.100 0.326 0.000 1.307 129 Y CB -0.143 38.428 38.460 0.186 0.000 1.036 129 Y HN 0.390 nan 8.280 nan 0.000 0.532 130 S N 0.066 115.919 115.700 0.255 0.000 2.359 130 S HA -0.255 4.215 4.470 0.000 0.000 0.223 130 S C 2.526 177.106 174.600 -0.033 0.000 1.039 130 S CA 1.552 59.832 58.200 0.132 0.000 1.042 130 S CB -1.047 62.124 63.200 -0.048 0.000 0.915 130 S HN 0.669 nan 8.310 nan 0.000 0.439 131 G N 0.580 109.198 108.800 -0.303 0.000 2.475 131 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 131 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 131 G C 1.090 175.784 174.900 -0.344 0.000 1.125 131 G CA 0.742 45.323 45.100 -0.866 0.000 0.755 131 G HN 0.469 nan 8.290 nan 0.000 0.565 132 F N -0.396 119.494 119.950 -0.099 0.000 2.250 132 F HA -0.014 4.513 4.527 0.000 0.000 0.301 132 F C 2.161 177.827 175.800 -0.224 0.000 1.077 132 F CA 1.104 59.008 58.000 -0.161 0.000 1.348 132 F CB -0.144 38.663 39.000 -0.321 0.000 1.040 132 F HN 0.230 nan 8.300 nan 0.000 0.509 133 Y N -1.993 118.408 120.300 0.168 0.000 2.559 133 Y HA 0.013 4.563 4.550 0.000 0.000 0.279 133 Y C 2.545 178.474 175.900 0.047 0.000 1.117 133 Y CA 0.884 59.048 58.100 0.108 0.000 1.263 133 Y CB -1.008 37.504 38.460 0.086 0.000 1.230 133 Y HN -0.029 nan 8.280 nan 0.000 0.528 134 T N -2.662 111.966 114.554 0.124 0.000 3.009 134 T HA -0.071 4.279 4.350 0.000 0.000 0.258 134 T C 1.571 176.292 174.700 0.035 0.000 1.063 134 T CA 0.582 62.691 62.100 0.015 0.000 1.139 134 T CB -0.734 68.072 68.868 -0.103 0.000 0.890 134 T HN 0.035 nan 8.240 nan 0.000 0.471 135 F N 3.288 123.280 119.950 0.070 0.000 2.236 135 F HA -0.054 4.473 4.527 0.000 0.000 0.302 135 F C 2.927 178.772 175.800 0.075 0.000 1.073 135 F CA 0.689 58.736 58.000 0.077 0.000 1.336 135 F CB -0.856 38.159 39.000 0.026 0.000 1.040 135 F HN 0.421 nan 8.300 nan 0.000 0.507 136 S N -0.406 115.439 115.700 0.242 0.000 2.377 136 S HA -0.088 4.382 4.470 0.000 0.000 0.223 136 S C 2.110 176.802 174.600 0.153 0.000 1.030 136 S CA 0.620 58.918 58.200 0.164 0.000 0.970 136 S CB -0.922 62.351 63.200 0.122 0.000 0.830 136 S HN 0.367 nan 8.310 nan 0.000 0.473 137 L N 0.931 122.252 121.223 0.165 0.000 2.012 137 L HA -0.070 4.270 4.340 0.000 0.000 0.210 137 L C 2.665 179.668 176.870 0.222 0.000 1.073 137 L CA 1.382 56.362 54.840 0.234 0.000 0.748 137 L CB -0.651 41.520 42.059 0.188 0.000 0.891 137 L HN 0.334 nan 8.230 nan 0.000 0.431 138 L N -0.835 120.408 121.223 0.033 0.000 2.027 138 L HA -0.218 4.122 4.340 0.000 0.000 0.206 138 L C 2.248 179.020 176.870 -0.164 0.000 1.074 138 L CA 1.029 55.706 54.840 -0.272 0.000 0.745 138 L CB -0.746 40.794 42.059 -0.864 0.000 0.898 138 L HN 0.252 nan 8.230 nan 0.000 0.433 139 D N -0.997 119.444 120.400 0.068 0.000 2.190 139 D HA -0.231 4.409 4.640 0.000 0.000 0.200 139 D C 1.928 178.336 176.300 0.180 0.000 0.992 139 D CA 1.437 55.563 54.000 0.211 0.000 