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 3nzx_1_X 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 0.000 176.361 176.300 0.101 0.000 1.140 -1 M CA 0.000 55.362 55.300 0.103 0.000 0.988 -1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 I N 1.412 121.903 120.570 -0.132 0.000 2.325 2 I HA 0.319 4.489 4.170 0.000 0.000 0.291 2 I C -0.096 175.929 176.117 -0.153 0.000 1.019 2 I CA -0.528 60.634 61.300 -0.229 0.000 1.302 2 I CB 0.145 37.813 38.000 -0.554 0.000 1.401 2 I HN 0.253 nan 8.210 nan 0.000 0.485 3 I N 8.230 128.747 120.570 -0.088 0.000 2.448 3 I HA 0.422 4.592 4.170 0.000 0.000 0.281 3 I C -0.237 175.837 176.117 -0.070 0.000 1.027 3 I CA -0.582 60.684 61.300 -0.056 0.000 1.111 3 I CB 1.110 39.137 38.000 0.045 0.000 1.236 3 I HN 0.291 nan 8.210 nan 0.000 0.452 4 L N 4.758 125.918 121.223 -0.105 0.000 2.323 4 L HA 0.979 5.319 4.340 0.000 0.000 0.265 4 L C 0.267 177.093 176.870 -0.074 0.000 1.012 4 L CA -0.746 54.028 54.840 -0.110 0.000 0.820 4 L CB 2.506 44.485 42.059 -0.134 0.000 1.334 4 L HN 0.623 nan 8.230 nan 0.000 0.427 5 G N 1.439 110.210 108.800 -0.048 0.000 2.753 5 G HA2 0.659 4.619 3.960 0.000 0.000 0.297 5 G HA3 0.659 4.619 3.960 0.000 0.000 0.297 5 G C -2.115 172.802 174.900 0.028 0.000 1.430 5 G CA -0.326 44.767 45.100 -0.013 0.000 1.040 5 G HN 0.534 nan 8.290 nan 0.000 0.530 6 I N 1.099 121.697 120.570 0.048 0.000 2.548 6 I HA 0.613 4.783 4.170 0.000 0.000 0.287 6 I C -0.322 175.869 176.117 0.123 0.000 1.103 6 I CA -1.047 60.316 61.300 0.105 0.000 1.049 6 I CB 1.707 39.782 38.000 0.125 0.000 1.232 6 I HN 0.513 nan 8.210 nan 0.000 0.429 7 R N 7.840 128.419 120.500 0.132 0.000 2.196 7 R HA 0.588 4.928 4.340 0.000 0.000 0.340 7 R C -0.659 175.802 176.300 0.267 0.000 1.043 7 R CA -0.500 55.683 56.100 0.139 0.000 0.883 7 R CB 0.833 31.163 30.300 0.050 0.000 1.078 7 R HN 0.619 nan 8.270 nan 0.000 0.462 8 V N 1.647 121.683 119.914 0.203 0.000 4.219 8 V HA 0.326 4.446 4.120 0.000 0.000 0.275 8 V C 0.081 176.245 176.094 0.116 0.000 1.240 8 V CA -0.814 61.590 62.300 0.172 0.000 0.821 8 V CB 0.073 31.964 31.823 0.112 0.000 1.250 8 V HN 0.717 nan 8.190 nan 0.000 0.428 9 Q N 0.419 120.260 119.800 0.069 0.000 2.244 9 Q HA 0.147 4.487 4.340 0.000 0.000 0.278 9 Q C 0.736 176.790 176.000 0.090 0.000 1.093 9 Q CA 1.017 56.855 55.803 0.058 0.000 0.916 9 Q CB -0.272 28.486 28.738 0.034 0.000 1.159 9 Q HN 0.705 nan 8.270 nan 0.000 0.384 10 K N 1.376 121.741 120.400 -0.059 0.000 6.552 10 K HA -0.367 3.953 4.320 0.000 0.000 0.431 10 K C 0.286 176.834 176.600 -0.086 0.000 0.629 10 K CA 2.388 58.635 56.287 -0.067 0.000 1.394 10 K CB -1.641 30.807 32.500 -0.087 0.000 0.877 10 K HN 0.833 nan 8.250 nan 0.000 0.885 11 S N 0.053 115.868 115.700 0.192 0.000 2.747 11 S HA 0.634 5.104 4.470 0.000 0.000 0.300 11 S C -0.300 174.385 174.600 0.142 0.000 1.121 11 S CA -1.008 57.308 58.200 0.195 0.000 0.995 11 S CB 2.326 65.600 63.200 0.122 0.000 1.113 11 S HN 0.145 nan 8.310 nan 0.000 0.547 12 V N 1.329 121.319 119.914 0.126 0.000 2.531 12 V HA 0.511 4.631 4.120 0.000 0.000 0.301 12 V C -1.165 174.969 176.094 0.067 0.000 1.034 12 V CA -0.608 61.744 62.300 0.087 0.000 0.865 12 V CB 1.053 32.920 31.823 0.073 0.000 0.995 12 V HN 0.787 nan 8.190 nan 0.000 0.424 13 I N 5.544 126.146 120.570 0.053 0.000 2.377 13 I HA 0.492 4.662 4.170 0.000 0.000 0.293 13 I C -0.294 175.819 176.117 -0.007 0.000 0.987 13 I CA -0.265 61.048 61.300 0.022 0.000 1.185 13 I CB 1.610 39.625 38.000 0.026 0.000 1.341 13 I HN 0.369 nan 8.210 nan 0.000 0.455 14 L N 5.754 126.956 121.223 -0.035 0.000 2.343 14 L HA 0.791 5.131 4.340 0.000 0.000 0.278 14 L C -0.282 176.518 176.870 -0.117 0.000 0.996 14 L CA -0.713 54.092 54.840 -0.060 0.000 0.831 14 L CB 1.628 43.663 42.059 -0.042 0.000 1.232 14 L HN 0.708 nan 8.230 nan 0.000 0.413 15 A N 2.614 125.347 122.820 -0.145 0.000 2.303 15 A HA 0.828 5.148 4.320 0.000 0.000 0.320 15 A C -0.465 177.015 177.584 -0.173 0.000 1.192 15 A CA -0.381 51.531 52.037 -0.209 0.000 0.821 15 A CB 1.133 19.975 19.000 -0.263 0.000 1.188 15 A HN 0.599 nan 8.150 nan 0.000 0.492 16 S N 1.217 116.818 115.700 -0.164 0.000 2.614 16 S HA 0.512 4.982 4.470 0.000 0.000 0.288 16 S C 0.049 174.591 174.600 -0.097 0.000 1.137 16 S CA -0.536 57.577 58.200 -0.145 0.000 0.992 16 S CB 1.565 64.665 63.200 -0.167 0.000 1.026 16 S HN 1.234 nan 8.310 nan 0.000 0.486 17 S N 2.451 118.100 115.700 -0.086 0.000 2.558 17 S HA 0.132 4.602 4.470 0.000 0.000 0.287 17 S C 0.557 175.199 174.600 0.071 0.000 1.321 17 S CA -0.258 57.971 58.200 0.048 0.000 1.048 17 S CB 0.380 63.609 63.200 0.049 0.000 0.844 17 S HN 0.739 nan 8.310 nan 0.000 0.512 18 K N 0.856 121.332 120.400 0.128 0.000 2.393 18 K HA 0.241 4.561 4.320 0.000 0.000 0.193 18 K C 0.774 177.421 176.600 0.079 0.000 1.026 18 K CA 0.362 56.695 56.287 0.078 0.000 1.064 18 K CB 0.168 32.709 32.500 0.068 0.000 0.833 18 K HN 0.741 nan 8.250 nan 0.000 0.521 19 A N 1.337 124.223 122.820 0.109 0.000 2.340 19 A HA 0.406 4.726 4.320 0.000 0.000 0.268 19 A C -0.232 177.400 177.584 0.080 0.000 1.100 19 A CA -0.284 51.807 52.037 0.089 0.000 0.803 19 A CB 0.742 19.804 19.000 0.104 0.000 1.043 19 A HN -0.010 nan 8.150 nan 0.000 0.488 20 V N 2.600 122.553 119.914 0.065 0.000 2.445 20 V HA 0.352 4.472 4.120 0.000 0.000 0.283 20 V C -0.277 175.849 176.094 0.053 0.000 1.014 20 V CA -0.337 62.000 62.300 0.062 0.000 0.852 20 V CB 1.345 33.203 31.823 0.059 0.000 1.021 20 V HN 0.948 nan 8.190 nan 0.000 0.435 21 T N 5.328 119.915 114.554 0.056 0.000 2.797 21 T HA 0.606 4.956 4.350 0.000 0.000 0.279 21 T C -0.265 174.460 174.700 0.042 0.000 0.991 21 T CA -0.734 61.394 62.100 0.047 0.000 0.979 21 T CB 1.377 70.276 68.868 0.052 0.000 0.943 21 T HN 0.348 nan 8.240 nan 0.000 0.444 22 R N 2.317 122.838 120.500 0.034 0.000 2.422 22 R HA 0.568 4.908 4.340 0.000 0.000 0.307 22 R C 0.937 177.252 176.300 0.024 0.000 1.004 22 R CA -0.105 56.013 56.100 0.029 0.000 0.882 22 R CB 0.880 31.196 30.300 0.027 0.000 1.164 22 R HN 1.032 nan 8.270 nan 0.000 0.489 23 G N 2.597 111.412 108.800 0.024 0.000 2.595 23 G HA2 -0.390 3.570 3.960 0.000 0.000 0.297 23 G HA3 -0.390 3.570 3.960 0.000 0.000 0.297 23 G C 0.652 175.563 174.900 0.020 0.000 1.181 23 G CA 0.445 45.557 45.100 0.020 0.000 0.963 23 G HN 0.498 nan 8.290 nan 0.000 0.541 24 I N 2.301 122.881 120.570 0.016 0.000 3.603 24 I HA 0.444 4.614 4.170 0.000 0.000 0.297 24 I C 0.846 176.972 176.117 0.014 0.000 1.269 24 I CA 1.016 62.324 61.300 0.014 0.000 1.361 24 I CB 0.222 38.228 38.000 0.011 0.000 1.063 24 I HN 0.363 nan 8.210 nan 0.000 0.448 25 S