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 3dy3_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 0.000 176.345 176.300 0.075 0.000 1.140 -1 M CA 0.000 55.341 55.300 0.069 0.000 0.988 -1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 I N 1.191 121.700 120.570 -0.101 0.000 2.336 2 I HA 0.342 4.512 4.170 0.000 0.000 0.292 2 I C -0.474 175.578 176.117 -0.109 0.000 0.991 2 I CA -0.584 60.616 61.300 -0.168 0.000 1.227 2 I CB 1.169 38.902 38.000 -0.445 0.000 1.366 2 I HN 0.135 nan 8.210 nan 0.000 0.466 3 I N 8.049 128.591 120.570 -0.046 0.000 2.493 3 I HA 0.416 4.586 4.170 0.000 0.000 0.279 3 I C -0.368 175.742 176.117 -0.011 0.000 1.045 3 I CA -0.265 61.027 61.300 -0.013 0.000 1.106 3 I CB 1.335 39.383 38.000 0.079 0.000 1.216 3 I HN 0.406 nan 8.210 nan 0.000 0.459 4 L N 4.634 125.838 121.223 -0.031 0.000 2.333 4 L HA 0.950 5.290 4.340 0.000 0.000 0.269 4 L C 0.317 177.192 176.870 0.008 0.000 1.010 4 L CA -0.626 54.214 54.840 -0.000 0.000 0.818 4 L CB 2.568 44.621 42.059 -0.008 0.000 1.306 4 L HN 0.641 nan 8.230 nan 0.000 0.430 5 G N 1.979 110.805 108.800 0.044 0.000 2.753 5 G HA2 0.654 4.614 3.960 0.000 0.000 0.297 5 G HA3 0.654 4.614 3.960 0.000 0.000 0.297 5 G C -2.020 172.925 174.900 0.074 0.000 1.430 5 G CA -0.298 44.825 45.100 0.038 0.000 1.040 5 G HN 0.540 nan 8.290 nan 0.000 0.530 6 I N 1.357 121.971 120.570 0.073 0.000 2.571 6 I HA 0.608 4.778 4.170 0.000 0.000 0.289 6 I C -0.620 175.565 176.117 0.114 0.000 1.115 6 I CA -1.104 60.264 61.300 0.113 0.000 1.045 6 I CB 1.819 39.904 38.000 0.141 0.000 1.238 6 I HN 0.517 nan 8.210 nan 0.000 0.424 7 R N 7.737 128.307 120.500 0.116 0.000 2.215 7 R HA 0.572 4.912 4.340 0.000 0.000 0.336 7 R C -0.635 175.827 176.300 0.269 0.000 0.996 7 R CA -0.481 55.697 56.100 0.131 0.000 0.847 7 R CB 1.110 31.435 30.300 0.041 0.000 1.127 7 R HN 0.612 nan 8.270 nan 0.000 0.465 8 V N 1.695 121.731 119.914 0.203 0.000 4.219 8 V HA 0.361 4.481 4.120 0.000 0.000 0.275 8 V C 0.003 176.166 176.094 0.115 0.000 1.240 8 V CA -0.762 61.641 62.300 0.170 0.000 0.821 8 V CB 0.167 32.054 31.823 0.108 0.000 1.250 8 V HN 0.717 nan 8.190 nan 0.000 0.428 9 Q N 0.367 120.206 119.800 0.065 0.000 2.244 9 Q HA 0.188 4.528 4.340 0.000 0.000 0.278 9 Q C 0.729 176.785 176.000 0.094 0.000 1.093 9 Q CA 1.008 56.845 55.803 0.056 0.000 0.916 9 Q CB -0.055 28.699 28.738 0.027 0.000 1.159 9 Q HN 0.720 nan 8.270 nan 0.000 0.384 10 K N 1.344 121.689 120.400 -0.092 0.000 6.280 10 K HA -0.362 3.958 4.320 0.000 0.000 0.381 10 K C 0.185 176.708 176.600 -0.128 0.000 0.627 10 K CA 2.356 58.585 56.287 -0.096 0.000 1.297 10 K CB -1.602 30.833 32.500 -0.108 0.000 0.809 10 K HN 0.840 nan 8.250 nan 0.000 0.885 11 S N 0.048 115.846 115.700 0.164 0.000 2.718 11 S HA 0.640 5.110 4.470 0.000 0.000 0.300 11 S C -0.311 174.366 174.600 0.128 0.000 1.117 11 S CA -1.023 57.265 58.200 0.146 0.000 1.002 11 S CB 2.378 65.617 63.200 0.065 0.000 1.092 11 S HN 0.159 nan 8.310 nan 0.000 0.542 12 V N 1.354 121.335 119.914 0.111 0.000 2.604 12 V HA 0.523 4.643 4.120 0.000 0.000 0.305 12 V C -0.626 175.504 176.094 0.061 0.000 1.043 12 V CA -0.710 61.640 62.300 0.083 0.000 0.888 12 V CB 1.380 33.246 31.823 0.071 0.000 0.995 12 V HN 0.869 nan 8.190 nan 0.000 0.429 13 I N 5.163 125.764 120.570 0.052 0.000 2.404 13 I HA 0.509 4.679 4.170 0.000 0.000 0.293 13 I C -0.816 175.303 176.117 0.004 0.000 0.992 13 I CA -0.475 60.839 61.300 0.025 0.000 1.149 13 I CB 1.706 39.724 38.000 0.030 0.000 1.315 13 I HN 0.308 nan 8.210 nan 0.000 0.446 14 L N 5.869 127.078 121.223 -0.024 0.000 2.333 14 L HA 0.766 5.106 4.340 0.000 0.000 0.280 14 L C -0.215 176.599 176.870 -0.092 0.000 1.004 14 L CA -0.630 54.186 54.840 -0.040 0.000 0.820 14 L CB 1.902 43.945 42.059 -0.027 0.000 1.247 14 L HN 0.660 nan 8.230 nan 0.000 0.416 15 A N 2.298 125.054 122.820 -0.106 0.000 2.331 15 A HA 0.846 5.166 4.320 0.000 0.000 0.320 15 A C -0.615 176.893 177.584 -0.127 0.000 1.138 15 A CA -0.416 51.525 52.037 -0.160 0.000 0.790 15 A CB 1.409 20.293 19.000 -0.193 0.000 1.206 15 A HN 0.588 nan 8.150 nan 0.000 0.470 16 S N 1.169 116.795 115.700 -0.125 0.000 2.614 16 S HA 0.523 4.993 4.470 0.000 0.000 0.288 16 S C 0.060 174.617 174.600 -0.071 0.000 1.137 16 S CA -0.511 57.621 58.200 -0.112 0.000 0.992 16 S CB 1.585 64.703 63.200 -0.137 0.000 1.026 16 S HN 1.243 nan 8.310 nan 0.000 0.486 17 S N 2.530 118.188 115.700 -0.070 0.000 2.563 17 S HA 0.149 4.619 4.470 0.000 0.000 0.284 17 S C 0.582 175.227 174.600 0.074 0.000 1.331 17 S CA -0.259 57.973 58.200 0.053 0.000 1.047 17 S CB 0.454 63.673 63.200 0.031 0.000 0.859 17 S HN 0.740 nan 8.310 nan 0.000 0.514 18 K N 0.821 121.301 120.400 0.133 0.000 2.361 18 K HA 0.234 4.554 4.320 0.000 0.000 0.194 18 K C 0.788 177.438 176.600 0.083 0.000 1.032 18 K CA 0.391 56.727 56.287 0.083 0.000 1.048 18 K CB 0.152 32.697 32.500 0.075 0.000 0.842 18 K HN 0.760 nan 8.250 nan 0.000 0.526 19 A N 1.493 124.382 122.820 0.115 0.000 2.425 19 A HA 0.307 4.627 4.320 0.000 0.000 0.249 19 A C -0.156 177.475 177.584 0.079 0.000 1.084 19 A CA -0.134 51.959 52.037 0.093 0.000 0.781 19 A CB 0.570 19.638 19.000 0.114 0.000 1.019 19 A HN -0.003 nan 8.150 nan 0.000 0.490 20 V N 3.482 123.434 119.914 0.063 0.000 2.385 20 V HA 0.303 4.423 4.120 0.000 0.000 0.277 20 V C -0.053 176.072 176.094 0.051 0.000 1.012 20 V CA -0.294 62.042 62.300 0.060 0.000 0.832 20 V CB 1.316 33.173 31.823 0.056 0.000 1.028 20 V HN 0.964 nan 8.190 nan 0.000 0.436 21 T N 5.365 119.950 114.554 0.053 0.000 2.829 21 T HA 0.540 4.890 4.350 0.000 0.000 0.282 21 T C -0.007 174.716 174.700 0.038 0.000 0.990 21 T CA -0.651 61.475 62.100 0.044 0.000 1.028 21 T CB 1.115 70.011 68.868 0.047 0.000 0.951 21 T HN 0.322 nan 8.240 nan 0.000 0.460 22 R N 2.474 122.992 120.500 0.031 0.000 2.443 22 R HA 0.490 4.830 4.340 0.000 0.000 0.287 22 R C 0.977 177.290 176.300 0.022 0.000 1.425 22 R CA 0.013 56.129 56.100 0.027 0.000 1.300 22 R CB 0.541 30.856 30.300 0.025 0.000 1.129 22 R HN 1.068 nan 8.270 nan 0.000 0.577 23 G N 2.613 111.426 108.800 0.021 0.000 2.720 23 G HA2 -0.382 3.578 3.960 0.000 0.000 0.293 23 G HA3 -0.382 3.578 3.960 0.000 0.000 0.293 23 G C 0.791 175.701 174.900 0.016 0.000 1.256 23 G CA 0.363 45.473 45.100 0.017 0.000 0.974 23 G HN 0.521 nan 8.290 nan 0.000 0.551 24 I N 1.380 121.958 120.570 0.014 0.000 3.228 24 I HA 0.363 4.533 4.170 0.000 0.000 0.279 24 I C 0.561 176.686 176.117 0.012 0.000 1.221 24 I CA 1.175 62.482 61.300 0.012 0.000 1.458 24 I CB 0.010 38.015 38.000 0.009 0.000 1.105 24 I HN 0.284 nan 8.210 nan 0.000 0.445 25 S N 0.177 