0.854 139 D CB -0.068 40.848 40.800 0.193 0.000 0.936 139 D HN 0.383 nan 8.370 nan 0.000 0.462 140 H N 0.062 119.130 119.070 -0.003 0.000 2.266 140 H HA -0.008 4.548 4.556 0.000 0.000 0.309 140 H C 1.182 176.405 175.328 -0.174 0.000 1.054 140 H CA 1.682 57.644 56.048 -0.143 0.000 1.328 140 H CB -0.388 29.189 29.762 -0.307 0.000 1.407 140 H HN 0.187 nan 8.280 nan 0.000 0.508 141 H N -1.597 117.472 119.070 -0.002 0.000 2.547 141 H HA 0.080 4.636 4.556 0.000 0.000 0.274 141 H C -0.520 174.792 175.328 -0.026 0.000 1.024 141 H CA 0.033 56.030 56.048 -0.085 0.000 1.155 141 H CB -0.484 29.260 29.762 -0.031 0.000 1.344 141 H HN 0.282 nan 8.280 nan 0.000 0.598 142 Y N 1.878 122.170 120.300 -0.013 0.000 2.304 142 Y HA 0.394 4.944 4.550 0.000 0.000 0.328 142 Y C -0.357 175.566 175.900 0.038 0.000 1.123 142 Y CA -1.029 57.068 58.100 -0.006 0.000 1.218 142 Y CB 0.565 38.992 38.460 -0.055 0.000 1.207 142 Y HN -0.032 nan 8.280 nan 0.000 0.495 143 R N 6.246 126.169 120.500 -0.961 0.000 2.564 143 R HA 0.252 4.593 4.340 0.000 0.000 0.284 143 R C -2.390 173.390 176.300 -0.866 0.000 1.031 143 R CA -2.314 53.391 56.100 -0.659 0.000 0.904 143 R CB 1.407 31.528 30.300 -0.299 0.000 1.199 143 R HN 0.449 nan 8.270 nan 0.000 0.443 144 P HA -0.144 nan 4.420 nan 0.000 0.221 144 P C 0.411 177.657 177.300 -0.091 0.000 1.145 144 P CA 1.270 64.291 63.100 -0.131 0.000 0.795 144 P CB 0.323 32.031 31.700 0.013 0.000 0.775 145 D N -2.857 117.471 120.400 -0.120 0.000 2.368 145 D HA 0.032 4.672 4.640 0.000 0.000 0.218 145 D C 0.516 176.776 176.300 -0.068 0.000 1.112 145 D CA -0.106 53.856 54.000 -0.064 0.000 0.834 145 D CB -0.881 39.891 40.800 -0.046 0.000 0.953 145 D HN 0.107 nan 8.370 nan 0.000 0.505 146 M N 1.238 120.768 119.600 -0.117 0.000 2.252 146 M HA 0.061 4.541 4.480 0.000 0.000 0.329 146 M C 0.865 177.152 176.300 -0.022 0.000 1.101 146 M CA 0.455 55.706 55.300 -0.081 0.000 1.117 146 M CB 0.613 33.146 32.600 -0.112 0.000 1.563 146 M HN 0.069 nan 8.290 nan 0.000 0.445 147 T N -1.417 113.132 114.554 -0.009 0.000 2.874 147 T HA 0.191 4.541 4.350 0.000 0.000 0.281 147 T C 1.009 175.725 174.700 0.026 0.000 0.994 147 T CA -0.807 61.299 62.100 0.010 0.000 1.015 147 T CB 1.052 69.923 68.868 0.005 0.000 1.028 147 T HN 0.678 nan 8.240 nan 0.000 0.523 148 T N 0.432 115.006 114.554 0.034 0.000 2.849 148 T HA -0.097 4.253 4.350 0.000 0.000 0.270 148 T C 1.739 176.467 174.700 0.046 0.000 1.066 148 T CA 1.756 63.883 62.100 0.046 0.000 1.130 148 T CB -0.385 68.507 68.868 0.040 0.000 0.864 148 T HN 0.817 nan 8.240 nan 0.000 0.481 149 E N 1.378 121.597 120.200 0.031 0.000 2.107 149 E HA -0.080 4.270 4.350 0.000 0.000 0.191 149 E C 2.055 178.671 176.600 0.027 0.000 0.982 149 E CA 1.180 57.597 56.400 0.029 0.000 0.809 149 E CB -0.096 29.612 29.700 0.013 0.000 0.756 149 E HN 0.569 nan 8.360 nan 0.000 0.459 150 E N -0.629 119.582 