N -0.501 115.209 115.700 0.017 0.000 2.513 25 S HA 0.522 4.992 4.470 0.000 0.000 0.299 25 S C -0.498 174.114 174.600 0.021 0.000 1.087 25 S CA -0.618 57.592 58.200 0.016 0.000 1.012 25 S CB 2.381 65.590 63.200 0.014 0.000 1.044 25 S HN -0.174 nan 8.310 nan 0.000 0.485 26 V N 4.573 124.499 119.914 0.019 0.000 2.299 26 V HA 0.146 4.266 4.120 0.000 0.000 0.255 26 V C 1.188 177.295 176.094 0.023 0.000 1.100 26 V CA -0.059 62.255 62.300 0.024 0.000 0.938 26 V CB -0.444 31.391 31.823 0.019 0.000 1.139 26 V HN 0.844 nan 8.190 nan 0.000 0.490 27 L N 2.346 123.586 121.223 0.027 0.000 2.131 27 L HA 0.026 4.366 4.340 0.000 0.000 0.210 27 L C 1.166 178.053 176.870 0.027 0.000 1.092 27 L CA 1.445 56.301 54.840 0.026 0.000 0.759 27 L CB -0.173 41.904 42.059 0.029 0.000 0.903 27 L HN 0.532 nan 8.230 nan 0.000 0.435 28 K N -0.213 120.206 120.400 0.031 0.000 2.546 28 K HA 0.145 4.465 4.320 0.000 0.000 0.264 28 K C -1.383 175.237 176.600 0.034 0.000 0.937 28 K CA -0.407 55.899 56.287 0.032 0.000 0.833 28 K CB 1.737 34.260 32.500 0.037 0.000 1.378 28 K HN -0.088 nan 8.250 nan 0.000 0.432 29 D N 0.457 120.875 120.400 0.030 0.000 2.599 29 D HA 0.056 4.696 4.640 0.000 0.000 0.249 29 D C -0.275 176.045 176.300 0.033 0.000 1.313 29 D CA -0.230 53.788 54.000 0.031 0.000 0.815 29 D CB 0.467 41.278 40.800 0.018 0.000 1.077 29 D HN 0.308 nan 8.370 nan 0.000 0.492 30 S N -1.156 114.564 115.700 0.034 0.000 2.941 30 S HA 0.199 4.669 4.470 0.000 0.000 0.248 30 S C -0.599 174.021 174.600 0.033 0.000 0.962 30 S CA -0.858 57.361 58.200 0.032 0.000 1.092 30 S CB -0.116 63.100 63.200 0.027 0.000 1.113 30 S HN 0.002 nan 8.310 nan 0.000 0.512 31 D N 2.161 122.583 120.400 0.037 0.000 2.308 31 D HA 0.311 4.951 4.640 0.000 0.000 0.251 31 D C -0.801 175.510 176.300 0.018 0.000 1.127 31 D CA 0.277 54.300 54.000 0.039 0.000 0.876 31 D CB 0.925 41.756 40.800 0.052 0.000 1.176 31 D HN 0.193 nan 8.370 nan 0.000 0.446 32 D N 3.210 123.621 120.400 0.019 0.000 2.467 32 D HA 0.113 4.753 4.640 0.000 0.000 0.220 32 D C -0.516 175.751 176.300 -0.055 0.000 1.103 32 D CA -0.446 53.544 54.000 -0.016 0.000 0.886 32 D CB 0.485 41.287 40.800 0.004 0.000 1.025 32 D HN 0.293 nan 8.370 nan 0.000 0.514 33 K N 2.242 122.529 120.400 -0.189 0.000 3.216 33 K HA 0.156 4.476 4.320 0.000 0.000 0.277 33 K C 0.045 176.056 176.600 -0.981 0.000 1.246 33 K CA -0.004 55.948 56.287 -0.558 0.000 1.227 33 K CB 0.383 32.603 32.500 -0.466 0.000 1.487 33 K HN 0.161 nan 8.250 nan 0.000 0.341 34 T N -0.070 114.207 114.554 -0.462 0.000 2.894 34 T HA 0.437 4.787 4.350 0.000 0.000 0.309 34 T C -1.680 173.114 174.700 0.157 0.000 1.208 34 T CA -0.898 61.079 62.100 -0.204 0.000 1.016 34 T CB 1.092 69.884 68.868 -0.126 0.000 1.192 34 T HN 0.081 nan 8.240 nan 0.000 0.491 35 R N 2.527 123.162 120.500 0.225 0.000 2.564 35 R HA 0.298 4.638 4.340 0.000 0.000 0.284 35 R C -0.923 175.435 176.300 0.097 0.000 1.031 35 R CA -0.733 55.475 56.100 0.181 0.000 0.904 35 R CB 1.840 32.262 30.300 0.203 0.000 1.199 35 R HN 0.768 nan 8.270 nan 0.000 0.443 36 Q N 4.123 123.955 119.800 0.053 0.000 2.323 36 Q HA 0.191 4.531 4.340 0.000 0.000 0.257 36 Q C 0.253 176.261 176.000 0.014 0.000 1.022 36 Q CA -0.062 55.757 55.803 0.026 0.000 0.919 36 Q CB 0.697 29.439 28.738 0.006 0.000 1.220 36 Q HN 0.657 nan 8.270 nan 0.000 0.427 37 L N 2.344 123.575 121.223 0.013 0.000 2.131 37 L HA 0.058 4.398 4.340 0.000 0.000 0.206 37 L C 0.766 177.623 176.870 -0.021 0.000 1.087 37 L CA 0.521 55.353 54.840 -0.013 0.000 0.767 37 L CB -0.202 41.848 42.059 -0.014 0.000 0.917 37 L HN 0.692 nan 8.230 nan 0.000 0.441 38 S N -3.336 112.361 115.700 -0.006 0.000 2.588 38 S HA 0.357 4.827 4.470 0.000 0.000 0.269 38 S C -2.336 172.256 174.600 -0.012 0.000 1.157 38 S CA -1.119 57.079 58.200 -0.003 0.000 0.824 38 S CB 1.489 64.693 63.200 0.006 0.000 1.126 38 S HN -0.253 nan 8.310 nan 0.000 0.464 39 P HA -0.189 nan 4.420 nan 0.000 0.218 39 P C 0.297 177.390 177.300 -0.345 0.000 1.150 39 P CA 1.840 64.830 63.100 -0.184 0.000 0.841 39 P CB -0.367 31.218 31.700 -0.190 0.000 0.784 40 H N -2.490 116.588 119.070 0.014 0.000 2.581 40 H HA 0.325 4.881 4.556 0.000 0.000 0.275 40 H C -0.250 175.116 175.328 0.064 0.000 1.126 40 H CA -0.013 56.066 56.048 0.051 0.000 1.097 40 H CB 0.294 30.106 29.762 0.084 0.000 1.626 40 H HN -0.051 nan 8.280 nan 0.000 0.565 41 T N 1.553 116.173 114.554 0.110 0.000 2.881 41 T HA 0.381 4.731 4.350 0.000 0.000 0.291 41 T C -1.192 173.546 174.700 0.065 0.000 0.990 41 T CA -0.563 61.593 62.100 0.094 0.000 0.976 41 T CB 1.689 70.600 68.868 0.071 0.000 0.970 41 T HN 0.016 nan 8.240 nan 0.000 0.438 42 L N 3.701 124.969 121.223 0.075 0.000 2.346 42 L HA 0.830 5.170 4.340 0.000 0.000 0.274 42 L C -0.928 175.992 176.870 0.084 0.000 1.007 42 L CA -0.808 54.069 54.840 0.062 0.000 0.818 42 L CB 1.790 43.874 42.059 0.042 0.000 1.284 42 L HN 0.758 nan 8.230 nan 0.000 0.424 43 M N 3.771 123.430 119.600 0.097 0.000 2.259 43 M HA 0.570 5.050 4.480 0.000 0.000 0.304 43 M C -0.998 175.380 176.300 0.128 0.000 1.019 43 M CA -0.317 55.068 55.300 0.142 0.000 0.922 43 M CB 1.747 34.458 32.600 0.185 0.000 1.600 43 M HN 0.785 nan 8.290 nan 0.000 0.433 44 S N 3.861 119.598 115.700 0.061 0.000 2.608 44 S HA 0.917 5.387 4.470 0.000 0.000 0.291 44 S C -0.824 173.764 174.600 -0.021 0.000 1.146 44 S CA -0.603 57.507 58.200 -0.150 0.000 1.043 44 S CB 1.266 64.394 63.200 -0.119 0.000 1.037 44 S HN 0.633 nan 8.310 nan 0.000 0.520 45 F N -1.970 118.024 119.950 0.074 0.000 2.654 45 F HA 0.934 5.461 4.527 0.000 0.000 0.308 45 F C -0.743 175.078 175.800 0.034 0.000 1.108 45 F CA -1.304 56.736 58.000 0.066 0.000 0.957 45 F CB 1.127 40.182 39.000 0.092 0.000 1.309 45 F HN 0.937 nan 8.300 nan 0.000 0.446 46 A N 0.940 123.895 122.820 0.224 0.000 2.574 46 A HA 1.003 5.323 4.320 0.000 0.000 0.297 46 A C -0.317 177.299 177.584 0.054 0.000 1.062 46 A CA -0.170 51.945 52.037 0.129 0.000 0.686 46 A CB 1.307 20.335 19.000 0.046 0.000 1.285 46 A HN 2.456 nan 8.150 nan 0.000 0.403 47 G N 0.045 108.867 108.800 0.037 0.000 2.441 47 G HA2 0.450 4.410 3.960 0.000 0.000 0.222 47 G HA3 0.450 4.410 3.960 0.000 0.000 0.222 47 G C -0.928 173.960 174.900 -0.022 0.000 1.254 47 G CA -0.015 45.063 45.100 -0.037 0.000 0.959 47 G HN 1.213 nan 8.290 nan 0.000 0.474 48 E N 1.349 121.518 120.200 -0.052 0.000 2.417 48 E HA 0.534 4.884 4.350 0.000 0.000 0.261 48 E C 1.532 178.136 176.600 0.008 0.000 1.000 48 E CA 1.277 57.658 56.400 -0.032 0.000 0.919 48 E CB 0.876 30.542 29.700 -0.055 0.000 0.955 48 E HN 1.509 nan 8.360 nan 0.000 0.455 49 A N 4.500 127.329 122.820 