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 3d29_1_X DATA FIRST_RESID -1 DATA SEQUENCE MXDIILGIRV QKSVILASSK AVTRGISVLK DSDDKTRQLS PHTLMSFAGE DATA SEQUENCE AGDTVQFAEY IQANIQLYSI REDYELSPQA VSSFVRQELA KRSRRPYQVN DATA SEQUENCE VLIGGYDNKP ELYQIDYLGT KVELPYGAHG YSGFYTFSLL DHHYRPDMTT DATA SEQUENCE EEGLDLLKLC VQELEKRMPM DFKGVIVKIV DKDXGIRQVD DFQAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.360 176.300 0.099 0.000 1.140 -1 M CA 0.000 55.364 55.300 0.107 0.000 0.988 -1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 I N 1.192 121.684 120.570 -0.131 0.000 2.342 2 I HA 0.281 4.451 4.170 0.000 0.000 0.291 2 I C -0.227 175.803 176.117 -0.146 0.000 1.010 2 I CA -0.239 60.937 61.300 -0.206 0.000 1.308 2 I CB 0.756 38.462 38.000 -0.490 0.000 1.400 2 I HN 0.199 nan 8.210 nan 0.000 0.488 3 I N 8.103 128.618 120.570 -0.092 0.000 2.476 3 I HA 0.396 4.566 4.170 0.000 0.000 0.281 3 I C -0.592 175.469 176.117 -0.092 0.000 1.040 3 I CA -0.315 60.946 61.300 -0.065 0.000 1.094 3 I CB 1.002 39.023 38.000 0.035 0.000 1.219 3 I HN 0.361 nan 8.210 nan 0.000 0.450 4 L N 4.897 126.049 121.223 -0.119 0.000 2.354 4 L HA 0.927 5.267 4.340 0.000 0.000 0.269 4 L C 0.262 177.074 176.870 -0.097 0.000 1.005 4 L CA -0.667 54.095 54.840 -0.130 0.000 0.819 4 L CB 2.593 44.564 42.059 -0.145 0.000 1.311 4 L HN 0.621 nan 8.230 nan 0.000 0.423 5 G N 2.071 110.823 108.800 -0.080 0.000 2.731 5 G HA2 0.684 4.644 3.960 0.000 0.000 0.298 5 G HA3 0.684 4.644 3.960 0.000 0.000 0.298 5 G C -1.981 172.916 174.900 -0.005 0.000 1.424 5 G CA -0.320 44.755 45.100 -0.042 0.000 1.029 5 G HN 0.544 nan 8.290 nan 0.000 0.518 6 I N 1.339 121.922 120.570 0.021 0.000 2.571 6 I HA 0.607 4.777 4.170 0.000 0.000 0.289 6 I C -0.563 175.613 176.117 0.098 0.000 1.115 6 I CA -1.130 60.216 61.300 0.077 0.000 1.045 6 I CB 1.843 39.896 38.000 0.089 0.000 1.238 6 I HN 0.543 nan 8.210 nan 0.000 0.424 7 R N 7.891 128.462 120.500 0.117 0.000 2.229 7 R HA 0.626 4.966 4.340 0.000 0.000 0.332 7 R C -0.939 175.512 176.300 0.250 0.000 0.989 7 R CA -0.482 55.694 56.100 0.127 0.000 0.842 7 R CB 1.143 31.470 30.300 0.046 0.000 1.119 7 R HN 0.570 nan 8.270 nan 0.000 0.456 8 V N 1.464 121.493 119.914 0.193 0.000 3.602 8 V HA 0.378 4.498 4.120 0.000 0.000 0.285 8 V C 0.028 176.190 176.094 0.113 0.000 1.187 8 V CA -0.978 61.423 62.300 0.169 0.000 0.940 8 V CB 0.378 32.268 31.823 0.111 0.000 1.250 8 V HN 0.747 nan 8.190 nan 0.000 0.455 9 Q N 0.644 120.485 119.800 0.067 0.000 2.362 9 Q HA 0.073 4.413 4.340 0.000 0.000 0.305 9 Q C 0.814 176.866 176.000 0.087 0.000 1.120 9 Q CA 1.259 