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_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 0.000 176.360 176.300 0.101 0.000 1.140 -1 M CA 0.000 55.361 55.300 0.102 0.000 0.988 -1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 I N 1.352 121.846 120.570 -0.126 0.000 2.325 2 I HA 0.299 4.469 4.170 0.000 0.000 0.291 2 I C -0.223 175.803 176.117 -0.151 0.000 1.019 2 I CA -0.517 60.649 61.300 -0.223 0.000 1.302 2 I CB 0.337 38.008 38.000 -0.548 0.000 1.401 2 I HN 0.228 nan 8.210 nan 0.000 0.485 3 I N 8.252 128.768 120.570 -0.089 0.000 2.448 3 I HA 0.425 4.595 4.170 0.000 0.000 0.281 3 I C -0.380 175.692 176.117 -0.075 0.000 1.027 3 I CA -0.637 60.628 61.300 -0.058 0.000 1.111 3 I CB 0.992 39.017 38.000 0.042 0.000 1.236 3 I HN 0.288 nan 8.210 nan 0.000 0.452 4 L N 4.820 125.979 121.223 -0.107 0.000 2.323 4 L HA 0.982 5.322 4.340 0.000 0.000 0.265 4 L C 0.239 177.062 176.870 -0.077 0.000 1.012 4 L CA -0.752 54.020 54.840 -0.114 0.000 0.820 4 L CB 2.506 44.483 42.059 -0.137 0.000 1.334 4 L HN 0.626 nan 8.230 nan 0.000 0.427 5 G N 1.437 110.206 108.800 -0.051 0.000 2.753 5 G HA2 0.667 4.627 3.960 0.000 0.000 0.297 5 G HA3 0.667 4.627 3.960 0.000 0.000 0.297 5 G C -2.120 172.795 174.900 0.026 0.000 1.430 5 G CA -0.333 44.758 45.100 -0.015 0.000 1.040 5 G HN 0.533 nan 8.290 nan 0.000 0.530 6 I N 1.050 121.648 120.570 0.046 0.000 2.548 6 I HA 0.620 4.790 4.170 0.000 0.000 0.287 6 I C -0.341 175.849 176.117 0.120 0.000 1.103 6 I CA -1.048 60.314 61.300 0.104 0.000 1.049 6 I CB 1.733 39.806 38.000 0.122 0.000 1.232 6 I HN 0.516 nan 8.210 nan 0.000 0.429 7 R N 7.831 128.410 120.500 0.131 0.000 2.198 7 R HA 0.603 4.943 4.340 0.000 0.000 0.339 7 R C -0.671 175.787 176.300 0.263 0.000 1.020 7 R CA -0.511 55.670 56.100 0.136 0.000 0.864 7 R CB 0.889 31.220 30.300 0.050 0.000 1.105 7 R HN 0.619 nan 8.270 nan 0.000 0.463 8 V N 1.649 121.684 119.914 0.202 0.000 4.219 8 V HA 0.329 4.449 4.120 0.000 0.000 0.275 8 V C 0.081 176.245 176.094 0.117 0.000 1.240 8 V CA -0.798 61.606 62.300 0.174 0.000 0.821 8 V CB 0.051 31.942 31.823 0.114 0.000 1.250 8 V HN 0.725 nan 8.190 nan 0.000 0.428 9 Q N 0.417 120.259 119.800 0.070 0.000 2.244 9 Q HA 0.149 4.489 4.340 0.000 0.000 0.278 9 Q C 0.738 176.793 176.000 0.091 0.000 1.093 9 Q CA 1.010 56.848 55.803 0.059 0.000 0.916 9 Q CB -0.252 28.507 28.738 0.035 0.000 1.159 9 Q HN 0.702 nan 8.270 nan 0.000 0.384 10 K N 1.373 121.737 120.400 -0.059 0.000 6.552 10 K HA -0.368 3.952 4.320 0.000 0.000 0.431 10 K C 0.299 176.847 176.600 -0.087 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 0.834 nan 8.250 nan 0.000 0.885 11 S N 0.041 115.857 115.700 0.192 0.000 2.747 11 S HA 0.636 5.106 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 -1.003 57.314 58.200 0.194 0.000 0.995 11 S CB 2.321 65.594 63.200 0.122 0.000 1.113 11 S HN 0.144 nan 8.310 nan 0.000 0.547 12 V N 1.269 121.258 119.914 0.125 0.000 2.531 12 V HA 0.512 4.632 4.120 0.000 0.000 0.301 12 V C -1.184 174.949 176.094 0.066 0.000 1.034 12 V CA -0.600 61.753 62.300 0.087 0.000 0.865 12 V CB 1.083 32.950 31.823 0.073 0.000 0.995 12 V HN 0.790 nan 8.190 nan 0.000 0.424 13 I N 5.510 126.112 120.570 0.052 0.000 2.404 13 I HA 0.491 4.661 4.170 0.000 0.000 0.293 13 I C -0.307 175.805 176.117 -0.008 0.000 0.992 13 I CA -0.237 61.076 61.300 0.022 0.000 1.149 13 I CB 1.618 39.633 38.000 0.025 0.000 1.315 13 I HN 0.368 nan 8.210 nan 0.000 0.446 14 L N 5.776 126.978 121.223 -0.036 0.000 2.325 14 L HA 0.795 5.136 4.340 0.000 0.000 0.281 14 L C -0.268 176.531 176.870 -0.118 0.000 1.004 14 L CA -0.713 54.090 54.840 -0.061 0.000 0.823 14 L CB 1.628 43.662 42.059 -0.043 0.000 1.236 14 L HN 0.706 nan 8.230 nan 0.000 0.415 15 A N 2.616 125.349 122.820 -0.146 0.000 2.303 15 A HA 0.826 5.146 4.320 0.000 0.000 0.320 15 A C -0.479 177.001 177.584 -0.172 0.000 1.192 15 A CA -0.383 51.529 52.037 -0.209 0.000 0.821 15 A CB 1.149 19.992 19.000 -0.262 0.000 1.188 15 A HN 0.599 nan 8.150 nan 0.000 0.492 16 S N 1.210 116.813 115.700 -0.163 0.000 2.614 16 S HA 0.516 4.986 4.470 0.000 0.000 0.288 16 S C 0.055 174.599 174.600 -0.094 0.000 1.137 16 S CA -0.534 57.580 58.200 -0.143 0.000 0.992 16 S CB 1.573 64.673 63.200 -0.166 0.000 1.026 16 S HN 1.233 nan 8.310 nan 0.000 0.486 17 S N 2.450 118.102 115.700 -0.080 0.000 2.563 17 S HA 0.138 4.608 4.470 0.000 0.000 0.284 17 S C 0.566 175.211 174.600 0.074 0.000 1.331 17 S CA -0.269 57.966 58.200 0.058 0.000 1.047 17 S CB 0.386 63.626 63.200 0.066 0.000 0.859 17 S HN 0.736 nan 8.310 nan 0.000 0.514 18 K N 0.872 121.349 120.400 0.128 0.000 2.393 18 K HA 0.234 4.554 4.320 0.000 0.000 0.193 18 K C 0.776 177.423 176.600 0.078 0.000 1.026 18 K CA 0.375 56.709 56.287 0.078 0.000 1.064 18 K CB 0.144 32.685 32.500 0.068 0.000 0.833 18 K HN 0.742 nan 8.250 nan 0.000 0.521 19 A N 1.365 124.250 122.820 0.108 0.000 2.340 19 A HA 0.395 4.715 4.320 0.000 0.000 0.268 19 A C -0.220 177.412 177.584 0.080 0.000 1.100 19 A CA -0.282 51.808 52.037 0.089 0.000 0.803 19 A CB 0.726 19.788 19.000 0.104 0.000 1.043 19 A HN -0.009 nan 8.150 nan 0.000 0.488 20 V N 2.743 122.696 119.914 0.065 0.000 2.398 20 V HA 0.350 4.470 4.120 0.000 0.000 0.282 20 V C -0.250 175.876 176.094 0.054 0.000 1.014 20 V CA -0.330 62.007 62.300 0.063 0.000 0.838 20 V CB 1.311 33.170 31.823 0.060 0.000 1.018 20 V HN 0.947 nan 8.190 nan 0.000 0.432 21 T N 5.323 119.910 114.554 0.056 0.000 2.797 21 T HA 0.605 4.955 4.350 0.000 0.000 0.279 21 T C -0.260 174.465 174.700 0.042 0.000 0.991 21 T CA -0.731 61.397 62.100 0.047 0.000 0.979 21 T CB 1.373 70.272 68.868 0.052 0.000 0.943 21 T HN 0.347 nan 8.240 nan 0.000 0.444 22 R N 2.311 122.832 120.500 0.034 0.000 2.422 22 R HA 0.567 4.907 4.340 0.000 0.000 0.307 22 R C 0.940 177.254 176.300 0.024 0.000 1.004 22 R CA -0.107 56.010 56.100 0.029 0.000 0.882 22 R CB 0.889 31.205 30.300 0.027 0.000 1.164 22 R HN 1.031 nan 8.270 nan 0.000 0.489 23 G N 2.613 111.427 108.800 0.024 0.000 2.601 23 G HA2 -0.392 3.568 3.960 0.000 0.000 0.306 23 G HA3 -0.392 3.568 3.960 0.000 0.000 0.306 23 G C 0.661 175.573 174.900 0.020 0.000 1.172 23 G CA 0.456 45.569 45.100 0.020 0.000 0.966 23 G HN 0.500 nan 8.290 nan 0.000 0.542 24 I N 2.292 122.872 120.570 0.016 0.000 3.603 24 I HA 0.438 4.608 4.170 0.000 0.000 0.297 24 I C 0.867 176.992 176.117 0.014 0.000 1.269 24 I CA 1.037 62.346 61.300 0.014 0.000 1.361 24 I CB 0.208 38.215 38.000 0.011 0.000 1.063 24 I HN 0.364 nan 8.210 nan 0.000 0.448 25 S N -0.516 115.194 115.700 0.017 0.000 2.513 25 S HA 0.522 4.992 