120.200 0.018 0.000 2.152 150 E HA -0.058 4.292 4.350 0.000 0.000 0.192 150 E C 2.040 178.659 176.600 0.032 0.000 0.983 150 E CA 0.740 57.146 56.400 0.010 0.000 0.818 150 E CB -0.214 29.480 29.700 -0.009 0.000 0.758 150 E HN 0.395 nan 8.360 nan 0.000 0.467 151 G N 1.843 110.675 108.800 0.052 0.000 2.433 151 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 151 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 151 G C 1.598 176.558 174.900 0.101 0.000 1.186 151 G CA 0.492 45.643 45.100 0.084 0.000 0.779 151 G HN 0.090 nan 8.290 nan 0.000 0.543 152 L N 0.518 121.809 121.223 0.114 0.000 2.191 152 L HA -0.058 4.282 4.340 0.000 0.000 0.212 152 L C 2.264 179.243 176.870 0.181 0.000 1.103 152 L CA 0.925 55.883 54.840 0.196 0.000 0.769 152 L CB -0.277 41.903 42.059 0.200 0.000 0.908 152 L HN 0.110 nan 8.230 nan 0.000 0.438 153 D N -0.346 120.100 120.400 0.078 0.000 2.162 153 D HA -0.117 4.523 4.640 0.000 0.000 0.203 153 D C 2.035 178.348 176.300 0.022 0.000 0.967 153 D CA 0.707 54.719 54.000 0.021 0.000 0.840 153 D CB 0.009 40.800 40.800 -0.015 0.000 0.972 153 D HN 0.105 nan 8.370 nan 0.000 0.482 154 L N 0.633 121.876 121.223 0.033 0.000 2.056 154 L HA -0.039 4.301 4.340 0.000 0.000 0.207 154 L C 2.034 178.937 176.870 0.055 0.000 1.078 154 L CA 1.301 56.151 54.840 0.016 0.000 0.749 154 L CB -0.565 41.520 42.059 0.045 0.000 0.901 154 L HN 0.017 nan 8.230 nan 0.000 0.433 155 L N -0.610 120.682 121.223 0.115 0.000 2.027 155 L HA -0.241 4.099 4.340 0.000 0.000 0.206 155 L C 2.628 179.646 176.870 0.247 0.000 1.074 155 L CA 1.574 56.499 54.840 0.142 0.000 0.745 155 L CB -0.570 41.565 42.059 0.127 0.000 0.898 155 L HN 0.321 nan 8.230 nan 0.000 0.433 156 K N 0.201 120.815 120.400 0.357 0.000 2.113 156 K HA -0.261 4.059 4.320 0.000 0.000 0.208 156 K C 2.153 178.824 176.600 0.118 0.000 1.047 156 K CA 1.521 57.971 56.287 0.272 0.000 0.928 156 K CB -0.088 32.385 32.500 -0.045 0.000 0.716 156 K HN 0.077 nan 8.250 nan 0.000 0.446 157 L N 1.057 122.312 121.223 0.053 0.000 2.056 157 L HA -0.180 4.160 4.340 0.000 0.000 0.207 157 L C 2.218 179.114 176.870 0.042 0.000 1.078 157 L CA 1.597 56.441 54.840 0.006 0.000 0.749 157 L CB -0.706 41.307 42.059 -0.075 0.000 0.901 157 L HN 0.296 nan 8.230 nan 0.000 0.433 158 C N -1.733 117.602 119.300 0.058 0.000 2.436 158 C HA -0.148 4.312 4.460 0.000 0.000 0.277 158 C C 2.719 177.754 174.990 0.075 0.000 1.241 158 C CA 1.001 60.052 59.018 0.055 0.000 1.721 158 C CB -0.854 26.903 27.740 0.029 0.000 2.043 158 C HN 0.457 nan 8.230 nan 0.000 0.472 159 V N 0.635 120.623 119.914 0.124 0.000 2.469 159 V HA -0.274 3.846 4.120 0.000 0.000 0.251 159 V C 2.387 178.590 176.094 0.183 0.000 1.064 159 V CA 1.865 64.282 62.300 0.195 0.000 1.066 159 V CB -0.854 31.150 31.823 0.303 0.000 0.667 159 V HN 0.651 nan 8.190 nan 0.000 0.461 160 Q N -0.356 119.513 119.800 0.115 0.000 2.083 160 