0.016 0.000 1.865 49 A HA -0.349 3.971 4.320 0.000 0.000 0.244 49 A C 1.925 179.531 177.584 0.037 0.000 1.984 49 A CA 2.910 54.965 52.037 0.031 0.000 0.785 49 A CB -1.683 17.331 19.000 0.023 0.000 0.849 49 A HN 0.801 nan 8.150 nan 0.000 0.501 50 G N -2.016 106.804 108.800 0.032 0.000 2.441 50 G HA2 0.026 3.986 3.960 0.000 0.000 0.212 50 G HA3 0.026 3.986 3.960 0.000 0.000 0.212 50 G C 1.028 175.962 174.900 0.057 0.000 1.164 50 G CA 1.087 46.211 45.100 0.040 0.000 0.811 50 G HN 0.492 nan 8.290 nan 0.000 0.535 51 D N 0.691 121.138 120.400 0.079 0.000 2.158 51 D HA -0.125 4.515 4.640 0.000 0.000 0.197 51 D C 2.422 178.759 176.300 0.062 0.000 0.995 51 D CA 1.361 55.458 54.000 0.161 0.000 0.846 51 D CB -0.649 40.255 40.800 0.172 0.000 0.941 51 D HN 0.187 nan 8.370 nan 0.000 0.456 52 T N 0.416 114.974 114.554 0.006 0.000 2.544 52 T HA -0.157 4.193 4.350 0.000 0.000 0.264 52 T C 2.134 176.636 174.700 -0.330 0.000 1.096 52 T CA 1.746 63.806 62.100 -0.067 0.000 1.181 52 T CB -0.349 68.564 68.868 0.075 0.000 0.864 52 T HN -0.049 nan 8.240 nan 0.000 0.415 53 V N 1.586 121.354 119.914 -0.244 0.000 2.379 53 V HA -0.114 4.006 4.120 0.000 0.000 0.245 53 V C 2.805 178.776 176.094 -0.205 0.000 1.044 53 V CA 1.406 63.511 62.300 -0.324 0.000 1.036 53 V CB -0.620 31.151 31.823 -0.087 0.000 0.664 53 V HN 0.437 nan 8.190 nan 0.000 0.453 54 Q N -0.682 119.077 119.800 -0.068 0.000 2.077 54 Q HA -0.261 4.079 4.340 0.000 0.000 0.206 54 Q C 2.140 178.117 176.000 -0.039 0.000 0.989 54 Q CA 2.321 58.127 55.803 0.005 0.000 0.853 54 Q CB -0.551 28.255 28.738 0.114 0.000 0.907 54 Q HN 0.694 nan 8.270 nan 0.000 0.418 55 F N 0.797 120.551 119.950 -0.327 0.000 2.075 55 F HA -0.215 4.312 4.527 0.000 0.000 0.297 55 F C 2.281 177.926 175.800 -0.259 0.000 1.113 55 F CA 1.438 59.143 58.000 -0.492 0.000 1.218 55 F CB -0.262 38.325 39.000 -0.687 0.000 0.984 55 F HN 0.079 nan 8.300 nan 0.000 0.472 56 A N 0.370 122.973 122.820 -0.361 0.000 1.869 56 A HA -0.300 4.020 4.320 0.000 0.000 0.218 56 A C 2.071 179.499 177.584 -0.260 0.000 1.203 56 A CA 2.282 54.078 52.037 -0.401 0.000 0.638 56 A CB -1.175 17.375 19.000 -0.749 0.000 0.831 56 A HN 0.597 nan 8.150 nan 0.000 0.450 57 E N -1.929 118.162 120.200 -0.182 0.000 2.110 57 E HA -0.214 4.136 4.350 0.000 0.000 0.193 57 E C 1.881 178.445 176.600 -0.060 0.000 0.988 57 E CA 1.411 57.762 56.400 -0.083 0.000 0.804 57 E CB -0.313 29.366 29.700 -0.034 0.000 0.745 57 E HN 0.818 nan 8.360 nan 0.000 0.458 58 Y N 1.490 121.667 120.300 -0.205 0.000 2.145 58 Y HA -0.223 4.327 4.550 0.000 0.000 0.286 58 Y C 1.962 177.755 175.900 -0.178 0.000 1.145 58 Y CA 1.229 59.228 58.100 -0.168 0.000 1.148 58 Y CB -0.122 38.224 38.460 -0.190 0.000 0.981 58 Y HN -0.054 nan 8.280 nan 0.000 0.507 59 I N 0.922 121.186 120.570 -0.509 0.000 2.252 59 I HA -0.296 3.874 4.170 0.000 0.000 0.245 59 I C 2.494 178.447 176.117 -0.273 0.000 1.102 59 I CA 1.736 62.757 61.300 -0.464 0.000 1.385 59 I CB -1.483 36.240 38.000 -0.461 0.000 1.064 59 I HN 0.432 nan 8.210 nan 0.000 0.414 60 Q N 1.107 120.788 119.800 -0.199 0.000 2.045 60 Q HA -0.237 4.103 4.340 0.000 0.000 0.206 60 Q C 2.339 178.266 176.000 -0.123 0.000 0.991 60 Q CA 2.651 58.382 55.803 -0.119 0.000 0.851 60 Q CB -0.085 28.612 28.738 -0.068 0.000 0.911 60 Q HN 0.454 nan 8.270 nan 0.000 0.418 61 A N 0.783 123.529 122.820 -0.123 0.000 1.873 61 A HA -0.302 4.018 4.320 0.000 0.000 0.218 61 A C 1.790 179.297 177.584 -0.128 0.000 1.193 61 A CA 2.109 54.089 52.037 -0.094 0.000 0.629 61 A CB -1.089 17.880 19.000 -0.051 0.000 0.826 61 A HN 0.618 nan 8.150 nan 0.000 0.447 62 N N -0.297 118.269 118.700 -0.223 0.000 2.120 62 N HA -0.107 4.633 4.740 0.000 0.000 0.188 62 N C 1.506 176.875 175.510 -0.235 0.000 1.024 62 N CA 1.587 54.498 53.050 -0.231 0.000 0.852 62 N CB -0.197 38.111 38.487 -0.298 0.000 1.003 62 N HN 0.408 nan 8.380 nan 0.000 0.424 63 I N 1.162 121.581 120.570 -0.252 0.000 2.252 63 I HA -0.207 3.963 4.170 0.000 0.000 0.245 63 I C 1.995 178.067 176.117 -0.075 0.000 1.102 63 I CA 1.331 62.503 61.300 -0.212 0.000 1.385 63 I CB -1.242 36.643 38.000 -0.191 0.000 1.064 63 I HN 0.303 nan 8.210 nan 0.000 0.414 64 Q N 0.060 119.821 119.800 -0.064 0.000 2.124 64 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 64 Q C 2.286 178.281 176.000 -0.008 0.000 0.977 64 Q CA 1.273 57.061 55.803 -0.025 0.000 0.850 64 Q CB -0.289 28.432 28.738 -0.029 0.000 0.901 64 Q HN 0.344 nan 8.270 nan 0.000 0.429 65 L N -0.347 120.862 121.223 -0.023 0.000 2.046 65 L HA -0.195 4.145 4.340 0.000 0.000 0.208 65 L C 2.108 178.973 176.870 -0.008 0.000 1.077 65 L CA 1.737 56.565 54.840 -0.020 0.000 0.747 65 L CB -0.678 41.363 42.059 -0.030 0.000 0.896 65 L HN 0.182 nan 8.230 nan 0.000 0.432 66 Y N -0.291 119.939 120.300 -0.117 0.000 2.145 66 Y HA -0.273 4.277 4.550 0.000 0.000 0.286 66 Y C 2.649 178.517 175.900 -0.053 0.000 1.145 66 Y CA 2.026 60.063 58.100 -0.105 0.000 1.148 66 Y CB -0.258 38.100 38.460 -0.170 0.000 0.981 66 Y HN 0.259 nan 8.280 nan 0.000 0.507 67 S N 0.598 116.422 115.700 0.207 0.000 2.365 67 S HA -0.247 4.223 4.470 0.000 0.000 0.225 67 S C 1.969 176.601 174.600 0.055 0.000 1.039 67 S CA 1.897 60.184 58.200 0.146 0.000 1.033 67 S CB -0.535 62.714 63.200 0.081 0.000 0.887 67 S HN 0.485 nan 8.310 nan 0.000 0.447 68 I N 0.706 121.283 120.570 0.011 0.000 2.353 68 I HA -0.116 4.054 4.170 0.000 0.000 0.248 68 I C 2.727 178.817 176.117 -0.046 0.000 1.119 68 I CA 0.877 62.170 61.300 -0.011 0.000 1.417 68 I CB -0.263 37.728 38.000 -0.014 0.000 1.078 68 I HN 0.214 nan 8.210 nan 0.000 0.421 69 R N 0.957 121.398 120.500 -0.098 0.000 2.075 69 R HA -0.188 4.152 4.340 0.000 0.000 0.232 69 R C 1.723 177.926 176.300 -0.162 0.000 1.126 69 R CA 1.605 57.618 56.100 -0.144 0.000 0.963 69 R CB 0.108 30.278 30.300 -0.216 0.000 0.858 69 R HN 0.143 nan 8.270 nan 0.000 0.435 70 E N 0.082 120.162 120.200 -0.200 0.000 2.472 70 E HA -0.011 4.339 4.350 0.000 0.000 0.196 70 E C -0.650 175.960 176.600 0.017 0.000 1.033 70 E CA 0.247 56.564 56.400 -0.139 0.000 0.886 70 E CB 0.335 29.896 29.700 -0.232 0.000 0.944 70 E HN 0.245 nan 8.360 nan 0.000 0.492 71 D N -0.173 120.253 120.400 0.044 0.000 2.697 71 D HA -0.280 4.360 4.640 0.000 0.000 0.235 71 D C -1.402 175.028 176.300 0.216 0.000 1.167 71 D CA 0.728 54.783 54.000 0.091 0.000 0.656 71 D CB -1.126 39.708 40.800 0.057 0.000 1.025 71 D HN 0.240 nan 8.370 nan 0.000 0.419 72 Y N -0.620 119.712 120.300 0.052 0.000 2.641 72 Y HA 0.407 4.957 4.550 0.000 0.000 0.333 72 Y C -1.253 174.715 175.900 0.113 0.000 1.174 72 Y CA -1.061 57.086 58.100 0.079 0.000 