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 3nzw_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 0.000 176.350 176.300 0.084 0.000 1.140 -1 M CA 0.000 55.353 55.300 0.088 0.000 0.988 -1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 I N 1.145 121.637 120.570 -0.130 0.000 2.315 2 I HA 0.289 4.459 4.170 0.000 0.000 0.291 2 I C -0.501 175.524 176.117 -0.153 0.000 1.006 2 I CA -0.232 60.939 61.300 -0.216 0.000 1.265 2 I CB 0.851 38.532 38.000 -0.531 0.000 1.387 2 I HN 0.178 nan 8.210 nan 0.000 0.475 3 I N 8.128 128.643 120.570 -0.092 0.000 2.439 3 I HA 0.448 4.618 4.170 0.000 0.000 0.283 3 I C -0.706 175.366 176.117 -0.074 0.000 1.023 3 I CA -0.235 61.029 61.300 -0.060 0.000 1.100 3 I CB 1.058 39.079 38.000 0.034 0.000 1.238 3 I HN 0.319 nan 8.210 nan 0.000 0.445 4 L N 5.237 126.397 121.223 -0.106 0.000 2.354 4 L HA 0.990 5.330 4.340 0.000 0.000 0.264 4 L C 0.090 176.910 176.870 -0.084 0.000 1.008 4 L CA -0.766 54.003 54.840 -0.118 0.000 0.819 4 L CB 2.389 44.361 42.059 -0.145 0.000 1.339 4 L HN 0.625 nan 8.230 nan 0.000 0.420 5 G N 1.522 110.282 108.800 -0.067 0.000 2.746 5 G HA2 0.698 4.658 3.960 0.000 0.000 0.297 5 G HA3 0.698 4.658 3.960 0.000 0.000 0.297 5 G C -2.083 172.819 174.900 0.003 0.000 1.426 5 G CA -0.340 44.743 45.100 -0.029 0.000 0.989 5 G HN 0.546 nan 8.290 nan 0.000 0.520 6 I N 0.995 121.581 120.570 0.027 0.000 2.607 6 I HA 0.637 4.807 4.170 0.000 0.000 0.290 6 I C -0.610 175.566 176.117 0.098 0.000 1.129 6 I CA -1.160 60.187 61.300 0.077 0.000 1.042 6 I CB 1.948 40.007 38.000 0.099 0.000 1.242 6 I HN 0.535 nan 8.210 nan 0.000 0.421 7 R N 7.669 128.236 120.500 0.112 0.000 2.229 7 R HA 0.609 4.949 4.340 0.000 0.000 0.332 7 R C -0.777 175.677 176.300 0.257 0.000 0.989 7 R CA -0.515 55.660 56.100 0.127 0.000 0.842 7 R CB 1.137 31.463 30.300 0.042 0.000 1.119 7 R HN 0.596 nan 8.270 nan 0.000 0.456 8 V N 1.625 121.663 119.914 0.207 0.000 4.735 8 V HA 0.372 4.492 4.120 0.000 0.000 0.274 8 V C 0.025 176.197 176.094 0.130 0.000 1.331 8 V CA -0.740 61.674 62.300 0.190 0.000 0.760 8 V CB -0.021 31.877 31.823 0.125 0.000 1.280 8 V HN 0.708 nan 8.190 nan 0.000 0.416 9 Q N 0.334 120.184 119.800 0.083 0.000 2.262 9 Q HA 0.194 4.534 4.340 0.000 0.000 0.272 9 Q C 0.720 176.782 176.000 0.103 0.000 1.076 9 Q CA 0.886 56.731 55.803 0.070 0.000 0.905 9 Q CB 0.002 28.765 28.738 0.043 0.000 1.182 9 Q HN 0.680 nan 8.270 nan 0.000 0.390 10 K N 1.278 121.637 120.400 -0.069 0.000 6.552 10 K HA -0.364 3.956 4.320 0.000 0.000 0.431 10 K C 0.234 176.779 176.600 -0.092 0.000 0.629 10 K CA 2.357 58.600 56.287 -0.072 0.000 1.394 10 K CB -1.616 30.832 32.500 -0.088 0.000 0.877 10 K HN 0.829 nan 8.250 nan 0.000 0.885 11 S N 0.171 115.989 115.700 0.197 0.000 2.722 11 S HA 0.621 5.091 4.470 0.000 0.000 0.292 11 S C -0.272 174.417 174.600 0.148 0.000 1.135 11 S CA -1.041 57.272 58.200 0.188 0.000 1.003 11 S CB 2.332 65.594 63.200 0.104 0.000 1.067 11 S HN 0.148 nan 8.310 nan 0.000 0.546 12 V N 1.413 121.405 119.914 0.130 0.000 2.531 12 V HA 0.517 4.637 4.120 0.000 0.000 0.301 12 V C -1.073 175.061 176.094 0.068 0.000 1.034 12 V CA -0.622 61.732 62.300 0.090 0.000 0.865 12 V CB 1.126 32.996 31.823 0.077 0.000 0.995 12 V HN 0.815 nan 8.190 nan 0.000 0.424 13 I N 5.438 126.039 120.570 0.052 0.000 2.404 13 I HA 0.505 4.675 4.170 0.000 0.000 0.293 13 I C -0.335 175.778 176.117 -0.007 0.000 0.992 13 I CA -0.174 61.139 61.300 0.023 0.000 1.149 13 I CB 1.641 39.657 38.000 0.026 0.000 1.315 13 I HN 0.360 nan 8.210 nan 0.000 0.446 14 L N 5.584 126.787 121.223 -0.033 0.000 2.341 14 L HA 0.855 5.195 4.340 0.000 0.000 0.278 14 L C -0.298 176.504 176.870 -0.113 0.000 1.005 14 L CA -0.773 54.032 54.840 -0.058 0.000 0.818 14 L CB 1.773 43.809 42.059 -0.039 0.000 1.259 14 L HN 0.697 nan 8.230 nan 0.000 0.418 15 A N 2.298 125.033 122.820 -0.143 0.000 2.331 15 A HA 0.836 5.156 4.320 0.000 0.000 0.320 15 A C -0.634 176.849 177.584 -0.169 0.000 1.138 15 A CA -0.415 51.500 52.037 -0.204 0.000 0.790 15 A CB 1.395 20.238 19.000 -0.262 0.000 1.206 15 A HN 0.600 nan 8.150 nan 0.000 0.470 16 S N 1.186 116.791 115.700 -0.159 0.000 2.614 16 S HA 0.539 5.009 4.470 0.000 0.000 0.288 16 S C 0.103 174.650 174.600 -0.088 0.000 1.137 16 S CA -0.480 57.636 58.200 -0.141 0.000 0.992 16 S CB 1.577 64.676 63.200 -0.170 0.000 1.026 16 S HN 1.287 nan 8.310 nan 0.000 0.486 17 S N 2.474 118.134 115.700 -0.067 0.000 2.566 17 S HA 0.159 4.629 4.470 0.000 0.000 0.280 17 S C 0.553 175.197 174.600 0.073 0.000 1.343 17 S CA -0.222 58.026 58.200 0.080 0.000 1.036 17 S CB 0.440 63.700 63.200 0.100 0.000 0.866 17 S HN 0.737 nan 8.310 nan 0.000 0.526 18 K N 0.679 121.152 120.400 0.122 0.000 2.361 18 K HA 0.250 4.570 4.320 0.000 0.000 0.194 18 K C 0.765 177.405 176.600 0.067 0.000 1.032 18 K CA 0.347 56.675 56.287 0.067 0.000 1.048 18 K CB 0.214 32.746 32.500 0.055 0.000 0.842 18 K HN 0.760 nan 8.250 nan 0.000 0.526 19 A N 1.370 124.248 122.820 0.097 0.000 2.371 19 A HA 0.368 4.688 4.320 0.000 0.000 0.257 19 A C -0.244 177.383 177.584 0.072 0.000 1.089 19 A CA -0.187 51.898 52.037 0.080 0.000 0.794 19 A CB 0.665 19.724 19.000 0.098 0.000 1.029 19 A HN -0.013 nan 8.150 nan 0.000 0.488 20 V N 2.859 122.808 119.914 0.059 0.000 2.419 20 V HA 0.400 4.520 4.120 0.000 0.000 0.287 20 V C -0.243 175.881 176.094 0.050 0.000 1.017 20 V CA -0.319 62.015 62.300 0.057 0.000 0.844 20 V CB 1.505 33.361 31.823 0.055 0.000 1.011 20 V HN 0.973 nan 8.190 nan 0.000 0.429 21 T N 5.384 119.970 114.554 0.052 0.000 2.829 21 T HA 0.654 5.004 4.350 0.000 0.000 0.280 21 T C -0.441 174.283 174.700 0.040 0.000 0.999 21 T CA -0.798 61.328 62.100 0.044 0.000 0.983 21 T CB 1.583 70.480 68.868 0.049 0.000 0.968 21 T HN 0.364 nan 8.240 nan 0.000 0.446 22 R N 1.909 122.429 120.500 0.032 0.000 2.483 22 R HA 0.611 4.951 4.340 0.000 0.000 0.303 22 R C 0.914 177.228 176.300 0.024 0.000 0.987 22 R CA -0.153 55.964 56.100 0.028 0.000 0.881 22 R CB 1.041 31.356 30.300 0.026 0.000 1.177 22 R HN 1.014 nan 8.270 nan 0.000 0.451 23 G N 2.647 111.461 108.800 0.023 0.000 2.602 23 G HA2 -0.389 3.571 3.960 0.000 0.000 0.310 23 G HA3 -0.389 3.571 3.960 0.000 0.000 0.310 23 G C 0.631 175.542 174.900 0.019 0.000 1.183 23 G CA 0.528 45.640 45.100 0.020 0.000 0.979 23 G HN 0.516 nan 8.290 nan 0.000 0.545 24 I N 2.361 122.940 120.570 0.016 0.000 3.793 24 I HA 0.452 4.622 4.170 0.000 0.000 0.315 24 I C 0.646 176.771 176.117 0.014 0.000 1.275 24 I CA 0.697 62.006 61.300 0.014 0.000 1.214 24 I CB 0.076 38.082 38.000 0.011 0.000 1.018 24 I HN 0.360 nan 8.210 nan 0.000 0.439 25 S N -0.481 