4.470 0.000 0.000 0.299 25 S C -0.489 174.123 174.600 0.021 0.000 1.087 25 S CA -0.619 57.590 58.200 0.016 0.000 1.012 25 S CB 2.383 65.591 63.200 0.014 0.000 1.044 25 S HN -0.174 nan 8.310 nan 0.000 0.485 26 V N 4.535 124.460 119.914 0.019 0.000 2.299 26 V HA 0.145 4.265 4.120 0.000 0.000 0.255 26 V C 1.190 177.298 176.094 0.023 0.000 1.100 26 V CA -0.060 62.254 62.300 0.024 0.000 0.938 26 V CB -0.458 31.376 31.823 0.019 0.000 1.139 26 V HN 0.842 nan 8.190 nan 0.000 0.490 27 L N 2.308 123.547 121.223 0.027 0.000 2.191 27 L HA 0.018 4.358 4.340 0.000 0.000 0.212 27 L C 1.161 178.047 176.870 0.027 0.000 1.103 27 L CA 1.454 56.310 54.840 0.026 0.000 0.769 27 L CB -0.184 41.892 42.059 0.029 0.000 0.908 27 L HN 0.534 nan 8.230 nan 0.000 0.438 28 K N -0.217 120.202 120.400 0.031 0.000 2.546 28 K HA 0.142 4.462 4.320 0.000 0.000 0.264 28 K C -1.392 175.228 176.600 0.034 0.000 0.937 28 K CA -0.405 55.901 56.287 0.032 0.000 0.833 28 K CB 1.721 34.243 32.500 0.037 0.000 1.378 28 K HN -0.086 nan 8.250 nan 0.000 0.432 29 D N 0.478 120.896 120.400 0.029 0.000 2.599 29 D HA 0.059 4.699 4.640 0.000 0.000 0.249 29 D C -0.279 176.041 176.300 0.032 0.000 1.313 29 D CA -0.230 53.788 54.000 0.030 0.000 0.815 29 D CB 0.468 41.278 40.800 0.017 0.000 1.077 29 D HN 0.310 nan 8.370 nan 0.000 0.492 30 S N -1.169 114.551 115.700 0.034 0.000 2.941 30 S HA 0.196 4.666 4.470 0.000 0.000 0.248 30 S C -0.586 174.034 174.600 0.033 0.000 0.962 30 S CA -0.857 57.362 58.200 0.032 0.000 1.092 30 S CB -0.112 63.104 63.200 0.027 0.000 1.113 30 S HN 0.002 nan 8.310 nan 0.000 0.512 31 D N 2.192 122.614 120.400 0.037 0.000 2.308 31 D HA 0.308 4.948 4.640 0.000 0.000 0.251 31 D C -0.794 175.518 176.300 0.019 0.000 1.127 31 D CA 0.294 54.318 54.000 0.040 0.000 0.876 31 D CB 0.923 41.754 40.800 0.053 0.000 1.176 31 D HN 0.191 nan 8.370 nan 0.000 0.446 32 D N 3.217 123.628 120.400 0.020 0.000 2.467 32 D HA 0.110 4.750 4.640 0.000 0.000 0.220 32 D C -0.500 175.767 176.300 -0.054 0.000 1.103 32 D CA -0.443 53.548 54.000 -0.016 0.000 0.886 32 D CB 0.462 41.264 40.800 0.005 0.000 1.025 32 D HN 0.292 nan 8.370 nan 0.000 0.514 33 K N 2.221 122.508 120.400 -0.188 0.000 3.216 33 K HA 0.150 4.470 4.320 0.000 0.000 0.277 33 K C 0.047 176.066 176.600 -0.968 0.000 1.246 33 K CA 0.015 55.969 56.287 -0.555 0.000 1.227 33 K CB 0.358 32.581 32.500 -0.462 0.000 1.487 33 K HN 0.158 nan 8.250 nan 0.000 0.341 34 T N -0.043 114.234 114.554 -0.461 0.000 2.894 34 T HA 0.434 4.784 4.350 0.000 0.000 0.309 34 T C -1.664 173.124 174.700 0.148 0.000 1.208 34 T CA -0.897 61.077 62.100 -0.210 0.000 1.016 34 T CB 1.086 69.876 68.868 -0.129 0.000 1.192 34 T HN 0.080 nan 8.240 nan 0.000 0.491 35 R N 2.562 123.194 120.500 0.221 0.000 2.574 35 R HA 0.297 4.637 4.340 0.000 0.000 0.288 35 R C -0.896 175.462 176.300 0.097 0.000 1.004 35 R CA -0.731 55.478 56.100 0.182 0.000 0.895 35 R CB 1.841 32.265 30.300 0.207 0.000 1.191 35 R HN 0.763 nan 8.270 nan 0.000 0.444 36 Q N 4.158 123.990 119.800 0.054 0.000 2.323 36 Q HA 0.185 4.525 4.340 0.000 0.000 0.257 36 Q C 0.267 176.276 176.000 0.014 0.000 1.022 36 Q CA -0.052 55.767 55.803 0.027 0.000 0.919 36 Q CB 0.693 29.434 28.738 0.006 0.000 1.220 36 Q HN 0.655 nan 8.270 nan 0.000 0.427 37 L N 2.344 123.576 121.223 0.014 0.000 2.131 37 L HA 0.057 4.397 4.340 0.000 0.000 0.206 37 L C 0.762 177.620 176.870 -0.019 0.000 1.087 37 L CA 0.514 55.347 54.840 -0.011 0.000 0.767 37 L CB -0.204 41.848 42.059 -0.011 0.000 0.917 37 L HN 0.687 nan 8.230 nan 0.000 0.441 38 S N -3.345 112.352 115.700 -0.005 0.000 2.588 38 S HA 0.356 4.827 4.470 0.000 0.000 0.269 38 S C -2.338 172.255 174.600 -0.012 0.000 1.157 38 S CA -1.120 57.079 58.200 -0.002 0.000 0.824 38 S CB 1.493 64.698 63.200 0.008 0.000 1.126 38 S HN -0.253 nan 8.310 nan 0.000 0.464 39 P HA -0.190 nan 4.420 nan 0.000 0.218 39 P C 0.295 177.388 177.300 -0.345 0.000 1.150 39 P CA 1.843 64.832 63.100 -0.184 0.000 0.841 39 P CB -0.367 31.219 31.700 -0.189 0.000 0.784 40 H N -2.534 116.545 119.070 0.014 0.000 2.581 40 H HA 0.323 4.879 4.556 0.000 0.000 0.275 40 H C -0.245 175.122 175.328 0.064 0.000 1.126 40 H CA -0.013 56.065 56.048 0.051 0.000 1.097 40 H CB 0.296 30.108 29.762 0.084 0.000 1.626 40 H HN -0.052 nan 8.280 nan 0.000 0.565 41 T N 1.563 116.183 114.554 0.110 0.000 2.881 41 T HA 0.388 4.738 4.350 0.000 0.000 0.291 41 T C -1.196 173.543 174.700 0.065 0.000 0.990 41 T CA -0.562 61.594 62.100 0.094 0.000 0.976 41 T CB 1.690 70.602 68.868 0.072 0.000 0.970 41 T HN 0.016 nan 8.240 nan 0.000 0.438 42 L N 3.709 124.977 121.223 0.075 0.000 2.346 42 L HA 0.830 5.170 4.340 0.000 0.000 0.274 42 L C -0.951 175.968 176.870 0.083 0.000 1.007 42 L CA -0.808 54.069 54.840 0.062 0.000 0.818 42 L CB 1.806 43.890 42.059 0.042 0.000 1.284 42 L HN 0.758 nan 8.230 nan 0.000 0.424 43 M N 3.788 123.445 119.600 0.096 0.000 2.259 43 M HA 0.575 5.055 4.480 0.000 0.000 0.304 43 M C -0.991 175.382 176.300 0.122 0.000 1.019 43 M CA -0.316 55.068 55.300 0.139 0.000 0.922 43 M CB 1.762 34.472 32.600 0.184 0.000 1.600 43 M HN 0.788 nan 8.290 nan 0.000 0.433 44 S N 3.839 119.572 115.700 0.055 0.000 2.608 44 S HA 0.918 5.388 4.470 0.000 0.000 0.291 44 S C -0.821 173.763 174.600 -0.027 0.000 1.146 44 S CA -0.599 57.508 58.200 -0.156 0.000 1.043 44 S CB 1.292 64.417 63.200 -0.124 0.000 1.037 44 S HN 0.637 nan 8.310 nan 0.000 0.520 45 F N -2.012 117.984 119.950 0.076 0.000 2.654 45 F HA 0.934 5.461 4.527 0.000 0.000 0.308 45 F C -0.751 175.072 175.800 0.037 0.000 1.108 45 F CA -1.290 56.752 58.000 0.070 0.000 0.957 45 F CB 1.130 40.186 39.000 0.094 0.000 1.309 45 F HN 0.942 nan 8.300 nan 0.000 0.446 46 A N 0.915 123.873 122.820 0.230 0.000 2.574 46 A HA 1.000 5.320 4.320 0.000 0.000 0.297 46 A C -0.317 177.302 177.584 0.059 0.000 1.062 46 A CA -0.164 51.953 52.037 0.134 0.000 0.686 46 A CB 1.290 20.320 19.000 0.050 0.000 1.285 46 A HN 2.469 nan 8.150 nan 0.000 0.403 47 G N 0.050 108.874 108.800 0.040 0.000 2.491 47 G HA2 0.449 4.409 3.960 0.000 0.000 0.183 47 G HA3 0.449 4.409 3.960 0.000 0.000 0.183 47 G C -0.918 173.970 174.900 -0.020 0.000 1.221 47 G CA -0.009 45.071 45.100 -0.035 0.000 0.996 47 G HN 1.218 nan 8.290 nan 0.000 0.474 48 E N 1.369 121.538 120.200 -0.051 0.000 2.417 48 E HA 0.536 4.886 4.350 0.000 0.000 0.261 48 E C 1.530 178.135 176.600 0.008 0.000 1.000 48 E CA 1.281 57.662 56.400 -0.032 0.000 0.919 48 E CB 0.875 30.541 29.700 -0.056 0.000 0.955 48 E HN 1.508 nan 8.360 nan 0.000 0.455 49 A N 4.511 127.340 122.820 0.016 0.000 1.865 49 A HA -0.349 