1.057 72 Y CB 1.310 39.825 38.460 0.091 0.000 1.322 72 Y HN 0.009 nan 8.280 nan 0.000 0.457 73 E N 4.365 124.396 120.200 -0.282 0.000 2.129 73 E HA 0.416 4.766 4.350 0.000 0.000 0.268 73 E C -1.305 175.191 176.600 -0.174 0.000 0.900 73 E CA -0.575 55.733 56.400 -0.154 0.000 0.755 73 E CB 0.842 30.458 29.700 -0.140 0.000 1.117 73 E HN 0.699 nan 8.360 nan 0.000 0.410 74 L N 3.447 124.623 121.223 -0.079 0.000 2.485 74 L HA 0.015 4.355 4.340 0.000 0.000 0.275 74 L C 0.808 177.620 176.870 -0.097 0.000 1.207 74 L CA 0.065 54.831 54.840 -0.123 0.000 0.855 74 L CB 0.586 42.434 42.059 -0.351 0.000 1.114 74 L HN 0.646 nan 8.230 nan 0.000 0.485 75 S N 2.661 118.328 115.700 -0.055 0.000 2.580 75 S HA 0.112 4.582 4.470 0.000 0.000 0.266 75 S C -1.839 172.749 174.600 -0.021 0.000 1.354 75 S CA -1.040 57.140 58.200 -0.033 0.000 1.008 75 S CB 0.618 63.815 63.200 -0.005 0.000 0.898 75 S HN 0.440 nan 8.310 nan 0.000 0.555 76 P HA -0.118 nan 4.420 nan 0.000 0.217 76 P C 1.845 179.171 177.300 0.043 0.000 1.150 76 P CA 0.840 63.998 63.100 0.097 0.000 0.832 76 P CB 0.001 31.815 31.700 0.190 0.000 0.787 77 Q N -0.102 119.736 119.800 0.063 0.000 2.084 77 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 77 Q C 2.006 177.905 176.000 -0.168 0.000 0.978 77 Q CA 2.208 57.965 55.803 -0.076 0.000 0.844 77 Q CB -0.854 27.921 28.738 0.062 0.000 0.898 77 Q HN 0.111 nan 8.270 nan 0.000 0.426 78 A N -0.207 122.556 122.820 -0.095 0.000 1.873 78 A HA -0.104 4.216 4.320 0.000 0.000 0.215 78 A C 2.377 179.894 177.584 -0.112 0.000 1.186 78 A CA 1.541 53.517 52.037 -0.102 0.000 0.616 78 A CB -0.731 18.201 19.000 -0.112 0.000 0.823 78 A HN 0.246 nan 8.150 nan 0.000 0.442 79 V N 1.018 120.857 119.914 -0.125 0.000 2.343 79 V HA -0.254 3.866 4.120 0.000 0.000 0.247 79 V C 3.054 179.128 176.094 -0.033 0.000 1.051 79 V CA 2.424 64.671 62.300 -0.088 0.000 1.036 79 V CB -0.887 30.889 31.823 -0.078 0.000 0.654 79 V HN 0.838 nan 8.190 nan 0.000 0.451 80 S N -0.496 115.098 115.700 -0.177 0.000 2.368 80 S HA -0.196 4.274 4.470 0.000 0.000 0.224 80 S C 2.075 176.572 174.600 -0.172 0.000 1.029 80 S CA 1.771 59.811 58.200 -0.267 0.000 0.988 80 S CB -0.553 62.137 63.200 -0.850 0.000 0.838 80 S HN 0.488 nan 8.310 nan 0.000 0.462 81 S N 1.088 116.690 115.700 -0.164 0.000 2.382 81 S HA 0.025 4.495 4.470 0.000 0.000 0.228 81 S C 1.321 175.928 174.600 0.012 0.000 1.027 81 S CA 1.303 59.458 58.200 -0.076 0.000 0.991 81 S CB -0.632 62.533 63.200 -0.058 0.000 0.823 81 S HN 0.660 nan 8.310 nan 0.000 0.469 82 F N 1.986 121.876 119.950 -0.100 0.000 2.146 82 F HA -0.083 4.444 4.527 0.000 0.000 0.298 82 F C 2.025 177.811 175.800 -0.024 0.000 1.096 82 F CA 0.941 58.901 58.000 -0.067 0.000 1.275 82 F CB -0.245 38.690 39.000 -0.108 0.000 1.008 82 F HN -0.046 nan 8.300 nan 0.000 0.480 83 V N 1.126 121.047 119.914 0.012 0.000 2.427 83 V HA -0.239 3.881 4.120 0.000 0.000 0.248 83 V C 2.595 178.694 176.094 0.009 0.000 1.051 83 V CA 2.077 64.374 62.300 -0.004 0.000 1.048 83 V CB -0.744 31.150 31.823 0.118 0.000 0.666 83 V HN 0.319 nan 8.190 nan 0.000 0.456 84 R N -0.180 120.311 120.500 -0.016 0.000 2.073 84 R HA -0.234 4.106 4.340 0.000 0.000 0.234 84 R C 2.438 178.714 176.300 -0.040 0.000 1.134 84 R CA 2.173 58.264 56.100 -0.015 0.000 0.952 84 R CB -0.266 30.017 30.300 -0.029 0.000 0.850 84 R HN 0.593 nan 8.270 nan 0.000 0.433 85 Q N -0.026 119.726 119.800 -0.080 0.000 2.124 85 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 85 Q C 1.736 177.682 176.000 -0.091 0.000 0.977 85 Q CA 1.493 57.245 55.803 -0.085 0.000 0.850 85 Q CB 0.146 28.827 28.738 -0.095 0.000 0.901 85 Q HN 0.283 nan 8.270 nan 0.000 0.429 86 E N 0.419 120.525 120.200 -0.157 0.000 2.051 86 E HA -0.179 4.171 4.350 0.000 0.000 0.192 86 E C 2.079 178.744 176.600 0.108 0.000 0.991 86 E CA 0.999 57.379 56.400 -0.034 0.000 0.799 86 E CB -0.234 29.442 29.700 -0.042 0.000 0.748 86 E HN 0.436 nan 8.360 nan 0.000 0.449 87 L N 0.254 121.529 121.223 0.088 0.000 2.093 87 L HA -0.093 4.247 4.340 0.000 0.000 0.208 87 L C 2.441 179.303 176.870 -0.012 0.000 1.085 87 L CA 0.967 55.817 54.840 0.015 0.000 0.755 87 L CB -0.403 41.628 42.059 -0.047 0.000 0.904 87 L HN 0.041 nan 8.230 nan 0.000 0.435 88 A N -0.264 122.542 122.820 -0.023 0.000 2.015 88 A HA -0.125 4.195 4.320 0.000 0.000 0.219 88 A C 1.280 178.849 177.584 -0.024 0.000 1.163 88 A CA 0.823 52.837 52.037 -0.038 0.000 0.646 88 A CB -0.316 18.660 19.000 -0.039 0.000 0.806 88 A HN 0.249 nan 8.150 nan 0.000 0.448 89 K N 0.449 120.847 120.400 -0.004 0.000 2.083 89 K HA 0.263 4.583 4.320 0.000 0.000 0.246 89 K C -0.134 176.468 176.600 0.002 0.000 1.160 89 K CA -0.166 56.123 56.287 0.002 0.000 1.060 89 K CB -0.131 32.381 32.500 0.019 0.000 1.417 89 K HN 0.385 nan 8.250 nan 0.000 0.329 90 R N -0.467 120.014 120.500 -0.031 0.000 3.863 90 R HA -0.205 4.135 4.340 0.000 0.000 0.313 90 R C 0.189 176.470 176.300 -0.032 0.000 1.202 90 R CA 0.977 57.059 56.100 -0.029 0.000 0.852 90 R CB -2.164 28.120 30.300 -0.027 0.000 1.292 90 R HN 0.689 nan 8.270 nan 0.000 0.519 91 S N -1.277 114.398 115.700 -0.042 0.000 2.758 91 S HA 0.411 4.881 4.470 0.000 0.000 0.292 91 S C 1.124 175.687 174.600 -0.062 0.000 1.131 91 S CA -0.720 57.446 58.200 -0.056 0.000 0.997 91 S CB 2.202 65.354 63.200 -0.079 0.000 1.111 91 S HN 0.312 nan 8.310 nan 0.000 0.552 92 R N 0.387 120.846 120.500 -0.068 0.000 2.097 92 R HA -0.049 4.291 4.340 0.000 0.000 0.236 92 R C 0.768 177.022 176.300 -0.075 0.000 1.135 92 R CA 1.447 57.509 56.100 -0.064 0.000 0.934 92 R CB -0.100 30.161 30.300 -0.065 0.000 0.846 92 R HN 0.714 nan 8.270 nan 0.000 0.431 93 R N 0.855 121.288 120.500 -0.112 0.000 2.412 93 R HA 0.330 4.670 4.340 0.000 0.000 0.304 93 R C -2.584 173.606 176.300 -0.183 0.000 1.066 93 R CA -1.960 54.065 56.100 -0.125 0.000 0.923 93 R CB 1.633 31.855 30.300 -0.130 0.000 1.156 93 R HN 0.080 nan 8.270 nan 0.000 0.513 94 P HA 0.006 nan 4.420 nan 0.000 0.272 94 P C -1.147 176.086 177.300 -0.112 0.000 1.223 94 P CA -0.093 62.944 63.100 -0.105 0.000 0.784 94 P CB 0.401 32.107 31.700 0.010 0.000 0.923 95 Y N 0.982 121.231 120.300 -0.086 0.000 2.480 95 Y HA 0.102 4.652 4.550 0.000 0.000 0.341 95 Y C 1.156 176.966 175.900 -0.149 0.000 1.031 95 Y CA 0.536 58.544 58.100 -0.154 0.000 1.295 95 Y CB 0.146 38.420 38.460 -0.311 0.000 1.162 95 Y HN 0.277 nan 8.280 nan 0.000 0.523 96 Q N 3.521 123.318 119.800 -0.004 0.000 2.835 96 Q HA 0.404 4.744 4.340 0.000 0.000 0.235 96 Q C -1.150 174.751 176.000 -0.165 0.000 1.313 96 Q CA -0.321 55.381 55.803 -0.168 0.000 1.053 96 Q CB 0.439 29.023 28.738 -0.256 