115.229 115.700 0.017 0.000 2.521 25 S HA 0.505 4.975 4.470 0.000 0.000 0.295 25 S C -0.537 174.076 174.600 0.020 0.000 1.098 25 S CA -0.620 57.589 58.200 0.016 0.000 0.999 25 S CB 2.318 65.526 63.200 0.014 0.000 1.034 25 S HN -0.183 nan 8.310 nan 0.000 0.483 26 V N 4.741 124.666 119.914 0.018 0.000 2.356 26 V HA 0.146 4.266 4.120 0.000 0.000 0.258 26 V C 1.138 177.245 176.094 0.021 0.000 1.065 26 V CA -0.029 62.285 62.300 0.022 0.000 0.935 26 V CB -0.210 31.624 31.823 0.017 0.000 1.061 26 V HN 0.862 nan 8.190 nan 0.000 0.484 27 L N 2.966 124.204 121.223 0.025 0.000 2.156 27 L HA 0.106 4.446 4.340 0.000 0.000 0.208 27 L C 1.149 178.033 176.870 0.024 0.000 1.095 27 L CA 1.255 56.109 54.840 0.024 0.000 0.770 27 L CB -0.099 41.976 42.059 0.027 0.000 0.914 27 L HN 0.537 nan 8.230 nan 0.000 0.439 28 K N -0.104 120.313 120.400 0.028 0.000 2.527 28 K HA 0.148 4.468 4.320 0.000 0.000 0.260 28 K C -1.308 175.309 176.600 0.029 0.000 0.937 28 K CA -0.413 55.891 56.287 0.028 0.000 0.826 28 K CB 1.774 34.294 32.500 0.033 0.000 1.359 28 K HN -0.096 nan 8.250 nan 0.000 0.434 29 D N 0.552 120.966 120.400 0.024 0.000 2.599 29 D HA 0.047 4.687 4.640 0.000 0.000 0.249 29 D C -0.196 176.119 176.300 0.024 0.000 1.313 29 D CA -0.211 53.802 54.000 0.022 0.000 0.815 29 D CB 0.441 41.247 40.800 0.010 0.000 1.077 29 D HN 0.313 nan 8.370 nan 0.000 0.492 30 S N -1.186 114.529 115.700 0.026 0.000 2.977 30 S HA 0.184 4.654 4.470 0.000 0.000 0.250 30 S C -0.388 174.227 174.600 0.025 0.000 1.005 30 S CA -0.826 57.389 58.200 0.024 0.000 1.081 30 S CB -0.091 63.122 63.200 0.021 0.000 1.018 30 S HN 0.012 nan 8.310 nan 0.000 0.539 31 D N 2.360 122.778 120.400 0.029 0.000 2.390 31 D HA 0.278 4.918 4.640 0.000 0.000 0.249 31 D C -0.753 175.552 176.300 0.009 0.000 1.144 31 D CA 0.361 54.380 54.000 0.030 0.000 0.880 31 D CB 0.823 41.648 40.800 0.042 0.000 1.182 31 D HN 0.185 nan 8.370 nan 0.000 0.451 32 D N 3.159 123.564 120.400 0.008 0.000 2.443 32 D HA 0.125 4.765 4.640 0.000 0.000 0.221 32 D C -0.563 175.694 176.300 -0.072 0.000 1.097 32 D CA -0.495 53.489 54.000 -0.027 0.000 0.865 32 D CB 0.547 41.346 40.800 -0.002 0.000 1.034 32 D HN 0.289 nan 8.370 nan 0.000 0.511 33 K N 2.301 122.574 120.400 -0.211 0.000 3.216 33 K HA 0.165 4.485 4.320 0.000 0.000 0.277 33 K C 0.029 176.037 176.600 -0.986 0.000 1.246 33 K CA -0.011 55.921 56.287 -0.591 0.000 1.227 33 K CB 0.431 32.626 32.500 -0.508 0.000 1.487 33 K HN 0.171 nan 8.250 nan 0.000 0.341 34 T N -0.082 114.216 114.554 -0.428 0.000 2.868 34 T HA 0.468 4.818 4.350 0.000 0.000 0.306 34 T C -1.622 173.193 174.700 0.192 0.000 1.224 34 T CA -0.884 61.123 62.100 -0.154 0.000 1.012 34 T CB 1.099 69.906 68.868 -0.102 0.000 1.221 34 T HN 0.070 nan 8.240 nan 0.000 0.499 35 R N 2.420 123.067 120.500 0.245 0.000 2.564 35 R HA 0.306 4.646 4.340 0.000 0.000 0.284 35 R C -0.988 175.371 176.300 0.099 0.000 1.031 35 R CA -0.714 55.495 56.100 0.182 0.000 0.904 35 R CB 1.885 32.298 30.300 0.189 0.000 1.199 35 R HN 0.735 nan 8.270 nan 0.000 0.443 36 Q N 3.646 123.477 119.800 0.052 0.000 2.295 36 Q HA 0.222 4.562 4.340 0.000 0.000 0.259 36 Q C 0.336 176.343 176.000 0.011 0.000 0.976 36 Q CA -0.070 55.748 55.803 0.026 0.000 0.923 36 Q CB 0.855 29.596 28.738 0.004 0.000 1.185 36 Q HN 0.627 nan 8.270 nan 0.000 0.410 37 L N 2.146 123.374 121.223 0.009 0.000 2.307 37 L HA 0.131 4.471 4.340 0.000 0.000 0.211 37 L C 0.615 177.469 176.870 -0.027 0.000 1.099 37 L CA 0.262 55.091 54.840 -0.019 0.000 0.816 37 L CB 0.043 42.091 42.059 -0.018 0.000 0.952 37 L HN 0.658 nan 8.230 nan 0.000 0.455 38 S N -3.257 112.437 115.700 -0.009 0.000 2.567 38 S HA 0.332 4.802 4.470 0.000 0.000 0.270 38 S C -2.424 172.170 174.600 -0.011 0.000 1.152 38 S CA -1.034 57.163 58.200 -0.006 0.000 0.835 38 S CB 1.391 64.594 63.200 0.004 0.000 1.115 38 S HN -0.266 nan 8.310 nan 0.000 0.459 39 P HA -0.182 nan 4.420 nan 0.000 0.218 39 P C 0.320 177.411 177.300 -0.348 0.000 1.147 39 P CA 1.831 64.822 63.100 -0.182 0.000 0.827 39 P CB -0.370 31.218 31.700 -0.187 0.000 0.778 40 H N -2.778 116.301 119.070 0.015 0.000 2.785 40 H HA 0.302 4.858 4.556 0.000 0.000 0.268 40 H C -0.219 175.148 175.328 0.064 0.000 1.153 40 H CA 0.005 56.084 56.048 0.052 0.000 1.111 40 H CB 0.368 30.181 29.762 0.086 0.000 1.633 40 H HN -0.059 nan 8.280 nan 0.000 0.576 41 T N 1.530 116.153 114.554 0.114 0.000 2.881 41 T HA 0.408 4.758 4.350 0.000 0.000 0.291 41 T C -1.153 173.587 174.700 0.067 0.000 0.990 41 T CA -0.560 61.597 62.100 0.096 0.000 0.976 41 T CB 1.802 70.714 68.868 0.074 0.000 0.970 41 T HN 0.002 nan 8.240 nan 0.000 0.438 42 L N 3.552 124.822 121.223 0.078 0.000 2.362 42 L HA 0.823 5.163 4.340 0.000 0.000 0.271 42 L C -0.944 175.981 176.870 0.092 0.000 1.002 42 L CA -0.817 54.064 54.840 0.068 0.000 0.818 42 L CB 1.839 43.927 42.059 0.048 0.000 1.298 42 L HN 0.756 nan 8.230 nan 0.000 0.420 43 M N 3.564 123.230 119.600 0.109 0.000 2.326 43 M HA 0.601 5.081 4.480 0.000 0.000 0.306 43 M C -0.986 175.410 176.300 0.160 0.000 1.054 43 M CA -0.302 55.093 55.300 0.159 0.000 0.922 43 M CB 1.821 34.538 32.600 0.194 0.000 1.632 43 M HN 0.785 nan 8.290 nan 0.000 0.436 44 S N 3.639 119.399 115.700 0.099 0.000 2.638 44 S HA 0.928 5.398 4.470 0.000 0.000 0.298 44 S C -0.867 173.751 174.600 0.029 0.000 1.111 44 S CA -0.632 57.503 58.200 -0.109 0.000 1.027 44 S CB 1.379 64.514 63.200 -0.109 0.000 1.064 44 S HN 0.637 nan 8.310 nan 0.000 0.525 45 F N -1.992 117.998 119.950 0.067 0.000 2.654 45 F HA 0.942 5.469 4.527 0.000 0.000 0.308 45 F C -0.689 175.126 175.800 0.025 0.000 1.108 45 F CA -1.246 56.787 58.000 0.056 0.000 0.957 45 F CB 1.138 40.188 39.000 0.084 0.000 1.309 45 F HN 0.934 nan 8.300 nan 0.000 0.446 46 A N 0.887 123.823 122.820 0.193 0.000 2.572 46 A HA 1.018 5.338 4.320 0.000 0.000 0.295 46 A C -0.259 177.352 177.584 0.044 0.000 1.072 46 A CA -0.243 51.855 52.037 0.102 0.000 0.691 46 A CB 1.339 20.356 19.000 0.028 0.000 1.291 46 A HN 2.439 nan 8.150 nan 0.000 0.404 47 G N -0.059 108.757 108.800 0.026 0.000 2.403 47 G HA2 0.437 4.397 3.960 0.000 0.000 0.223 47 G HA3 0.437 4.397 3.960 0.000 0.000 0.223 47 G C -0.864 174.022 174.900 -0.024 0.000 1.287 47 G CA -0.028 45.046 45.100 -0.043 0.000 0.982 47 G HN 1.222 nan 8.290 nan 0.000 0.471 48 E N 1.347 121.517 120.200 -0.050 0.000 2.417 48 E HA 0.525 4.875 4.350 0.000 0.000 0.261 48 E C 1.556 178.164 176.600 0.013 0.000 1.000 48 E CA 1.301 57.683 56.400 -0.030 0.000 0.919 48 E CB 0.903 30.573 29.700 -0.049 0.000 0.955 48 E HN 1.486 nan 8.360 nan 0.000 0.455 49 A N 4.380 127.211 122.820 0.018 0.000 