3.971 4.320 0.000 0.000 0.244 49 A C 1.926 179.532 177.584 0.037 0.000 1.984 49 A CA 2.915 54.971 52.037 0.031 0.000 0.785 49 A CB -1.689 17.325 19.000 0.023 0.000 0.849 49 A HN 0.801 nan 8.150 nan 0.000 0.501 50 G N -1.987 106.832 108.800 0.032 0.000 2.441 50 G HA2 0.020 3.980 3.960 0.000 0.000 0.212 50 G HA3 0.020 3.980 3.960 0.000 0.000 0.212 50 G C 1.028 175.962 174.900 0.056 0.000 1.164 50 G CA 1.091 46.215 45.100 0.039 0.000 0.811 50 G HN 0.494 nan 8.290 nan 0.000 0.535 51 D N 0.682 121.130 120.400 0.079 0.000 2.158 51 D HA -0.129 4.511 4.640 0.000 0.000 0.197 51 D C 2.418 178.756 176.300 0.063 0.000 0.995 51 D CA 1.385 55.483 54.000 0.163 0.000 0.846 51 D CB -0.658 40.245 40.800 0.172 0.000 0.941 51 D HN 0.191 nan 8.370 nan 0.000 0.456 52 T N 0.381 114.938 114.554 0.005 0.000 2.555 52 T HA -0.153 4.197 4.350 0.000 0.000 0.264 52 T C 2.132 176.627 174.700 -0.342 0.000 1.083 52 T CA 1.712 63.769 62.100 -0.072 0.000 1.179 52 T CB -0.337 68.576 68.868 0.074 0.000 0.863 52 T HN -0.047 nan 8.240 nan 0.000 0.412 53 V N 1.556 121.320 119.914 -0.249 0.000 2.379 53 V HA -0.108 4.012 4.120 0.000 0.000 0.245 53 V C 2.800 178.767 176.094 -0.210 0.000 1.044 53 V CA 1.379 63.480 62.300 -0.332 0.000 1.036 53 V CB -0.611 31.157 31.823 -0.092 0.000 0.664 53 V HN 0.435 nan 8.190 nan 0.000 0.453 54 Q N -0.687 119.072 119.800 -0.069 0.000 2.077 54 Q HA -0.260 4.080 4.340 0.000 0.000 0.206 54 Q C 2.138 178.116 176.000 -0.036 0.000 0.989 54 Q CA 2.306 58.112 55.803 0.006 0.000 0.853 54 Q CB -0.532 28.276 28.738 0.116 0.000 0.907 54 Q HN 0.696 nan 8.270 nan 0.000 0.418 55 F N 0.782 120.536 119.950 -0.326 0.000 2.084 55 F HA -0.200 4.327 4.527 0.000 0.000 0.296 55 F C 2.280 177.922 175.800 -0.263 0.000 1.111 55 F CA 1.404 59.107 58.000 -0.494 0.000 1.224 55 F CB -0.253 38.329 39.000 -0.697 0.000 0.991 55 F HN 0.073 nan 8.300 nan 0.000 0.471 56 A N 0.369 122.970 122.820 -0.365 0.000 1.884 56 A HA -0.294 4.026 4.320 0.000 0.000 0.219 56 A C 2.076 179.503 177.584 -0.261 0.000 1.197 56 A CA 2.257 54.053 52.037 -0.402 0.000 0.637 56 A CB -1.152 17.401 19.000 -0.745 0.000 0.827 56 A HN 0.594 nan 8.150 nan 0.000 0.450 57 E N -1.920 118.171 120.200 -0.183 0.000 2.153 57 E HA -0.213 4.137 4.350 0.000 0.000 0.194 57 E C 1.875 178.437 176.600 -0.063 0.000 0.988 57 E CA 1.409 57.759 56.400 -0.084 0.000 0.811 57 E CB -0.308 29.371 29.700 -0.035 0.000 0.746 57 E HN 0.821 nan 8.360 nan 0.000 0.466 58 Y N 1.494 121.670 120.300 -0.206 0.000 2.145 58 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 58 Y C 1.973 177.766 175.900 -0.179 0.000 1.145 58 Y CA 1.226 59.225 58.100 -0.170 0.000 1.148 58 Y CB -0.134 38.211 38.460 -0.193 0.000 0.981 58 Y HN -0.058 nan 8.280 nan 0.000 0.507 59 I N 0.949 121.207 120.570 -0.520 0.000 2.252 59 I HA -0.299 3.871 4.170 0.000 0.000 0.245 59 I C 2.492 178.444 176.117 -0.275 0.000 1.102 59 I CA 1.735 62.754 61.300 -0.467 0.000 1.385 59 I CB -1.487 36.236 38.000 -0.462 0.000 1.064 59 I HN 0.437 nan 8.210 nan 0.000 0.414 60 Q N 1.101 120.781 119.800 -0.201 0.000 2.045 60 Q HA -0.238 4.102 4.340 0.000 0.000 0.206 60 Q C 2.343 178.270 176.000 -0.122 0.000 0.991 60 Q CA 2.654 58.386 55.803 -0.119 0.000 0.851 60 Q CB -0.088 28.610 28.738 -0.067 0.000 0.911 60 Q HN 0.455 nan 8.270 nan 0.000 0.418 61 A N 0.765 123.511 122.820 -0.124 0.000 1.892 61 A HA -0.302 4.018 4.320 0.000 0.000 0.218 61 A C 1.788 179.295 177.584 -0.129 0.000 1.188 61 A CA 2.113 54.093 52.037 -0.095 0.000 0.631 61 A CB -1.083 17.884 19.000 -0.055 0.000 0.822 61 A HN 0.617 nan 8.150 nan 0.000 0.447 62 N N -0.304 118.262 118.700 -0.224 0.000 2.120 62 N HA -0.104 4.636 4.740 0.000 0.000 0.188 62 N C 1.508 176.878 175.510 -0.234 0.000 1.024 62 N CA 1.581 54.492 53.050 -0.232 0.000 0.852 62 N CB -0.194 38.112 38.487 -0.301 0.000 1.003 62 N HN 0.406 nan 8.380 nan 0.000 0.424 63 I N 1.160 121.580 120.570 -0.249 0.000 2.252 63 I HA -0.206 3.964 4.170 0.000 0.000 0.245 63 I C 1.983 178.056 176.117 -0.073 0.000 1.102 63 I CA 1.328 62.502 61.300 -0.209 0.000 1.385 63 I CB -1.230 36.658 38.000 -0.187 0.000 1.064 63 I HN 0.303 nan 8.210 nan 0.000 0.414 64 Q N 0.052 119.814 119.800 -0.063 0.000 2.124 64 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 64 Q C 2.280 178.275 176.000 -0.008 0.000 0.977 64 Q CA 1.242 57.030 55.803 -0.024 0.000 0.850 64 Q CB -0.270 28.451 28.738 -0.028 0.000 0.901 64 Q HN 0.343 nan 8.270 nan 0.000 0.429 65 L N -0.374 120.836 121.223 -0.023 0.000 2.046 65 L HA -0.190 4.150 4.340 0.000 0.000 0.208 65 L C 2.097 178.962 176.870 -0.009 0.000 1.077 65 L CA 1.728 56.556 54.840 -0.020 0.000 0.747 65 L CB -0.676 41.365 42.059 -0.031 0.000 0.896 65 L HN 0.179 nan 8.230 nan 0.000 0.432 66 Y N -0.286 119.944 120.300 -0.117 0.000 2.145 66 Y HA -0.275 4.275 4.550 0.000 0.000 0.286 66 Y C 2.649 178.518 175.900 -0.052 0.000 1.145 66 Y CA 2.036 60.073 58.100 -0.105 0.000 1.148 66 Y CB -0.256 38.102 38.460 -0.170 0.000 0.981 66 Y HN 0.259 nan 8.280 nan 0.000 0.507 67 S N 0.588 116.412 115.700 0.208 0.000 2.365 67 S HA -0.245 4.225 4.470 0.000 0.000 0.225 67 S C 1.971 176.603 174.600 0.053 0.000 1.039 67 S CA 1.887 60.175 58.200 0.147 0.000 1.033 67 S CB -0.532 62.717 63.200 0.082 0.000 0.887 67 S HN 0.483 nan 8.310 nan 0.000 0.447 68 I N 0.717 121.293 120.570 0.010 0.000 2.353 68 I HA -0.117 4.053 4.170 0.000 0.000 0.248 68 I C 2.723 178.813 176.117 -0.046 0.000 1.119 68 I CA 0.878 62.171 61.300 -0.012 0.000 1.417 68 I CB -0.263 37.728 38.000 -0.015 0.000 1.078 68 I HN 0.214 nan 8.210 nan 0.000 0.421 69 R N 0.955 121.395 120.500 -0.099 0.000 2.075 69 R HA -0.185 4.155 4.340 0.000 0.000 0.232 69 R C 1.722 177.924 176.300 -0.163 0.000 1.126 69 R CA 1.583 57.595 56.100 -0.146 0.000 0.963 69 R CB 0.113 30.282 30.300 -0.219 0.000 0.858 69 R HN 0.139 nan 8.270 nan 0.000 0.435 70 E N 0.091 120.171 120.200 -0.202 0.000 2.472 70 E HA -0.012 4.339 4.350 0.000 0.000 0.196 70 E C -0.643 175.966 176.600 0.016 0.000 1.033 70 E CA 0.251 56.567 56.400 -0.141 0.000 0.886 70 E CB 0.330 29.890 29.700 -0.233 0.000 0.944 70 E HN 0.247 nan 8.360 nan 0.000 0.492 71 D N -0.181 120.245 120.400 0.043 0.000 2.697 71 D HA -0.281 4.359 4.640 0.000 0.000 0.235 71 D C -1.397 175.031 176.300 0.214 0.000 1.167 71 D CA 0.728 54.782 54.000 0.090 0.000 0.656 71 D CB -1.129 39.706 40.800 0.057 0.000 1.025 71 D HN 0.240 nan 8.370 nan 0.000 0.419 72 Y N -0.620 119.711 120.300 0.051 0.000 2.624 72 Y HA 0.408 4.958 4.550 0.000 0.000 0.334 72 Y C -1.220 174.749 175.900 0.114 0.000 1.155 72 Y CA -1.070 57.077 58.100 