Q HA -0.224 4.116 4.340 0.000 0.000 0.198 160 Q C 2.352 178.377 176.000 0.041 0.000 0.969 160 Q CA 1.552 57.393 55.803 0.064 0.000 0.838 160 Q CB -0.174 28.583 28.738 0.032 0.000 0.900 160 Q HN 0.611 nan 8.270 nan 0.000 0.436 161 E N 1.286 121.510 120.200 0.039 0.000 2.110 161 E HA -0.156 4.194 4.350 0.000 0.000 0.193 161 E C 1.755 178.322 176.600 -0.055 0.000 0.988 161 E CA 1.067 57.477 56.400 0.016 0.000 0.804 161 E CB -0.235 29.497 29.700 0.055 0.000 0.745 161 E HN 0.294 nan 8.360 nan 0.000 0.458 162 L N 0.261 121.465 121.223 -0.032 0.000 2.056 162 L HA -0.135 4.205 4.340 0.000 0.000 0.207 162 L C 2.389 179.284 176.870 0.042 0.000 1.078 162 L CA 1.612 56.400 54.840 -0.087 0.000 0.749 162 L CB -0.423 41.661 42.059 0.041 0.000 0.901 162 L HN 0.209 nan 8.230 nan 0.000 0.433 163 E N -0.160 120.100 120.200 0.099 0.000 2.268 163 E HA -0.230 4.120 4.350 0.000 0.000 0.195 163 E C 2.023 178.593 176.600 -0.050 0.000 0.995 163 E CA 0.754 57.146 56.400 -0.013 0.000 0.836 163 E CB 0.112 29.772 29.700 -0.067 0.000 0.763 163 E HN 0.365 nan 8.360 nan 0.000 0.491 164 K N 0.605 120.977 120.400 -0.045 0.000 2.021 164 K HA -0.035 4.285 4.320 0.000 0.000 0.205 164 K C 2.000 178.565 176.600 -0.058 0.000 1.047 164 K CA 0.683 56.944 56.287 -0.044 0.000 0.943 164 K CB 0.333 32.820 32.500 -0.022 0.000 0.725 164 K HN -0.108 nan 8.250 nan 0.000 0.439 165 R N -0.087 120.347 120.500 -0.109 0.000 2.223 165 R HA 0.196 4.536 4.340 0.000 0.000 0.198 165 R C 0.854 177.056 176.300 -0.163 0.000 0.984 165 R CA 0.185 56.221 56.100 -0.107 0.000 1.018 165 R CB -0.051 30.224 30.300 -0.041 0.000 0.945 165 R HN 0.291 nan 8.270 nan 0.000 0.479 166 M N 1.730 121.147 119.600 -0.304 0.000 2.233 166 M HA 0.092 4.572 4.480 0.000 0.000 0.350 166 M C -1.269 175.019 176.300 -0.021 0.000 1.176 166 M CA -1.384 53.814 55.300 -0.170 0.000 1.150 166 M CB 1.055 33.567 32.600 -0.147 0.000 1.530 166 M HN -0.210 nan 8.290 nan 0.000 0.459 167 P HA 0.000 nan 4.420 nan 0.000 0.219 167 P C -0.035 177.281 177.300 0.027 0.000 1.150 167 P CA 1.072 64.180 63.100 0.014 0.000 0.814 167 P CB 0.242 31.946 31.700 0.006 0.000 0.787 168 M N 0.083 119.723 119.600 0.066 0.000 2.274 168 M HA 0.120 4.600 4.480 0.000 0.000 0.344 168 M C 0.072 176.425 176.300 0.088 0.000 1.161 168 M CA -0.190 55.161 55.300 0.086 0.000 1.126 168 M CB 0.488 33.164 32.600 0.127 0.000 1.522 168 M HN -0.161 nan 8.290 nan 0.000 0.461 169 D N 3.409 123.824 120.400 0.026 0.000 2.441 169 D HA 0.142 4.782 4.640 0.000 0.000 0.221 169 D C 0.140 176.425 176.300 -0.025 0.000 1.156 169 D CA -0.327 53.626 54.000 -0.080 0.000 0.896 169 D CB 0.127 40.881 40.800 -0.076 0.000 1.028 169 D HN 0.439 nan 8.370 nan 0.000 0.509 170 F N 1.754 121.702 119.950 -0.003 0.000 2.731 170 F HA 0.288 4.815 4.527 0.000 0.000 0.304 170 F C 0.934 176.735 175.800 0.001 0.000 1.133 170 F CA -0.832 57.169 58.000 0.002 