57.096 55.803 0.057 0.000 1.011 9 Q CB -0.509 28.249 28.738 0.032 0.000 1.048 9 Q HN 0.740 nan 8.270 nan 0.000 0.386 10 K N 1.300 121.664 120.400 -0.059 0.000 6.552 10 K HA -0.369 3.951 4.320 0.000 0.000 0.431 10 K C 0.278 176.827 176.600 -0.085 0.000 0.629 10 K CA 2.341 58.590 56.287 -0.064 0.000 1.394 10 K CB -1.612 30.840 32.500 -0.080 0.000 0.877 10 K HN 0.819 nan 8.250 nan 0.000 0.885 11 S N 0.180 115.990 115.700 0.184 0.000 2.718 11 S HA 0.631 5.101 4.470 0.000 0.000 0.300 11 S C -0.303 174.377 174.600 0.133 0.000 1.117 11 S CA -1.039 57.270 58.200 0.182 0.000 1.002 11 S CB 2.378 65.643 63.200 0.108 0.000 1.092 11 S HN 0.153 nan 8.310 nan 0.000 0.542 12 V N 1.411 121.397 119.914 0.119 0.000 2.540 12 V HA 0.539 4.659 4.120 0.000 0.000 0.302 12 V C -0.703 175.426 176.094 0.058 0.000 1.035 12 V CA -0.660 61.687 62.300 0.080 0.000 0.873 12 V CB 1.147 33.010 31.823 0.065 0.000 0.992 12 V HN 0.864 nan 8.190 nan 0.000 0.428 13 I N 5.251 125.845 120.570 0.040 0.000 2.433 13 I HA 0.518 4.688 4.170 0.000 0.000 0.292 13 I C -0.682 175.422 176.117 -0.020 0.000 1.001 13 I CA -0.351 60.955 61.300 0.010 0.000 1.119 13 I CB 1.727 39.733 38.000 0.011 0.000 1.289 13 I HN 0.317 nan 8.210 nan 0.000 0.438 14 L N 5.668 126.865 121.223 -0.045 0.000 2.346 14 L HA 0.857 5.197 4.340 0.000 0.000 0.276 14 L C -0.251 176.547 176.870 -0.121 0.000 1.006 14 L CA -0.703 54.096 54.840 -0.068 0.000 0.817 14 L CB 1.931 43.962 42.059 -0.048 0.000 1.272 14 L HN 0.690 nan 8.230 nan 0.000 0.421 15 A N 2.057 124.790 122.820 -0.145 0.000 2.356 15 A HA 0.845 5.165 4.320 0.000 0.000 0.310 15 A C -0.775 176.711 177.584 -0.163 0.000 1.075 15 A CA -0.429 51.491 52.037 -0.195 0.000 0.746 15 A CB 1.563 20.414 19.000 -0.248 0.000 1.221 15 A HN 0.590 nan 8.150 nan 0.000 0.443 16 S N 1.138 116.747 115.700 -0.152 0.000 2.614 16 S HA 0.556 5.026 4.470 0.000 0.000 0.288 16 S C 0.049 174.595 174.600 -0.090 0.000 1.137 16 S CA -0.505 57.613 58.200 -0.136 0.000 0.992 16 S CB 1.603 64.707 63.200 -0.160 0.000 1.026 16 S HN 1.279 nan 8.310 nan 0.000 0.486 17 S N 2.363 118.015 115.700 -0.080 0.000 2.558 17 S HA 0.148 4.618 4.470 0.000 0.000 0.287 17 S C 0.519 175.156 174.600 0.062 0.000 1.321 17 S CA -0.304 57.924 58.200 0.046 0.000 1.048 17 S CB 0.412 63.642 63.200 0.050 0.000 0.844 17 S HN 0.740 nan 8.310 nan 0.000 0.512 18 K N 0.659 121.129 120.400 0.118 0.000 2.367 18 K HA 0.247 4.567 4.320 0.000 0.000 0.194 18 K C 0.725 177.369 176.600 0.074 0.000 1.027 18 K CA 0.277 56.606 56.287 0.071 0.000 1.075 18 K CB 0.256 32.794 32.500 0.063 0.000 0.845 18 K HN 0.747 nan 