115.885 115.700 0.014 0.000 2.532 25 S HA 0.443 4.913 4.470 0.000 0.000 0.301 25 S C -0.473 174.138 174.600 0.019 0.000 1.083 25 S CA -0.533 57.676 58.200 0.015 0.000 1.025 25 S CB 2.421 65.629 63.200 0.013 0.000 1.056 25 S HN -0.075 nan 8.310 nan 0.000 0.494 26 V N 4.604 124.529 119.914 0.018 0.000 2.353 26 V HA 0.175 4.295 4.120 0.000 0.000 0.264 26 V C 1.064 177.171 176.094 0.022 0.000 1.049 26 V CA -0.083 62.231 62.300 0.023 0.000 0.896 26 V CB 0.160 31.995 31.823 0.020 0.000 1.025 26 V HN 0.840 nan 8.190 nan 0.000 0.475 27 L N 3.000 124.239 121.223 0.027 0.000 2.156 27 L HA 0.135 4.475 4.340 0.000 0.000 0.208 27 L C 1.145 178.031 176.870 0.027 0.000 1.095 27 L CA 1.254 56.109 54.840 0.026 0.000 0.770 27 L CB -0.117 41.959 42.059 0.028 0.000 0.914 27 L HN 0.531 nan 8.230 nan 0.000 0.439 28 K N -0.370 120.049 120.400 0.031 0.000 2.536 28 K HA 0.175 4.495 4.320 0.000 0.000 0.269 28 K C -1.289 175.332 176.600 0.034 0.000 0.965 28 K CA -0.349 55.957 56.287 0.032 0.000 0.860 28 K CB 1.886 34.408 32.500 0.037 0.000 1.423 28 K HN -0.085 nan 8.250 nan 0.000 0.438 29 D N -0.502 119.917 120.400 0.032 0.000 2.594 29 D HA 0.042 4.682 4.640 0.000 0.000 0.256 29 D C -0.437 175.885 176.300 0.036 0.000 1.393 29 D CA -0.205 53.815 54.000 0.034 0.000 0.797 29 D CB 0.307 41.120 40.800 0.021 0.000 1.110 29 D HN 0.297 nan 8.370 nan 0.000 0.495 30 S N -0.883 114.838 115.700 0.036 0.000 2.825 30 S HA 0.241 4.711 4.470 0.000 0.000 0.242 30 S C -0.700 173.920 174.600 0.032 0.000 0.980 30 S CA -0.861 57.359 58.200 0.033 0.000 1.107 30 S CB -0.095 63.121 63.200 0.028 0.000 1.172 30 S HN 0.031 nan 8.310 nan 0.000 0.483 31 D N 1.982 122.403 120.400 0.036 0.000 2.277 31 D HA 0.322 4.962 4.640 0.000 0.000 0.249 31 D C -0.841 175.465 176.300 0.011 0.000 1.134 31 D CA 0.085 54.105 54.000 0.034 0.000 0.863 31 D CB 0.958 41.786 40.800 0.047 0.000 1.143 31 D HN 0.180 nan 8.370 nan 0.000 0.458 32 D N 3.286 123.689 120.400 0.006 0.000 2.456 32 D HA 0.101 4.741 4.640 0.000 0.000 0.219 32 D C -0.446 175.803 176.300 -0.087 0.000 1.126 32 D CA -0.382 53.599 54.000 -0.031 0.000 0.890 32 D CB 0.503 41.298 40.800 -0.009 0.000 1.025 32 D HN 0.292 nan 8.370 nan 0.000 0.511 33 K N 2.360 122.638 120.400 -0.204 0.000 3.216 33 K HA 0.145 4.465 4.320 0.000 0.000 0.277 33 K C 0.042 176.084 176.600 -0.930 0.000 1.246 33 K CA -0.014 55.946 56.287 -0.545 0.000 1.227 33 K CB 0.284 32.521 32.500 -0.439 0.000 1.487 33 K HN 0.191 nan 8.250 nan 0.000 0.341 34 T N -0.241 114.013 114.554 -0.501 0.000 2.889 34 T HA 0.419 4.769 4.350 0.000 0.000 0.315 34 T C -1.668 173.090 174.700 0.096 0.000 1.291 34 T CA -0.930 61.020 62.100 -0.251 0.000 1.028 34 T CB 1.106 69.888 68.868 -0.144 0.000 1.235 34 T HN 0.090 nan 8.240 nan 0.000 0.491 35 R N 2.257 122.874 120.500 0.195 0.000 2.686 35 R HA 0.371 4.711 4.340 0.000 0.000 0.283 35 R C -0.912 175.444 176.300 0.094 0.000 0.978 35 R CA -0.781 55.420 56.100 0.168 0.000 0.897 35 R CB 1.879 32.300 30.300 0.202 0.000 1.192 35 R HN 0.770 nan 8.270 nan 0.000 0.457 36 Q N 3.357 123.190 119.800 0.055 0.000 2.322 36 Q HA 0.242 4.582 4.340 0.000 0.000 0.256 36 Q C 0.262 176.274 176.000 0.020 0.000 0.960 36 Q CA -0.163 55.658 55.803 0.030 0.000 0.934 36 Q CB 0.845 29.588 28.738 0.007 0.000 1.200 36 Q HN 0.640 nan 8.270 nan 0.000 0.435 37 L N 2.180 123.417 121.223 0.024 0.000 2.209 37 L HA 0.100 4.440 4.340 0.000 0.000 0.207 37 L C 0.578 177.445 176.870 -0.005 0.000 1.094 37 L CA 0.388 55.231 54.840 0.004 0.000 0.790 37 L CB -0.150 41.916 42.059 0.013 0.000 0.932 37 L HN 0.690 nan 8.230 nan 0.000 0.447 38 S N -3.582 112.120 115.700 0.003 0.000 2.587 38 S HA 0.314 4.784 4.470 0.000 0.000 0.269 38 S C -2.386 172.197 174.600 -0.028 0.000 1.154 38 S CA -1.047 57.153 58.200 -0.001 0.000 0.824 38 S CB 1.378 64.590 63.200 0.020 0.000 1.118 38 S HN -0.269 nan 8.310 nan 0.000 0.462 39 P HA -0.210 nan 4.420 nan 0.000 0.219 39 P C 0.374 177.420 177.300 -0.424 0.000 1.151 39 P CA 1.904 64.856 63.100 -0.248 0.000 0.850 39 P CB -0.396 31.137 31.700 -0.278 0.000 0.784 40 H N -2.442 116.645 119.070 0.027 0.000 2.581 40 H HA 0.328 4.884 4.556 0.000 0.000 0.275 40 H C -0.223 175.149 175.328 0.074 0.000 1.126 40 H CA -0.031 56.053 56.048 0.060 0.000 1.097 40 H CB 0.308 30.126 29.762 0.093 0.000 1.626 40 H HN -0.029 nan 8.280 nan 0.000 0.565 41 T N 1.447 116.067 114.554 0.109 0.000 2.928 41 T HA 0.409 4.759 4.350 0.000 0.000 0.296 41 T C -1.235 173.507 174.700 0.071 0.000 1.000 41 T CA -0.581 61.580 62.100 0.102 0.000 0.989 41 T CB 1.868 70.790 68.868 0.090 0.000 1.005 41 T HN 0.019 nan 8.240 nan 0.000 0.442 42 L N 3.472 124.744 121.223 0.081 0.000 2.362 42 L HA 0.827 5.167 4.340 0.000 0.000 0.271 42 L C -1.050 175.875 176.870 0.091 0.000 1.002 42 L CA -0.790 54.091 54.840 0.068 0.000 0.818 42 L CB 1.909 43.996 42.059 0.046 0.000 1.298 42 L HN 0.766 nan 8.230 nan 0.000 0.420 43 M N 3.777 123.440 119.600 0.105 0.000 2.259 43 M HA 0.576 5.056 4.480 0.000 0.000 0.304 43 M C -0.910 175.475 176.300 0.142 0.000 1.019 43 M CA -0.333 55.057 55.300 0.150 0.000 0.922 43 M CB 1.740 34.456 32.600 0.192 0.000 1.600 43 M HN 0.804 nan 8.290 nan 0.000 0.433 44 S N 3.762 119.514 115.700 0.086 0.000 2.690 44 S HA 0.920 5.390 4.470 0.000 0.000 0.291 44 S C -0.754 173.875 174.600 0.049 0.000 1.138 44 S CA -0.590 57.555 58.200 -0.093 0.000 1.013 44 S CB 1.339 64.489 63.200 -0.083 0.000 1.053 44 S HN 0.655 nan 8.310 nan 0.000 0.539 45 F N -2.524 117.478 119.950 0.086 0.000 2.693 45 F HA 0.933 5.460 4.527 0.000 0.000 0.309 45 F C -0.801 175.029 175.800 0.051 0.000 1.129 45 F CA -1.198 56.850 58.000 0.081 0.000 0.948 45 F CB 1.073 40.129 39.000 0.094 0.000 1.315 45 F HN 0.963 nan 8.300 nan 0.000 0.447 46 A N 0.661 123.657 122.820 0.293 0.000 2.604 46 A HA 0.990 5.310 4.320 0.000 0.000 0.295 46 A C -0.311 177.326 177.584 0.088 0.000 1.067 46 A CA -0.184 51.957 52.037 0.173 0.000 0.683 46 A CB 1.150 20.202 19.000 0.086 0.000 1.281 46 A HN 2.645 nan 8.150 nan 0.000 0.407 47 G N -0.097 108.737 108.800 0.057 0.000 2.334 47 G HA2 0.471 4.431 3.960 0.000 0.000 0.249 47 G HA3 0.471 4.431 3.960 0.000 0.000 0.249 47 G C -0.670 174.227 174.900 -0.005 0.000 1.327 47 G CA 0.018 45.110 45.100 -0.013 0.000 0.979 47 G HN 1.340 nan 8.290 nan 0.000 0.471 48 E N 1.001 121.180 120.200 -0.035 0.000 2.481 48 E HA 0.484 4.834 4.350 0.000 0.000 0.263 48 E C 1.559 178.168 176.600 0.015 0.000 0.992 48 E CA 1.343 57.731 56.400 -0.020 0.000 0.938 48 E CB 0.966 30.646 29.700 -0.033 0.000 0.933 48 E HN 1.395 nan 8.360 nan 0.000 0.453 49 A N 4.282 127.113 122.820 0.018 0.000 