0.079 0.000 1.046 72 Y CB 1.338 39.852 38.460 0.091 0.000 1.316 72 Y HN 0.009 nan 8.280 nan 0.000 0.457 73 E N 4.432 124.461 120.200 -0.285 0.000 2.129 73 E HA 0.415 4.765 4.350 0.000 0.000 0.268 73 E C -1.303 175.196 176.600 -0.169 0.000 0.900 73 E CA -0.573 55.736 56.400 -0.152 0.000 0.755 73 E CB 0.837 30.452 29.700 -0.142 0.000 1.117 73 E HN 0.697 nan 8.360 nan 0.000 0.410 74 L N 3.465 124.644 121.223 -0.072 0.000 2.485 74 L HA 0.020 4.360 4.340 0.000 0.000 0.275 74 L C 0.786 177.601 176.870 -0.092 0.000 1.207 74 L CA 0.048 54.819 54.840 -0.115 0.000 0.855 74 L CB 0.605 42.457 42.059 -0.346 0.000 1.114 74 L HN 0.644 nan 8.230 nan 0.000 0.485 75 S N 2.654 118.323 115.700 -0.051 0.000 2.576 75 S HA 0.112 4.583 4.470 0.000 0.000 0.272 75 S C -1.835 172.754 174.600 -0.020 0.000 1.352 75 S CA -1.051 57.130 58.200 -0.030 0.000 1.021 75 S CB 0.647 63.845 63.200 -0.003 0.000 0.887 75 S HN 0.440 nan 8.310 nan 0.000 0.542 76 P HA -0.126 nan 4.420 nan 0.000 0.216 76 P C 1.834 179.158 177.300 0.041 0.000 1.150 76 P CA 0.867 64.025 63.100 0.097 0.000 0.837 76 P CB 0.005 31.819 31.700 0.190 0.000 0.786 77 Q N -0.164 119.671 119.800 0.059 0.000 2.084 77 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 77 Q C 1.998 177.898 176.000 -0.167 0.000 0.978 77 Q CA 2.162 57.917 55.803 -0.080 0.000 0.844 77 Q CB -0.814 27.959 28.738 0.058 0.000 0.898 77 Q HN 0.116 nan 8.270 nan 0.000 0.426 78 A N -0.246 122.517 122.820 -0.095 0.000 1.898 78 A HA -0.096 4.224 4.320 0.000 0.000 0.216 78 A C 2.365 179.883 177.584 -0.110 0.000 1.181 78 A CA 1.477 53.454 52.037 -0.101 0.000 0.620 78 A CB -0.691 18.243 19.000 -0.111 0.000 0.819 78 A HN 0.242 nan 8.150 nan 0.000 0.442 79 V N 1.023 120.864 119.914 -0.122 0.000 2.343 79 V HA -0.248 3.872 4.120 0.000 0.000 0.247 79 V C 3.047 179.123 176.094 -0.030 0.000 1.051 79 V CA 2.405 64.655 62.300 -0.083 0.000 1.036 79 V CB -0.862 30.917 31.823 -0.074 0.000 0.654 79 V HN 0.834 nan 8.190 nan 0.000 0.451 80 S N -0.553 115.042 115.700 -0.173 0.000 2.368 80 S HA -0.190 4.280 4.470 0.000 0.000 0.224 80 S C 2.075 176.572 174.600 -0.171 0.000 1.029 80 S CA 1.745 59.788 58.200 -0.261 0.000 0.988 80 S CB -0.520 62.181 63.200 -0.831 0.000 0.838 80 S HN 0.485 nan 8.310 nan 0.000 0.462 81 S N 1.073 116.676 115.700 -0.161 0.000 2.382 81 S HA 0.032 4.502 4.470 0.000 0.000 0.228 81 S C 1.318 175.923 174.600 0.009 0.000 1.027 81 S CA 1.286 59.441 58.200 -0.076 0.000 0.991 81 S CB -0.627 62.538 63.200 -0.058 0.000 0.823 81 S HN 0.661 nan 8.310 nan 0.000 0.469 82 F N 2.026 121.917 119.950 -0.099 0.000 2.146 82 F HA -0.091 4.436 4.527 0.000 0.000 0.298 82 F C 2.041 177.827 175.800 -0.022 0.000 1.096 82 F CA 0.979 58.939 58.000 -0.066 0.000 1.275 82 F CB -0.279 38.657 39.000 -0.108 0.000 1.008 82 F HN -0.048 nan 8.300 nan 0.000 0.480 83 V N 1.156 121.070 119.914 -0.000 0.000 2.427 83 V HA -0.250 3.870 4.120 0.000 0.000 0.248 83 V C 2.599 178.695 176.094 0.003 0.000 1.051 83 V CA 2.115 64.407 62.300 -0.013 0.000 1.048 83 V CB -0.758 31.133 31.823 0.113 0.000 0.666 83 V HN 0.324 nan 8.190 nan 0.000 0.456 84 R N -0.205 120.284 120.500 -0.018 0.000 2.073 84 R HA -0.236 4.104 4.340 0.000 0.000 0.234 84 R C 2.439 178.714 176.300 -0.042 0.000 1.134 84 R CA 2.173 58.263 56.100 -0.017 0.000 0.952 84 R CB -0.265 30.017 30.300 -0.030 0.000 0.850 84 R HN 0.594 nan 8.270 nan 0.000 0.433 85 Q N -0.046 119.705 119.800 -0.082 0.000 2.124 85 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 85 Q C 1.725 177.671 176.000 -0.091 0.000 0.977 85 Q CA 1.469 57.221 55.803 -0.086 0.000 0.850 85 Q CB 0.156 28.837 28.738 -0.095 0.000 0.901 85 Q HN 0.289 nan 8.270 nan 0.000 0.429 86 E N 0.404 120.510 120.200 -0.156 0.000 2.051 86 E HA -0.175 4.175 4.350 0.000 0.000 0.192 86 E C 2.080 178.744 176.600 0.107 0.000 0.991 86 E CA 0.968 57.349 56.400 -0.032 0.000 0.799 86 E CB -0.213 29.467 29.700 -0.033 0.000 0.748 86 E HN 0.435 nan 8.360 nan 0.000 0.449 87 L N 0.284 121.558 121.223 0.085 0.000 2.093 87 L HA -0.094 4.246 4.340 0.000 0.000 0.208 87 L C 2.460 179.322 176.870 -0.013 0.000 1.085 87 L CA 0.969 55.817 54.840 0.013 0.000 0.755 87 L CB -0.415 41.614 42.059 -0.051 0.000 0.904 87 L HN 0.042 nan 8.230 nan 0.000 0.435 88 A N -0.233 122.573 122.820 -0.024 0.000 2.015 88 A HA -0.134 4.186 4.320 0.000 0.000 0.219 88 A C 1.297 178.867 177.584 -0.024 0.000 1.163 88 A CA 0.869 52.883 52.037 -0.038 0.000 0.646 88 A CB -0.332 18.645 19.000 -0.039 0.000 0.806 88 A HN 0.253 nan 8.150 nan 0.000 0.448 89 K N 0.422 120.820 120.400 -0.004 0.000 2.083 89 K HA 0.255 4.575 4.320 0.000 0.000 0.246 89 K C -0.127 176.475 176.600 0.003 0.000 1.160 89 K CA -0.144 56.144 56.287 0.003 0.000 1.060 89 K CB -0.144 32.368 32.500 0.020 0.000 1.417 89 K HN 0.388 nan 8.250 nan 0.000 0.329 90 R N -0.479 120.003 120.500 -0.030 0.000 3.863 90 R HA -0.205 4.135 4.340 0.000 0.000 0.313 90 R C 0.198 176.479 176.300 -0.031 0.000 1.202 90 R CA 0.976 57.059 56.100 -0.028 0.000 0.852 90 R CB -2.164 28.120 30.300 -0.026 0.000 1.292 90 R HN 0.688 nan 8.270 nan 0.000 0.519 91 S N -1.252 114.423 115.700 -0.041 0.000 2.758 91 S HA 0.406 4.876 4.470 0.000 0.000 0.292 91 S C 1.127 175.690 174.600 -0.061 0.000 1.131 91 S CA -0.717 57.450 58.200 -0.055 0.000 0.997 91 S CB 2.196 65.350 63.200 -0.078 0.000 1.111 91 S HN 0.314 nan 8.310 nan 0.000 0.552 92 R N 0.378 120.837 120.500 -0.068 0.000 2.097 92 R HA -0.045 4.295 4.340 0.000 0.000 0.236 92 R C 0.763 177.018 176.300 -0.075 0.000 1.135 92 R CA 1.427 57.489 56.100 -0.064 0.000 0.934 92 R CB -0.095 30.166 30.300 -0.065 0.000 0.846 92 R HN 0.714 nan 8.270 nan 0.000 0.431 93 R N 0.856 121.289 120.500 -0.112 0.000 2.412 93 R HA 0.331 4.671 4.340 0.000 0.000 0.304 93 R C -2.587 173.602 176.300 -0.184 0.000 1.066 93 R CA -1.965 54.059 56.100 -0.126 0.000 0.923 93 R CB 1.642 31.863 30.300 -0.131 0.000 1.156 93 R HN 0.078 nan 8.270 nan 0.000 0.513 94 P HA 0.010 nan 4.420 nan 0.000 0.272 94 P C -1.152 176.078 177.300 -0.117 0.000 1.223 94 P CA -0.104 62.932 63.100 -0.106 0.000 0.784 94 P CB 0.404 32.109 31.700 0.009 0.000 0.923 95 Y N 0.941 121.188 120.300 -0.089 0.000 2.480 95 Y HA 0.106 4.656 4.550 0.000 0.000 0.341 95 Y C 1.147 176.954 175.900 -0.155 0.000 1.031 95 Y CA 0.529 58.534 58.100 -0.157 0.000 1.295 95 Y CB 0.159 38.429 38.460 -0.315 0.000 1.162 95 Y HN 0.274 nan 8.280 nan 0.000 0.523 96 Q N 3.536 123.331 119.800 -0.009 0.000 2.835 96 Q HA 0.407 4.747 4.340 0.000 0.000 0.235 96 Q C -1.151 174.750 176.000 -0.164 0.000 1.313 96 Q CA -0.324 55.376 55.803 -0.173 