8.250 nan 0.000 0.529 19 A N 1.296 124.180 122.820 0.106 0.000 2.340 19 A HA 0.406 4.726 4.320 0.000 0.000 0.268 19 A C -0.241 177.389 177.584 0.076 0.000 1.100 19 A CA -0.225 51.864 52.037 0.088 0.000 0.803 19 A CB 0.751 19.818 19.000 0.112 0.000 1.043 19 A HN -0.006 nan 8.150 nan 0.000 0.488 20 V N 2.683 122.634 119.914 0.062 0.000 2.498 20 V HA 0.329 4.449 4.120 0.000 0.000 0.283 20 V C -0.299 175.826 176.094 0.052 0.000 1.015 20 V CA -0.329 62.006 62.300 0.059 0.000 0.867 20 V CB 1.434 33.290 31.823 0.055 0.000 1.025 20 V HN 0.963 nan 8.190 nan 0.000 0.441 21 T N 5.279 119.865 114.554 0.055 0.000 2.824 21 T HA 0.603 4.953 4.350 0.000 0.000 0.280 21 T C -0.269 174.457 174.700 0.042 0.000 0.995 21 T CA -0.719 61.410 62.100 0.047 0.000 1.009 21 T CB 1.391 70.291 68.868 0.052 0.000 0.955 21 T HN 0.336 nan 8.240 nan 0.000 0.452 22 R N 2.273 122.794 120.500 0.035 0.000 2.422 22 R HA 0.554 4.894 4.340 0.000 0.000 0.307 22 R C 0.958 177.274 176.300 0.026 0.000 1.004 22 R CA -0.068 56.050 56.100 0.030 0.000 0.882 22 R CB 0.961 31.277 30.300 0.028 0.000 1.164 22 R HN 1.028 nan 8.270 nan 0.000 0.489 23 G N 3.151 111.966 108.800 0.026 0.000 2.601 23 G HA2 -0.381 3.579 3.960 0.000 0.000 0.306 23 G HA3 -0.381 3.579 3.960 0.000 0.000 0.306 23 G C 0.769 175.682 174.900 0.021 0.000 1.172 23 G CA 0.465 45.578 45.100 0.022 0.000 0.966 23 G HN 0.572 nan 8.290 nan 0.000 0.542 24 I N 1.554 122.134 120.570 0.018 0.000 3.603 24 I HA 0.363 4.533 4.170 0.000 0.000 0.297 24 I C 0.355 176.481 176.117 0.016 0.000 1.269 24 I CA 0.966 62.275 61.300 0.015 0.000 1.361 24 I CB -0.057 37.950 38.000 0.012 0.000 1.063 24 I HN 0.276 nan 8.210 nan 0.000 0.448 25 S N 0.190 115.900 115.700 0.018 0.000 2.500 25 S HA 0.431 4.901 4.470 0.000 0.000 0.301 25 S C -0.458 174.155 174.600 0.022 0.000 1.092 25 S CA -0.534 57.676 58.200 0.017 0.000 1.030 25 S CB 2.369 65.578 63.200 0.015 0.000 1.031 25 S HN -0.106 nan 8.310 nan 0.000 0.483 26 V N 4.611 124.538 119.914 0.020 0.000 2.389 26 V HA 0.170 4.290 4.120 0.000 0.000 0.264 26 V C 0.960 177.068 176.094 0.023 0.000 1.049 26 V CA -0.040 62.275 62.300 0.025 0.000 0.932 26 V CB 0.219 32.055 31.823 0.021 0.000 1.011 26 V HN 0.851 nan 8.190 nan 0.000 0.475 27 L N 3.343 124.583 121.223 0.027 0.000 2.209 27 L HA 0.218 4.558 4.340 0.000 0.000 0.207 27 L C 1.094 177.979 176.870 0.026 0.000 1.094 27 L CA 0.987 55.842 54.840 0.025 0.000 0.790 27 L CB -0.050 42.026 42.059 0.028 0.000 0.932 27 L HN 0.519 nan 8.230 nan 0.000 0.447 28 K N 0.012 120.430 120.400 0.030 0.000 2.508 28 K HA 0.175 4.495 4.320 0.000 0.000 