1.863 49 A HA -0.245 4.075 4.320 0.000 0.000 0.218 49 A C 1.967 179.574 177.584 0.038 0.000 1.233 49 A CA 2.572 54.628 52.037 0.033 0.000 0.655 49 A CB -1.563 17.453 19.000 0.025 0.000 0.839 49 A HN 0.773 nan 8.150 nan 0.000 0.454 50 G N -1.119 107.702 108.800 0.035 0.000 2.396 50 G HA2 -0.089 3.871 3.960 0.000 0.000 0.214 50 G HA3 -0.089 3.871 3.960 0.000 0.000 0.214 50 G C 1.058 175.992 174.900 0.057 0.000 1.166 50 G CA 1.130 46.256 45.100 0.043 0.000 0.793 50 G HN 0.467 nan 8.290 nan 0.000 0.533 51 D N 0.608 121.060 120.400 0.086 0.000 2.149 51 D HA -0.141 4.499 4.640 0.000 0.000 0.194 51 D C 2.491 178.815 176.300 0.040 0.000 1.001 51 D CA 1.528 55.630 54.000 0.169 0.000 0.849 51 D CB -0.844 40.073 40.800 0.194 0.000 0.939 51 D HN 0.195 nan 8.370 nan 0.000 0.449 52 T N 0.416 114.956 114.554 -0.023 0.000 2.544 52 T HA -0.166 4.184 4.350 0.000 0.000 0.264 52 T C 2.149 176.592 174.700 -0.427 0.000 1.096 52 T CA 1.795 63.809 62.100 -0.143 0.000 1.181 52 T CB -0.451 68.426 68.868 0.015 0.000 0.864 52 T HN -0.029 nan 8.240 nan 0.000 0.415 53 V N 1.432 121.163 119.914 -0.305 0.000 2.453 53 V HA -0.111 4.009 4.120 0.000 0.000 0.247 53 V C 2.772 178.750 176.094 -0.192 0.000 1.048 53 V CA 1.375 63.474 62.300 -0.335 0.000 1.049 53 V CB -0.572 31.200 31.823 -0.084 0.000 0.672 53 V HN 0.435 nan 8.190 nan 0.000 0.457 54 Q N -0.810 118.950 119.800 -0.066 0.000 2.096 54 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 54 Q C 2.134 178.116 176.000 -0.031 0.000 0.982 54 Q CA 2.177 57.991 55.803 0.018 0.000 0.850 54 Q CB -0.437 28.384 28.738 0.137 0.000 0.901 54 Q HN 0.702 nan 8.270 nan 0.000 0.422 55 F N 0.737 120.475 119.950 -0.352 0.000 2.113 55 F HA -0.147 4.380 4.527 0.000 0.000 0.297 55 F C 2.241 177.886 175.800 -0.258 0.000 1.103 55 F CA 1.285 58.969 58.000 -0.526 0.000 1.248 55 F CB -0.171 38.356 39.000 -0.787 0.000 0.999 55 F HN 0.052 nan 8.300 nan 0.000 0.475 56 A N 0.290 122.897 122.820 -0.355 0.000 1.883 56 A HA -0.245 4.075 4.320 0.000 0.000 0.217 56 A C 2.075 179.521 177.584 -0.231 0.000 1.186 56 A CA 2.097 53.923 52.037 -0.352 0.000 0.624 56 A CB -0.974 17.702 19.000 -0.540 0.000 0.822 56 A HN 0.578 nan 8.150 nan 0.000 0.444 57 E N -1.833 118.272 120.200 -0.158 0.000 2.150 57 E HA -0.191 4.159 4.350 0.000 0.000 0.193 57 E C 1.863 178.428 176.600 -0.060 0.000 0.985 57 E CA 1.330 57.689 56.400 -0.069 0.000 0.814 57 E CB -0.297 29.391 29.700 -0.020 0.000 0.752 57 E HN 0.825 nan 8.360 nan 0.000 0.466 58 Y N 1.514 121.701 120.300 -0.189 0.000 2.181 58 Y HA -0.210 4.340 4.550 0.000 0.000 0.288 58 Y C 1.946 177.747 175.900 -0.164 0.000 1.146 58 Y CA 1.165 59.175 58.100 -0.150 0.000 1.164 58 Y CB -0.065 38.303 38.460 -0.155 0.000 0.982 58 Y HN -0.060 nan 8.280 nan 0.000 0.515 59 I N 0.888 121.162 120.570 -0.494 0.000 2.202 59 I HA -0.302 3.868 4.170 0.000 0.000 0.242 59 I C 2.494 178.461 176.117 -0.250 0.000 1.091 59 I CA 1.744 62.784 61.300 -0.434 0.000 1.368 59 I CB -1.455 36.286 38.000 -0.432 0.000 1.058 59 I HN 0.422 nan 8.210 nan 0.000 0.410 60 Q N 1.068 120.757 119.800 -0.184 0.000 2.045 60 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 60 Q C 2.336 178.267 176.000 -0.116 0.000 0.991 60 Q CA 2.641 58.380 55.803 -0.106 0.000 0.851 60 Q CB -0.097 28.607 28.738 -0.057 0.000 0.911 60 Q HN 0.462 nan 8.270 nan 0.000 0.418 61 A N 0.693 123.439 122.820 -0.123 0.000 1.917 61 A HA -0.295 4.025 4.320 0.000 0.000 0.219 61 A C 1.749 179.252 177.584 -0.135 0.000 1.182 61 A CA 2.119 54.097 52.037 -0.099 0.000 0.633 61 A CB -0.963 17.997 19.000 -0.066 0.000 0.819 61 A HN 0.596 nan 8.150 nan 0.000 0.448 62 N N -0.325 118.235 118.700 -0.234 0.000 2.142 62 N HA -0.063 4.677 4.740 0.000 0.000 0.186 62 N C 1.477 176.847 175.510 -0.233 0.000 1.023 62 N CA 1.452 54.352 53.050 -0.251 0.000 0.852 62 N CB -0.164 38.114 38.487 -0.349 0.000 0.998 62 N HN 0.400 nan 8.380 nan 0.000 0.424 63 I N 1.097 121.531 120.570 -0.226 0.000 2.394 63 I HA -0.179 3.991 4.170 0.000 0.000 0.251 63 I C 1.878 177.962 176.117 -0.056 0.000 1.136 63 I CA 1.231 62.426 61.300 -0.175 0.000 1.425 63 I CB -1.101 36.812 38.000 -0.145 0.000 1.079 63 I HN 0.310 nan 8.210 nan 0.000 0.425 64 Q N 0.128 119.896 119.800 -0.054 0.000 2.119 64 Q HA -0.199 4.141 4.340 0.000 0.000 0.201 64 Q C 2.307 178.303 176.000 -0.008 0.000 0.972 64 Q CA 1.142 56.933 55.803 -0.020 0.000 0.847 64 Q CB -0.190 28.532 28.738 -0.027 0.000 0.903 64 Q HN 0.345 nan 8.270 nan 0.000 0.433 65 L N -0.293 120.914 121.223 -0.027 0.000 2.017 65 L HA -0.198 4.142 4.340 0.000 0.000 0.208 65 L C 2.172 179.032 176.870 -0.018 0.000 1.073 65 L CA 1.732 56.555 54.840 -0.029 0.000 0.745 65 L CB -0.696 41.336 42.059 -0.045 0.000 0.894 65 L HN 0.171 nan 8.230 nan 0.000 0.432 66 Y N -0.278 119.950 120.300 -0.120 0.000 2.165 66 Y HA -0.300 4.250 4.550 0.000 0.000 0.286 66 Y C 2.621 178.491 175.900 -0.049 0.000 1.155 66 Y CA 2.040 60.076 58.100 -0.107 0.000 1.164 66 Y CB -0.234 38.127 38.460 -0.166 0.000 0.978 66 Y HN 0.283 nan 8.280 nan 0.000 0.513 67 S N 0.565 116.392 115.700 0.213 0.000 2.359 67 S HA -0.241 4.229 4.470 0.000 0.000 0.224 67 S C 1.996 176.632 174.600 0.059 0.000 1.035 67 S CA 1.795 60.092 58.200 0.163 0.000 1.018 67 S CB -0.543 62.715 63.200 0.098 0.000 0.876 67 S HN 0.485 nan 8.310 nan 0.000 0.448 68 I N 0.937 121.514 120.570 0.012 0.000 2.202 68 I HA -0.188 3.982 4.170 0.000 0.000 0.242 68 I C 2.784 178.873 176.117 -0.047 0.000 1.091 68 I CA 1.137 62.430 61.300 -0.012 0.000 1.368 68 I CB -0.240 37.750 38.000 -0.017 0.000 1.058 68 I HN 0.225 nan 8.210 nan 0.000 0.410 69 R N 0.722 121.162 120.500 -0.100 0.000 2.091 69 R HA -0.226 4.114 4.340 0.000 0.000 0.238 69 R C 1.711 177.911 176.300 -0.167 0.000 1.136 69 R CA 1.778 57.789 56.100 -0.149 0.000 0.959 69 R CB 0.028 30.195 30.300 -0.222 0.000 0.856 69 R HN 0.182 nan 8.270 nan 0.000 0.437 70 E N 0.083 120.157 120.200 -0.210 0.000 2.472 70 E HA -0.008 4.342 4.350 0.000 0.000 0.196 70 E C -0.611 176.006 176.600 0.027 0.000 1.033 70 E CA 0.244 56.556 56.400 -0.148 0.000 0.886 70 E CB 0.283 29.825 29.700 -0.264 0.000 0.944 70 E HN 0.248 nan 8.360 nan 0.000 0.492 71 D N -0.106 120.323 120.400 0.050 0.000 2.697 71 D HA -0.280 4.360 4.640 0.000 0.000 0.235 71 D C -1.415 175.017 176.300 0.220 0.000 1.167 71 D CA 0.759 54.816 54.000 0.095 0.000 0.656 71 D CB -1.170 39.669 40.800 0.065 0.000 1.025 71 D HN 0.260 nan 8.370 nan 0.000 0.419 72 Y N -0.693 119.643 120.300 0.060 0.000 2.604 72 Y HA 0.362 4.912 4.550 0.000 0.000 0.331 72 Y C -1.087 174.888 175.900 0.125 0.000 1.158 72 Y CA -1.036 57.119 58.100 0.091 