0.000 1.443 96 Q HN 0.371 nan 8.270 nan 0.000 0.576 97 V N 1.741 121.571 119.914 -0.141 0.000 2.760 97 V HA 0.404 4.524 4.120 0.000 0.000 0.309 97 V C -0.444 175.571 176.094 -0.131 0.000 1.077 97 V CA -1.104 61.105 62.300 -0.152 0.000 0.910 97 V CB 2.253 33.923 31.823 -0.256 0.000 1.008 97 V HN 0.565 nan 8.190 nan 0.000 0.424 98 N N 2.239 120.845 118.700 -0.156 0.000 2.361 98 N HA 0.796 5.536 4.740 0.000 0.000 0.302 98 N C -0.759 174.649 175.510 -0.169 0.000 1.074 98 N CA -0.307 52.513 53.050 -0.383 0.000 0.850 98 N CB 2.687 40.628 38.487 -0.910 0.000 1.228 98 N HN 0.688 nan 8.380 nan 0.000 0.491 99 V N -1.148 118.774 119.914 0.013 0.000 3.114 99 V HA 0.665 4.785 4.120 0.000 0.000 0.308 99 V C -1.084 175.242 176.094 0.388 0.000 1.168 99 V CA -0.920 61.541 62.300 0.269 0.000 1.015 99 V CB 2.269 34.274 31.823 0.303 0.000 1.050 99 V HN 0.425 nan 8.190 nan 0.000 0.433 100 L N 3.005 124.395 121.223 0.279 0.000 2.356 100 L HA 0.633 4.973 4.340 0.000 0.000 0.277 100 L C -0.974 176.003 176.870 0.177 0.000 0.996 100 L CA -0.485 54.474 54.840 0.198 0.000 0.822 100 L CB 2.043 44.171 42.059 0.116 0.000 1.256 100 L HN 0.603 nan 8.230 nan 0.000 0.413 101 I N 2.559 123.249 120.570 0.199 0.000 2.382 101 I HA 0.411 4.581 4.170 0.000 0.000 0.285 101 I C 0.327 176.560 176.117 0.194 0.000 1.007 101 I CA -0.323 61.099 61.300 0.202 0.000 1.142 101 I CB 1.843 39.981 38.000 0.230 0.000 1.289 101 I HN 0.621 nan 8.210 nan 0.000 0.453 102 G N 4.089 112.968 108.800 0.132 0.000 2.422 102 G HA2 0.709 4.669 3.960 0.000 0.000 0.317 102 G HA3 0.709 4.669 3.960 0.000 0.000 0.317 102 G C -0.538 174.433 174.900 0.118 0.000 1.210 102 G CA -0.555 44.605 45.100 0.100 0.000 0.930 102 G HN 0.748 nan 8.290 nan 0.000 0.468 103 G N 0.060 108.935 108.800 0.126 0.000 2.696 103 G HA2 0.495 4.455 3.960 0.000 0.000 0.295 103 G HA3 0.495 4.455 3.960 0.000 0.000 0.295 103 G C -2.022 172.965 174.900 0.145 0.000 1.398 103 G CA -0.761 44.429 45.100 0.150 0.000 0.920 103 G HN 0.558 nan 8.290 nan 0.000 0.492 104 Y N 1.610 121.966 120.300 0.094 0.000 2.353 104 Y HA 0.378 4.928 4.550 0.000 0.000 0.340 104 Y C 0.763 176.664 175.900 0.002 0.000 0.972 104 Y CA -0.483 57.652 58.100 0.059 0.000 1.157 104 Y CB 1.699 40.216 38.460 0.094 0.000 1.157 104 Y HN 0.640 nan 8.280 nan 0.000 0.495 105 D N 2.243 122.418 120.400 -0.375 0.000 2.196 105 D HA -0.077 4.563 4.640 0.000 0.000 0.228 105 D C -0.031 176.144 176.300 -0.208 0.000 1.028 105 D CA 1.163 55.030 54.000 -0.221 0.000 0.924 105 D CB 0.209 40.900 40.800 -0.182 0.000 1.025 105 D HN 0.564 nan 8.370 nan 0.000 0.438 106 N N 1.114 119.743 118.700 -0.117 0.000 3.209 106 N HA 0.135 4.875 4.740 0.000 0.000 0.309 106 N C -0.875 174.499 175.510 -0.226 0.000 1.384 106 N CA 0.154 53.167 53.050 -0.061 0.000 1.173 106 N CB 0.595 39.139 38.487 0.096 0.000 1.460 106 N HN 0.245 nan 8.380 nan 0.000 0.534 107 K N 0.765 120.806 120.400 -0.598 0.000 2.543 107 K HA 0.381 4.701 4.320 0.000 0.000 0.255 107 K C -2.859 173.377 176.600 -0.607 0.000 0.934 107 K CA -1.399 54.626 56.287 -0.437 0.000 0.810 107 K CB 3.229 35.604 32.500 -0.209 0.000 1.315 107 K HN -0.011 nan 8.250 nan 0.000 0.433 108 P HA 0.209 nan 4.420 nan 0.000 0.277 108 P C -1.157 176.061 177.300 -0.136 0.000 1.240 108 P CA -0.261 62.744 63.100 -0.158 0.000 0.798 108 P CB 1.144 32.882 31.700 0.063 0.000 0.979 109 E N 0.709 120.840 120.200 -0.116 0.000 2.314 109 E HA 0.498 4.848 4.350 0.000 0.000 0.272 109 E C -1.344 175.117 176.600 -0.231 0.000 0.884 109 E CA -0.906 55.363 56.400 -0.219 0.000 0.753 109 E CB 2.052 31.610 29.700 -0.237 0.000 1.213 109 E HN 0.220 nan 8.360 nan 0.000 0.432 110 L N 3.183 124.186 121.223 -0.366 0.000 2.372 110 L HA 0.455 4.795 4.340 0.000 0.000 0.274 110 L C -1.992 174.644 176.870 -0.390 0.000 0.988 110 L CA -0.512 54.180 54.840 -0.247 0.000 0.833 110 L CB 0.622 42.604 42.059 -0.130 0.000 1.236 110 L HN 0.437 nan 8.230 nan 0.000 0.410 111 Y N 3.152 123.458 120.300 0.009 0.000 2.364 111 Y HA 0.581 5.132 4.550 0.000 0.000 0.340 111 Y C -0.032 175.885 175.900 0.029 0.000 0.975 111 Y CA -0.383 57.724 58.100 0.013 0.000 1.089 111 Y CB 1.801 40.279 38.460 0.030 0.000 1.192 111 Y HN 0.545 nan 8.280 nan 0.000 0.454 112 Q N 3.890 123.790 119.800 0.167 0.000 2.322 112 Q HA 0.709 5.049 4.340 0.000 0.000 0.265 112 Q C -1.698 174.411 176.000 0.181 0.000 0.985 112 Q CA -0.563 55.308 55.803 0.112 0.000 0.849 112 Q CB 1.147 29.860 28.738 -0.043 0.000 1.274 112 Q HN 0.766 nan 8.270 nan 0.000 0.449 113 I N 3.706 124.452 120.570 0.295 0.000 2.534 113 I HA 0.246 4.416 4.170 0.000 0.000 0.288 113 I C -0.734 175.535 176.117 0.253 0.000 1.077 113 I CA -0.918 60.517 61.300 0.225 0.000 1.051 113 I CB 1.868 39.963 38.000 0.158 0.000 1.234 113 I HN 0.671 nan 8.210 nan 0.000 0.425 114 D N 4.308 124.813 120.400 0.175 0.000 2.432 114 D HA 0.076 4.716 4.640 0.000 0.000 0.258 114 D C 0.882 177.185 176.300 0.006 0.000 1.146 114 D CA -0.489 53.566 54.000 0.092 0.000 1.015 114 D CB 0.433 41.318 40.800 0.142 0.000 1.107 114 D HN 0.641 nan 8.370 nan 0.000 0.529 115 Y N -1.331 118.896 120.300 -0.122 0.000 2.556 115 Y HA 0.014 4.564 4.550 0.000 0.000 0.290 115 Y C 1.334 177.181 175.900 -0.089 0.000 1.149 115 Y CA 0.681 58.698 58.100 -0.139 0.000 1.329 115 Y CB -0.476 37.900 38.460 -0.140 0.000 0.975 115 Y HN 0.205 nan 8.280 nan 0.000 0.561 116 L N 0.746 121.582 121.223 -0.646 0.000 2.554 116 L HA 0.312 4.652 4.340 0.000 0.000 0.226 116 L C 1.560 178.297 176.870 -0.222 0.000 1.137 116 L CA 0.598 55.141 54.840 -0.495 0.000 0.863 116 L CB -0.443 41.327 42.059 -0.482 0.000 0.985 116 L HN 0.562 nan 8.230 nan 0.000 0.451 117 G N 0.571 109.282 108.800 -0.149 0.000 2.164 117 G HA2 -0.212 3.748 3.960 0.000 0.000 0.212 117 G HA3 -0.212 3.748 3.960 0.000 0.000 0.212 117 G C 0.096 174.963 174.900 -0.054 0.000 1.031 117 G CA -0.061 44.995 45.100 -0.074 0.000 0.730 117 G HN 0.219 nan 8.290 nan 0.000 0.501 118 T N 0.904 115.428 114.554 -0.050 0.000 2.727 118 T HA 0.502 4.852 4.350 0.000 0.000 0.298 118 T C 0.196 174.909 174.700 0.021 0.000 0.942 118 T CA 0.072 62.157 62.100 -0.024 0.000 0.997 118 T CB 1.654 70.504 68.868 -0.029 0.000 0.917 118 T HN 0.451 nan 8.240 nan 0.000 0.487 119 K N 2.708 123.120 120.400 0.020 0.000 2.207 119 K HA 0.757 5.077 4.320 0.000 0.000 0.255 119 K C -1.532 175.101 176.600 0.057 0.000 0.941 119 K CA -0.775 55.544 56.287 0.053 0.000 0.825 119 K CB 1.744 34.265 32.500 0.035 0.000 1.119 119 K HN 0.392 nan 8.250 nan 0.000 0.430 120 V N 2.706 122.673 119.914 0.089 0.000 2.969 120 V HA 0.260 4.380 4.120 0.000 0.000 0.304 120 V C -1.519 174.621 