0.260 28 K C -1.298 175.321 176.600 0.032 0.000 0.949 28 K CA -0.416 55.889 56.287 0.030 0.000 0.834 28 K CB 1.828 34.348 32.500 0.034 0.000 1.365 28 K HN -0.082 nan 8.250 nan 0.000 0.437 29 D N 0.399 120.815 120.400 0.027 0.000 2.599 29 D HA 0.051 4.691 4.640 0.000 0.000 0.249 29 D C -0.195 176.123 176.300 0.030 0.000 1.313 29 D CA -0.213 53.804 54.000 0.028 0.000 0.815 29 D CB 0.360 41.170 40.800 0.016 0.000 1.077 29 D HN 0.334 nan 8.370 nan 0.000 0.492 30 S N -1.318 114.400 115.700 0.030 0.000 3.082 30 S HA 0.153 4.623 4.470 0.000 0.000 0.253 30 S C -0.273 174.342 174.600 0.025 0.000 0.961 30 S CA -0.772 57.444 58.200 0.026 0.000 1.129 30 S CB -0.139 63.075 63.200 0.023 0.000 1.083 30 S HN 0.042 nan 8.310 nan 0.000 0.605 31 D N 2.375 122.793 120.400 0.029 0.000 2.390 31 D HA 0.250 4.890 4.640 0.000 0.000 0.249 31 D C -0.683 175.620 176.300 0.006 0.000 1.144 31 D CA 0.328 54.345 54.000 0.028 0.000 0.880 31 D CB 0.717 41.541 40.800 0.041 0.000 1.182 31 D HN 0.158 nan 8.370 nan 0.000 0.451 32 D N 3.175 123.576 120.400 0.001 0.000 2.443 32 D HA 0.132 4.772 4.640 0.000 0.000 0.221 32 D C -0.634 175.612 176.300 -0.089 0.000 1.097 32 D CA -0.528 53.449 54.000 -0.037 0.000 0.865 32 D CB 0.590 41.382 40.800 -0.014 0.000 1.034 32 D HN 0.301 nan 8.370 nan 0.000 0.511 33 K N 2.435 122.705 120.400 -0.216 0.000 3.006 33 K HA 0.189 4.509 4.320 0.000 0.000 0.265 33 K C -0.049 175.991 176.600 -0.932 0.000 1.279 33 K CA -0.052 55.891 56.287 -0.574 0.000 1.229 33 K CB 0.447 32.653 32.500 -0.490 0.000 1.555 33 K HN 0.177 nan 8.250 nan 0.000 0.300 34 T N -0.024 114.249 114.554 -0.467 0.000 2.889 34 T HA 0.447 4.797 4.350 0.000 0.000 0.315 34 T C -1.673 173.114 174.700 0.144 0.000 1.291 34 T CA -0.905 61.075 62.100 -0.200 0.000 1.028 34 T CB 1.069 69.863 68.868 -0.123 0.000 1.235 34 T HN 0.115 nan 8.240 nan 0.000 0.491 35 R N 2.437 123.065 120.500 0.213 0.000 2.604 35 R HA 0.325 4.665 4.340 0.000 0.000 0.281 35 R C -0.967 175.389 176.300 0.093 0.000 1.020 35 R CA -0.743 55.460 56.100 0.172 0.000 0.899 35 R CB 1.889 32.307 30.300 0.196 0.000 1.205 35 R HN 0.766 nan 8.270 nan 0.000 0.450 36 Q N 3.648 123.478 119.800 0.050 0.000 2.294 36 Q HA 0.250 4.590 4.340 0.000 0.000 0.257 36 Q C 0.161 176.168 176.000 0.011 0.000 0.955 36 Q CA -0.155 55.662 55.803 0.024 0.000 0.936 36 Q CB 0.892 29.631 28.738 0.002 0.000 1.188 36 Q HN 0.660 nan 8.270 nan 0.000 0.420 37 L N 2.257 123.486 121.223 0.010 0.000 2.307 37 L HA 0.136 4.476 4.340 0.000 0.000 0.211 37 L C 0.549 177.404 176.870 -0.026 0.000 1.099 37 L CA 0.318 55.150 54.840 -0.013 0.000 0.816 