0.000 1.056 72 Y CB 1.340 39.867 38.460 0.111 0.000 1.330 72 Y HN -0.002 nan 8.280 nan 0.000 0.457 73 E N 4.880 125.009 120.200 -0.118 0.000 2.092 73 E HA 0.404 4.754 4.350 0.000 0.000 0.271 73 E C -1.226 175.392 176.600 0.030 0.000 0.919 73 E CA -0.526 55.865 56.400 -0.015 0.000 0.760 73 E CB 0.733 30.405 29.700 -0.047 0.000 1.106 73 E HN 0.679 nan 8.360 nan 0.000 0.408 74 L N 3.409 124.664 121.223 0.052 0.000 2.514 74 L HA -0.015 4.325 4.340 0.000 0.000 0.280 74 L C 0.857 177.720 176.870 -0.011 0.000 1.223 74 L CA 0.118 54.940 54.840 -0.030 0.000 0.864 74 L CB 0.457 42.330 42.059 -0.310 0.000 1.118 74 L HN 0.652 nan 8.230 nan 0.000 0.494 75 S N 2.521 118.230 115.700 0.015 0.000 2.580 75 S HA 0.113 4.583 4.470 0.000 0.000 0.266 75 S C -1.821 172.787 174.600 0.014 0.000 1.354 75 S CA -1.038 57.172 58.200 0.016 0.000 1.008 75 S CB 0.698 63.913 63.200 0.025 0.000 0.898 75 S HN 0.437 nan 8.310 nan 0.000 0.555 76 P HA -0.126 nan 4.420 nan 0.000 0.215 76 P C 1.861 179.198 177.300 0.061 0.000 1.153 76 P CA 0.881 64.056 63.100 0.125 0.000 0.853 76 P CB -0.014 31.818 31.700 0.219 0.000 0.788 77 Q N -0.069 119.775 119.800 0.072 0.000 2.096 77 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 77 Q C 2.011 177.900 176.000 -0.185 0.000 0.982 77 Q CA 2.262 57.996 55.803 -0.115 0.000 0.850 77 Q CB -0.877 27.890 28.738 0.048 0.000 0.901 77 Q HN 0.113 nan 8.270 nan 0.000 0.422 78 A N -0.203 122.562 122.820 -0.093 0.000 1.898 78 A HA -0.103 4.217 4.320 0.000 0.000 0.216 78 A C 2.373 179.901 177.584 -0.093 0.000 1.181 78 A CA 1.527 53.506 52.037 -0.096 0.000 0.620 78 A CB -0.676 18.259 19.000 -0.107 0.000 0.819 78 A HN 0.252 nan 8.150 nan 0.000 0.442 79 V N 0.993 120.851 119.914 -0.093 0.000 2.343 79 V HA -0.239 3.881 4.120 0.000 0.000 0.247 79 V C 3.022 179.113 176.094 -0.005 0.000 1.051 79 V CA 2.378 64.654 62.300 -0.040 0.000 1.036 79 V CB -0.835 30.972 31.823 -0.026 0.000 0.654 79 V HN 0.828 nan 8.190 nan 0.000 0.451 80 S N -0.597 115.009 115.700 -0.158 0.000 2.402 80 S HA -0.166 4.304 4.470 0.000 0.000 0.229 80 S C 2.033 176.530 174.600 -0.171 0.000 1.021 80 S CA 1.621 59.673 58.200 -0.247 0.000 0.974 80 S CB -0.408 62.319 63.200 -0.789 0.000 0.800 80 S HN 0.499 nan 8.310 nan 0.000 0.484 81 S N 1.165 116.775 115.700 -0.150 0.000 2.383 81 S HA 0.076 4.546 4.470 0.000 0.000 0.227 81 S C 1.317 175.923 174.600 0.009 0.000 1.026 81 S CA 1.115 59.270 58.200 -0.074 0.000 0.981 81 S CB -0.630 62.536 63.200 -0.056 0.000 0.818 81 S HN 0.661 nan 8.310 nan 0.000 0.472 82 F N 2.371 122.269 119.950 -0.086 0.000 2.102 82 F HA -0.138 4.389 4.527 0.000 0.000 0.298 82 F C 2.070 177.871 175.800 0.001 0.000 1.105 82 F CA 1.104 59.074 58.000 -0.050 0.000 1.239 82 F CB -0.321 38.626 39.000 -0.088 0.000 0.991 82 F HN -0.051 nan 8.300 nan 0.000 0.474 83 V N 1.206 121.064 119.914 -0.094 0.000 2.407 83 V HA -0.275 3.845 4.120 0.000 0.000 0.248 83 V C 2.591 178.666 176.094 -0.031 0.000 1.055 83 V CA 2.201 64.448 62.300 -0.087 0.000 1.049 83 V CB -0.797 31.077 31.823 0.085 0.000 0.662 83 V HN 0.346 nan 8.190 nan 0.000 0.455 84 R N -0.193 120.280 120.500 -0.044 0.000 2.073 84 R HA -0.232 4.108 4.340 0.000 0.000 0.234 84 R C 2.459 178.724 176.300 -0.058 0.000 1.134 84 R CA 2.137 58.215 56.100 -0.037 0.000 0.952 84 R CB -0.295 29.979 30.300 -0.044 0.000 0.850 84 R HN 0.627 nan 8.270 nan 0.000 0.433 85 Q N 0.176 119.922 119.800 -0.089 0.000 2.112 85 Q HA -0.208 4.132 4.340 0.000 0.000 0.206 85 Q C 1.724 177.673 176.000 -0.084 0.000 0.987 85 Q CA 1.828 57.581 55.803 -0.083 0.000 0.858 85 Q CB 0.077 28.767 28.738 -0.080 0.000 0.905 85 Q HN 0.307 nan 8.270 nan 0.000 0.420 86 E N 0.342 120.451 120.200 -0.152 0.000 2.077 86 E HA -0.172 4.178 4.350 0.000 0.000 0.193 86 E C 2.129 178.788 176.600 0.099 0.000 0.989 86 E CA 1.015 57.408 56.400 -0.011 0.000 0.800 86 E CB -0.220 29.480 29.700 -0.001 0.000 0.746 86 E HN 0.465 nan 8.360 nan 0.000 0.452 87 L N 0.349 121.601 121.223 0.048 0.000 2.093 87 L HA -0.094 4.246 4.340 0.000 0.000 0.208 87 L C 2.509 179.352 176.870 -0.045 0.000 1.085 87 L CA 0.915 55.722 54.840 -0.054 0.000 0.755 87 L CB -0.462 41.514 42.059 -0.139 0.000 0.904 87 L HN 0.045 nan 8.230 nan 0.000 0.435 88 A N -0.096 122.698 122.820 -0.043 0.000 1.972 88 A HA -0.151 4.169 4.320 0.000 0.000 0.219 88 A C 1.286 178.853 177.584 -0.029 0.000 1.169 88 A CA 0.931 52.939 52.037 -0.049 0.000 0.635 88 A CB -0.370 18.603 19.000 -0.045 0.000 0.810 88 A HN 0.261 nan 8.150 nan 0.000 0.446 89 K N 0.397 120.793 120.400 -0.007 0.000 2.079 89 K HA 0.201 4.521 4.320 0.000 0.000 0.255 89 K C -0.072 176.526 176.600 -0.003 0.000 1.114 89 K CA -0.019 56.269 56.287 0.002 0.000 1.056 89 K CB -0.145 32.368 32.500 0.022 0.000 1.176 89 K HN 0.394 nan 8.250 nan 0.000 0.353 90 R N -0.373 120.111 120.500 -0.026 0.000 3.932 90 R HA -0.221 4.119 4.340 0.000 0.000 0.318 90 R C 0.376 176.657 176.300 -0.032 0.000 1.219 90 R CA 0.980 57.065 56.100 -0.025 0.000 0.889 90 R CB -2.099 28.187 30.300 -0.023 0.000 1.309 90 R HN 0.729 nan 8.270 nan 0.000 0.537 91 S N -1.009 114.664 115.700 -0.046 0.000 2.686 91 S HA 0.310 4.780 4.470 0.000 0.000 0.270 91 S C 1.156 175.716 174.600 -0.067 0.000 1.194 91 S CA -0.575 57.587 58.200 -0.063 0.000 0.990 91 S CB 1.874 65.016 63.200 -0.096 0.000 1.029 91 S HN 0.346 nan 8.310 nan 0.000 0.560 92 R N 0.163 120.617 120.500 -0.076 0.000 2.081 92 R HA 0.054 4.395 4.340 0.000 0.000 0.235 92 R C 0.741 176.993 176.300 -0.080 0.000 1.131 92 R CA 1.112 57.170 56.100 -0.069 0.000 0.960 92 R CB -0.007 30.253 30.300 -0.068 0.000 0.856 92 R HN 0.702 nan 8.270 nan 0.000 0.436 93 R N 0.753 121.182 120.500 -0.118 0.000 2.680 93 R HA 0.304 4.644 4.340 0.000 0.000 0.278 93 R C -2.658 173.532 176.300 -0.185 0.000 1.582 93 R CA -1.830 54.194 56.100 -0.127 0.000 1.177 93 R CB 1.600 31.824 30.300 -0.125 0.000 1.232 93 R HN 0.035 nan 8.270 nan 0.000 0.528 94 P HA -0.039 nan 4.420 nan 0.000 0.265 94 P C -1.047 176.200 177.300 -0.089 0.000 1.193 94 P CA 0.082 63.118 63.100 -0.106 0.000 0.765 94 P CB 0.314 32.008 31.700 -0.009 0.000 0.823 95 Y N 1.498 121.746 120.300 -0.087 0.000 2.496 95 Y HA 0.055 4.606 4.550 0.000 0.000 0.334 95 Y C 1.276 177.094 175.900 -0.136 0.000 1.080 95 Y CA 0.610 58.629 58.100 -0.135 0.000 1.355 95 Y CB 0.097 38.406 38.460 -0.252 0.000 1.193 95 Y HN 0.321 nan 8.280 nan 0.000 0.523 96 Q N 3.391 123.205 119.800 0.023 0.000 2.810 96 Q HA 0.421 4.761 4.340 0.000 0.000 0.236 96 Q C -1.181 174.757 176.000 -0.104 0.000 1.278 96 Q CA -0.349 55.390 55.803 -0.108 0.000 1.065 96 Q CB 0.512 29.133 28.738 -0.195 0.000 1.364 