1.899 49 A HA -0.321 3.999 4.320 0.000 0.000 0.230 49 A C 1.896 179.506 177.584 0.044 0.000 1.593 49 A CA 2.775 54.833 52.037 0.035 0.000 0.728 49 A CB -1.509 17.507 19.000 0.026 0.000 0.848 49 A HN 0.784 nan 8.150 nan 0.000 0.490 50 G N -2.242 106.581 108.800 0.037 0.000 2.608 50 G HA2 0.093 4.053 3.960 0.000 0.000 0.210 50 G HA3 0.093 4.053 3.960 0.000 0.000 0.210 50 G C 0.976 175.914 174.900 0.062 0.000 1.139 50 G CA 1.055 46.182 45.100 0.045 0.000 0.812 50 G HN 0.450 nan 8.290 nan 0.000 0.529 51 D N 0.628 121.074 120.400 0.078 0.000 2.149 51 D HA -0.113 4.527 4.640 0.000 0.000 0.198 51 D C 2.440 178.798 176.300 0.097 0.000 0.990 51 D CA 1.367 55.461 54.000 0.157 0.000 0.839 51 D CB -0.565 40.330 40.800 0.157 0.000 0.948 51 D HN 0.196 nan 8.370 nan 0.000 0.460 52 T N 0.094 114.669 114.554 0.035 0.000 2.570 52 T HA -0.166 4.184 4.350 0.000 0.000 0.266 52 T C 2.055 176.583 174.700 -0.286 0.000 1.071 52 T CA 1.695 63.775 62.100 -0.034 0.000 1.172 52 T CB -0.380 68.558 68.868 0.116 0.000 0.864 52 T HN -0.062 nan 8.240 nan 0.000 0.421 53 V N 1.696 121.496 119.914 -0.190 0.000 2.379 53 V HA -0.105 4.015 4.120 0.000 0.000 0.245 53 V C 2.837 178.824 176.094 -0.179 0.000 1.044 53 V CA 1.487 63.625 62.300 -0.270 0.000 1.036 53 V CB -0.605 31.190 31.823 -0.047 0.000 0.664 53 V HN 0.474 nan 8.190 nan 0.000 0.453 54 Q N -0.848 118.928 119.800 -0.041 0.000 2.135 54 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 54 Q C 2.124 178.124 176.000 -0.000 0.000 0.981 54 Q CA 2.139 57.963 55.803 0.036 0.000 0.856 54 Q CB -0.421 28.403 28.738 0.144 0.000 0.902 54 Q HN 0.712 nan 8.270 nan 0.000 0.425 55 F N 0.773 120.549 119.950 -0.290 0.000 2.128 55 F HA -0.118 4.409 4.527 0.000 0.000 0.295 55 F C 2.261 177.894 175.800 -0.278 0.000 1.100 55 F CA 1.175 58.877 58.000 -0.497 0.000 1.260 55 F CB -0.159 38.391 39.000 -0.749 0.000 1.009 55 F HN 0.043 nan 8.300 nan 0.000 0.476 56 A N 0.325 122.886 122.820 -0.432 0.000 1.892 56 A HA -0.264 4.056 4.320 0.000 0.000 0.218 56 A C 2.074 179.481 177.584 -0.294 0.000 1.188 56 A CA 2.183 53.934 52.037 -0.476 0.000 0.631 56 A CB -1.024 17.465 19.000 -0.853 0.000 0.822 56 A HN 0.577 nan 8.150 nan 0.000 0.447 57 E N -1.956 118.122 120.200 -0.203 0.000 2.150 57 E HA -0.184 4.166 4.350 0.000 0.000 0.193 57 E C 1.852 178.409 176.600 -0.071 0.000 0.985 57 E CA 1.299 57.642 56.400 -0.096 0.000 0.814 57 E CB -0.275 29.401 29.700 -0.040 0.000 0.752 57 E HN 0.824 nan 8.360 nan 0.000 0.466 58 Y N 1.293 121.471 120.300 -0.203 0.000 2.200 58 Y HA -0.211 4.339 4.550 0.000 0.000 0.290 58 Y C 1.916 177.710 175.900 -0.177 0.000 1.137 58 Y CA 1.164 59.170 58.100 -0.157 0.000 1.163 58 Y CB -0.018 38.353 38.460 -0.149 0.000 0.988 58 Y HN -0.051 nan 8.280 nan 0.000 0.518 59 I N 0.977 121.291 120.570 -0.427 0.000 2.202 59 I HA -0.299 3.871 4.170 0.000 0.000 0.242 59 I C 2.515 178.472 176.117 -0.266 0.000 1.091 59 I CA 1.702 62.767 61.300 -0.391 0.000 1.368 59 I CB -1.541 36.214 38.000 -0.409 0.000 1.058 59 I HN 0.424 nan 8.210 nan 0.000 0.410 60 Q N 0.996 120.674 119.800 -0.203 0.000 2.077 60 Q HA -0.235 4.105 4.340 0.000 0.000 0.206 60 Q C 2.300 178.216 176.000 -0.140 0.000 0.989 60 Q CA 2.512 58.236 55.803 -0.131 0.000 0.853 60 Q CB -0.041 28.649 28.738 -0.080 0.000 0.907 60 Q HN 0.472 nan 8.270 nan 0.000 0.418 61 A N 0.739 123.468 122.820 -0.152 0.000 1.908 61 A HA -0.265 4.055 4.320 0.000 0.000 0.218 61 A C 1.728 179.212 177.584 -0.167 0.000 1.181 61 A CA 1.973 53.934 52.037 -0.128 0.000 0.627 61 A CB -0.849 18.092 19.000 -0.098 0.000 0.818 61 A HN 0.575 nan 8.150 nan 0.000 0.445 62 N N -0.207 118.330 118.700 -0.272 0.000 2.188 62 N HA -0.078 4.662 4.740 0.000 0.000 0.184 62 N C 1.484 176.827 175.510 -0.278 0.000 1.018 62 N CA 1.490 54.367 53.050 -0.288 0.000 0.858 62 N CB -0.173 38.084 38.487 -0.384 0.000 0.989 62 N HN 0.398 nan 8.380 nan 0.000 0.426 63 I N 1.088 121.487 120.570 -0.286 0.000 2.252 63 I HA -0.190 3.980 4.170 0.000 0.000 0.245 63 I C 1.952 178.012 176.117 -0.095 0.000 1.102 63 I CA 1.295 62.454 61.300 -0.235 0.000 1.385 63 I CB -1.268 36.608 38.000 -0.206 0.000 1.064 63 I HN 0.284 nan 8.210 nan 0.000 0.414 64 Q N 0.161 119.912 119.800 -0.082 0.000 2.124 64 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 64 Q C 2.295 178.284 176.000 -0.019 0.000 0.977 64 Q CA 1.234 57.014 55.803 -0.038 0.000 0.850 64 Q CB -0.257 28.457 28.738 -0.041 0.000 0.901 64 Q HN 0.341 nan 8.270 nan 0.000 0.429 65 L N -0.332 120.868 121.223 -0.038 0.000 2.017 65 L HA -0.206 4.134 4.340 0.000 0.000 0.208 65 L C 2.109 178.974 176.870 -0.007 0.000 1.073 65 L CA 1.789 56.611 54.840 -0.031 0.000 0.745 65 L CB -0.733 41.297 42.059 -0.049 0.000 0.894 65 L HN 0.197 nan 8.230 nan 0.000 0.432 66 Y N -0.393 119.832 120.300 -0.125 0.000 2.181 66 Y HA -0.284 4.266 4.550 0.000 0.000 0.288 66 Y C 2.628 178.497 175.900 -0.052 0.000 1.146 66 Y CA 1.972 60.009 58.100 -0.105 0.000 1.164 66 Y CB -0.171 38.190 38.460 -0.165 0.000 0.982 66 Y HN 0.273 nan 8.280 nan 0.000 0.515 67 S N 0.464 116.298 115.700 0.224 0.000 2.359 67 S HA -0.214 4.256 4.470 0.000 0.000 0.224 67 S C 1.866 176.509 174.600 0.071 0.000 1.035 67 S CA 1.531 59.827 58.200 0.160 0.000 1.018 67 S CB -0.417 62.830 63.200 0.078 0.000 0.876 67 S HN 0.393 nan 8.310 nan 0.000 0.448 68 I N 1.499 122.083 120.570 0.023 0.000 2.179 68 I HA -0.117 4.053 4.170 0.000 0.000 0.242 68 I C 2.573 178.670 176.117 -0.034 0.000 1.088 68 I CA 1.312 62.610 61.300 -0.004 0.000 1.357 68 I CB -1.069 36.923 38.000 -0.013 0.000 1.051 68 I HN 0.292 nan 8.210 nan 0.000 0.409 69 R N 0.620 121.071 120.500 -0.081 0.000 2.081 69 R HA -0.202 4.138 4.340 0.000 0.000 0.235 69 R C 1.714 177.923 176.300 -0.151 0.000 1.131 69 R CA 1.604 57.623 56.100 -0.134 0.000 0.960 69 R CB 0.081 30.253 30.300 -0.212 0.000 0.856 69 R HN 0.135 nan 8.270 nan 0.000 0.436 70 E N 0.096 120.193 120.200 -0.172 0.000 2.472 70 E HA -0.013 4.337 4.350 0.000 0.000 0.196 70 E C -0.565 176.061 176.600 0.042 0.000 1.033 70 E CA 0.264 56.595 56.400 -0.115 0.000 0.886 70 E CB 0.240 29.825 29.700 -0.192 0.000 0.944 70 E HN 0.265 nan 8.360 nan 0.000 0.492 71 D N -0.304 120.132 120.400 0.061 0.000 2.686 71 D HA -0.284 4.356 4.640 0.000 0.000 0.235 71 D C -1.297 175.133 176.300 0.216 0.000 1.160 71 D CA 0.716 54.776 54.000 0.099 0.000 0.645 71 D CB -1.134 39.706 40.800 0.065 0.000 1.039 71 D HN 0.242 nan 8.370 nan 0.000 0.423 72 Y N -0.595 119.743 120.300 0.063 0.000 2.638 72 Y HA 0.448 4.998 4.550 0.000 0.000 0.335 72 Y C -1.080 174.886 175.900 0.109 0.000 1.155 72 Y CA -1.130 57.020 58.100 0.084 0.000 