37 L CB -0.048 42.006 42.059 -0.008 0.000 0.952 37 L HN 0.732 nan 8.230 nan 0.000 0.455 38 S N -3.341 112.348 115.700 -0.018 0.000 2.615 38 S HA 0.310 4.780 4.470 0.000 0.000 0.268 38 S C -2.434 172.131 174.600 -0.058 0.000 1.146 38 S CA -0.971 57.212 58.200 -0.029 0.000 0.818 38 S CB 1.282 64.474 63.200 -0.014 0.000 1.111 38 S HN -0.271 nan 8.310 nan 0.000 0.465 39 P HA -0.147 nan 4.420 nan 0.000 0.218 39 P C 0.312 177.355 177.300 -0.428 0.000 1.146 39 P CA 1.720 64.650 63.100 -0.283 0.000 0.820 39 P CB -0.389 31.099 31.700 -0.354 0.000 0.778 40 H N -2.240 116.841 119.070 0.019 0.000 2.567 40 H HA 0.327 4.883 4.556 0.000 0.000 0.267 40 H C -0.346 175.022 175.328 0.066 0.000 1.148 40 H CA -0.094 55.987 56.048 0.055 0.000 1.031 40 H CB 0.430 30.246 29.762 0.089 0.000 1.691 40 H HN -0.072 nan 8.280 nan 0.000 0.588 41 T N 1.570 116.188 114.554 0.105 0.000 3.011 41 T HA 0.348 4.698 4.350 0.000 0.000 0.303 41 T C -1.275 173.464 174.700 0.064 0.000 0.997 41 T CA -0.561 61.594 62.100 0.093 0.000 1.007 41 T CB 1.708 70.619 68.868 0.072 0.000 1.017 41 T HN 0.032 nan 8.240 nan 0.000 0.443 42 L N 3.736 125.005 121.223 0.075 0.000 2.346 42 L HA 0.830 5.170 4.340 0.000 0.000 0.276 42 L C -0.918 176.002 176.870 0.083 0.000 1.006 42 L CA -0.744 54.134 54.840 0.063 0.000 0.817 42 L CB 1.780 43.865 42.059 0.044 0.000 1.272 42 L HN 0.755 nan 8.230 nan 0.000 0.421 43 M N 3.770 123.429 119.600 0.098 0.000 2.321 43 M HA 0.608 5.088 4.480 0.000 0.000 0.315 43 M C -0.934 175.448 176.300 0.136 0.000 1.052 43 M CA -0.318 55.068 55.300 0.144 0.000 0.936 43 M CB 1.811 34.522 32.600 0.184 0.000 1.639 43 M HN 0.790 nan 8.290 nan 0.000 0.433 44 S N 3.658 119.412 115.700 0.089 0.000 2.638 44 S HA 0.922 5.392 4.470 0.000 0.000 0.298 44 S C -0.852 173.777 174.600 0.048 0.000 1.111 44 S CA -0.645 57.500 58.200 -0.091 0.000 1.027 44 S CB 1.399 64.546 63.200 -0.090 0.000 1.064 44 S HN 0.640 nan 8.310 nan 0.000 0.525 45 F N -2.043 117.954 119.950 0.077 0.000 2.668 45 F HA 0.954 5.481 4.527 0.000 0.000 0.309 45 F C -0.735 175.093 175.800 0.046 0.000 1.117 45 F CA -1.258 56.788 58.000 0.077 0.000 0.951 45 F CB 1.126 40.180 39.000 0.091 0.000 1.323 45 F HN 0.947 nan 8.300 nan 0.000 0.451 46 A N 0.747 123.724 122.820 0.261 0.000 2.594 46 A HA 0.999 5.319 4.320 0.000 0.000 0.295 46 A C -0.293 177.338 177.584 0.079 0.000 1.071 46 A CA -0.213 51.911 52.037 0.146 0.000 0.685 46 A CB 1.238 20.278 19.000 0.065 0.000 1.285 46 A HN 2.528 nan 8.150 nan 0.000 0.405 47 G N -0.077 108.751 108.800 0.048 0.000 2.347 47 G HA2 0.447 4.407 3.960 0.000 0.000 0.224 47 