96 Q HN 0.373 nan 8.270 nan 0.000 0.570 97 V N 1.746 121.596 119.914 -0.106 0.000 2.709 97 V HA 0.413 4.533 4.120 0.000 0.000 0.308 97 V C -0.463 175.546 176.094 -0.142 0.000 1.062 97 V CA -1.062 61.153 62.300 -0.142 0.000 0.901 97 V CB 2.240 33.903 31.823 -0.266 0.000 1.003 97 V HN 0.582 nan 8.190 nan 0.000 0.425 98 N N 2.462 121.072 118.700 -0.151 0.000 2.321 98 N HA 0.761 5.501 4.740 0.000 0.000 0.299 98 N C -0.827 174.590 175.510 -0.155 0.000 1.048 98 N CA -0.279 52.539 53.050 -0.387 0.000 0.836 98 N CB 2.840 40.828 38.487 -0.831 0.000 1.269 98 N HN 0.662 nan 8.380 nan 0.000 0.486 99 V N -0.693 119.247 119.914 0.044 0.000 3.130 99 V HA 0.682 4.803 4.120 0.000 0.000 0.310 99 V C -0.966 175.377 176.094 0.416 0.000 1.158 99 V CA -0.894 61.585 62.300 0.300 0.000 1.029 99 V CB 2.316 34.325 31.823 0.309 0.000 1.057 99 V HN 0.432 nan 8.190 nan 0.000 0.436 100 L N 2.874 124.271 121.223 0.291 0.000 2.362 100 L HA 0.638 4.978 4.340 0.000 0.000 0.275 100 L C -0.959 176.019 176.870 0.181 0.000 0.998 100 L CA -0.512 54.446 54.840 0.196 0.000 0.820 100 L CB 2.062 44.189 42.059 0.112 0.000 1.270 100 L HN 0.601 nan 8.230 nan 0.000 0.415 101 I N 2.349 123.037 120.570 0.197 0.000 2.382 101 I HA 0.426 4.596 4.170 0.000 0.000 0.286 101 I C 0.318 176.544 176.117 0.183 0.000 1.002 101 I CA -0.370 61.052 61.300 0.203 0.000 1.135 101 I CB 1.905 40.050 38.000 0.242 0.000 1.288 101 I HN 0.617 nan 8.210 nan 0.000 0.448 102 G N 4.022 112.900 108.800 0.131 0.000 2.422 102 G HA2 0.713 4.673 3.960 0.000 0.000 0.317 102 G HA3 0.713 4.673 3.960 0.000 0.000 0.317 102 G C -0.514 174.460 174.900 0.124 0.000 1.210 102 G CA -0.542 44.618 45.100 0.100 0.000 0.930 102 G HN 0.776 nan 8.290 nan 0.000 0.468 103 G N -0.045 108.835 108.800 0.133 0.000 2.690 103 G HA2 0.519 4.479 3.960 0.000 0.000 0.291 103 G HA3 0.519 4.479 3.960 0.000 0.000 0.291 103 G C -2.141 172.862 174.900 0.172 0.000 1.403 103 G CA -0.771 44.428 45.100 0.164 0.000 0.864 103 G HN 0.571 nan 8.290 nan 0.000 0.480 104 Y N 1.323 121.675 120.300 0.088 0.000 2.328 104 Y HA 0.378 4.928 4.550 0.000 0.000 0.333 104 Y C 0.673 176.572 175.900 -0.002 0.000 0.958 104 Y CA -0.618 57.509 58.100 0.045 0.000 1.167 104 Y CB 1.785 40.281 38.460 0.061 0.000 1.151 104 Y HN 0.652 nan 8.280 nan 0.000 0.470 105 D N 2.227 122.386 120.400 -0.403 0.000 2.119 105 D HA -0.099 4.541 4.640 0.000 0.000 0.231 105 D C 0.065 176.170 176.300 -0.325 0.000 0.999 105 D CA 1.230 55.070 54.000 -0.267 0.000 0.915 105 D CB 0.255 40.931 40.800 -0.206 0.000 1.017 105 D HN 0.597 nan 8.370 nan 0.000 0.437 106 N N 0.985 119.561 118.700 -0.206 0.000 2.758 106 N HA 0.114 4.854 4.740 0.000 0.000 0.293 106 N C -0.739 174.589 175.510 -0.302 0.000 1.273 106 N CA 0.157 53.095 53.050 -0.186 0.000 1.022 106 N CB 0.754 39.255 38.487 0.024 0.000 1.334 106 N HN 0.256 nan 8.380 nan 0.000 0.519 107 K N 0.715 120.742 120.400 -0.621 0.000 2.502 107 K HA 0.453 4.773 4.320 0.000 0.000 0.257 107 K C -2.826 173.448 176.600 -0.544 0.000 0.938 107 K CA -1.555 54.490 56.287 -0.403 0.000 0.819 107 K CB 3.102 35.487 32.500 -0.192 0.000 1.333 107 K HN -0.055 nan 8.250 nan 0.000 0.434 108 P HA 0.256 nan 4.420 nan 0.000 0.286 108 P C -1.281 175.976 177.300 -0.072 0.000 1.261 108 P CA -0.400 62.693 63.100 -0.012 0.000 0.821 108 P CB 1.245 33.056 31.700 0.186 0.000 1.013 109 E N 0.944 121.099 120.200 -0.076 0.000 2.292 109 E HA 0.491 4.841 4.350 0.000 0.000 0.272 109 E C -1.319 175.131 176.600 -0.250 0.000 0.881 109 E CA -0.925 55.349 56.400 -0.210 0.000 0.754 109 E CB 2.170 31.727 29.700 -0.238 0.000 1.201 109 E HN 0.240 nan 8.360 nan 0.000 0.425 110 L N 3.036 124.024 121.223 -0.392 0.000 2.356 110 L HA 0.477 4.817 4.340 0.000 0.000 0.277 110 L C -1.939 174.660 176.870 -0.452 0.000 0.996 110 L CA -0.479 54.190 54.840 -0.284 0.000 0.822 110 L CB 0.679 42.642 42.059 -0.160 0.000 1.256 110 L HN 0.435 nan 8.230 nan 0.000 0.413 111 Y N 3.219 123.519 120.300 -0.001 0.000 2.376 111 Y HA 0.556 5.106 4.550 0.000 0.000 0.340 111 Y C -0.203 175.705 175.900 0.013 0.000 0.965 111 Y CA -0.463 57.638 58.100 0.001 0.000 1.078 111 Y CB 1.839 40.314 38.460 0.024 0.000 1.193 111 Y HN 0.556 nan 8.280 nan 0.000 0.452 112 Q N 4.176 124.066 119.800 0.150 0.000 2.322 112 Q HA 0.739 5.079 4.340 0.000 0.000 0.265 112 Q C -1.664 174.437 176.000 0.168 0.000 0.985 112 Q CA -0.497 55.358 55.803 0.086 0.000 0.849 112 Q CB 1.092 29.785 28.738 -0.075 0.000 1.274 112 Q HN 0.763 nan 8.270 nan 0.000 0.449 113 I N 3.658 124.398 120.570 0.283 0.000 2.534 113 I HA 0.274 4.444 4.170 0.000 0.000 0.288 113 I C -0.783 175.459 176.117 0.208 0.000 1.077 113 I CA -1.040 60.383 61.300 0.204 0.000 1.051 113 I CB 1.847 39.926 38.000 0.132 0.000 1.234 113 I HN 0.692 nan 8.210 nan 0.000 0.425 114 D N 4.301 124.768 120.400 0.111 0.000 2.478 114 D HA 0.084 4.724 4.640 0.000 0.000 0.263 114 D C 0.898 177.138 176.300 -0.101 0.000 1.153 114 D CA -0.516 53.472 54.000 -0.020 0.000 1.038 114 D CB 0.417 41.239 40.800 0.037 0.000 1.120 114 D HN 0.641 nan 8.370 nan 0.000 0.564 115 Y N -1.386 118.815 120.300 -0.165 0.000 2.465 115 Y HA 0.012 4.562 4.550 0.000 0.000 0.289 115 Y C 1.363 177.192 175.900 -0.117 0.000 1.150 115 Y CA 0.793 58.791 58.100 -0.170 0.000 1.293 115 Y CB -0.472 37.897 38.460 -0.151 0.000 0.977 115 Y HN 0.211 nan 8.280 nan 0.000 0.556 116 L N 0.648 121.418 121.223 -0.755 0.000 2.558 116 L HA 0.297 4.637 4.340 0.000 0.000 0.225 116 L C 1.604 178.320 176.870 -0.258 0.000 1.128 116 L CA 0.617 55.127 54.840 -0.550 0.000 0.868 116 L CB -0.328 41.383 42.059 -0.580 0.000 1.006 116 L HN 0.585 nan 8.230 nan 0.000 0.454 117 G N 0.506 109.190 108.800 -0.193 0.000 2.142 117 G HA2 -0.222 3.738 3.960 0.000 0.000 0.225 117 G HA3 -0.222 3.738 3.960 0.000 0.000 0.225 117 G C 0.146 174.997 174.900 -0.082 0.000 1.015 117 G CA 0.032 45.068 45.100 -0.107 0.000 0.716 117 G HN 0.223 nan 8.290 nan 0.000 0.508 118 T N 0.937 115.439 114.554 -0.086 0.000 2.739 118 T HA 0.471 4.821 4.350 0.000 0.000 0.298 118 T C 0.248 174.949 174.700 0.002 0.000 0.929 118 T CA 0.140 62.211 62.100 -0.048 0.000 1.014 118 T CB 1.497 70.332 68.868 -0.054 0.000 0.914 118 T HN 0.467 nan 8.240 nan 0.000 0.509 119 K N 2.838 123.242 120.400 0.005 0.000 2.221 119 K HA 0.728 5.048 4.320 0.000 0.000 0.258 119 K C -1.416 175.211 176.600 0.045 0.000 0.944 119 K CA -0.737 55.572 56.287 0.038 0.000 0.823 119 K CB 1.548 34.058 32.500 0.017 0.000 1.113 119 K HN 0.383 nan 8.250 nan 0.000 0.431 120 V N 2.807 122.766 119.914 0.075 0.000 2.932 120 V HA 0.276 4.396 4.120 0.000 0.000 0.307 120 V C -1.475 174.662 176.094 