1.046 72 Y CB 1.448 39.970 38.460 0.102 0.000 1.303 72 Y HN -0.006 nan 8.280 nan 0.000 0.460 73 E N 4.234 124.267 120.200 -0.277 0.000 2.145 73 E HA 0.412 4.762 4.350 0.000 0.000 0.270 73 E C -1.285 175.216 176.600 -0.164 0.000 0.906 73 E CA -0.566 55.741 56.400 -0.154 0.000 0.761 73 E CB 0.891 30.501 29.700 -0.150 0.000 1.116 73 E HN 0.703 nan 8.360 nan 0.000 0.408 74 L N 3.267 124.436 121.223 -0.090 0.000 2.483 74 L HA 0.034 4.374 4.340 0.000 0.000 0.276 74 L C 0.786 177.600 176.870 -0.094 0.000 1.213 74 L CA 0.019 54.781 54.840 -0.130 0.000 0.843 74 L CB 0.661 42.511 42.059 -0.348 0.000 1.107 74 L HN 0.652 nan 8.230 nan 0.000 0.487 75 S N 2.249 117.919 115.700 -0.051 0.000 2.584 75 S HA 0.161 4.631 4.470 0.000 0.000 0.270 75 S C -1.858 172.728 174.600 -0.023 0.000 1.346 75 S CA -1.109 57.072 58.200 -0.032 0.000 1.018 75 S CB 0.873 64.071 63.200 -0.004 0.000 0.899 75 S HN 0.424 nan 8.310 nan 0.000 0.542 76 P HA -0.143 nan 4.420 nan 0.000 0.215 76 P C 1.804 179.119 177.300 0.026 0.000 1.153 76 P CA 0.947 64.102 63.100 0.091 0.000 0.853 76 P CB 0.006 31.818 31.700 0.186 0.000 0.788 77 Q N -0.192 119.630 119.800 0.038 0.000 2.124 77 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 77 Q C 2.005 177.900 176.000 -0.174 0.000 0.977 77 Q CA 2.068 57.798 55.803 -0.122 0.000 0.850 77 Q CB -0.827 27.938 28.738 0.044 0.000 0.901 77 Q HN 0.109 nan 8.270 nan 0.000 0.429 78 A N -0.145 122.619 122.820 -0.094 0.000 1.898 78 A HA -0.109 4.211 4.320 0.000 0.000 0.216 78 A C 2.357 179.884 177.584 -0.095 0.000 1.181 78 A CA 1.592 53.573 52.037 -0.092 0.000 0.620 78 A CB -0.704 18.234 19.000 -0.103 0.000 0.819 78 A HN 0.245 nan 8.150 nan 0.000 0.442 79 V N 1.035 120.884 119.914 -0.108 0.000 2.407 79 V HA -0.230 3.890 4.120 0.000 0.000 0.248 79 V C 2.999 179.086 176.094 -0.011 0.000 1.055 79 V CA 2.333 64.595 62.300 -0.063 0.000 1.049 79 V CB -0.840 30.943 31.823 -0.066 0.000 0.662 79 V HN 0.823 nan 8.190 nan 0.000 0.455 80 S N -0.653 114.951 115.700 -0.160 0.000 2.402 80 S HA -0.162 4.308 4.470 0.000 0.000 0.229 80 S C 2.035 176.543 174.600 -0.153 0.000 1.021 80 S CA 1.579 59.641 58.200 -0.230 0.000 0.974 80 S CB -0.417 62.349 63.200 -0.724 0.000 0.800 80 S HN 0.481 nan 8.310 nan 0.000 0.484 81 S N 1.095 116.709 115.700 -0.142 0.000 2.402 81 S HA 0.094 4.564 4.470 0.000 0.000 0.229 81 S C 1.289 175.893 174.600 0.006 0.000 1.021 81 S CA 1.066 59.224 58.200 -0.069 0.000 0.974 81 S CB -0.560 62.607 63.200 -0.054 0.000 0.800 81 S HN 0.658 nan 8.310 nan 0.000 0.484 82 F N 2.213 122.113 119.950 -0.083 0.000 2.113 82 F HA -0.088 4.439 4.527 0.000 0.000 0.297 82 F C 2.065 177.863 175.800 -0.003 0.000 1.103 82 F CA 1.014 58.985 58.000 -0.048 0.000 1.248 82 F CB -0.409 38.539 39.000 -0.086 0.000 0.999 82 F HN -0.056 nan 8.300 nan 0.000 0.475 83 V N 1.307 121.229 119.914 0.013 0.000 2.343 83 V HA -0.281 3.839 4.120 0.000 0.000 0.247 83 V C 2.640 178.738 176.094 0.007 0.000 1.051 83 V CA 2.229 64.534 62.300 0.008 0.000 1.036 83 V CB -0.783 31.122 31.823 0.135 0.000 0.654 83 V HN 0.338 nan 8.190 nan 0.000 0.451 84 R N -0.343 120.148 120.500 -0.016 0.000 2.091 84 R HA -0.243 4.097 4.340 0.000 0.000 0.238 84 R C 2.438 178.710 176.300 -0.047 0.000 1.136 84 R CA 2.193 58.283 56.100 -0.018 0.000 0.959 84 R CB -0.256 30.027 30.300 -0.030 0.000 0.856 84 R HN 0.613 nan 8.270 nan 0.000 0.437 85 Q N -0.035 119.710 119.800 -0.092 0.000 2.084 85 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 85 Q C 1.719 177.662 176.000 -0.096 0.000 0.978 85 Q CA 1.474 57.219 55.803 -0.096 0.000 0.844 85 Q CB 0.152 28.822 28.738 -0.112 0.000 0.898 85 Q HN 0.284 nan 8.270 nan 0.000 0.426 86 E N 0.450 120.557 120.200 -0.155 0.000 2.058 86 E HA -0.185 4.165 4.350 0.000 0.000 0.194 86 E C 2.107 178.758 176.600 0.086 0.000 0.997 86 E CA 0.975 57.362 56.400 -0.022 0.000 0.801 86 E CB -0.250 29.470 29.700 0.033 0.000 0.746 86 E HN 0.437 nan 8.360 nan 0.000 0.450 87 L N 0.351 121.609 121.223 0.058 0.000 2.056 87 L HA -0.119 4.221 4.340 0.000 0.000 0.207 87 L C 2.529 179.382 176.870 -0.028 0.000 1.078 87 L CA 1.061 55.892 54.840 -0.015 0.000 0.749 87 L CB -0.501 41.518 42.059 -0.067 0.000 0.901 87 L HN 0.055 nan 8.230 nan 0.000 0.433 88 A N -0.151 122.648 122.820 -0.035 0.000 1.972 88 A HA -0.167 4.153 4.320 0.000 0.000 0.219 88 A C 1.350 178.915 177.584 -0.033 0.000 1.169 88 A CA 1.041 53.050 52.037 -0.046 0.000 0.635 88 A CB -0.411 18.563 19.000 -0.044 0.000 0.810 88 A HN 0.274 nan 8.150 nan 0.000 0.446 89 K N 0.215 120.607 120.400 -0.014 0.000 2.054 89 K HA 0.237 4.557 4.320 0.000 0.000 0.242 89 K C 0.008 176.604 176.600 -0.008 0.000 1.157 89 K CA -0.053 56.230 56.287 -0.006 0.000 1.079 89 K CB -0.184 32.322 32.500 0.010 0.000 1.331 89 K HN 0.402 nan 8.250 nan 0.000 0.317 90 R N -0.575 119.902 120.500 -0.038 0.000 4.000 90 R HA -0.211 4.129 4.340 0.000 0.000 0.362 90 R C 0.349 176.627 176.300 -0.035 0.000 1.183 90 R CA 1.018 57.097 56.100 -0.034 0.000 1.011 90 R CB -2.098 28.183 30.300 -0.032 0.000 1.501 90 R HN 0.699 nan 8.270 nan 0.000 0.553 91 S N -0.970 114.702 115.700 -0.046 0.000 2.694 91 S HA 0.341 4.811 4.470 0.000 0.000 0.278 91 S C 1.152 175.715 174.600 -0.062 0.000 1.152 91 S CA -0.528 57.638 58.200 -0.057 0.000 1.010 91 S CB 1.896 65.046 63.200 -0.082 0.000 1.104 91 S HN 0.335 nan 8.310 nan 0.000 0.547 92 R N 0.364 120.823 120.500 -0.069 0.000 2.080 92 R HA -0.015 4.325 4.340 0.000 0.000 0.236 92 R C 0.825 177.081 176.300 -0.074 0.000 1.137 92 R CA 1.340 57.402 56.100 -0.064 0.000 0.943 92 R CB -0.082 30.179 30.300 -0.064 0.000 0.846 92 R HN 0.711 nan 8.270 nan 0.000 0.431 93 R N 0.926 121.361 120.500 -0.109 0.000 2.472 93 R HA 0.325 4.665 4.340 0.000 0.000 0.294 93 R C -2.582 173.611 176.300 -0.178 0.000 1.243 93 R CA -1.978 54.049 56.100 -0.122 0.000 1.023 93 R CB 1.568 31.791 30.300 -0.128 0.000 1.157 93 R HN 0.083 nan 8.270 nan 0.000 0.530 94 P HA -0.042 nan 4.420 nan 0.000 0.268 94 P C -1.097 176.132 177.300 -0.118 0.000 1.208 94 P CA 0.006 63.046 63.100 -0.101 0.000 0.777 94 P CB 0.378 32.086 31.700 0.012 0.000 0.875 95 Y N 1.056 121.299 120.300 -0.096 0.000 2.436 95 Y HA 0.092 4.642 4.550 0.000 0.000 0.336 95 Y C 1.246 177.055 175.900 -0.151 0.000 1.049 95 Y CA 0.603 58.603 58.100 -0.167 0.000 1.294 95 Y CB 0.264 38.514 38.460 -0.350 0.000 1.179 95 Y HN 0.287 nan 8.280 nan 0.000 0.520 96 Q N 3.625 123.426 119.800 0.001 0.000 2.963 96 Q HA 0.393 4.733 4.340 0.000 0.000 0.262 96 Q C -1.229 174.669 176.000 -0.171 0.000 1.318 96 Q CA -0.310 55.396 55.803 -0.163 0.000 1.089 96 Q CB 0.442 29.040 28.738 -0.234 0.000 