176.094 0.077 0.000 1.192 120 V CA -0.713 61.618 62.300 0.052 0.000 0.962 120 V CB 2.031 33.840 31.823 -0.024 0.000 1.045 120 V HN 0.907 nan 8.190 nan 0.000 0.428 121 E N 5.267 125.483 120.200 0.027 0.000 2.197 121 E HA 0.631 4.981 4.350 0.000 0.000 0.281 121 E C -1.661 174.829 176.600 -0.183 0.000 0.995 121 E CA -0.286 56.036 56.400 -0.129 0.000 0.808 121 E CB 1.436 31.034 29.700 -0.169 0.000 1.093 121 E HN 0.637 nan 8.360 nan 0.000 0.394 122 L N 4.143 125.225 121.223 -0.235 0.000 2.409 122 L HA 0.380 4.720 4.340 0.000 0.000 0.255 122 L C -2.074 174.622 176.870 -0.290 0.000 1.027 122 L CA -2.051 52.623 54.840 -0.276 0.000 0.834 122 L CB 2.099 43.988 42.059 -0.283 0.000 1.426 122 L HN 0.313 nan 8.230 nan 0.000 0.411 123 P HA -0.032 nan 4.420 nan 0.000 0.218 123 P C -1.283 175.848 177.300 -0.281 0.000 1.152 123 P CA 1.118 63.998 63.100 -0.367 0.000 0.826 123 P CB 0.166 31.496 31.700 -0.616 0.000 0.790 124 Y N -3.788 116.361 120.300 -0.253 0.000 2.552 124 Y HA 0.791 5.341 4.550 0.000 0.000 0.337 124 Y C -0.274 175.647 175.900 0.035 0.000 1.094 124 Y CA -1.679 56.338 58.100 -0.138 0.000 1.028 124 Y CB 0.703 39.052 38.460 -0.186 0.000 1.321 124 Y HN -0.124 nan 8.280 nan 0.000 0.456 125 G N 0.215 109.098 108.800 0.139 0.000 2.695 125 G HA2 0.908 4.868 3.960 0.000 0.000 0.290 125 G HA3 0.908 4.868 3.960 0.000 0.000 0.290 125 G C -1.936 172.932 174.900 -0.054 0.000 1.410 125 G CA -0.673 44.520 45.100 0.155 0.000 0.844 125 G HN 1.378 nan 8.290 nan 0.000 0.478 126 A N 0.081 122.836 122.820 -0.108 0.000 2.604 126 A HA 0.765 5.085 4.320 0.000 0.000 0.295 126 A C -1.701 175.771 177.584 -0.186 0.000 1.067 126 A CA -0.680 51.221 52.037 -0.227 0.000 0.683 126 A CB 1.550 20.286 19.000 -0.439 0.000 1.281 126 A HN 0.751 nan 8.150 nan 0.000 0.407 127 H N -0.065 119.008 119.070 0.005 0.000 2.569 127 H HA 0.707 5.263 4.556 0.000 0.000 0.357 127 H C 0.826 176.160 175.328 0.009 0.000 1.153 127 H CA 0.685 56.753 56.048 0.033 0.000 1.193 127 H CB 1.725 31.508 29.762 0.035 0.000 1.602 127 H HN 1.948 nan 8.280 nan 0.000 0.523 128 G N 1.208 110.105 108.800 0.161 0.000 2.542 128 G HA2 -0.325 3.635 3.960 0.000 0.000 0.235 128 G HA3 -0.325 3.635 3.960 0.000 0.000 0.235 128 G C 0.234 175.171 174.900 0.062 0.000 1.286 128 G CA 0.294 45.388 45.100 -0.011 0.000 0.904 128 G HN 0.553 nan 8.290 nan 0.000 0.577 129 Y N 1.513 121.941 120.300 0.213 0.000 2.421 129 Y HA 0.020 4.570 4.550 0.000 0.000 0.292 129 Y C 3.298 179.368 175.900 0.283 0.000 1.136 129 Y CA 1.705 59.956 58.100 0.252 0.000 1.255 129 Y CB -0.494 38.034 38.460 0.114 0.000 0.991 129 Y HN 0.422 nan 8.280 nan 0.000 0.552 130 S N -0.228 115.661 115.700 0.315 0.000 2.365 130 S HA -0.234 4.236 4.470 0.000 0.000 0.225 130 S C 2.542 177.213 174.600 0.118 0.000 1.039 130 S CA 1.343 59.675 58.200 0.221 0.000 1.033 130 S CB -1.139 62.069 63.200 0.014 0.000 0.887 130 S HN 0.638 nan 8.310 nan 0.000 0.447 131 G N 0.749 109.532 108.800 -0.028 0.000 2.507 131 G HA2 -0.242 3.718 3.960 0.000 0.000 0.221 131 G HA3 -0.242 3.718 3.960 0.000 0.000 0.221 131 G C 1.087 175.949 174.900 -0.062 0.000 1.119 131 G CA 0.851 45.778 45.100 -0.288 0.000 0.751 131 G HN 0.495 nan 8.290 nan 0.000 0.574 132 F N -0.556 119.403 119.950 0.015 0.000 2.269 132 F HA 0.022 4.549 4.527 0.000 0.000 0.301 132 F C 2.085 177.798 175.800 -0.145 0.000 1.082 132 F CA 1.117 59.062 58.000 -0.092 0.000 1.360 132 F CB -0.095 38.752 39.000 -0.256 0.000 1.041 132 F HN 0.259 nan 8.300 nan 0.000 0.512 133 Y N -2.434 117.980 120.300 0.190 0.000 2.444 133 Y HA 0.086 4.636 4.550 0.000 0.000 0.252 133 Y C 2.295 178.217 175.900 0.036 0.000 1.091 133 Y CA 0.563 58.731 58.100 0.113 0.000 1.276 133 Y CB -0.713 37.806 38.460 0.097 0.000 1.170 133 Y HN -0.031 nan 8.280 nan 0.000 0.517 134 T N -3.386 111.229 114.554 0.102 0.000 3.037 134 T HA 0.009 4.359 4.350 0.000 0.000 0.252 134 T C 1.418 176.064 174.700 -0.089 0.000 1.073 134 T CA 0.369 62.440 62.100 -0.048 0.000 1.091 134 T CB -0.553 68.207 68.868 -0.179 0.000 0.935 134 T HN 0.047 nan 8.240 nan 0.000 0.488 135 F N 3.246 123.240 119.950 0.074 0.000 2.186 135 F HA 0.055 4.582 4.527 0.000 0.000 0.299 135 F C 2.955 178.806 175.800 0.085 0.000 1.090 135 F CA 0.915 58.971 58.000 0.093 0.000 1.307 135 F CB -0.612 38.409 39.000 0.035 0.000 1.019 135 F HN 0.352 nan 8.300 nan 0.000 0.489 136 S N -0.381 115.463 115.700 0.240 0.000 2.414 136 S HA -0.075 4.395 4.470 0.000 0.000 0.227 136 S C 2.118 176.800 174.600 0.137 0.000 1.022 136 S CA 0.446 58.742 58.200 0.161 0.000 0.958 136 S CB -0.843 62.427 63.200 0.116 0.000 0.797 136 S HN 0.349 nan 8.310 nan 0.000 0.493 137 L N 1.013 122.320 121.223 0.141 0.000 1.970 137 L HA -0.064 4.276 4.340 0.000 0.000 0.212 137 L C 2.566 179.540 176.870 0.173 0.000 1.071 137 L CA 1.697 56.651 54.840 0.189 0.000 0.751 137 L CB -0.542 41.608 42.059 0.152 0.000 0.889 137 L HN 0.357 nan 8.230 nan 0.000 0.432 138 L N -0.745 120.467 121.223 -0.019 0.000 2.083 138 L HA -0.258 4.082 4.340 0.000 0.000 0.209 138 L C 2.095 178.848 176.870 -0.194 0.000 1.083 138 L CA 1.037 55.696 54.840 -0.300 0.000 0.752 138 L CB -0.726 40.735 42.059 -0.997 0.000 0.899 138 L HN 0.284 nan 8.230 nan 0.000 0.433 139 D N -1.198 119.222 120.400 0.033 0.000 2.265 139 D HA -0.208 4.432 4.640 0.000 0.000 0.208 139 D C 1.922 178.322 176.300 0.166 0.000 0.977 139 D CA 1.166 55.283 54.000 0.195 0.000 0.871 139 D CB 0.082 41.001 40.800 0.198 0.000 0.925 139 D HN 0.392 nan 8.370 nan 0.000 0.485 140 H N -0.881 118.169 119.070 -0.033 0.000 2.316 140 H HA 0.095 4.651 4.556 0.000 0.000 0.314 140 H C 0.948 176.147 175.328 -0.215 0.000 1.057 140 H CA 1.352 57.296 56.048 -0.172 0.000 1.402 140 H CB -0.177 29.386 29.762 -0.332 0.000 1.443 140 H HN 0.149 nan 8.280 nan 0.000 0.559 141 H N -1.363 117.705 119.070 -0.003 0.000 2.547 141 H HA 0.096 4.652 4.556 0.000 0.000 0.274 141 H C -0.684 174.634 175.328 -0.018 0.000 1.024 141 H CA 0.003 56.004 56.048 -0.079 0.000 1.155 141 H CB -0.356 29.386 29.762 -0.034 0.000 1.344 141 H HN 0.270 nan 8.280 nan 0.000 0.598 142 Y N 1.540 121.819 120.300 -0.035 0.000 2.361 142 Y HA 0.456 5.006 4.550 0.000 0.000 0.332 142 Y C -0.558 175.359 175.900 0.029 0.000 1.101 142 Y CA -1.215 56.872 58.100 -0.022 0.000 1.137 142 Y CB 0.700 39.104 38.460 -0.094 0.000 1.207 142 Y HN -0.053 nan 8.280 nan 0.000 0.463 143 R N 6.086 126.072 120.500 -0.855 0.000 2.621 143 R HA 0.271 4.611 4.340 0.000 0.000 0.284 143 R C -2.392 173.395 176.300 -0.855 0.000 0.998 143 R CA -2.349 53.391 56.100 -0.601 0.000 0.895 143 R CB 1.418 31.547 30.300 -0.284 0.000 1.195 143 R HN 0.463 