0.000 1.380 170 F CB -0.090 38.912 39.000 0.003 0.000 1.079 170 F HN -0.007 nan 8.300 nan 0.000 0.550 171 K N 1.183 121.470 120.400 -0.189 0.000 3.077 171 K HA -0.167 4.153 4.320 0.000 0.000 0.264 171 K C 0.791 177.357 176.600 -0.057 0.000 1.008 171 K CA 0.820 57.036 56.287 -0.118 0.000 0.740 171 K CB -2.173 30.319 32.500 -0.013 0.000 1.273 171 K HN 1.111 nan 8.250 nan 0.000 0.477 172 G N -1.730 106.963 108.800 -0.178 0.000 2.916 172 G HA2 -0.211 3.749 3.960 0.000 0.000 0.533 172 G HA3 -0.211 3.749 3.960 0.000 0.000 0.533 172 G C 0.031 175.089 174.900 0.264 0.000 1.516 172 G CA -0.138 45.011 45.100 0.081 0.000 0.944 172 G HN 1.046 nan 8.290 nan 0.000 0.555 173 V N -1.572 118.465 119.914 0.206 0.000 3.096 173 V HA 0.883 5.003 4.120 0.000 0.000 0.319 173 V C 0.583 176.658 176.094 -0.032 0.000 1.103 173 V CA -1.373 60.964 62.300 0.062 0.000 1.016 173 V CB 2.026 33.819 31.823 -0.050 0.000 1.090 173 V HN 0.975 nan 8.190 nan 0.000 0.449 174 I N 1.593 122.116 120.570 -0.078 0.000 2.378 174 I HA 0.542 4.712 4.170 0.000 0.000 0.291 174 I C -0.610 175.415 176.117 -0.153 0.000 0.992 174 I CA -0.734 60.517 61.300 -0.081 0.000 1.154 174 I CB 1.940 39.911 38.000 -0.048 0.000 1.315 174 I HN 0.474 nan 8.210 nan 0.000 0.448 175 V N 6.792 126.597 119.914 -0.180 0.000 2.630 175 V HA 0.520 4.640 4.120 0.000 0.000 0.305 175 V C -0.118 175.923 176.094 -0.087 0.000 1.046 175 V CA -0.738 61.440 62.300 -0.204 0.000 0.934 175 V CB 1.850 33.468 31.823 -0.343 0.000 1.003 175 V HN 0.635 nan 8.190 nan 0.000 0.451 176 K N 3.585 123.946 120.400 -0.066 0.000 2.502 176 K HA 0.699 5.019 4.320 0.000 0.000 0.257 176 K C -1.808 174.788 176.600 -0.007 0.000 0.938 176 K CA -0.765 55.507 56.287 -0.026 0.000 0.819 176 K CB 2.693 35.179 32.500 -0.022 0.000 1.333 176 K HN 0.399 nan 8.250 nan 0.000 0.434 177 I N 1.463 122.038 120.570 0.008 0.000 2.474 177 I HA 0.311 4.481 4.170 0.000 0.000 0.294 177 I C -0.705 175.429 176.117 0.027 0.000 1.005 177 I CA -0.883 60.431 61.300 0.023 0.000 1.113 177 I CB 2.014 40.029 38.000 0.024 0.000 1.289 177 I HN 0.176 nan 8.210 nan 0.000 0.436 178 V N 5.003 124.949 119.914 0.054 0.000 2.409 178 V HA 0.655 4.775 4.120 0.000 0.000 0.291 178 V C -0.831 175.324 176.094 0.102 0.000 1.020 178 V CA -0.417 61.931 62.300 0.080 0.000 0.848 178 V CB 1.229 33.123 31.823 0.117 0.000 0.990 178 V HN 0.937 nan 8.190 nan 0.000 0.430 179 D N 2.630 123.042 120.400 0.020 0.000 2.752 179 D HA 0.294 4.934 4.640 0.000 0.000 0.313 179 D C 0.875 176.859 176.300 -0.526 0.000 1.225 179 D CA -0.652 53.218 54.000 -0.216 0.000 0.976 179 D CB 0.873 41.556 40.800 -0.194 0.000 1.443 179 D HN 0.356 nan 8.370 nan 0.000 0.515 180 K N -0.752 118.898 120.400 -1.250 0.000 2.293 180 K HA -0.139 4.181 4.320 0.000 0.000 0.204 180 K C -0.351 176.137 176.600 -0.186 0.000 1.045 180 K CA 1.082 56.809 56.287 -0.932 0.000 0.933 180 K CB -0.472 