1.424 96 Q HN 0.364 nan 8.270 nan 0.000 0.560 97 V N 1.406 121.229 119.914 -0.151 0.000 2.709 97 V HA 0.396 4.516 4.120 0.000 0.000 0.308 97 V C -0.411 175.596 176.094 -0.146 0.000 1.062 97 V CA -1.110 61.097 62.300 -0.154 0.000 0.901 97 V CB 2.220 33.914 31.823 -0.215 0.000 1.003 97 V HN 0.517 nan 8.190 nan 0.000 0.425 98 N N 2.297 120.894 118.700 -0.172 0.000 2.405 98 N HA 0.783 5.523 4.740 0.000 0.000 0.299 98 N C -0.679 174.711 175.510 -0.199 0.000 1.075 98 N CA -0.299 52.512 53.050 -0.399 0.000 0.884 98 N CB 2.677 40.599 38.487 -0.943 0.000 1.194 98 N HN 0.692 nan 8.380 nan 0.000 0.491 99 V N -1.093 118.810 119.914 -0.018 0.000 3.130 99 V HA 0.674 4.794 4.120 0.000 0.000 0.310 99 V C -1.012 175.305 176.094 0.371 0.000 1.158 99 V CA -0.917 61.531 62.300 0.245 0.000 1.029 99 V CB 2.254 34.259 31.823 0.303 0.000 1.057 99 V HN 0.421 nan 8.190 nan 0.000 0.436 100 L N 2.856 124.249 121.223 0.284 0.000 2.385 100 L HA 0.637 4.977 4.340 0.000 0.000 0.273 100 L C -1.009 175.973 176.870 0.187 0.000 0.990 100 L CA -0.502 54.466 54.840 0.213 0.000 0.821 100 L CB 2.086 44.224 42.059 0.132 0.000 1.279 100 L HN 0.606 nan 8.230 nan 0.000 0.412 101 I N 2.475 123.168 120.570 0.205 0.000 2.382 101 I HA 0.409 4.579 4.170 0.000 0.000 0.286 101 I C 0.355 176.589 176.117 0.194 0.000 1.002 101 I CA -0.352 61.071 61.300 0.205 0.000 1.135 101 I CB 1.854 39.995 38.000 0.235 0.000 1.288 101 I HN 0.614 nan 8.210 nan 0.000 0.448 102 G N 4.032 112.913 108.800 0.135 0.000 2.422 102 G HA2 0.707 4.667 3.960 0.000 0.000 0.317 102 G HA3 0.707 4.667 3.960 0.000 0.000 0.317 102 G C -0.481 174.494 174.900 0.125 0.000 1.210 102 G CA -0.545 44.618 45.100 0.105 0.000 0.930 102 G HN 0.753 nan 8.290 nan 0.000 0.468 103 G N -0.032 108.846 108.800 0.131 0.000 2.660 103 G HA2 0.503 4.463 3.960 0.000 0.000 0.294 103 G HA3 0.503 4.463 3.960 0.000 0.000 0.294 103 G C -2.061 172.927 174.900 0.147 0.000 1.369 103 G CA -0.752 44.440 45.100 0.153 0.000 0.912 103 G HN 0.555 nan 8.290 nan 0.000 0.479 104 Y N 1.632 121.987 120.300 0.092 0.000 2.356 104 Y HA 0.363 4.913 4.550 0.000 0.000 0.334 104 Y C 0.719 176.618 175.900 -0.000 0.000 0.958 104 Y CA -0.596 57.539 58.100 0.058 0.000 1.196 104 Y CB 1.653 40.170 38.460 0.095 0.000 1.137 104 Y HN 0.653 nan 8.280 nan 0.000 0.485 105 D N 2.321 122.481 120.400 -0.400 0.000 2.188 105 D HA -0.090 4.550 4.640 0.000 0.000 0.239 105 D C 0.013 176.154 176.300 -0.266 0.000 1.059 105 D CA 1.174 55.023 54.000 -0.251 0.000 0.931 105 D CB 0.225 40.910 40.800 -0.192 0.000 1.011 105 D HN 0.560 nan 8.370 nan 0.000 0.424 106 N N 1.106 119.725 118.700 -0.135 0.000 3.052 106 N HA 0.115 4.855 4.740 0.000 0.000 0.302 106 N C -0.806 174.564 175.510 -0.233 0.000 1.332 106 N CA 0.178 53.177 53.050 -0.085 0.000 1.129 106 N CB 0.586 39.119 38.487 0.075 0.000 1.436 106 N HN 0.258 nan 8.380 nan 0.000 0.536 107 K N 0.809 120.860 120.400 -0.582 0.000 2.525 107 K HA 0.391 4.711 4.320 0.000 0.000 0.254 107 K C -2.833 173.424 176.600 -0.570 0.000 0.934 107 K CA -1.446 54.591 56.287 -0.416 0.000 0.802 107 K CB 3.200 35.583 32.500 -0.196 0.000 1.295 107 K HN -0.024 nan 8.250 nan 0.000 0.433 108 P HA 0.211 nan 4.420 nan 0.000 0.277 108 P C -1.154 176.078 177.300 -0.113 0.000 1.240 108 P CA -0.258 62.774 63.100 -0.112 0.000 0.798 108 P CB 1.109 32.872 31.700 0.105 0.000 0.979 109 E N 0.598 120.740 120.200 -0.096 0.000 2.308 109 E HA 0.479 4.829 4.350 0.000 0.000 0.275 109 E C -1.386 175.081 176.600 -0.221 0.000 0.890 109 E CA -0.863 55.415 56.400 -0.204 0.000 0.754 109 E CB 2.017 31.591 29.700 -0.210 0.000 1.207 109 E HN 0.225 nan 8.360 nan 0.000 0.426 110 L N 3.229 124.240 121.223 -0.353 0.000 2.349 110 L HA 0.475 4.815 4.340 0.000 0.000 0.278 110 L C -1.986 174.652 176.870 -0.386 0.000 0.996 110 L CA -0.482 54.215 54.840 -0.237 0.000 0.825 110 L CB 0.651 42.634 42.059 -0.127 0.000 1.243 110 L HN 0.440 nan 8.230 nan 0.000 0.412 111 Y N 3.241 123.551 120.300 0.017 0.000 2.341 111 Y HA 0.552 5.102 4.550 0.000 0.000 0.338 111 Y C -0.115 175.810 175.900 0.041 0.000 0.965 111 Y CA -0.386 57.727 58.100 0.022 0.000 1.108 111 Y CB 1.794 40.276 38.460 0.037 0.000 1.180 111 Y HN 0.585 nan 8.280 nan 0.000 0.458 112 Q N 4.242 124.143 119.800 0.169 0.000 2.307 112 Q HA 0.731 5.071 4.340 0.000 0.000 0.262 112 Q C -1.683 174.433 176.000 0.193 0.000 0.961 112 Q CA -0.471 55.406 55.803 0.123 0.000 0.882 112 Q CB 0.964 29.681 28.738 -0.034 0.000 1.264 112 Q HN 0.769 nan 8.270 nan 0.000 0.446 113 I N 3.996 124.755 120.570 0.314 0.000 2.512 113 I HA 0.252 4.422 4.170 0.000 0.000 0.287 113 I C -0.779 175.494 176.117 0.260 0.000 1.069 113 I CA -1.058 60.385 61.300 0.238 0.000 1.056 113 I CB 1.761 39.862 38.000 0.169 0.000 1.229 113 I HN 0.733 nan 8.210 nan 0.000 0.429 114 D N 4.592 125.111 120.400 0.197 0.000 2.451 114 D HA 0.055 4.695 4.640 0.000 0.000 0.259 114 D C 0.920 177.242 176.300 0.037 0.000 1.201 114 D CA -0.387 53.688 54.000 0.125 0.000 1.028 114 D CB 0.415 41.324 40.800 0.180 0.000 1.095 114 D HN 0.643 nan 8.370 nan 0.000 0.539 115 Y N -1.639 118.590 120.300 -0.117 0.000 2.569 115 Y HA 0.054 4.604 4.550 0.000 0.000 0.293 115 Y C 1.473 177.317 175.900 -0.093 0.000 1.144 115 Y CA 0.523 58.539 58.100 -0.141 0.000 1.321 115 Y CB -0.433 37.944 38.460 -0.138 0.000 0.982 115 Y HN 0.175 nan 8.280 nan 0.000 0.558 116 L N 0.787 121.667 121.223 -0.573 0.000 2.492 116 L HA 0.258 4.598 4.340 0.000 0.000 0.223 116 L C 1.673 178.417 176.870 -0.210 0.000 1.132 116 L CA 0.740 55.302 54.840 -0.463 0.000 0.850 116 L CB -0.411 41.370 42.059 -0.463 0.000 0.966 116 L HN 0.607 nan 8.230 nan 0.000 0.454 117 G N 0.275 108.994 108.800 -0.135 0.000 2.130 117 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 117 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 117 G C 0.166 175.037 174.900 -0.048 0.000 0.999 117 G CA 0.023 45.081 45.100 -0.069 0.000 0.686 117 G HN 0.232 nan 8.290 nan 0.000 0.515 118 T N 0.995 115.521 114.554 -0.046 0.000 2.739 118 T HA 0.481 4.831 4.350 0.000 0.000 0.298 118 T C 0.207 174.922 174.700 0.025 0.000 0.929 118 T CA 0.193 62.281 62.100 -0.020 0.000 1.014 118 T CB 1.653 70.505 68.868 -0.026 0.000 0.914 118 T HN 0.477 nan 8.240 nan 0.000 0.509 119 K N 2.727 123.142 120.400 0.025 0.000 2.207 119 K HA 0.737 5.057 4.320 0.000 0.000 0.255 119 K C -1.438 175.201 176.600 0.064 0.000 0.941 119 K CA -0.769 55.554 56.287 0.061 0.000 0.825 119 K CB 1.667 34.194 32.500 0.045 0.000 1.119 119 K HN 0.390 nan 8.250 nan 0.000 0.430 120 V N 2.518 122.490 119.914 0.097 0.000 3.012 120 V HA 0.294 4.414 4.120 0.000 0.000 0.307 120 V C -1.544 174.605 176.094 0.090 0.000 1.166 120 V CA -0.717 61.620 62.300 0.062 0.000 0.974 120 V CB 2.096 33.910 31.823 -0.015 0.000 1.040 120 V HN 0.896 nan 8.190 nan 0.000 0.428 121 E N 4.932 125.151 120.200 0.032 0.000 2.156 121 E HA 0.623 4.973 4.350 0.000 0.000 0.279 121 E C -1.687 174.806 176.600 -0.179 0.000 0.965 121 E CA -0.275 56.044 56.400 -0.135 0.000 0.789 121 E CB 1.488 31.089 29.700 -0.165 0.000 1.098 121 E HN 0.620 nan 8.360 nan 0.000 0.397 122 L N 4.262 125.347 121.223 -0.230 0.000 2.359 122 L HA 0.388 4.728 4.340 0.000 0.000 0.256 122 L C -2.022 174.680 176.870 -0.281 0.000 1.026 122 L CA -2.053 52.631 54.840 -0.259 0.000 0.828 122 L CB 2.165 44.070 42.059 -0.257 0.000 1.406 122 L HN 0.303 nan 8.230 nan 0.000 0.413 123 P HA -0.034 nan 4.420 nan 0.000 0.218 123 P C -1.315 175.804 177.300 -0.302 0.000 1.152 123 P CA 1.142 64.021 63.100 -0.369 0.000 0.826 123 P CB 0.186 31.529 31.700 -0.595 0.000 0.790 124 Y N -3.692 116.444 120.300 -0.274 0.000 2.544 124 Y HA 0.804 5.354 4.550 0.000 0.000 0.342 124 Y C -0.232 175.649 175.900 -0.033 0.000 1.062 124 Y CA -1.674 56.314 58.100 -0.186 0.000 1.023 124 Y CB 0.771 39.082 38.460 -0.248 0.000 1.308 124 Y HN -0.121 nan 8.280 nan 0.000 0.457 125 G N 0.109 108.939 108.800 0.051 0.000 2.695 125 G HA2 0.890 4.850 3.960 0.000 0.000 0.290 125 G HA3 0.890 4.850 3.960 0.000 0.000 0.290 125 G C -1.997 172.813 174.900 -0.150 0.000 1.410 125 G CA -0.640 44.494 45.100 0.056 0.000 0.844 125 G HN 1.374 nan 8.290 nan 0.000 0.478 126 A N 0.114 122.825 122.820 -0.181 0.000 2.604 126 A HA 0.774 5.094 4.320 0.000 0.000 0.295 126 A C -1.667 175.803 177.584 -0.190 0.000 1.067 126 A CA -0.685 51.207 52.037 -0.242 0.000 0.683 126 A CB 1.523 20.276 19.000 -0.411 0.000 1.281 126 A HN 0.758 nan 8.150 nan 0.000 0.407 127 H N -0.046 119.030 119.070 0.010 0.000 2.569 127 H HA 0.725 5.281 4.556 0.000 0.000 0.357 127 H C 0.767 176.101 175.328 0.010 0.000 1.153 127 H CA 0.691 56.760 56.048 0.036 0.000 1.193 127 H CB 1.769 31.552 29.762 0.034 0.000 1.602 127 H HN 1.954 nan 8.280 nan 0.000 0.523 128 G N 1.015 109.903 108.800 0.147 0.000 2.545 128 G HA2 -0.296 3.664 3.960 0.000 0.000 0.216 128 G HA3 -0.296 3.664 3.960 0.000 0.000 0.216 128 G C 0.019 174.952 174.900 0.056 0.000 1.314 128 G CA 0.102 45.193 45.100 -0.016 0.000 0.906 128 G HN 0.531 nan 8.290 nan 0.000 0.563 129 Y N 1.169 121.605 120.300 0.226 0.000 2.439 129 Y HA 0.089 4.639 4.550 0.000 0.000 0.292 129 Y C 3.276 179.380 175.900 0.339 0.000 1.130 129 Y CA 1.621 59.897 58.100 0.294 0.000 1.254 129 Y CB -0.442 38.103 38.460 0.141 0.000 1.000 129 Y HN 0.429 nan 8.280 nan 0.000 0.554 130 S N -0.035 115.871 115.700 0.342 0.000 2.368 130 S HA -0.269 4.201 4.470 0.000 0.000 0.226 130 S C 2.517 177.224 174.600 0.180 0.000 1.044 130 S CA 1.528 59.871 58.200 0.239 0.000 1.062 130 S CB -1.092 62.119 63.200 0.019 0.000 0.931 130 S HN 0.676 nan 8.310 nan 0.000 0.440 131 G N 0.312 109.144 108.800 0.054 0.000 2.507 131 G HA2 -0.229 3.731 3.960 0.000 0.000 0.221 131 G HA3 -0.229 3.731 3.960 0.000 0.000 0.221 131 G C 1.065 176.000 174.900 0.058 0.000 1.119 131 G CA 0.754 45.769 45.100 -0.142 0.000 0.751 131 G HN 0.510 nan 8.290 nan 0.000 0.574 132 F N -0.700 119.296 119.950 0.076 0.000 2.333 132 F HA 0.050 4.577 4.527 0.000 0.000 0.300 132 F C 1.967 177.656 175.800 -0.185 0.000 1.083 132 F CA 0.940 58.898 58.000 -0.071 0.000 1.395 132 F CB -0.016 38.850 39.000 -0.224 0.000 1.056 132 F HN 0.237 nan 8.300 nan 0.000 0.529 133 Y N -2.464 117.958 120.300 0.203 0.000 2.535 133 Y HA 0.041 4.591 4.550 0.000 0.000 0.264 133 Y C 2.419 178.341 175.900 0.036 0.000 1.087 133 Y CA 0.623 58.793 58.100 0.117 0.000 1.285 133 Y CB -0.740 37.772 38.460 0.087 0.000 1.200 133 Y HN -0.044 nan 8.280 nan 0.000 0.514 134 T N -2.713 111.908 114.554 0.111 0.000 3.035 134 T HA -0.042 4.308 4.350 0.000 0.000 0.259 134 T C 1.534 176.173 174.700 -0.102 0.000 1.078 134 T CA 0.606 62.667 62.100 -0.064 0.000 1.132 134 T CB -0.637 68.108 68.868 -0.205 0.000 0.900 134 T HN 0.052 nan 8.240 nan 0.000 0.480 135 F N 3.194 123.186 119.950 0.069 0.000 2.134 135 F HA -0.008 4.519 4.527 0.000 0.000 0.299 135 F C 3.073 178.937 175.800 0.107 0.000 1.097 135 F CA 1.276 59.341 58.000 0.108 0.000 1.264 135 F CB -0.722 38.300 39.000 0.037 0.000 1.001 135 F HN 0.366 nan 8.300 nan 0.000 0.479 136 S N -0.175 115.680 115.700 0.258 0.000 2.414 136 S HA -0.111 4.359 4.470 0.000 0.000 0.227 136 S C 2.093 176.800 174.600 0.178 0.000 1.022 136 S CA 0.629 58.943 58.200 0.190 0.000 0.958 136 S CB -0.951 62.334 63.200 0.141 0.000 0.797 136 S HN 0.431 nan 8.310 nan 0.000 0.493 137 L N 0.878 122.188 121.223 0.146 0.000 1.994 137 L HA -0.006 4.334 4.340 0.000 0.000 0.208 137 L C 2.446 179.410 176.870 0.156 0.000 1.071 137 L CA 1.588 56.517 54.840 0.149 0.000 0.745 137 L CB -0.360 41.725 42.059 0.043 0.000 0.892 137 L HN 0.349 nan 8.230 nan 0.000 0.431 138 L N -0.696 120.501 121.223 -0.043 0.000 2.201 138 L HA -0.206 4.134 4.340 0.000 0.000 0.212 138 L C 2.015 178.790 176.870 -0.158 0.000 1.105 138 L CA 0.714 55.378 54.840 -0.294 0.000 0.775 138 L CB -0.662 40.810 42.059 -0.979 0.000 0.913 138 L HN 0.279 nan 8.230 nan 0.000 0.440 139 D N -1.054 119.401 120.400 0.091 0.000 2.218 139 D HA -0.203 4.437 4.640 0.000 0.000 0.204 139 D C 1.948 178.400 176.300 0.253 0.000 0.976 139 D CA 1.148 55.301 54.000 0.255 0.000 0.853 139 D CB 0.117 41.066 40.800 0.249 0.000 0.939 139 D HN 0.356 nan 8.370 nan 0.000 0.481 140 H N -0.989 118.152 119.070 0.119 0.000 2.361 140 H HA 0.066 4.622 4.556 0.000 0.000 0.308 140 H C 1.366 176.681 175.328 -0.022 0.000 1.053 140 H CA 1.491 57.574 56.048 0.058 0.000 1.377 140 H CB -0.043 29.769 29.762 0.084 0.000 1.434 140 H HN 0.114 nan 8.280 nan 0.000 0.548 141 H N -1.691 117.364 119.070 -0.025 0.000 2.544 141 H HA 0.077 4.633 4.556 0.000 0.000 0.269 141 H C -0.181 175.120 175.328 -0.045 0.000 0.970 141 H CA 0.371 56.356 56.048 -0.104 0.000 1.219 141 H CB -0.261 29.463 29.762 -0.063 0.000 1.421 141 H HN 0.284 nan 8.280 nan 0.000 0.555 142 Y N 2.088 122.372 120.300 -0.027 0.000 2.411 142 Y HA 0.273 4.823 4.550 0.000 0.000 0.333 142 Y C -0.148 175.764 175.900 0.021 0.000 1.186 142 Y CA -0.433 57.646 58.100 -0.036 0.000 1.381 142 Y CB 0.438 38.822 38.460 -0.127 0.000 1.273 142 Y HN -0.058 nan 8.280 nan 0.000 0.546 143 R N 6.096 126.059 120.500 -0.894 0.000 2.604 143 R HA 0.251 4.591 4.340 0.000 0.000 0.281 143 R C -2.225 173.535 176.300 -0.900 0.000 1.020 143 R CA -2.277 53.444 56.100 -0.630 0.000 0.899 143 R CB 1.394 31.513 30.300 -0.303 0.000 1.205 143 R HN 