0.073 0.000 1.147 120 V CA -0.717 61.611 62.300 0.046 0.000 0.951 120 V CB 2.059 33.872 31.823 -0.015 0.000 1.031 120 V HN 0.920 nan 8.190 nan 0.000 0.426 121 E N 4.963 125.184 120.200 0.036 0.000 2.216 121 E HA 0.668 5.018 4.350 0.000 0.000 0.279 121 E C -1.668 174.819 176.600 -0.188 0.000 0.997 121 E CA -0.347 56.000 56.400 -0.089 0.000 0.817 121 E CB 1.518 31.163 29.700 -0.090 0.000 1.096 121 E HN 0.625 nan 8.360 nan 0.000 0.393 122 L N 3.868 124.931 121.223 -0.266 0.000 2.409 122 L HA 0.354 4.694 4.340 0.000 0.000 0.255 122 L C -2.114 174.538 176.870 -0.364 0.000 1.027 122 L CA -1.980 52.656 54.840 -0.341 0.000 0.834 122 L CB 2.117 43.937 42.059 -0.399 0.000 1.426 122 L HN 0.341 nan 8.230 nan 0.000 0.411 123 P HA -0.036 nan 4.420 nan 0.000 0.218 123 P C -1.301 175.758 177.300 -0.401 0.000 1.152 123 P CA 1.154 63.961 63.100 -0.489 0.000 0.826 123 P CB 0.171 31.391 31.700 -0.799 0.000 0.790 124 Y N -4.258 115.775 120.300 -0.445 0.000 2.592 124 Y HA 0.774 5.324 4.550 0.000 0.000 0.334 124 Y C -0.347 175.421 175.900 -0.219 0.000 1.136 124 Y CA -1.569 56.358 58.100 -0.288 0.000 1.042 124 Y CB 0.610 38.895 38.460 -0.291 0.000 1.325 124 Y HN -0.054 nan 8.280 nan 0.000 0.457 125 G N 0.082 108.913 108.800 0.052 0.000 2.649 125 G HA2 0.903 4.863 3.960 0.000 0.000 0.290 125 G HA3 0.903 4.863 3.960 0.000 0.000 0.290 125 G C -2.026 172.982 174.900 0.181 0.000 1.426 125 G CA -0.530 44.627 45.100 0.095 0.000 0.794 125 G HN 1.521 nan 8.290 nan 0.000 0.483 126 A N -0.379 122.517 122.820 0.126 0.000 2.608 126 A HA 0.783 5.103 4.320 0.000 0.000 0.292 126 A C -1.610 175.885 177.584 -0.149 0.000 1.066 126 A CA -0.687 51.333 52.037 -0.030 0.000 0.676 126 A CB 1.354 20.330 19.000 -0.041 0.000 1.277 126 A HN 0.787 nan 8.150 nan 0.000 0.413 127 H N -0.236 118.847 119.070 0.022 0.000 2.616 127 H HA 0.719 5.275 4.556 0.000 0.000 0.353 127 H C 1.019 176.334 175.328 -0.021 0.000 1.170 127 H CA 0.719 56.775 56.048 0.013 0.000 1.212 127 H CB 1.666 31.447 29.762 0.033 0.000 1.653 127 H HN 1.904 nan 8.280 nan 0.000 0.537 128 G N 0.644 109.506 108.800 0.104 0.000 2.512 128 G HA2 -0.338 3.623 3.960 0.000 0.000 0.254 128 G HA3 -0.338 3.623 3.960 0.000 0.000 0.254 128 G C 0.113 174.967 174.900 -0.076 0.000 1.199 128 G CA 0.551 45.615 45.100 -0.059 0.000 0.941 128 G HN 0.569 nan 8.290 nan 0.000 0.569 129 Y N 1.686 122.069 120.300 0.139 0.000 2.510 129 Y HA 0.223 4.773 4.550 0.000 0.000 0.273 129 Y C 3.181 179.178 175.900 0.161 0.000 1.119 129 Y CA 1.318 59.530 58.100 0.187 0.000 1.286 129 Y CB -0.118 38.362 38.460 0.033 0.000 1.061 129 Y HN 0.409 nan 8.280 nan 0.000 0.542 130 S N -0.017 115.821 115.700 0.230 0.000 2.389 130 S HA -0.293 4.177 4.470 0.000 0.000 0.231 130 S C 2.448 177.003 174.600 -0.075 0.000 1.052 130 S CA 1.578 59.860 58.200 0.137 0.000 1.053 130 S CB -1.006 62.201 63.200 0.012 0.000 0.886 130 S HN 0.669 nan 8.310 nan 0.000 0.456 131 G N 0.335 108.875 108.800 -0.433 0.000 2.432 131 G HA2 -0.154 3.806 3.960 0.000 0.000 0.219 131 G HA3 -0.154 3.806 3.960 0.000 0.000 0.219 131 G C 1.081 175.454 174.900 -0.878 0.000 1.135 131 G CA 0.472 44.752 45.100 -1.368 0.000 0.767 131 G HN 0.498 nan 8.290 nan 0.000 0.550 132 F N -0.277 119.385 119.950 -0.480 0.000 2.250 132 F HA -0.047 4.480 4.527 0.000 0.000 0.301 132 F C 2.147 177.730 175.800 -0.362 0.000 1.077 132 F CA 1.168 58.928 58.000 -0.400 0.000 1.348 132 F CB -0.129 38.575 39.000 -0.495 0.000 1.040 132 F HN 0.211 nan 8.300 nan 0.000 0.509 133 Y N -1.942 118.417 120.300 0.099 0.000 2.524 133 Y HA 0.028 4.578 4.550 0.000 0.000 0.270 133 Y C 2.475 178.411 175.900 0.060 0.000 1.094 133 Y CA 0.855 59.004 58.100 0.082 0.000 1.276 133 Y CB -0.923 37.582 38.460 0.076 0.000 1.130 133 Y HN -0.005 nan 8.280 nan 0.000 0.536 134 T N -3.245 111.411 114.554 0.170 0.000 3.031 134 T HA -0.026 4.324 4.350 0.000 0.000 0.254 134 T C 1.643 176.492 174.700 0.248 0.000 1.060 134 T CA 0.353 62.552 62.100 0.164 0.000 1.135 134 T CB -0.630 68.316 68.868 0.130 0.000 0.896 134 T HN -0.009 nan 8.240 nan 0.000 0.472 135 F N 3.575 123.564 119.950 0.064 0.000 2.120 135 F HA -0.091 4.436 4.527 0.000 0.000 0.300 135 F C 3.032 178.857 175.800 0.041 0.000 1.095 135 F CA 0.800 58.837 58.000 0.061 0.000 1.249 135 F CB -1.375 37.640 39.000 0.026 0.000 0.995 135 F HN 0.426 nan 8.300 nan 0.000 0.480 136 S N 0.112 115.950 115.700 0.229 0.000 2.382 136 S HA -0.177 4.293 4.470 0.000 0.000 0.228 136 S C 2.147 176.797 174.600 0.083 0.000 1.027 136 S CA 1.115 59.388 58.200 0.122 0.000 0.991 136 S CB -0.994 62.258 63.200 0.086 0.000 0.823 136 S HN 0.413 nan 8.310 nan 0.000 0.469 137 L N 0.582 121.870 121.223 0.108 0.000 2.005 137 L HA -0.002 4.338 4.340 0.000 0.000 0.207 137 L C 2.721 179.622 176.870 0.051 0.000 1.072 137 L CA 1.218 56.120 54.840 0.104 0.000 0.744 137 L CB -0.680 41.474 42.059 0.158 0.000 0.895 137 L HN 0.306 nan 8.230 nan 0.000 0.433 138 L N -0.477 120.728 121.223 -0.028 0.000 2.017 138 L HA -0.236 4.104 4.340 0.000 0.000 0.208 138 L C 2.272 178.996 176.870 -0.243 0.000 1.073 138 L CA 1.123 55.774 54.840 -0.316 0.000 0.745 138 L CB -0.753 40.785 42.059 -0.867 0.000 0.894 138 L HN 0.261 nan 8.230 nan 0.000 0.432 139 D N -1.161 119.208 120.400 -0.051 0.000 2.190 139 D HA -0.236 4.404 4.640 0.000 0.000 0.200 139 D C 1.947 178.304 176.300 0.095 0.000 0.992 139 D CA 1.451 55.511 54.000 0.101 0.000 0.854 139 D CB -0.078 40.784 40.800 0.103 0.000 0.936 139 D HN 0.416 nan 8.370 nan 0.000 0.462 140 H N -0.226 118.779 119.070 -0.109 0.000 2.287 140 H HA 0.028 4.584 4.556 0.000 0.000 0.309 140 H C 1.644 176.848 175.328 -0.207 0.000 1.059 140 H CA 1.778 57.693 56.048 -0.222 0.000 1.357 140 H CB -0.281 29.216 29.762 -0.441 0.000 1.409 140 H HN 0.233 nan 8.280 nan 0.000 0.515 141 H N -1.954 117.059 119.070 -0.095 0.000 2.544 141 H HA 0.029 4.585 4.556 0.000 0.000 0.269 141 H C -0.052 175.217 175.328 -0.099 0.000 0.970 141 H CA 0.154 56.098 56.048 -0.175 0.000 1.219 141 H CB 0.008 29.708 29.762 -0.104 0.000 1.421 141 H HN 0.272 nan 8.280 nan 0.000 0.555 142 Y N 2.661 122.924 120.300 -0.062 0.000 2.712 142 Y HA 0.043 4.593 4.550 0.000 0.000 0.333 142 Y C -0.207 175.693 175.900 -0.001 0.000 1.225 142 Y CA -0.268 57.793 58.100 -0.065 0.000 1.499 142 Y CB 0.319 38.676 38.460 -0.171 0.000 1.288 142 Y HN 0.010 nan 8.280 nan 0.000 0.575 143 R N 6.786 126.700 120.500 -0.976 0.000 2.564 143 R HA 0.227 4.567 4.340 0.000 0.000 0.284 143 R C -2.264 173.512 176.300 -0.875 0.000 1.031 143 R CA -2.239 53.458 56.100 -0.672 0.000 0.904 143 R CB 1.418 31.532 30.300 -0.310 0.000 1.199 143 R HN 0.416 nan 