0.000 1.053 96 Q CB 0.445 29.027 28.738 -0.260 0.000 1.443 96 Q HN 0.372 nan 8.270 nan 0.000 0.576 97 V N 1.763 121.592 119.914 -0.142 0.000 2.760 97 V HA 0.401 4.521 4.120 0.000 0.000 0.309 97 V C -0.461 175.555 176.094 -0.129 0.000 1.077 97 V CA -1.107 61.103 62.300 -0.150 0.000 0.910 97 V CB 2.264 33.938 31.823 -0.248 0.000 1.008 97 V HN 0.568 nan 8.190 nan 0.000 0.424 98 N N 2.280 120.888 118.700 -0.153 0.000 2.361 98 N HA 0.792 5.532 4.740 0.000 0.000 0.302 98 N C -0.748 174.666 175.510 -0.159 0.000 1.074 98 N CA -0.300 52.521 53.050 -0.382 0.000 0.850 98 N CB 2.677 40.624 38.487 -0.900 0.000 1.228 98 N HN 0.691 nan 8.380 nan 0.000 0.491 99 V N -1.055 118.876 119.914 0.028 0.000 3.114 99 V HA 0.669 4.789 4.120 0.000 0.000 0.308 99 V C -1.067 175.258 176.094 0.385 0.000 1.168 99 V CA -0.918 61.547 62.300 0.276 0.000 1.015 99 V CB 2.281 34.288 31.823 0.306 0.000 1.050 99 V HN 0.423 nan 8.190 nan 0.000 0.433 100 L N 2.975 124.363 121.223 0.275 0.000 2.381 100 L HA 0.634 4.974 4.340 0.000 0.000 0.274 100 L C -0.979 175.995 176.870 0.174 0.000 0.988 100 L CA -0.481 54.475 54.840 0.194 0.000 0.824 100 L CB 2.053 44.179 42.059 0.111 0.000 1.263 100 L HN 0.602 nan 8.230 nan 0.000 0.410 101 I N 2.507 123.195 120.570 0.197 0.000 2.382 101 I HA 0.424 4.594 4.170 0.000 0.000 0.286 101 I C 0.311 176.543 176.117 0.191 0.000 1.002 101 I CA -0.335 61.084 61.300 0.200 0.000 1.135 101 I CB 1.879 40.016 38.000 0.229 0.000 1.288 101 I HN 0.621 nan 8.210 nan 0.000 0.448 102 G N 4.027 112.906 108.800 0.131 0.000 2.478 102 G HA2 0.718 4.678 3.960 0.000 0.000 0.317 102 G HA3 0.718 4.678 3.960 0.000 0.000 0.317 102 G C -0.568 174.403 174.900 0.118 0.000 1.259 102 G CA -0.573 44.587 45.100 0.100 0.000 0.933 102 G HN 0.757 nan 8.290 nan 0.000 0.478 103 G N -0.027 108.848 108.800 0.126 0.000 2.696 103 G HA2 0.494 4.454 3.960 0.000 0.000 0.295 103 G HA3 0.494 4.454 3.960 0.000 0.000 0.295 103 G C -2.054 172.935 174.900 0.147 0.000 1.398 103 G CA -0.749 44.442 45.100 0.151 0.000 0.920 103 G HN 0.568 nan 8.290 nan 0.000 0.492 104 Y N 1.600 121.957 120.300 0.095 0.000 2.353 104 Y HA 0.384 4.934 4.550 0.000 0.000 0.340 104 Y C 0.755 176.657 175.900 0.003 0.000 0.972 104 Y CA -0.487 57.649 58.100 0.060 0.000 1.157 104 Y CB 1.702 40.219 38.460 0.095 0.000 1.157 104 Y HN 0.640 nan 8.280 nan 0.000 0.495 105 D N 2.235 122.415 120.400 -0.368 0.000 2.196 105 D HA -0.078 4.562 4.640 0.000 0.000 0.228 105 D C -0.026 176.150 176.300 -0.208 0.000 1.028 105 D CA 1.169 55.037 54.000 -0.220 0.000 0.924 105 D CB 0.214 40.904 40.800 -0.183 0.000 1.025 105 D HN 0.565 nan 8.370 nan 0.000 0.438 106 N N 1.107 119.735 118.700 -0.120 0.000 3.209 106 N HA 0.135 4.875 4.740 0.000 0.000 0.309 106 N C -0.878 174.493 175.510 -0.231 0.000 1.384 106 N CA 0.153 53.164 53.050 -0.064 0.000 1.173 106 N CB 0.596 39.140 38.487 0.096 0.000 1.460 106 N HN 0.243 nan 8.380 nan 0.000 0.534 107 K N 0.767 120.804 120.400 -0.604 0.000 2.543 107 K HA 0.380 4.700 4.320 0.000 0.000 0.255 107 K C -2.858 173.379 176.600 -0.604 0.000 0.934 107 K CA -1.395 54.629 56.287 -0.439 0.000 0.810 107 K CB 3.232 35.607 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 -1.162 176.057 177.300 -0.135 0.000 1.240 108 P CA -0.264 62.742 63.100 -0.156 0.000 0.798 108 P CB 1.148 32.886 31.700 0.064 0.000 0.979 109 E N 0.720 120.852 120.200 -0.114 0.000 2.314 109 E HA 0.496 4.846 4.350 0.000 0.000 0.272 109 E C -1.344 175.118 176.600 -0.231 0.000 0.884 109 E CA -0.906 55.364 56.400 -0.218 0.000 0.753 109 E CB 2.052 31.612 29.700 -0.233 0.000 1.213 109 E HN 0.220 nan 8.360 nan 0.000 0.432 110 L N 3.192 124.195 121.223 -0.367 0.000 2.372 110 L HA 0.454 4.794 4.340 0.000 0.000 0.274 110 L C -1.990 174.646 176.870 -0.390 0.000 0.988 110 L CA -0.511 54.181 54.840 -0.246 0.000 0.833 110 L CB 0.607 42.589 42.059 -0.130 0.000 1.236 110 L HN 0.437 nan 8.230 nan 0.000 0.410 111 Y N 3.137 123.443 120.300 0.010 0.000 2.377 111 Y HA 0.583 5.133 4.550 0.000 0.000 0.339 111 Y C -0.017 175.900 175.900 0.029 0.000 1.011 111 Y CA -0.371 57.737 58.100 0.013 0.000 1.093 111 Y CB 1.792 40.270 38.460 0.030 0.000 1.201 111 Y HN 0.546 nan 8.280 nan 0.000 0.455 112 Q N 3.855 123.755 119.800 0.166 0.000 2.322 112 Q HA 0.712 5.052 4.340 0.000 0.000 0.265 112 Q C -1.700 174.410 176.000 0.183 0.000 0.985 112 Q CA -0.565 55.306 55.803 0.113 0.000 0.849 112 Q CB 1.162 29.876 28.738 -0.040 0.000 1.274 112 Q HN 0.766 nan 8.270 nan 0.000 0.449 113 I N 3.689 124.438 120.570 0.297 0.000 2.534 113 I HA 0.241 4.411 4.170 0.000 0.000 0.288 113 I C -0.738 175.531 176.117 0.253 0.000 1.077 113 I CA -0.923 60.513 61.300 0.227 0.000 1.051 113 I CB 1.876 39.971 38.000 0.158 0.000 1.234 113 I HN 0.676 nan 8.210 nan 0.000 0.425 114 D N 4.349 124.852 120.400 0.173 0.000 2.432 114 D HA 0.071 4.711 4.640 0.000 0.000 0.258 114 D C 0.891 177.190 176.300 -0.001 0.000 1.146 114 D CA -0.467 53.581 54.000 0.081 0.000 1.015 114 D CB 0.445 41.324 40.800 0.132 0.000 1.107 114 D HN 0.640 nan 8.370 nan 0.000 0.529 115 Y N -1.299 118.924 120.300 -0.127 0.000 2.556 115 Y HA 0.012 4.562 4.550 0.000 0.000 0.290 115 Y C 1.346 177.191 175.900 -0.091 0.000 1.149 115 Y CA 0.690 58.705 58.100 -0.142 0.000 1.329 115 Y CB -0.473 37.902 38.460 -0.142 0.000 0.975 115 Y HN 0.208 nan 8.280 nan 0.000 0.561 116 L N 0.763 121.597 121.223 -0.648 0.000 2.554 116 L HA 0.305 4.645 4.340 0.000 0.000 0.226 116 L C 1.567 178.304 176.870 -0.223 0.000 1.137 116 L CA 0.604 55.147 54.840 -0.495 0.000 0.863 116 L CB -0.467 41.301 42.059 -0.484 0.000 0.985 116 L HN 0.567 nan 8.230 nan 0.000 0.451 117 G N 0.576 109.286 108.800 -0.150 0.000 2.164 117 G HA2 -0.214 3.746 3.960 0.000 0.000 0.212 117 G HA3 -0.214 3.746 3.960 0.000 0.000 0.212 117 G C 0.101 174.968 174.900 -0.055 0.000 1.031 117 G CA -0.041 45.014 45.100 -0.075 0.000 0.730 117 G HN 0.224 nan 8.290 nan 0.000 0.501 118 T N 0.898 115.421 114.554 -0.052 0.000 2.727 118 T HA 0.499 4.849 4.350 0.000 0.000 0.298 118 T C 0.203 174.915 174.700 0.021 0.000 0.942 118 T CA 0.068 62.153 62.100 -0.025 0.000 0.997 118 T CB 1.640 70.490 68.868 -0.030 0.000 0.917 118 T HN 0.455 nan 8.240 nan 0.000 0.487 119 K N 2.709 123.121 120.400 0.020 0.000 2.207 119 K HA 0.755 5.075 4.320 0.000 0.000 0.255 119 K C -1.513 175.121 176.600 0.056 0.000 0.941 119 K CA -0.774 55.545 56.287 0.053 0.000 0.825 119 K CB 1.724 34.245 32.500 0.036 0.000 1.119 119 K HN 0.390 nan 8.250 nan 0.000 0.430 120 V N 2.716 122.683 119.914 0.088 0.000 2.969 120 V HA 0.262 4.382 4.120 0.000 0.000 0.304 120 V