nan 8.270 nan 0.000 0.450 144 P HA -0.141 nan 4.420 nan 0.000 0.218 144 P C 0.472 177.704 177.300 -0.114 0.000 1.148 144 P CA 1.220 64.226 63.100 -0.158 0.000 0.822 144 P CB 0.280 31.983 31.700 0.006 0.000 0.784 145 D N -2.048 118.279 120.400 -0.121 0.000 2.328 145 D HA -0.015 4.625 4.640 0.000 0.000 0.226 145 D C 0.585 176.841 176.300 -0.074 0.000 1.066 145 D CA -0.009 53.949 54.000 -0.069 0.000 0.861 145 D CB -1.006 39.763 40.800 -0.051 0.000 0.912 145 D HN 0.150 nan 8.370 nan 0.000 0.521 146 M N 1.297 120.822 119.600 -0.125 0.000 2.250 146 M HA 0.060 4.540 4.480 0.000 0.000 0.337 146 M C 0.871 177.155 176.300 -0.027 0.000 1.161 146 M CA 0.288 55.535 55.300 -0.089 0.000 1.088 146 M CB 0.665 33.188 32.600 -0.130 0.000 1.639 146 M HN 0.037 nan 8.290 nan 0.000 0.447 147 T N -1.035 113.512 114.554 -0.012 0.000 2.816 147 T HA 0.165 4.515 4.350 0.000 0.000 0.282 147 T C 1.071 175.785 174.700 0.024 0.000 0.993 147 T CA -0.717 61.388 62.100 0.008 0.000 0.994 147 T CB 0.813 69.684 68.868 0.004 0.000 1.025 147 T HN 0.683 nan 8.240 nan 0.000 0.529 148 T N 0.253 114.827 114.554 0.033 0.000 2.788 148 T HA -0.097 4.253 4.350 0.000 0.000 0.268 148 T C 1.812 176.538 174.700 0.045 0.000 1.044 148 T CA 1.701 63.828 62.100 0.045 0.000 1.139 148 T CB -0.419 68.474 68.868 0.041 0.000 0.867 148 T HN 0.818 nan 8.240 nan 0.000 0.454 149 E N 1.569 121.787 120.200 0.031 0.000 2.072 149 E HA -0.122 4.228 4.350 0.000 0.000 0.191 149 E C 2.055 178.671 176.600 0.027 0.000 0.985 149 E CA 1.379 57.796 56.400 0.028 0.000 0.801 149 E CB -0.173 29.535 29.700 0.013 0.000 0.750 149 E HN 0.583 nan 8.360 nan 0.000 0.452 150 E N -0.690 119.520 120.200 0.016 0.000 2.150 150 E HA -0.085 4.265 4.350 0.000 0.000 0.193 150 E C 2.034 178.651 176.600 0.028 0.000 0.985 150 E CA 0.783 57.188 56.400 0.008 0.000 0.814 150 E CB -0.232 29.460 29.700 -0.013 0.000 0.752 150 E HN 0.422 nan 8.360 nan 0.000 0.466 151 G N 1.536 110.364 108.800 0.048 0.000 2.402 151 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 151 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 151 G C 1.594 176.551 174.900 0.095 0.000 1.162 151 G CA 0.337 45.485 45.100 0.080 0.000 0.777 151 G HN 0.082 nan 8.290 nan 0.000 0.539 152 L N 0.449 121.736 121.223 0.105 0.000 2.141 152 L HA -0.041 4.299 4.340 0.000 0.000 0.209 152 L C 2.380 179.352 176.870 0.170 0.000 1.094 152 L CA 0.946 55.894 54.840 0.180 0.000 0.763 152 L CB -0.339 41.829 42.059 0.182 0.000 0.908 152 L HN 0.091 nan 8.230 nan 0.000 0.437 153 D N -0.005 120.440 120.400 0.075 0.000 2.144 153 D HA -0.152 4.488 4.640 0.000 0.000 0.200 153 D C 2.108 178.425 176.300 0.028 0.000 0.978 153 D CA 0.897 54.911 54.000 0.024 0.000 0.833 153 D CB -0.042 40.752 40.800 -0.010 0.000 0.961 153 D HN 0.089 nan 8.370 nan 0.000 0.470 154 L N 0.666 121.912 121.223 0.039 0.000 2.017 154 L HA -0.104 4.236 4.340 0.000 0.000 0.208 154 L C 2.279 179.180 176.870 0.051 0.000 1.073 154 L CA 1.314 56.170 54.840 0.027 0.000 0.745 154 L CB -0.649 41.445 42.059 0.058 0.000 0.894 154 L HN 0.042 nan 8.230 nan 0.000 0.432 155 L N -0.746 120.539 121.223 0.103 0.000 1.994 155 L HA -0.282 4.058 4.340 0.000 0.000 0.208 155 L C 2.632 179.635 176.870 0.221 0.000 1.071 155 L CA 1.686 56.598 54.840 0.120 0.000 0.745 155 L CB -0.590 41.528 42.059 0.099 0.000 0.892 155 L HN 0.307 nan 8.230 nan 0.000 0.431 156 K N 0.001 120.612 120.400 0.351 0.000 2.089 156 K HA -0.272 4.048 4.320 0.000 0.000 0.210 156 K C 2.134 178.799 176.600 0.108 0.000 1.048 156 K CA 1.637 58.082 56.287 0.264 0.000 0.926 156 K CB -0.128 32.363 32.500 -0.015 0.000 0.714 156 K HN 0.076 nan 8.250 nan 0.000 0.448 157 L N 0.907 122.154 121.223 0.041 0.000 2.093 157 L HA -0.179 4.161 4.340 0.000 0.000 0.208 157 L C 2.231 179.110 176.870 0.014 0.000 1.085 157 L CA 1.496 56.325 54.840 -0.018 0.000 0.755 157 L CB -0.620 41.374 42.059 -0.108 0.000 0.904 157 L HN 0.318 nan 8.230 nan 0.000 0.435 158 C N -2.078 117.242 119.300 0.033 0.000 2.462 158 C HA -0.124 4.336 4.460 0.000 0.000 0.278 158 C C 2.705 177.722 174.990 0.045 0.000 1.253 158 C CA 0.854 59.886 59.018 0.024 0.000 1.713 158 C CB -0.783 26.953 27.740 -0.006 0.000 2.049 158 C HN 0.411 nan 8.230 nan 0.000 0.477 159 V N 0.810 120.783 119.914 0.097 0.000 2.453 159 V HA -0.301 3.819 4.120 0.000 0.000 0.252 159 V C 2.412 178.608 176.094 0.171 0.000 1.068 159 V CA 1.975 64.378 62.300 0.172 0.000 1.070 159 V CB -0.887 31.114 31.823 0.297 0.000 0.664 159 V HN 0.650 nan 8.190 nan 0.000 0.461 160 Q N -0.502 119.359 119.800 0.101 0.000 2.083 160 Q HA -0.227 4.113 4.340 0.000 0.000 0.198 160 Q C 2.347 178.360 176.000 0.022 0.000 0.969 160 Q CA 1.548 57.383 55.803 0.053 0.000 0.838 160 Q CB -0.163 28.587 28.738 0.019 0.000 0.900 160 Q HN 0.621 nan 8.270 nan 0.000 0.436 161 E N 1.258 121.463 120.200 0.009 0.000 2.077 161 E HA -0.139 4.211 4.350 0.000 0.000 0.193 161 E C 1.733 178.259 176.600 -0.124 0.000 0.989 161 E CA 1.036 57.414 56.400 -0.037 0.000 0.800 161 E CB -0.200 29.498 29.700 -0.004 0.000 0.746 161 E HN 0.298 nan 8.360 nan 0.000 0.452 162 L N 0.269 121.456 121.223 -0.061 0.000 2.141 162 L HA -0.086 4.254 4.340 0.000 0.000 0.209 162 L C 2.139 179.076 176.870 0.111 0.000 1.094 162 L CA 1.320 56.125 54.840 -0.058 0.000 0.763 162 L CB -0.329 41.740 42.059 0.018 0.000 0.908 162 L HN 0.178 nan 8.230 nan 0.000 0.437 163 E N -0.293 119.983 120.200 0.128 0.000 2.435 163 E HA -0.156 4.194 4.350 0.000 0.000 0.195 163 E C 1.876 178.454 176.600 -0.037 0.000 1.029 163 E CA 0.309 56.728 56.400 0.031 0.000 0.865 163 E CB 0.292 29.982 29.700 -0.017 0.000 0.833 163 E HN 0.358 nan 8.360 nan 0.000 0.510 164 K N 0.555 120.923 120.400 -0.054 0.000 2.141 164 K HA 0.029 4.349 4.320 0.000 0.000 0.202 164 K C 1.902 178.453 176.600 -0.083 0.000 1.045 164 K CA 0.387 56.637 56.287 -0.061 0.000 0.971 164 K CB 0.434 32.905 32.500 -0.048 0.000 0.795 164 K HN -0.123 nan 8.250 nan 0.000 0.459 165 R N -0.086 120.311 120.500 -0.171 0.000 2.237 165 R HA 0.205 4.545 4.340 0.000 0.000 0.195 165 R C 0.613 176.811 176.300 -0.171 0.000 0.956 165 R CA 0.145 56.133 56.100 -0.187 0.000 1.029 165 R CB 0.095 30.246 30.300 -0.249 0.000 0.972 165 R HN 0.244 nan 8.270 nan 0.000 0.493 166 M N 1.969 121.438 119.600 -0.217 0.000 2.228 166 M HA 0.114 4.594 4.480 0.000 0.000 0.351 166 M C -1.264 175.065 176.300 0.048 0.000 1.233 166 M CA -1.393 53.905 55.300 -0.005 0.000 1.129 166 M CB 0.516 33.173 32.600 0.095 0.000 1.604 166 M HN -0.229 nan 8.290 nan 0.000 0.457 167 P HA 0.012 nan 4.420 nan 0.000 0.219 167 P C 0.275 177.602 177.300 0.045 0.000 1.150 167 P CA 1.081 