0.432 nan 8.270 nan 0.000 0.450 144 P HA -0.175 nan 4.420 nan 0.000 0.213 144 P C 0.514 177.742 177.300 -0.121 0.000 1.170 144 P CA 1.398 64.401 63.100 -0.162 0.000 0.902 144 P CB 0.183 31.875 31.700 -0.013 0.000 0.789 145 D N -1.442 118.894 120.400 -0.107 0.000 2.338 145 D HA -0.058 4.582 4.640 0.000 0.000 0.239 145 D C 0.518 176.778 176.300 -0.067 0.000 1.095 145 D CA 0.143 54.107 54.000 -0.061 0.000 0.888 145 D CB -1.190 39.583 40.800 -0.046 0.000 0.899 145 D HN 0.189 nan 8.370 nan 0.000 0.525 146 M N 0.947 120.479 119.600 -0.113 0.000 2.252 146 M HA 0.071 4.551 4.480 0.000 0.000 0.333 146 M C 0.965 177.254 176.300 -0.017 0.000 1.111 146 M CA 0.195 55.448 55.300 -0.079 0.000 1.140 146 M CB 0.731 33.261 32.600 -0.116 0.000 1.538 146 M HN 0.036 nan 8.290 nan 0.000 0.448 147 T N -1.301 113.250 114.554 -0.006 0.000 2.816 147 T HA 0.191 4.541 4.350 0.000 0.000 0.282 147 T C 1.042 175.759 174.700 0.029 0.000 0.993 147 T CA -0.729 61.379 62.100 0.013 0.000 0.994 147 T CB 0.915 69.788 68.868 0.008 0.000 1.025 147 T HN 0.678 nan 8.240 nan 0.000 0.529 148 T N 0.370 114.946 114.554 0.036 0.000 2.720 148 T HA -0.107 4.243 4.350 0.000 0.000 0.268 148 T C 1.810 176.538 174.700 0.047 0.000 1.037 148 T CA 1.811 63.939 62.100 0.047 0.000 1.144 148 T CB -0.473 68.419 68.868 0.040 0.000 0.864 148 T HN 0.839 nan 8.240 nan 0.000 0.444 149 E N 1.422 121.642 120.200 0.033 0.000 2.110 149 E HA -0.136 4.214 4.350 0.000 0.000 0.193 149 E C 2.049 178.668 176.600 0.032 0.000 0.988 149 E CA 1.396 57.815 56.400 0.031 0.000 0.804 149 E CB -0.166 29.544 29.700 0.016 0.000 0.745 149 E HN 0.588 nan 8.360 nan 0.000 0.458 150 E N -0.739 119.475 120.200 0.023 0.000 2.106 150 E HA -0.078 4.272 4.350 0.000 0.000 0.192 150 E C 2.065 178.689 176.600 0.039 0.000 0.984 150 E CA 0.775 57.185 56.400 0.018 0.000 0.806 150 E CB -0.260 29.438 29.700 -0.004 0.000 0.750 150 E HN 0.430 nan 8.360 nan 0.000 0.458 151 G N 1.606 110.439 108.800 0.056 0.000 2.418 151 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 151 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 151 G C 1.603 176.562 174.900 0.098 0.000 1.158 151 G CA 0.444 45.595 45.100 0.086 0.000 0.771 151 G HN 0.079 nan 8.290 nan 0.000 0.545 152 L N 0.514 121.802 121.223 0.108 0.000 2.083 152 L HA -0.069 4.271 4.340 0.000 0.000 0.209 152 L C 2.418 179.389 176.870 0.168 0.000 1.083 152 L CA 1.168 56.115 54.840 0.180 0.000 0.752 152 L CB -0.385 41.781 42.059 0.178 0.000 0.899 152 L HN 0.102 nan 8.230 nan 0.000 0.433 153 D N -0.113 120.334 120.400 0.079 0.000 2.178 153 D HA -0.143 4.497 4.640 0.000 0.000 0.202 153 D C 2.106 178.430 176.300 0.041 0.000 0.974 153 D CA 0.868 54.889 54.000 0.036 0.000 0.841 153 D CB -0.019 40.787 40.800 0.011 0.000 0.953 153 D HN 0.117 nan 8.370 nan 0.000 0.478 154 L N 0.516 121.770 121.223 0.051 0.000 2.056 154 L HA -0.048 4.292 4.340 0.000 0.000 0.207 154 L C 2.200 179.088 176.870 0.031 0.000 1.078 154 L CA 1.200 56.057 54.840 0.028 0.000 0.749 154 L CB -0.509 41.584 42.059 0.055 0.000 0.901 154 L HN 0.020 nan 8.230 nan 0.000 0.433 155 L N -0.773 120.503 121.223 0.089 0.000 2.056 155 L HA -0.250 4.090 4.340 0.000 0.000 0.207 155 L C 2.620 179.608 176.870 0.198 0.000 1.078 155 L CA 1.433 56.335 54.840 0.103 0.000 0.749 155 L CB -0.465 41.654 42.059 0.099 0.000 0.901 155 L HN 0.298 nan 8.230 nan 0.000 0.433 156 K N -0.005 120.578 120.400 0.306 0.000 2.074 156 K HA -0.256 4.064 4.320 0.000 0.000 0.209 156 K C 2.126 178.782 176.600 0.094 0.000 1.048 156 K CA 1.475 57.909 56.287 0.245 0.000 0.926 156 K CB -0.082 32.417 32.500 -0.003 0.000 0.713 156 K HN 0.078 nan 8.250 nan 0.000 0.444 157 L N 0.939 122.175 121.223 0.022 0.000 2.083 157 L HA -0.208 4.132 4.340 0.000 0.000 0.209 157 L C 2.269 179.116 176.870 -0.038 0.000 1.083 157 L CA 1.467 56.277 54.840 -0.049 0.000 0.752 157 L CB -0.597 41.374 42.059 -0.148 0.000 0.899 157 L HN 0.334 nan 8.230 nan 0.000 0.433 158 C N -2.320 116.970 119.300 -0.016 0.000 2.462 158 C HA -0.103 4.357 4.460 0.000 0.000 0.278 158 C C 2.706 177.704 174.990 0.013 0.000 1.253 158 C CA 0.713 59.717 59.018 -0.024 0.000 1.713 158 C CB -0.674 27.038 27.740 -0.047 0.000 2.049 158 C HN 0.383 nan 8.230 nan 0.000 0.477 159 V N 0.841 120.802 119.914 0.078 0.000 2.392 159 V HA -0.290 3.830 4.120 0.000 0.000 0.249 159 V C 2.430 178.621 176.094 0.161 0.000 1.059 159 V CA 1.951 64.349 62.300 0.163 0.000 1.051 159 V CB -0.877 31.116 31.823 0.285 0.000 0.658 159 V HN 0.643 nan 8.190 nan 0.000 0.455 160 Q N -0.436 119.419 119.800 0.092 0.000 2.079 160 Q HA -0.253 4.087 4.340 0.000 0.000 0.200 160 Q C 2.327 178.335 176.000 0.013 0.000 0.974 160 Q CA 1.703 57.534 55.803 0.046 0.000 0.840 160 Q CB -0.190 28.555 28.738 0.013 0.000 0.898 160 Q HN 0.626 nan 8.270 nan 0.000 0.430 161 E N 1.192 121.385 120.200 -0.011 0.000 2.077 161 E HA -0.145 4.205 4.350 0.000 0.000 0.193 161 E C 1.749 178.264 176.600 -0.142 0.000 0.989 161 E CA 1.079 57.443 56.400 -0.060 0.000 0.800 161 E CB -0.201 29.472 29.700 -0.044 0.000 0.746 161 E HN 0.305 nan 8.360 nan 0.000 0.452 162 L N 0.228 121.398 121.223 -0.089 0.000 2.056 162 L HA -0.092 4.248 4.340 0.000 0.000 0.207 162 L C 2.306 179.241 176.870 0.108 0.000 1.078 162 L CA 1.447 56.232 54.840 -0.092 0.000 0.749 162 L CB -0.393 41.640 42.059 -0.044 0.000 0.901 162 L HN 0.166 nan 8.230 nan 0.000 0.433 163 E N -0.193 120.110 120.200 0.171 0.000 2.418 163 E HA -0.205 4.145 4.350 0.000 0.000 0.197 163 E C 1.920 178.511 176.600 -0.015 0.000 1.026 163 E CA 0.556 56.995 56.400 0.064 0.000 0.862 163 E CB 0.200 29.895 29.700 -0.009 0.000 0.799 163 E HN 0.354 nan 8.360 nan 0.000 0.518 164 K N 0.260 120.638 120.400 -0.037 0.000 2.190 164 K HA 0.042 4.362 4.320 0.000 0.000 0.202 164 K C 1.858 178.418 176.600 -0.068 0.000 1.045 164 K CA 0.249 56.507 56.287 -0.050 0.000 0.976 164 K CB 0.460 32.934 32.500 -0.043 0.000 0.849 164 K HN -0.126 nan 8.250 nan 0.000 0.468 165 R N -0.068 120.342 120.500 -0.150 0.000 2.237 165 R HA 0.218 4.558 4.340 0.000 0.000 0.195 165 R C 0.541 176.762 176.300 -0.132 0.000 0.956 165 R CA 0.123 56.130 56.100 -0.155 0.000 1.029 165 R CB 0.130 30.303 30.300 -0.211 0.000 0.972 165 R HN 0.237 nan 8.270 nan 0.000 0.493 166 M N 1.912 121.408 119.600 -0.173 0.000 2.228 166 M HA 0.115 4.595 4.480 0.000 0.000 0.351 166 M C -1.271 175.058 176.300 0.049 0.000 1.233 166 M CA -1.513 53.787 55.300 -0.001 0.000 1.129 166 M CB 0.350 32.996 32.600 0.077 0.000 1.604 166 M HN -0.230 nan 8.290 nan 0.000 0.457 167 P HA 0.013 nan 4.420 nan 0.000 0.219 167 P C 0.304 177.633 177.300 0.048 0.000 1.150 167 P CA 