C -1.512 174.627 176.094 0.075 0.000 1.192 120 V CA -0.712 61.619 62.300 0.051 0.000 0.962 120 V CB 2.026 33.834 31.823 -0.024 0.000 1.045 120 V HN 0.909 nan 8.190 nan 0.000 0.428 121 E N 5.282 125.498 120.200 0.027 0.000 2.197 121 E HA 0.628 4.978 4.350 0.000 0.000 0.281 121 E C -1.664 174.826 176.600 -0.183 0.000 0.995 121 E CA -0.287 56.036 56.400 -0.128 0.000 0.808 121 E CB 1.434 31.034 29.700 -0.168 0.000 1.093 121 E HN 0.639 nan 8.360 nan 0.000 0.394 122 L N 4.169 125.250 121.223 -0.236 0.000 2.359 122 L HA 0.380 4.720 4.340 0.000 0.000 0.256 122 L C -2.072 174.625 176.870 -0.288 0.000 1.026 122 L CA -2.053 52.622 54.840 -0.275 0.000 0.828 122 L CB 2.103 43.993 42.059 -0.282 0.000 1.406 122 L HN 0.314 nan 8.230 nan 0.000 0.413 123 P HA -0.032 nan 4.420 nan 0.000 0.218 123 P C -1.278 175.861 177.300 -0.267 0.000 1.152 123 P CA 1.119 64.003 63.100 -0.360 0.000 0.826 123 P CB 0.166 31.499 31.700 -0.613 0.000 0.790 124 Y N -3.790 116.357 120.300 -0.255 0.000 2.552 124 Y HA 0.792 5.342 4.550 0.000 0.000 0.337 124 Y C -0.276 175.643 175.900 0.032 0.000 1.094 124 Y CA -1.667 56.349 58.100 -0.141 0.000 1.028 124 Y CB 0.713 39.060 38.460 -0.187 0.000 1.321 124 Y HN -0.121 nan 8.280 nan 0.000 0.456 125 G N 0.209 109.093 108.800 0.140 0.000 2.695 125 G HA2 0.905 4.865 3.960 0.000 0.000 0.290 125 G HA3 0.905 4.865 3.960 0.000 0.000 0.290 125 G C -1.944 172.919 174.900 -0.063 0.000 1.410 125 G CA -0.668 44.523 45.100 0.151 0.000 0.844 125 G HN 1.371 nan 8.290 nan 0.000 0.478 126 A N 0.060 122.807 122.820 -0.123 0.000 2.604 126 A HA 0.770 5.090 4.320 0.000 0.000 0.295 126 A C -1.700 175.765 177.584 -0.199 0.000 1.067 126 A CA -0.678 51.216 52.037 -0.239 0.000 0.683 126 A CB 1.570 20.297 19.000 -0.455 0.000 1.281 126 A HN 0.750 nan 8.150 nan 0.000 0.407 127 H N -0.088 118.982 119.070 0.000 0.000 2.569 127 H HA 0.706 5.262 4.556 0.000 0.000 0.357 127 H C 0.820 176.152 175.328 0.007 0.000 1.153 127 H CA 0.675 56.742 56.048 0.031 0.000 1.193 127 H CB 1.719 31.501 29.762 0.034 0.000 1.602 127 H HN 1.943 nan 8.280 nan 0.000 0.523 128 G N 1.213 110.109 108.800 0.160 0.000 2.542 128 G HA2 -0.324 3.636 3.960 0.000 0.000 0.235 128 G HA3 -0.324 3.636 3.960 0.000 0.000 0.235 128 G C 0.229 175.167 174.900 0.063 0.000 1.286 128 G CA 0.280 45.374 45.100 -0.010 0.000 0.904 128 G HN 0.552 nan 8.290 nan 0.000 0.577 129 Y N 1.534 121.961 120.300 0.211 0.000 2.421 129 Y HA 0.019 4.569 4.550 0.000 0.000 0.292 129 Y C 3.290 179.355 175.900 0.275 0.000 1.136 129 Y CA 1.701 59.950 58.100 0.249 0.000 1.255 129 Y CB -0.481 38.046 38.460 0.112 0.000 0.991 129 Y HN 0.421 nan 8.280 nan 0.000 0.552 130 S N -0.253 115.632 115.700 0.309 0.000 2.359 130 S HA -0.228 4.242 4.470 0.000 0.000 0.224 130 S C 2.542 177.209 174.600 0.112 0.000 1.035 130 S CA 1.324 59.654 58.200 0.216 0.000 1.018 130 S CB -1.128 62.078 63.200 0.011 0.000 0.876 130 S HN 0.634 nan 8.310 nan 0.000 0.448 131 G N 0.764 109.542 108.800 -0.037 0.000 2.507 131 G HA2 -0.239 3.721 3.960 0.000 0.000 0.221 131 G HA3 -0.239 3.721 3.960 0.000 0.000 0.221 131 G C 1.084 175.945 174.900 -0.065 0.000 1.119 131 G CA 0.824 45.742 45.100 -0.303 0.000 0.751 131 G HN 0.493 nan 8.290 nan 0.000 0.574 132 F N -0.541 119.415 119.950 0.010 0.000 2.269 132 F HA 0.020 4.547 4.527 0.000 0.000 0.301 132 F C 2.069 177.780 175.800 -0.149 0.000 1.082 132 F CA 1.111 59.053 58.000 -0.096 0.000 1.360 132 F CB -0.093 38.752 39.000 -0.259 0.000 1.041 132 F HN 0.260 nan 8.300 nan 0.000 0.512 133 Y N -2.457 117.959 120.300 0.193 0.000 2.444 133 Y HA 0.092 4.642 4.550 0.000 0.000 0.252 133 Y C 2.273 178.196 175.900 0.038 0.000 1.091 133 Y CA 0.556 58.725 58.100 0.115 0.000 1.276 133 Y CB -0.703 37.815 38.460 0.097 0.000 1.170 133 Y HN -0.030 nan 8.280 nan 0.000 0.517 134 T N -3.483 111.132 114.554 0.102 0.000 3.037 134 T HA 0.017 4.367 4.350 0.000 0.000 0.252 134 T C 1.414 176.064 174.700 -0.083 0.000 1.073 134 T CA 0.342 62.414 62.100 -0.046 0.000 1.091 134 T CB -0.546 68.215 68.868 -0.179 0.000 0.935 134 T HN 0.043 nan 8.240 nan 0.000 0.488 135 F N 3.271 123.264 119.950 0.073 0.000 2.186 135 F HA 0.054 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 0.924 58.978 58.000 0.091 0.000 1.307 135 F CB -0.617 38.401 39.000 0.031 0.000 1.019 135 F HN 0.349 nan 8.300 nan 0.000 0.489 136 S N -0.354 115.492 115.700 0.243 0.000 2.414 136 S HA -0.080 4.390 4.470 0.000 0.000 0.227 136 S C 2.125 176.807 174.600 0.138 0.000 1.022 136 S CA 0.460 58.758 58.200 0.162 0.000 0.958 136 S CB -0.856 62.414 63.200 0.116 0.000 0.797 136 S HN 0.348 nan 8.310 nan 0.000 0.493 137 L N 1.018 122.327 121.223 0.142 0.000 1.970 137 L HA -0.070 4.270 4.340 0.000 0.000 0.212 137 L C 2.563 179.540 176.870 0.178 0.000 1.071 137 L CA 1.713 56.668 54.840 0.191 0.000 0.751 137 L CB -0.545 41.606 42.059 0.154 0.000 0.889 137 L HN 0.357 nan 8.230 nan 0.000 0.432 138 L N -0.754 120.462 121.223 -0.011 0.000 2.083 138 L HA -0.255 4.085 4.340 0.000 0.000 0.209 138 L C 2.089 178.847 176.870 -0.186 0.000 1.083 138 L CA 1.000 55.666 54.840 -0.290 0.000 0.752 138 L CB -0.711 40.763 42.059 -0.976 0.000 0.899 138 L HN 0.286 nan 8.230 nan 0.000 0.433 139 D N -1.187 119.239 120.400 0.043 0.000 2.221 139 D HA -0.205 4.435 4.640 0.000 0.000 0.204 139 D C 1.927 178.327 176.300 0.168 0.000 0.982 139 D CA 1.157 55.276 54.000 0.199 0.000 0.857 139 D CB 0.091 41.011 40.800 0.199 0.000 0.934 139 D HN 0.388 nan 8.370 nan 0.000 0.475 140 H N -0.831 118.218 119.070 -0.034 0.000 2.316 140 H HA 0.090 4.646 4.556 0.000 0.000 0.314 140 H C 0.955 176.149 175.328 -0.223 0.000 1.057 140 H CA 1.374 57.315 56.048 -0.178 0.000 1.402 140 H CB -0.187 29.370 29.762 -0.342 0.000 1.443 140 H HN 0.150 nan 8.280 nan 0.000 0.559 141 H N -1.384 117.691 119.070 0.008 0.000 2.547 141 H HA 0.093 4.649 4.556 0.000 0.000 0.274 141 H C -0.681 174.637 175.328 -0.016 0.000 1.024 141 H CA 0.009 56.014 56.048 -0.072 0.000 1.155 141 H CB -0.373 29.372 29.762 -0.028 0.000 1.344 141 H HN 0.270 nan 8.280 nan 0.000 0.598 142 Y N 1.572 121.851 120.300 -0.035 0.000 2.342 142 Y HA 0.452 5.002 4.550 0.000 0.000 0.334 142 Y C -0.555 175.361 175.900 0.028 0.000 1.067 142 Y CA -1.218 56.868 58.100 -0.023 0.000 1.128 142 Y CB 0.683 39.085 38.460 -0.098 0.000 1.200 142 Y HN -0.052 nan 8.280 nan 0.000 0.464 143 R N 6.173 126.155 120.500 -0.864 0.000 2.621 143 R HA 0.274 4.614 4.340 0.000 0.000 0.284 143 R C -2.383 173.402 176.300 -0.859 0.000 0.998 143 R CA -2.361 53.373 56.100 -0.609 0.000 0.895 143 R CB 1.421 31.549 30.300 -0.287 0.000 1.195 