31.620 32.500 -0.679 0.000 0.736 180 K HN 0.385 nan 8.250 nan 0.000 0.463 184 I N 1.205 121.721 120.570 -0.090 0.000 2.465 184 I HA 0.612 4.782 4.170 0.000 0.000 0.291 184 I C 0.020 176.117 176.117 -0.033 0.000 1.014 184 I CA -0.807 60.469 61.300 -0.040 0.000 1.093 184 I CB 2.256 40.237 38.000 -0.031 0.000 1.267 184 I HN 0.746 nan 8.210 nan 0.000 0.431 185 R N 4.371 124.861 120.500 -0.017 0.000 2.808 185 R HA 0.617 4.957 4.340 0.000 0.000 0.272 185 R C -1.335 174.963 176.300 -0.002 0.000 0.995 185 R CA -1.006 55.088 56.100 -0.011 0.000 0.917 185 R CB 1.881 32.175 30.300 -0.010 0.000 1.217 185 R HN 0.568 nan 8.270 nan 0.000 0.471 186 Q N 1.767 121.568 119.800 0.001 0.000 2.322 186 Q HA 0.302 4.642 4.340 0.000 0.000 0.265 186 Q C -1.039 174.973 176.000 0.021 0.000 0.985 186 Q CA -0.922 54.885 55.803 0.006 0.000 0.849 186 Q CB 2.067 30.806 28.738 0.003 0.000 1.274 186 Q HN 0.569 nan 8.270 nan 0.000 0.449 187 V N 5.564 125.499 119.914 0.034 0.000 2.359 187 V HA -0.052 4.068 4.120 0.000 0.000 0.248 187 V C 0.793 176.935 176.094 0.081 0.000 1.091 187 V CA 0.245 62.588 62.300 0.071 0.000 1.103 187 V CB -0.191 31.707 31.823 0.126 0.000 1.176 187 V HN 0.890 nan 8.190 nan 0.000 0.488 188 D N 3.121 123.557 120.400 0.059 0.000 2.350 188 D HA -0.145 4.495 4.640 0.000 0.000 0.216 188 D C 0.554 176.897 176.300 0.073 0.000 0.968 188 D CA 0.621 54.654 54.000 0.055 0.000 0.894 188 D CB 0.013 40.834 40.800 0.035 0.000 0.909 188 D HN 0.685 nan 8.370 nan 0.000 0.520 189 D N -0.776 119.677 120.400 0.089 0.000 2.460 189 D HA 0.110 4.750 4.640 0.000 0.000 0.268 189 D C -0.642 175.731 176.300 0.121 0.000 1.153 189 D CA -0.830 53.217 54.000 0.077 0.000 0.929 189 D CB -0.023 40.796 40.800 0.032 0.000 1.015 189 D HN 0.107 nan 8.370 nan 0.000 0.502 190 F N 0.760 120.712 119.950 0.004 0.000 2.880 190 F HA 0.097 4.624 4.527 0.000 0.000 0.346 190 F C 1.634 177.437 175.800 0.005 0.000 1.054 190 F CA -0.002 58.002 58.000 0.006 0.000 1.151 190 F CB 0.735 39.743 39.000 0.013 0.000 1.066 190 F HN -0.039 nan 8.300 nan 0.000 0.566 191 Q N 1.198 121.084 119.800 0.144 0.000 2.439 191 Q HA 0.210 4.550 4.340 0.000 0.000 0.211 191 Q C 0.392 176.388 176.000 -0.007 0.000 0.978 191 Q CA 1.100 56.952 55.803 0.081 0.000 0.897 191 Q CB 0.043 28.813 28.738 0.054 0.000 0.956 191 Q HN 0.271 nan 8.270 nan 0.000 0.483 192 A N -0.151 122.628 122.820 -0.068 0.000 3.024 192 A HA 0.168 4.488 4.320 0.000 0.000 0.251 192 A C -0.786 176.710 177.584 -0.148 0.000 1.267 192 A CA -0.663 51.310 52.037 -0.107 0.000 1.050 192 A CB -0.081 18.883 19.000 -0.060 0.000 1.400 192 A HN 0.120 nan 8.150 nan 0.000 0.756 193 Q N 0.000 119.635 119.800 -0.275 0.000 2.315 193 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 193 Q CA 0.000 55.646 55.803 -0.262 0.000 1.022 193 Q CB 0.000 28.489 28.738 -0.415 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481