1.089 64.209 63.100 0.034 0.000 0.814 167 P CB 0.239 31.945 31.700 0.010 0.000 0.787 168 M N -0.195 119.461 119.600 0.093 0.000 2.288 168 M HA 0.143 4.623 4.480 0.000 0.000 0.334 168 M C 0.051 176.419 176.300 0.113 0.000 1.150 168 M CA -0.254 55.110 55.300 0.107 0.000 1.118 168 M CB 0.519 33.206 32.600 0.144 0.000 1.501 168 M HN -0.181 nan 8.290 nan 0.000 0.462 169 D N 2.574 123.001 120.400 0.045 0.000 2.428 169 D HA 0.180 4.820 4.640 0.000 0.000 0.221 169 D C 0.135 176.424 176.300 -0.018 0.000 1.123 169 D CA -0.350 53.609 54.000 -0.068 0.000 0.869 169 D CB 0.203 40.958 40.800 -0.075 0.000 1.032 169 D HN 0.439 nan 8.370 nan 0.000 0.506 170 F N 1.770 121.726 119.950 0.009 0.000 2.797 170 F HA 0.292 4.819 4.527 0.000 0.000 0.302 170 F C 0.951 176.755 175.800 0.007 0.000 1.130 170 F CA -0.715 57.292 58.000 0.012 0.000 1.387 170 F CB -0.038 38.970 39.000 0.014 0.000 1.107 170 F HN 0.008 nan 8.300 nan 0.000 0.577 171 K N 1.193 121.437 120.400 -0.260 0.000 3.096 171 K HA -0.139 4.181 4.320 0.000 0.000 0.266 171 K C 0.769 177.318 176.600 -0.085 0.000 1.043 171 K CA 0.741 56.934 56.287 -0.156 0.000 0.758 171 K CB -2.136 30.348 32.500 -0.028 0.000 1.260 171 K HN 1.115 nan 8.250 nan 0.000 0.481 172 G N -1.855 106.821 108.800 -0.207 0.000 2.796 172 G HA2 -0.175 3.785 3.960 0.000 0.000 0.226 172 G HA3 -0.175 3.785 3.960 0.000 0.000 0.226 172 G C -0.133 174.934 174.900 0.278 0.000 1.381 172 G CA 0.086 45.236 45.100 0.084 0.000 0.867 172 G HN 1.163 nan 8.290 nan 0.000 0.552 173 V N -2.594 117.426 119.914 0.178 0.000 3.102 173 V HA 0.866 4.986 4.120 0.000 0.000 0.312 173 V C 0.348 176.411 176.094 -0.051 0.000 1.135 173 V CA -1.377 60.948 62.300 0.041 0.000 1.022 173 V CB 2.085 33.862 31.823 -0.076 0.000 1.056 173 V HN 1.057 nan 8.190 nan 0.000 0.436 174 I N 1.909 122.428 120.570 -0.086 0.000 2.354 174 I HA 0.568 4.738 4.170 0.000 0.000 0.292 174 I C -0.704 175.317 176.117 -0.161 0.000 0.989 174 I CA -0.834 60.415 61.300 -0.086 0.000 1.188 174 I CB 1.962 39.930 38.000 -0.053 0.000 1.342 174 I HN 0.474 nan 8.210 nan 0.000 0.457 175 V N 6.923 126.730 119.914 -0.178 0.000 2.513 175 V HA 0.474 4.594 4.120 0.000 0.000 0.299 175 V C -0.180 175.861 176.094 -0.088 0.000 1.035 175 V CA -0.766 61.410 62.300 -0.205 0.000 0.889 175 V CB 1.797 33.415 31.823 -0.342 0.000 0.988 175 V HN 0.644 nan 8.190 nan 0.000 0.440 176 K N 4.641 124.999 120.400 -0.070 0.000 2.422 176 K HA 0.695 5.015 4.320 0.000 0.000 0.251 176 K C -1.451 175.141 176.600 -0.013 0.000 0.933 176 K CA -0.682 55.586 56.287 -0.031 0.000 0.798 176 K CB 2.924 35.406 32.500 -0.030 0.000 1.238 176 K HN 0.485 nan 8.250 nan 0.000 0.428 177 I N 2.209 122.780 120.570 0.002 0.000 2.404 177 I HA 0.333 4.503 4.170 0.000 0.000 0.293 177 I C -0.619 175.509 176.117 0.020 0.000 0.992 177 I CA -1.250 60.060 61.300 0.017 0.000 1.149 177 I CB 1.949 39.961 38.000 0.020 0.000 1.315 177 I HN 0.157 nan 8.210 nan 0.000 0.446 178 V N 5.012 124.955 119.914 0.048 0.000 2.407 178 V HA 0.466 4.586 4.120 0.000 0.000 0.291 178 V C -0.761 175.400 176.094 0.112 0.000 1.018 178 V CA -0.409 61.936 62.300 0.074 0.000 0.842 178 V CB 1.329 33.216 31.823 0.107 0.000 0.996 178 V HN 0.924 nan 8.190 nan 0.000 0.426 179 D N 2.814 123.231 120.400 0.028 0.000 2.812 179 D HA 0.274 4.914 4.640 0.000 0.000 0.318 179 D C 0.884 176.855 176.300 -0.548 0.000 1.234 179 D CA -0.576 53.300 54.000 -0.206 0.000 0.989 179 D CB 0.815 41.495 40.800 -0.200 0.000 1.442 179 D HN 0.340 nan 8.370 nan 0.000 0.537 180 K N -0.797 118.823 120.400 -1.300 0.000 2.286 180 K HA -0.115 4.205 4.320 0.000 0.000 0.203 180 K C -0.345 176.158 176.600 -0.160 0.000 1.045 180 K CA 1.026 56.793 56.287 -0.867 0.000 0.935 180 K CB -0.441 31.662 32.500 -0.663 0.000 0.737 180 K HN 0.350 nan 8.250 nan 0.000 0.460 184 I N 1.361 121.864 120.570 -0.111 0.000 2.406 184 I HA 0.565 4.735 4.170 0.000 0.000 0.290 184 I C 0.048 176.140 176.117 -0.043 0.000 0.999 184 I CA -0.746 60.522 61.300 -0.053 0.000 1.124 184 I CB 2.045 40.020 38.000 -0.042 0.000 1.289 184 I HN 0.667 nan 8.210 nan 0.000 0.441 185 R N 4.730 125.215 120.500 -0.026 0.000 2.744 185 R HA 0.582 4.922 4.340 0.000 0.000 0.279 185 R C -1.191 175.105 176.300 -0.008 0.000 0.977 185 R CA -0.961 55.129 56.100 -0.018 0.000 0.906 185 R CB 1.913 32.203 30.300 -0.017 0.000 1.197 185 R HN 0.563 nan 8.270 nan 0.000 0.463 186 Q N 2.282 122.080 119.800 -0.003 0.000 2.314 186 Q HA 0.259 4.599 4.340 0.000 0.000 0.259 186 Q C -0.927 175.084 176.000 0.019 0.000 0.951 186 Q CA -0.843 54.961 55.803 0.002 0.000 0.909 186 Q CB 1.839 30.576 28.738 -0.001 0.000 1.236 186 Q HN 0.590 nan 8.270 nan 0.000 0.444 187 V N 5.761 125.695 119.914 0.033 0.000 2.341 187 V HA -0.052 4.068 4.120 0.000 0.000 0.248 187 V C 0.752 176.896 176.094 0.083 0.000 1.107 187 V CA 0.182 62.525 62.300 0.071 0.000 1.069 187 V CB -0.173 31.727 31.823 0.129 0.000 1.177 187 V HN 0.891 nan 8.190 nan 0.000 0.492 188 D N 3.034 123.469 120.400 0.059 0.000 2.350 188 D HA -0.150 4.490 4.640 0.000 0.000 0.216 188 D C 0.584 176.928 176.300 0.073 0.000 0.968 188 D CA 0.640 54.674 54.000 0.056 0.000 0.894 188 D CB -0.009 40.812 40.800 0.034 0.000 0.909 188 D HN 0.681 nan 8.370 nan 0.000 0.520 189 D N -0.717 119.735 120.400 0.086 0.000 2.514 189 D HA 0.081 4.721 4.640 0.000 0.000 0.267 189 D C -0.490 175.872 176.300 0.103 0.000 1.165 189 D CA -0.809 53.233 54.000 0.071 0.000 0.958 189 D CB -0.200 40.616 40.800 0.027 0.000 0.992 189 D HN 0.111 nan 8.370 nan 0.000 0.506 190 F N 0.733 120.684 119.950 0.002 0.000 2.784 190 F HA 0.100 4.627 4.527 0.000 0.000 0.323 190 F C 1.659 177.461 175.800 0.003 0.000 1.085 190 F CA -0.015 57.987 58.000 0.004 0.000 1.196 190 F CB 0.704 39.710 39.000 0.010 0.000 1.053 190 F HN -0.064 nan 8.300 nan 0.000 0.578 191 Q N 1.208 121.086 119.800 0.131 0.000 2.561 191 Q HA 0.178 4.518 4.340 0.000 0.000 0.217 191 Q C 0.257 176.246 176.000 -0.018 0.000 0.980 191 Q CA 0.971 56.816 55.803 0.070 0.000 0.927 191 Q CB -0.059 28.708 28.738 0.048 0.000 0.980 191 Q HN 0.275 nan 8.270 nan 0.000 0.525 192 A N -0.346 122.419 122.820 -0.091 0.000 2.188 192 A HA 0.116 4.436 4.320 0.000 0.000 0.243 192 A C -0.742 176.738 177.584 -0.173 0.000 1.509 192 A CA -0.675 51.286 52.037 -0.125 0.000 1.574 192 A CB -0.261 18.698 19.000 -0.069 0.000 1.049 192 A HN 0.123 nan 8.150 nan 0.000 0.850 193 Q N 0.000 119.609 119.800 -0.319 0.000 2.315 193 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 193 Q CA 0.000 55.623 55.803 -0.300 0.000 1.022 193 Q CB 0.000 28.461 28.738 -0.461 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481