143 R HN 0.463 nan 8.270 nan 0.000 0.450 144 P HA -0.142 nan 4.420 nan 0.000 0.218 144 P C 0.469 177.702 177.300 -0.111 0.000 1.148 144 P CA 1.223 64.230 63.100 -0.155 0.000 0.822 144 P CB 0.281 31.985 31.700 0.007 0.000 0.784 145 D N -2.060 118.268 120.400 -0.120 0.000 2.328 145 D HA -0.015 4.625 4.640 0.000 0.000 0.226 145 D C 0.586 176.842 176.300 -0.073 0.000 1.066 145 D CA -0.008 53.951 54.000 -0.068 0.000 0.861 145 D CB -1.009 39.761 40.800 -0.050 0.000 0.912 145 D HN 0.150 nan 8.370 nan 0.000 0.521 146 M N 1.303 120.829 119.600 -0.124 0.000 2.250 146 M HA 0.058 4.538 4.480 0.000 0.000 0.337 146 M C 0.861 177.146 176.300 -0.026 0.000 1.161 146 M CA 0.304 55.551 55.300 -0.088 0.000 1.088 146 M CB 0.652 33.175 32.600 -0.128 0.000 1.639 146 M HN 0.038 nan 8.290 nan 0.000 0.447 147 T N -1.027 113.520 114.554 -0.012 0.000 2.816 147 T HA 0.169 4.519 4.350 0.000 0.000 0.282 147 T C 1.072 175.787 174.700 0.025 0.000 0.993 147 T CA -0.726 61.380 62.100 0.009 0.000 0.994 147 T CB 0.822 69.693 68.868 0.005 0.000 1.025 147 T HN 0.682 nan 8.240 nan 0.000 0.529 148 T N 0.257 114.831 114.554 0.034 0.000 2.788 148 T HA -0.098 4.252 4.350 0.000 0.000 0.268 148 T C 1.812 176.539 174.700 0.045 0.000 1.044 148 T CA 1.704 63.831 62.100 0.045 0.000 1.139 148 T CB -0.420 68.472 68.868 0.041 0.000 0.867 148 T HN 0.818 nan 8.240 nan 0.000 0.454 149 E N 1.561 121.780 120.200 0.031 0.000 2.072 149 E HA -0.122 4.228 4.350 0.000 0.000 0.191 149 E C 2.048 178.664 176.600 0.027 0.000 0.985 149 E CA 1.368 57.785 56.400 0.028 0.000 0.801 149 E CB -0.171 29.538 29.700 0.014 0.000 0.750 149 E HN 0.584 nan 8.360 nan 0.000 0.452 150 E N -0.716 119.494 120.200 0.017 0.000 2.150 150 E HA -0.076 4.274 4.350 0.000 0.000 0.193 150 E C 2.026 178.643 176.600 0.029 0.000 0.985 150 E CA 0.764 57.169 56.400 0.008 0.000 0.814 150 E CB -0.214 29.479 29.700 -0.012 0.000 0.752 150 E HN 0.419 nan 8.360 nan 0.000 0.466 151 G N 1.552 110.381 108.800 0.048 0.000 2.402 151 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 151 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 151 G C 1.596 176.553 174.900 0.094 0.000 1.162 151 G CA 0.326 45.474 45.100 0.079 0.000 0.777 151 G HN 0.080 nan 8.290 nan 0.000 0.539 152 L N 0.470 121.756 121.223 0.105 0.000 2.131 152 L HA -0.046 4.294 4.340 0.000 0.000 0.210 152 L C 2.392 179.365 176.870 0.171 0.000 1.092 152 L CA 0.969 55.917 54.840 0.180 0.000 0.759 152 L CB -0.348 41.821 42.059 0.183 0.000 0.903 152 L HN 0.092 nan 8.230 nan 0.000 0.435 153 D N -0.001 120.445 120.400 0.076 0.000 2.144 153 D HA -0.154 4.486 4.640 0.000 0.000 0.200 153 D C 2.108 178.426 176.300 0.030 0.000 0.978 153 D CA 0.899 54.915 54.000 0.025 0.000 0.833 153 D CB -0.064 40.731 40.800 -0.009 0.000 0.961 153 D HN 0.086 nan 8.370 nan 0.000 0.470 154 L N 0.684 121.931 121.223 0.040 0.000 2.012 154 L HA -0.113 4.227 4.340 0.000 0.000 0.210 154 L C 2.280 179.181 176.870 0.051 0.000 1.073 154 L CA 1.335 56.192 54.840 0.028 0.000 0.748 154 L CB -0.667 41.427 42.059 0.058 0.000 0.891 154 L HN 0.046 nan 8.230 nan 0.000 0.431 155 L N -0.763 120.522 121.223 0.103 0.000 1.994 155 L HA -0.281 4.059 4.340 0.000 0.000 0.208 155 L C 2.635 179.638 176.870 0.221 0.000 1.071 155 L CA 1.688 56.600 54.840 0.120 0.000 0.745 155 L CB -0.589 41.529 42.059 0.098 0.000 0.892 155 L HN 0.308 nan 8.230 nan 0.000 0.431 156 K N 0.003 120.615 120.400 0.353 0.000 2.089 156 K HA -0.272 4.048 4.320 0.000 0.000 0.210 156 K C 2.138 178.803 176.600 0.109 0.000 1.048 156 K CA 1.638 58.086 56.287 0.267 0.000 0.926 156 K CB -0.131 32.360 32.500 -0.014 0.000 0.714 156 K HN 0.076 nan 8.250 nan 0.000 0.448 157 L N 0.928 122.176 121.223 0.042 0.000 2.093 157 L HA -0.184 4.156 4.340 0.000 0.000 0.208 157 L C 2.239 179.119 176.870 0.015 0.000 1.085 157 L CA 1.509 56.339 54.840 -0.016 0.000 0.755 157 L CB -0.625 41.370 42.059 -0.105 0.000 0.904 157 L HN 0.318 nan 8.230 nan 0.000 0.435 158 C N -2.086 117.234 119.300 0.033 0.000 2.462 158 C HA -0.125 4.335 4.460 0.000 0.000 0.278 158 C C 2.706 177.722 174.990 0.044 0.000 1.253 158 C CA 0.851 59.884 59.018 0.024 0.000 1.713 158 C CB -0.787 26.949 27.740 -0.007 0.000 2.049 158 C HN 0.413 nan 8.230 nan 0.000 0.477 159 V N 0.807 120.779 119.914 0.097 0.000 2.453 159 V HA -0.304 3.816 4.120 0.000 0.000 0.252 159 V C 2.412 178.608 176.094 0.170 0.000 1.068 159 V CA 1.986 64.389 62.300 0.171 0.000 1.070 159 V CB -0.885 31.116 31.823 0.297 0.000 0.664 159 V HN 0.650 nan 8.190 nan 0.000 0.461 160 Q N -0.510 119.351 119.800 0.102 0.000 2.083 160 Q HA -0.227 4.113 4.340 0.000 0.000 0.198 160 Q C 2.348 178.363 176.000 0.025 0.000 0.969 160 Q CA 1.550 57.385 55.803 0.055 0.000 0.838 160 Q CB -0.165 28.585 28.738 0.020 0.000 0.900 160 Q HN 0.620 nan 8.270 nan 0.000 0.436 161 E N 1.236 121.443 120.200 0.011 0.000 2.110 161 E HA -0.140 4.211 4.350 0.000 0.000 0.193 161 E C 1.729 178.256 176.600 -0.121 0.000 0.988 161 E CA 1.026 57.405 56.400 -0.035 0.000 0.804 161 E CB -0.192 29.507 29.700 -0.002 0.000 0.745 161 E HN 0.298 nan 8.360 nan 0.000 0.458 162 L N 0.259 121.446 121.223 -0.060 0.000 2.141 162 L HA -0.087 4.253 4.340 0.000 0.000 0.209 162 L C 2.159 179.095 176.870 0.111 0.000 1.094 162 L CA 1.328 56.132 54.840 -0.060 0.000 0.763 162 L CB -0.335 41.729 42.059 0.008 0.000 0.908 162 L HN 0.179 nan 8.230 nan 0.000 0.437 163 E N -0.267 120.014 120.200 0.134 0.000 2.435 163 E HA -0.164 4.186 4.350 0.000 0.000 0.195 163 E C 1.888 178.469 176.600 -0.030 0.000 1.029 163 E CA 0.348 56.773 56.400 0.042 0.000 0.865 163 E CB 0.280 29.976 29.700 -0.006 0.000 0.833 163 E HN 0.360 nan 8.360 nan 0.000 0.510 164 K N 0.532 120.902 120.400 -0.049 0.000 2.141 164 K HA 0.029 4.349 4.320 0.000 0.000 0.202 164 K C 1.892 178.444 176.600 -0.079 0.000 1.045 164 K CA 0.375 56.627 56.287 -0.057 0.000 0.971 164 K CB 0.439 32.912 32.500 -0.045 0.000 0.795 164 K HN -0.123 nan 8.250 nan 0.000 0.459 165 R N -0.101 120.300 120.500 -0.165 0.000 2.237 165 R HA 0.209 4.549 4.340 0.000 0.000 0.195 165 R C 0.592 176.790 176.300 -0.170 0.000 0.956 165 R CA 0.124 56.115 56.100 -0.182 0.000 1.029 165 R CB 0.118 30.275 30.300 -0.239 0.000 0.972 165 R HN 0.240 nan 8.270 nan 0.000 0.493 166 M N 1.985 121.456 119.600 -0.215 0.000 2.228 166 M HA 0.116 4.596 4.480 0.000 0.000 0.351 166 M C -1.269 175.061 176.300 0.049 0.000 1.233 166 M CA -1.431 53.865 55.300 -0.007 0.000 1.129 166 M CB 0.537 33.191 32.600 0.090 0.000 1.604 166 M HN -0.229 nan 8.290 nan 0.000 0.457 167 P HA 0.011 nan 4.420 nan 0.000 0.219 167 P C 0.261 