64.203 63.100 0.036 0.000 0.814 167 P CB 0.241 31.950 31.700 0.015 0.000 0.787 168 M N -0.147 119.508 119.600 0.091 0.000 2.342 168 M HA 0.152 4.632 4.480 0.000 0.000 0.332 168 M C -0.024 176.325 176.300 0.082 0.000 1.166 168 M CA -0.269 55.092 55.300 0.101 0.000 1.086 168 M CB 0.564 33.256 32.600 0.154 0.000 1.541 168 M HN -0.194 nan 8.290 nan 0.000 0.462 169 D N 2.588 122.998 120.400 0.017 0.000 2.443 169 D HA 0.197 4.837 4.640 0.000 0.000 0.221 169 D C 0.073 176.335 176.300 -0.063 0.000 1.097 169 D CA -0.409 53.523 54.000 -0.112 0.000 0.865 169 D CB 0.128 40.869 40.800 -0.098 0.000 1.034 169 D HN 0.416 nan 8.370 nan 0.000 0.511 170 F N 1.606 121.566 119.950 0.016 0.000 2.731 170 F HA 0.303 4.830 4.527 0.000 0.000 0.304 170 F C 0.851 176.660 175.800 0.015 0.000 1.133 170 F CA -0.820 57.192 58.000 0.020 0.000 1.380 170 F CB -0.160 38.854 39.000 0.023 0.000 1.079 170 F HN -0.001 nan 8.300 nan 0.000 0.550 171 K N 1.261 121.540 120.400 -0.202 0.000 3.148 171 K HA -0.157 4.163 4.320 0.000 0.000 0.267 171 K C 0.806 177.397 176.600 -0.016 0.000 0.996 171 K CA 0.796 57.019 56.287 -0.107 0.000 0.737 171 K CB -2.140 30.356 32.500 -0.006 0.000 1.308 171 K HN 1.110 nan 8.250 nan 0.000 0.470 172 G N -1.950 106.800 108.800 -0.084 0.000 2.804 172 G HA2 -0.189 3.771 3.960 0.000 0.000 0.230 172 G HA3 -0.189 3.771 3.960 0.000 0.000 0.230 172 G C -0.078 175.016 174.900 0.324 0.000 1.386 172 G CA 0.107 45.306 45.100 0.166 0.000 0.875 172 G HN 1.189 nan 8.290 nan 0.000 0.557 173 V N -2.607 117.432 119.914 0.209 0.000 3.102 173 V HA 0.868 4.988 4.120 0.000 0.000 0.312 173 V C 0.350 176.425 176.094 -0.032 0.000 1.135 173 V CA -1.436 60.897 62.300 0.056 0.000 1.022 173 V CB 2.155 33.934 31.823 -0.073 0.000 1.056 173 V HN 1.091 nan 8.190 nan 0.000 0.436 174 I N 2.104 122.625 120.570 -0.082 0.000 2.378 174 I HA 0.521 4.691 4.170 0.000 0.000 0.291 174 I C -0.677 175.343 176.117 -0.163 0.000 0.992 174 I CA -0.705 60.544 61.300 -0.084 0.000 1.154 174 I CB 1.873 39.842 38.000 -0.051 0.000 1.315 174 I HN 0.455 nan 8.210 nan 0.000 0.448 175 V N 7.039 126.838 119.914 -0.192 0.000 2.483 175 V HA 0.454 4.574 4.120 0.000 0.000 0.295 175 V C -0.034 176.002 176.094 -0.097 0.000 1.035 175 V CA -0.734 61.434 62.300 -0.220 0.000 0.896 175 V CB 1.972 33.575 31.823 -0.367 0.000 0.986 175 V HN 0.660 nan 8.190 nan 0.000 0.447 176 K N 4.573 124.927 120.400 -0.077 0.000 2.422 176 K HA 0.658 4.978 4.320 0.000 0.000 0.251 176 K C -1.430 175.161 176.600 -0.016 0.000 0.933 176 K CA -0.690 55.575 56.287 -0.036 0.000 0.798 176 K CB 2.732 35.212 32.500 -0.033 0.000 1.238 176 K HN 0.482 nan 8.250 nan 0.000 0.428 177 I N 2.670 123.240 120.570 0.000 0.000 2.377 177 I HA 0.330 4.500 4.170 0.000 0.000 0.293 177 I C -0.326 175.804 176.117 0.021 0.000 0.987 177 I CA -1.182 60.128 61.300 0.017 0.000 1.185 177 I CB 1.672 39.684 38.000 0.020 0.000 1.341 177 I HN 0.202 nan 8.210 nan 0.000 0.455 178 V N 5.458 125.402 119.914 0.050 0.000 2.378 178 V HA 0.408 4.528 4.120 0.000 0.000 0.288 178 V C -0.561 175.608 176.094 0.125 0.000 1.016 178 V CA -0.363 61.984 62.300 0.079 0.000 0.840 178 V CB 1.366 33.252 31.823 0.106 0.000 0.994 178 V HN 0.948 nan 8.190 nan 0.000 0.431 179 D N 2.752 123.186 120.400 0.057 0.000 2.812 179 D HA 0.279 4.919 4.640 0.000 0.000 0.318 179 D C 0.843 176.851 176.300 -0.486 0.000 1.234 179 D CA -0.613 53.316 54.000 -0.120 0.000 0.989 179 D CB 0.826 41.543 40.800 -0.139 0.000 1.442 179 D HN 0.332 nan 8.370 nan 0.000 0.537 180 K N -0.816 118.841 120.400 -1.238 0.000 2.362 180 K HA -0.100 4.220 4.320 0.000 0.000 0.202 180 K C -0.329 176.155 176.600 -0.194 0.000 1.045 180 K CA 1.010 56.732 56.287 -0.942 0.000 0.936 180 K CB -0.440 31.609 32.500 -0.752 0.000 0.747 180 K HN 0.346 nan 8.250 nan 0.000 0.467 184 I N 1.259 121.760 120.570 -0.116 0.000 2.406 184 I HA 0.586 4.756 4.170 0.000 0.000 0.290 184 I C 0.092 176.183 176.117 -0.044 0.000 0.999 184 I CA -0.771 60.496 61.300 -0.055 0.000 1.124 184 I CB 2.075 40.049 38.000 -0.043 0.000 1.289 184 I HN 0.705 nan 8.210 nan 0.000 0.441 185 R N 4.653 125.137 120.500 -0.026 0.000 2.795 185 R HA 0.615 4.955 4.340 0.000 0.000 0.275 185 R C -1.249 175.046 176.300 -0.008 0.000 0.981 185 R CA -0.966 55.123 56.100 -0.018 0.000 0.917 185 R CB 1.924 32.214 30.300 -0.016 0.000 1.202 185 R HN 0.576 nan 8.270 nan 0.000 0.469 186 Q N 1.754 121.552 119.800 -0.004 0.000 2.282 186 Q HA 0.321 4.661 4.340 0.000 0.000 0.260 186 Q C -1.066 174.945 176.000 0.018 0.000 0.964 186 Q CA -0.934 54.869 55.803 0.001 0.000 0.880 186 Q CB 2.061 30.799 28.738 -0.001 0.000 1.286 186 Q HN 0.577 nan 8.270 nan 0.000 0.445 187 V N 5.456 125.389 119.914 0.031 0.000 2.276 187 V HA -0.017 4.103 4.120 0.000 0.000 0.249 187 V C 0.656 176.800 176.094 0.084 0.000 1.160 187 V CA -0.066 62.276 62.300 0.069 0.000 1.042 187 V CB -0.024 31.872 31.823 0.122 0.000 1.224 187 V HN 0.903 nan 8.190 nan 0.000 0.496 188 D N 2.736 123.171 120.400 0.059 0.000 2.354 188 D HA -0.171 4.469 4.640 0.000 0.000 0.216 188 D C 0.555 176.900 176.300 0.075 0.000 0.970 188 D CA 0.742 54.776 54.000 0.057 0.000 0.905 188 D CB 0.028 40.849 40.800 0.035 0.000 0.903 188 D HN 0.666 nan 8.370 nan 0.000 0.508 189 D N -0.853 119.601 120.400 0.089 0.000 2.514 189 D HA 0.087 4.727 4.640 0.000 0.000 0.267 189 D C -0.488 175.879 176.300 0.112 0.000 1.165 189 D CA -0.838 53.207 54.000 0.075 0.000 0.958 189 D CB -0.236 40.583 40.800 0.031 0.000 0.992 189 D HN 0.119 nan 8.370 nan 0.000 0.506 190 F N 0.744 120.697 119.950 0.005 0.000 2.784 190 F HA 0.099 4.626 4.527 0.000 0.000 0.323 190 F C 1.673 177.478 175.800 0.008 0.000 1.085 190 F CA -0.014 57.990 58.000 0.007 0.000 1.196 190 F CB 0.706 39.714 39.000 0.013 0.000 1.053 190 F HN -0.055 nan 8.300 nan 0.000 0.578 191 Q N 1.253 121.129 119.800 0.128 0.000 2.515 191 Q HA 0.159 4.499 4.340 0.000 0.000 0.215 191 Q C 0.231 176.218 176.000 -0.022 0.000 0.983 191 Q CA 1.022 56.866 55.803 0.069 0.000 0.905 191 Q CB -0.063 28.705 28.738 0.051 0.000 0.961 191 Q HN 0.278 nan 8.270 nan 0.000 0.503 192 A N -0.277 122.486 122.820 -0.095 0.000 2.100 192 A HA 0.147 4.467 4.320 0.000 0.000 0.249 192 A C -0.826 176.657 177.584 -0.169 0.000 1.447 192 A CA -0.692 51.268 52.037 -0.128 0.000 1.397 192 A CB -0.170 18.788 19.000 -0.070 0.000 1.118 192 A HN 0.108 nan 8.150 nan 0.000 0.764 193 Q N 0.000 119.618 119.800 -0.303 0.000 2.315 193 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 193 Q CA 0.000 55.638 55.803 -0.275 0.000 1.022 193 Q CB 0.000 28.504 28.738 -0.389 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481