8.270 nan 0.000 0.443 144 P HA -0.173 nan 4.420 nan 0.000 0.216 144 P C 0.456 177.685 177.300 -0.119 0.000 1.150 144 P CA 1.368 64.366 63.100 -0.171 0.000 0.843 144 P CB 0.292 31.985 31.700 -0.012 0.000 0.787 145 D N -2.438 117.883 120.400 -0.131 0.000 2.319 145 D HA -0.005 4.635 4.640 0.000 0.000 0.230 145 D C 0.631 176.880 176.300 -0.084 0.000 1.094 145 D CA -0.002 53.952 54.000 -0.077 0.000 0.856 145 D CB -1.008 39.756 40.800 -0.060 0.000 0.915 145 D HN 0.147 nan 8.370 nan 0.000 0.517 146 M N 0.922 120.440 119.600 -0.136 0.000 2.245 146 M HA 0.060 4.540 4.480 0.000 0.000 0.312 146 M C 0.804 177.083 176.300 -0.037 0.000 1.070 146 M CA 0.476 55.715 55.300 -0.102 0.000 1.162 146 M CB 0.613 33.133 32.600 -0.133 0.000 1.448 146 M HN 0.075 nan 8.290 nan 0.000 0.446 147 T N -1.873 112.668 114.554 -0.022 0.000 2.934 147 T HA 0.246 4.596 4.350 0.000 0.000 0.283 147 T C 0.929 175.640 174.700 0.018 0.000 1.005 147 T CA -0.893 61.207 62.100 -0.000 0.000 1.041 147 T CB 1.243 70.108 68.868 -0.005 0.000 1.042 147 T HN 0.678 nan 8.240 nan 0.000 0.505 148 T N 0.663 115.232 114.554 0.026 0.000 2.778 148 T HA -0.117 4.233 4.350 0.000 0.000 0.269 148 T C 1.705 176.432 174.700 0.045 0.000 1.050 148 T CA 1.863 63.986 62.100 0.040 0.000 1.137 148 T CB -0.358 68.530 68.868 0.032 0.000 0.860 148 T HN 0.822 nan 8.240 nan 0.000 0.468 149 E N 1.283 121.501 120.200 0.030 0.000 2.072 149 E HA -0.078 4.272 4.350 0.000 0.000 0.190 149 E C 2.113 178.730 176.600 0.028 0.000 0.982 149 E CA 1.195 57.613 56.400 0.030 0.000 0.803 149 E CB -0.118 29.590 29.700 0.013 0.000 0.755 149 E HN 0.564 nan 8.360 nan 0.000 0.453 150 E N -0.414 119.794 120.200 0.012 0.000 2.077 150 E HA -0.119 4.231 4.350 0.000 0.000 0.193 150 E C 2.052 178.668 176.600 0.026 0.000 0.989 150 E CA 0.889 57.289 56.400 0.000 0.000 0.800 150 E CB -0.334 29.351 29.700 -0.024 0.000 0.746 150 E HN 0.406 nan 8.360 nan 0.000 0.452 151 G N 1.864 110.692 108.800 0.047 0.000 2.511 151 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 151 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 151 G C 1.581 176.546 174.900 0.109 0.000 1.218 151 G CA 0.686 45.837 45.100 0.084 0.000 0.788 151 G HN 0.101 nan 8.290 nan 0.000 0.560 152 L N 0.521 121.818 121.223 0.124 0.000 2.197 152 L HA -0.144 4.196 4.340 0.000 0.000 0.215 152 L C 2.419 179.418 176.870 0.215 0.000 1.095 152 L CA 1.242 56.210 54.840 0.213 0.000 0.764 152 L CB -0.335 41.853 42.059 0.216 0.000 0.897 152 L HN 0.159 nan 8.230 nan 0.000 0.436 153 D N -0.459 120.003 120.400 0.104 0.000 2.120 153 D HA -0.124 4.516 4.640 0.000 0.000 0.202 153 D C 2.012 178.351 176.300 0.064 0.000 0.972 153 D CA 0.777 54.807 54.000 0.051 0.000 0.837 153 D CB -0.104 40.697 40.800 0.000 0.000 0.989 153 D HN 0.128 nan 8.370 nan 0.000 0.469 154 L N 0.938 122.201 121.223 0.066 0.000 2.131 154 L HA -0.037 4.303 4.340 0.000 0.000 0.210 154 L C 1.942 178.885 176.870 0.121 0.000 1.092 154 L CA 1.213 56.099 54.840 0.076 0.000 0.759 154 L CB -0.528 41.577 42.059 0.077 0.000 0.903 154 L HN 0.049 nan 8.230 nan 0.000 0.435 155 L N -0.559 120.759 121.223 0.158 0.000 2.027 155 L HA -0.228 4.112 4.340 0.000 0.000 0.206 155 L C 2.616 179.660 176.870 0.290 0.000 1.074 155 L CA 1.727 56.683 54.840 0.193 0.000 0.745 155 L CB -0.385 41.782 42.059 0.181 0.000 0.898 155 L HN 0.380 nan 8.230 nan 0.000 0.433 156 K N -0.184 120.443 120.400 0.377 0.000 2.103 156 K HA -0.262 4.058 4.320 0.000 0.000 0.207 156 K C 2.123 178.822 176.600 0.165 0.000 1.048 156 K CA 1.508 57.972 56.287 0.296 0.000 0.930 156 K CB -0.100 32.384 32.500 -0.026 0.000 0.716 156 K HN 0.206 nan 8.250 nan 0.000 0.444 157 L N 1.159 122.459 121.223 0.127 0.000 2.046 157 L HA -0.202 4.138 4.340 0.000 0.000 0.208 157 L C 2.270 179.218 176.870 0.131 0.000 1.077 157 L CA 1.591 56.494 54.840 0.105 0.000 0.747 157 L CB -0.655 41.461 42.059 0.095 0.000 0.896 157 L HN 0.318 nan 8.230 nan 0.000 0.432 158 C N -2.082 117.306 119.300 0.148 0.000 2.432 158 C HA -0.129 4.331 4.460 0.000 0.000 0.277 158 C C 2.715 177.795 174.990 0.150 0.000 1.249 158 C CA 0.822 59.925 59.018 0.143 0.000 1.725 158 C CB -0.843 26.974 27.740 0.129 0.000 2.028 158 C HN 0.426 nan 8.230 nan 0.000 0.477 159 V N 0.860 120.887 119.914 0.189 0.000 2.469 159 V HA -0.286 3.834 4.120 0.000 0.000 0.251 159 V C 2.448 178.681 176.094 0.232 0.000 1.064 159 V CA 1.904 64.352 62.300 0.248 0.000 1.066 159 V CB -0.838 31.197 31.823 0.352 0.000 0.667 159 V HN 0.656 nan 8.190 nan 0.000 0.461 160 Q N -0.440 119.457 119.800 0.160 0.000 2.083 160 Q HA -0.238 4.102 4.340 0.000 0.000 0.198 160 Q C 2.327 178.377 176.000 0.083 0.000 0.969 160 Q CA 1.590 57.455 55.803 0.103 0.000 0.838 160 Q CB -0.171 28.609 28.738 0.071 0.000 0.900 160 Q HN 0.615 nan 8.270 nan 0.000 0.436 161 E N 1.278 121.533 120.200 0.092 0.000 2.110 161 E HA -0.140 4.210 4.350 0.000 0.000 0.193 161 E C 1.736 178.342 176.600 0.011 0.000 0.988 161 E CA 0.977 57.420 56.400 0.071 0.000 0.804 161 E CB -0.182 29.586 29.700 0.113 0.000 0.745 161 E HN 0.298 nan 8.360 nan 0.000 0.458 162 L N 0.117 121.363 121.223 0.039 0.000 2.141 162 L HA -0.086 4.254 4.340 0.000 0.000 0.209 162 L C 2.279 179.191 176.870 0.072 0.000 1.094 162 L CA 1.358 56.180 54.840 -0.031 0.000 0.763 162 L CB -0.276 41.833 42.059 0.084 0.000 0.908 162 L HN 0.157 nan 8.230 nan 0.000 0.437 163 E N -0.311 119.962 120.200 0.122 0.000 2.285 163 E HA -0.192 4.158 4.350 0.000 0.000 0.194 163 E C 1.997 178.574 176.600 -0.039 0.000 0.997 163 E CA 0.561 56.967 56.400 0.010 0.000 0.845 163 E CB 0.227 29.906 29.700 -0.034 0.000 0.782 163 E HN 0.315 nan 8.360 nan 0.000 0.491 164 K N 0.372 120.754 120.400 -0.030 0.000 2.044 164 K HA 0.003 4.323 4.320 0.000 0.000 0.204 164 K C 1.888 178.453 176.600 -0.058 0.000 1.045 164 K CA 0.583 56.850 56.287 -0.034 0.000 0.951 164 K CB 0.371 32.867 32.500 -0.006 0.000 0.738 164 K HN -0.121 nan 8.250 nan 0.000 0.443 165 R N -0.038 120.398 120.500 -0.107 0.000 2.223 165 R HA 0.178 4.518 4.340 0.000 0.000 0.198 165 R C 0.716 176.874 176.300 -0.237 0.000 0.984 165 R CA 0.169 56.195 56.100 -0.124 0.000 1.018 165 R CB -0.038 30.243 30.300 -0.031 0.000 0.945 165 R HN 0.298 nan 8.270 nan 0.000 0.479 166 M N 2.165 121.528 119.600 -0.396 0.000 2.162 166 M HA 0.135 4.615 4.480 0.000 0.000 0.356 166 M C -1.398 174.851 176.300 -0.086 0.000 1.303 166 M CA -1.690 53.418 55.300 -0.320 0.000 1.116 166 M CB 1.338 33.731 32.600 -0.345 0.000 1.632 166 M HN -0.211 nan 8.290 nan 0.000 0.469 167 P HA -0.093 nan 4.420 nan 0.000 0.218 167 P C -0.230 177.074 177.300 0.007 0.000 1.146 167 P CA 1.277 64.372 