177.589 177.300 0.046 0.000 1.150 167 P CA 1.082 64.204 63.100 0.036 0.000 0.814 167 P CB 0.242 31.951 31.700 0.015 0.000 0.787 168 M N -0.130 119.525 119.600 0.093 0.000 2.342 168 M HA 0.153 4.633 4.480 0.000 0.000 0.332 168 M C -0.030 176.322 176.300 0.088 0.000 1.166 168 M CA -0.293 55.069 55.300 0.103 0.000 1.086 168 M CB 0.599 33.292 32.600 0.155 0.000 1.541 168 M HN -0.196 nan 8.290 nan 0.000 0.462 169 D N 2.690 123.102 120.400 0.020 0.000 2.456 169 D HA 0.192 4.832 4.640 0.000 0.000 0.219 169 D C 0.088 176.350 176.300 -0.063 0.000 1.126 169 D CA -0.401 53.534 54.000 -0.108 0.000 0.890 169 D CB 0.108 40.850 40.800 -0.096 0.000 1.025 169 D HN 0.417 nan 8.370 nan 0.000 0.511 170 F N 1.586 121.546 119.950 0.017 0.000 2.731 170 F HA 0.300 4.827 4.527 0.000 0.000 0.304 170 F C 0.858 176.667 175.800 0.015 0.000 1.133 170 F CA -0.826 57.186 58.000 0.020 0.000 1.380 170 F CB -0.160 38.855 39.000 0.024 0.000 1.079 170 F HN -0.006 nan 8.300 nan 0.000 0.550 171 K N 1.267 121.538 120.400 -0.215 0.000 3.148 171 K HA -0.159 4.161 4.320 0.000 0.000 0.267 171 K C 0.805 177.388 176.600 -0.029 0.000 0.996 171 K CA 0.806 57.022 56.287 -0.118 0.000 0.737 171 K CB -2.141 30.352 32.500 -0.012 0.000 1.308 171 K HN 1.112 nan 8.250 nan 0.000 0.470 172 G N -1.991 106.745 108.800 -0.106 0.000 2.804 172 G HA2 -0.185 3.775 3.960 0.000 0.000 0.230 172 G HA3 -0.185 3.775 3.960 0.000 0.000 0.230 172 G C -0.075 175.017 174.900 0.321 0.000 1.386 172 G CA 0.100 45.291 45.100 0.153 0.000 0.875 172 G HN 1.175 nan 8.290 nan 0.000 0.557 173 V N -2.603 117.436 119.914 0.209 0.000 3.126 173 V HA 0.874 4.994 4.120 0.000 0.000 0.314 173 V C 0.355 176.431 176.094 -0.030 0.000 1.138 173 V CA -1.424 60.911 62.300 0.058 0.000 1.034 173 V CB 2.149 33.930 31.823 -0.070 0.000 1.075 173 V HN 1.098 nan 8.190 nan 0.000 0.442 174 I N 1.922 122.443 120.570 -0.082 0.000 2.378 174 I HA 0.525 4.695 4.170 0.000 0.000 0.291 174 I C -0.731 175.289 176.117 -0.162 0.000 0.992 174 I CA -0.743 60.507 61.300 -0.083 0.000 1.154 174 I CB 1.917 39.886 38.000 -0.050 0.000 1.315 174 I HN 0.450 nan 8.210 nan 0.000 0.448 175 V N 6.988 126.787 119.914 -0.191 0.000 2.483 175 V HA 0.454 4.574 4.120 0.000 0.000 0.295 175 V C -0.036 176.000 176.094 -0.098 0.000 1.035 175 V CA -0.718 61.451 62.300 -0.220 0.000 0.896 175 V CB 1.945 33.548 31.823 -0.366 0.000 0.986 175 V HN 0.661 nan 8.190 nan 0.000 0.447 176 K N 4.533 124.887 120.400 -0.077 0.000 2.422 176 K HA 0.673 4.993 4.320 0.000 0.000 0.251 176 K C -1.431 175.159 176.600 -0.016 0.000 0.933 176 K CA -0.690 55.575 56.287 -0.036 0.000 0.798 176 K CB 2.784 35.264 32.500 -0.034 0.000 1.238 176 K HN 0.490 nan 8.250 nan 0.000 0.428 177 I N 2.562 123.132 120.570 -0.001 0.000 2.404 177 I HA 0.332 4.502 4.170 0.000 0.000 0.293 177 I C -0.444 175.685 176.117 0.020 0.000 0.992 177 I CA -1.236 60.073 61.300 0.016 0.000 1.149 177 I CB 1.773 39.785 38.000 0.020 0.000 1.315 177 I HN 0.184 nan 8.210 nan 0.000 0.446 178 V N 5.305 125.248 119.914 0.049 0.000 2.378 178 V HA 0.421 4.541 4.120 0.000 0.000 0.288 178 V C -0.605 175.563 176.094 0.124 0.000 1.016 178 V CA -0.360 61.987 62.300 0.078 0.000 0.840 178 V CB 1.339 33.226 31.823 0.106 0.000 0.994 178 V HN 0.942 nan 8.190 nan 0.000 0.431 179 D N 2.724 123.157 120.400 0.055 0.000 2.812 179 D HA 0.278 4.918 4.640 0.000 0.000 0.318 179 D C 0.838 176.849 176.300 -0.481 0.000 1.234 179 D CA -0.617 53.309 54.000 -0.123 0.000 0.989 179 D CB 0.845 41.563 40.800 -0.137 0.000 1.442 179 D HN 0.335 nan 8.370 nan 0.000 0.537 180 K N -0.822 118.839 120.400 -1.232 0.000 2.362 180 K HA -0.108 4.213 4.320 0.000 0.000 0.202 180 K C -0.326 176.159 176.600 -0.192 0.000 1.045 180 K CA 1.027 56.754 56.287 -0.934 0.000 0.936 180 K CB -0.445 31.608 32.500 -0.746 0.000 0.747 180 K HN 0.349 nan 8.250 nan 0.000 0.467 184 I N 1.283 121.783 120.570 -0.117 0.000 2.406 184 I HA 0.581 4.751 4.170 0.000 0.000 0.290 184 I C 0.075 176.166 176.117 -0.044 0.000 0.999 184 I CA -0.768 60.498 61.300 -0.056 0.000 1.124 184 I CB 2.079 40.053 38.000 -0.044 0.000 1.289 184 I HN 0.705 nan 8.210 nan 0.000 0.441 185 R N 4.672 125.156 120.500 -0.026 0.000 2.795 185 R HA 0.617 4.957 4.340 0.000 0.000 0.275 185 R C -1.242 175.053 176.300 -0.009 0.000 0.981 185 R CA -0.962 55.127 56.100 -0.018 0.000 0.917 185 R CB 1.938 32.228 30.300 -0.017 0.000 1.202 185 R HN 0.575 nan 8.270 nan 0.000 0.469 186 Q N 1.742 121.540 119.800 -0.004 0.000 2.256 186 Q HA 0.323 4.663 4.340 0.000 0.000 0.257 186 Q C -1.070 174.941 176.000 0.018 0.000 0.936 186 Q CA -0.936 54.867 55.803 0.001 0.000 0.903 186 Q CB 2.058 30.796 28.738 -0.001 0.000 1.263 186 Q HN 0.576 nan 8.270 nan 0.000 0.440 187 V N 5.422 125.355 119.914 0.030 0.000 2.276 187 V HA -0.014 4.106 4.120 0.000 0.000 0.249 187 V C 0.641 176.785 176.094 0.083 0.000 1.160 187 V CA -0.088 62.253 62.300 0.069 0.000 1.042 187 V CB 0.012 31.908 31.823 0.122 0.000 1.224 187 V HN 0.903 nan 8.190 nan 0.000 0.496 188 D N 2.755 123.190 120.400 0.059 0.000 2.351 188 D HA -0.169 4.471 4.640 0.000 0.000 0.216 188 D C 0.558 176.903 176.300 0.075 0.000 0.968 188 D CA 0.732 54.766 54.000 0.057 0.000 0.899 188 D CB 0.032 40.853 40.800 0.035 0.000 0.907 188 D HN 0.666 nan 8.370 nan 0.000 0.514 189 D N -0.852 119.602 120.400 0.089 0.000 2.514 189 D HA 0.086 4.726 4.640 0.000 0.000 0.267 189 D C -0.492 175.876 176.300 0.113 0.000 1.165 189 D CA -0.837 53.209 54.000 0.075 0.000 0.958 189 D CB -0.235 40.584 40.800 0.031 0.000 0.992 189 D HN 0.119 nan 8.370 nan 0.000 0.506 190 F N 0.749 120.702 119.950 0.004 0.000 2.784 190 F HA 0.099 4.626 4.527 0.000 0.000 0.323 190 F C 1.680 177.485 175.800 0.008 0.000 1.085 190 F CA -0.014 57.990 58.000 0.007 0.000 1.196 190 F CB 0.705 39.713 39.000 0.013 0.000 1.053 190 F HN -0.054 nan 8.300 nan 0.000 0.578 191 Q N 1.252 121.129 119.800 0.129 0.000 2.515 191 Q HA 0.154 4.494 4.340 0.000 0.000 0.215 191 Q C 0.236 176.222 176.000 -0.022 0.000 0.983 191 Q CA 1.030 56.875 55.803 0.069 0.000 0.905 191 Q CB -0.068 28.701 28.738 0.051 0.000 0.961 191 Q HN 0.278 nan 8.270 nan 0.000 0.503 192 A N -0.275 122.488 122.820 -0.095 0.000 2.100 192 A HA 0.149 4.469 4.320 0.000 0.000 0.249 192 A C -0.826 176.656 177.584 -0.170 0.000 1.447 192 A CA -0.693 51.267 52.037 -0.129 0.000 1.397 192 A CB -0.162 18.796 19.000 -0.071 0.000 1.118 192 A HN 0.107 nan 8.150 nan 0.000 0.764 193 Q N 0.000 119.617 119.800 -0.305 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 28.505 28.738 -0.388 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481