63.100 -0.009 0.000 0.813 167 P CB 0.181 31.879 31.700 -0.003 0.000 0.778 168 M N -0.717 118.908 119.600 0.042 0.000 2.409 168 M HA 0.183 4.663 4.480 0.000 0.000 0.329 168 M C -0.031 176.304 176.300 0.058 0.000 1.180 168 M CA -0.603 54.734 55.300 0.061 0.000 1.053 168 M CB 0.934 33.593 32.600 0.098 0.000 1.586 168 M HN -0.255 nan 8.290 nan 0.000 0.461 169 D N 2.794 123.198 120.400 0.007 0.000 2.441 169 D HA 0.155 4.795 4.640 0.000 0.000 0.221 169 D C 0.159 176.436 176.300 -0.038 0.000 1.156 169 D CA -0.365 53.580 54.000 -0.092 0.000 0.896 169 D CB 0.106 40.855 40.800 -0.085 0.000 1.028 169 D HN 0.456 nan 8.370 nan 0.000 0.509 170 F N 1.706 121.657 119.950 0.001 0.000 2.769 170 F HA 0.264 4.791 4.527 0.000 0.000 0.304 170 F C 0.987 176.794 175.800 0.012 0.000 1.158 170 F CA -0.747 57.259 58.000 0.010 0.000 1.398 170 F CB -0.128 38.880 39.000 0.013 0.000 1.094 170 F HN -0.002 nan 8.300 nan 0.000 0.553 171 K N 1.049 121.346 120.400 -0.171 0.000 3.035 171 K HA -0.167 4.153 4.320 0.000 0.000 0.262 171 K C 0.802 177.391 176.600 -0.019 0.000 1.024 171 K CA 0.808 57.037 56.287 -0.097 0.000 0.748 171 K CB -2.155 30.348 32.500 0.005 0.000 1.247 171 K HN 1.137 nan 8.250 nan 0.000 0.482 172 G N -1.840 106.893 108.800 -0.112 0.000 2.855 172 G HA2 -0.187 3.773 3.960 0.000 0.000 0.352 172 G HA3 -0.187 3.773 3.960 0.000 0.000 0.352 172 G C -0.139 174.992 174.900 0.385 0.000 1.415 172 G CA -0.057 45.153 45.100 0.182 0.000 0.871 172 G HN 1.071 nan 8.290 nan 0.000 0.543 173 V N -2.253 117.824 119.914 0.273 0.000 3.046 173 V HA 0.873 4.993 4.120 0.000 0.000 0.316 173 V C 0.476 176.572 176.094 0.003 0.000 1.104 173 V CA -1.391 60.971 62.300 0.103 0.000 1.006 173 V CB 2.069 33.886 31.823 -0.009 0.000 1.058 173 V HN 1.015 nan 8.190 nan 0.000 0.440 174 I N 2.210 122.748 120.570 -0.052 0.000 2.354 174 I HA 0.528 4.698 4.170 0.000 0.000 0.292 174 I C -0.617 175.412 176.117 -0.148 0.000 0.989 174 I CA -0.792 60.468 61.300 -0.067 0.000 1.188 174 I CB 1.949 39.924 38.000 -0.040 0.000 1.342 174 I HN 0.470 nan 8.210 nan 0.000 0.457 175 V N 7.063 126.862 119.914 -0.190 0.000 2.547 175 V HA 0.490 4.610 4.120 0.000 0.000 0.299 175 V C -0.096 175.935 176.094 -0.107 0.000 1.040 175 V CA -0.698 61.464 62.300 -0.231 0.000 0.913 175 V CB 1.842 33.408 31.823 -0.429 0.000 0.992 175 V HN 0.654 nan 8.190 nan 0.000 0.449 176 K N 4.320 124.671 120.400 -0.081 0.000 2.469 176 K HA 0.700 5.020 4.320 0.000 0.000 0.254 176 K C -1.557 175.032 176.600 -0.019 0.000 0.939 176 K CA -0.709 55.555 56.287 -0.038 0.000 0.812 176 K CB 2.942 35.422 32.500 -0.033 0.000 1.301 176 K HN 0.468 nan 8.250 nan 0.000 0.433 177 I N 1.778 122.346 120.570 -0.003 0.000 2.509 177 I HA 0.385 4.555 4.170 0.000 0.000 0.293 177 I C -0.712 175.415 176.117 0.016 0.000 1.020 177 I CA -1.308 59.999 61.300 0.011 0.000 1.088 177 I CB 2.125 40.133 38.000 0.013 0.000 1.267 177 I HN 0.148 nan 8.210 nan 0.000 0.430 178 V N 4.634 124.572 119.914 0.039 0.000 2.444 178 V HA 0.462 4.582 4.120 0.000 0.000 0.294 178 V C -0.822 175.314 176.094 0.070 0.000 1.022 178 V CA -0.387 61.951 62.300 0.063 0.000 0.850 178 V CB 1.489 33.374 31.823 0.104 0.000 0.992 178 V HN 0.931 nan 8.190 nan 0.000 0.426 179 D N 2.848 123.238 120.400 -0.017 0.000 2.812 179 D HA 0.301 4.941 4.640 0.000 0.000 0.318 179 D C 0.900 176.867 176.300 -0.554 0.000 1.234 179 D CA -0.604 53.229 54.000 -0.278 0.000 0.989 179 D CB 0.830 41.494 40.800 -0.227 0.000 1.442 179 D HN 0.351 nan 8.370 nan 0.000 0.537 180 K N -0.689 119.018 120.400 -1.156 0.000 2.218 180 K HA -0.113 4.207 4.320 0.000 0.000 0.205 180 K C -0.258 176.249 176.600 -0.156 0.000 1.046 180 K CA 0.998 56.793 56.287 -0.819 0.000 0.933 180 K CB -0.473 31.670 32.500 -0.595 0.000 0.728 180 K HN 0.374 nan 8.250 nan 0.000 0.454 184 I N 1.240 121.760 120.570 -0.083 0.000 2.404 184 I HA 0.643 4.813 4.170 0.000 0.000 0.293 184 I C 0.122 176.220 176.117 -0.033 0.000 0.992 184 I CA -0.755 60.521 61.300 -0.040 0.000 1.149 184 I CB 2.095 40.074 38.000 -0.036 0.000 1.315 184 I HN 0.718 nan 8.210 nan 0.000 0.446 185 R N 4.581 125.069 120.500 -0.019 0.000 2.698 185 R HA 0.558 4.898 4.340 0.000 0.000 0.275 185 R C -1.414 174.882 176.300 -0.007 0.000 1.001 185 R CA -0.989 55.103 56.100 -0.013 0.000 0.896 185 R CB 1.741 32.034 30.300 -0.011 0.000 1.218 185 R HN 0.574 nan 8.270 nan 0.000 0.462 186 Q N 2.005 121.803 119.800 -0.003 0.000 2.290 186 Q HA 0.294 4.634 4.340 0.000 0.000 0.259 186 Q C -0.860 175.150 176.000 0.017 0.000 0.941 186 Q CA -0.877 54.926 55.803 0.000 0.000 0.912 186 Q CB 1.970 30.708 28.738 -0.001 0.000 1.244 186 Q HN 0.598 nan 8.270 nan 0.000 0.441 187 V N 5.348 125.278 119.914 0.027 0.000 1.973 187 V HA -0.047 4.073 4.120 0.000 0.000 0.255 187 V C 0.499 176.645 176.094 0.086 0.000 1.605 187 V CA 0.173 62.513 62.300 0.067 0.000 1.542 187 V CB -0.762 31.128 31.823 0.111 0.000 1.504 187 V HN 0.888 nan 8.190 nan 0.000 0.505 188 D N 1.571 122.007 120.400 0.059 0.000 2.421 188 D HA -0.198 4.442 4.640 0.000 0.000 0.223 188 D C 0.553 176.900 176.300 0.079 0.000 0.979 188 D CA 0.940 54.976 54.000 0.059 0.000 0.959 188 D CB -0.151 40.672 40.800 0.038 0.000 0.874 188 D HN 0.712 nan 8.370 nan 0.000 0.513 189 D N -1.117 119.344 120.400 0.102 0.000 2.441 189 D HA 0.095 4.735 4.640 0.000 0.000 0.287 189 D C -0.602 175.785 176.300 0.144 0.000 1.198 189 D CA -0.826 53.230 54.000 0.093 0.000 0.894 189 D CB -0.425 40.405 40.800 0.049 0.000 1.070 189 D HN 0.134 nan 8.370 nan 0.000 0.499 190 F N 0.819 120.778 119.950 0.015 0.000 2.817 190 F HA 0.117 4.644 4.527 0.000 0.000 0.333 190 F C 1.454 177.266 175.800 0.021 0.000 1.085 190 F CA -0.018 57.994 58.000 0.020 0.000 1.170 190 F CB 0.767 39.784 39.000 0.028 0.000 1.066 190 F HN -0.072 nan 8.300 nan 0.000 0.564 191 Q N 1.261 121.150 119.800 0.149 0.000 2.541 191 Q HA 0.261 4.601 4.340 0.000 0.000 0.215 191 Q C 0.356 176.351 176.000 -0.009 0.000 0.977 191 Q CA 0.865 56.718 55.803 0.083 0.000 0.934 191 Q CB 0.052 28.829 28.738 0.066 0.000 0.988 191 Q HN 0.280 nan 8.270 nan 0.000 0.521 192 A N -0.435 122.338 122.820 -0.077 0.000 2.281 192 A HA 0.098 4.418 4.320 0.000 0.000 0.234 192 A C -0.662 176.833 177.584 -0.149 0.000 1.844 192 A CA -0.632 51.340 52.037 -0.108 0.000 1.812 192 A CB -0.309 18.657 19.000 -0.056 0.000 0.856 192 A HN 0.149 nan 8.150 nan 0.000 0.917 193 Q N 0.000 119.630 119.800 -0.283 0.000 2.315 193 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 193 Q CA 0.000 55.642 55.803 -0.267 0.000 1.022 193 Q CB 0.000 28.531 28.738 -0.346 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481