G HA3 0.447 4.407 3.960 0.000 0.000 0.224 47 G C -0.851 174.044 174.900 -0.008 0.000 1.318 47 G CA -0.032 45.056 45.100 -0.020 0.000 1.016 47 G HN 1.189 nan 8.290 nan 0.000 0.469 48 E N 1.064 121.243 120.200 -0.035 0.000 2.414 48 E HA 0.528 4.878 4.350 0.000 0.000 0.263 48 E C 1.609 178.220 176.600 0.017 0.000 1.000 48 E CA 1.170 57.559 56.400 -0.018 0.000 0.914 48 E CB 1.026 30.706 29.700 -0.033 0.000 0.948 48 E HN 1.393 nan 8.360 nan 0.000 0.444 49 A N 3.888 126.721 122.820 0.022 0.000 1.954 49 A HA -0.256 4.064 4.320 0.000 0.000 0.222 49 A C 1.832 179.440 177.584 0.039 0.000 1.199 49 A CA 2.546 54.604 52.037 0.035 0.000 0.657 49 A CB -1.040 17.977 19.000 0.028 0.000 0.823 49 A HN 0.722 nan 8.150 nan 0.000 0.463 50 G N -1.640 107.181 108.800 0.035 0.000 2.651 50 G HA2 0.064 4.024 3.960 0.000 0.000 0.207 50 G HA3 0.064 4.024 3.960 0.000 0.000 0.207 50 G C 0.980 175.912 174.900 0.055 0.000 1.131 50 G CA 0.921 46.046 45.100 0.042 0.000 0.816 50 G HN 0.416 nan 8.290 nan 0.000 0.534 51 D N 1.024 121.470 120.400 0.078 0.000 2.158 51 D HA -0.120 4.520 4.640 0.000 0.000 0.197 51 D C 2.444 178.752 176.300 0.013 0.000 0.995 51 D CA 1.378 55.467 54.000 0.149 0.000 0.846 51 D CB -0.687 40.225 40.800 0.188 0.000 0.941 51 D HN 0.164 nan 8.370 nan 0.000 0.456 52 T N 0.656 115.193 114.554 -0.029 0.000 2.536 52 T HA -0.170 4.180 4.350 0.000 0.000 0.263 52 T C 2.157 176.608 174.700 -0.415 0.000 1.115 52 T CA 1.792 63.813 62.100 -0.133 0.000 1.180 52 T CB -0.424 68.473 68.868 0.048 0.000 0.864 52 T HN -0.035 nan 8.240 nan 0.000 0.419 53 V N 1.524 121.273 119.914 -0.276 0.000 2.453 53 V HA -0.114 4.006 4.120 0.000 0.000 0.247 53 V C 2.763 178.746 176.094 -0.186 0.000 1.048 53 V CA 1.417 63.539 62.300 -0.297 0.000 1.049 53 V CB -0.568 31.210 31.823 -0.074 0.000 0.672 53 V HN 0.458 nan 8.190 nan 0.000 0.457 54 Q N -0.929 118.829 119.800 -0.071 0.000 2.135 54 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 54 Q C 2.114 178.093 176.000 -0.036 0.000 0.981 54 Q CA 2.021 57.830 55.803 0.010 0.000 0.856 54 Q CB -0.375 28.436 28.738 0.123 0.000 0.902 54 Q HN 0.712 nan 8.270 nan 0.000 0.425 55 F N 0.773 120.494 119.950 -0.381 0.000 2.149 55 F HA -0.055 4.472 4.527 0.000 0.000 0.294 55 F C 2.232 177.871 175.800 -0.268 0.000 1.095 55 F CA 1.065 58.735 58.000 -0.550 0.000 1.276 55 F CB -0.113 38.345 39.000 -0.903 0.000 1.023 55 F HN 0.028 nan 8.300 nan 0.000 0.480 56 A N 0.386 122.976 122.820 -0.383 0.000 1.883 56 A HA -0.236 4.084 4.320 0.000 0.000 0.217 56 A C 2.085 179.520 177.584 -0.249 0.000 1.186 56 A CA 2.103 53.907 52.037 -0.389 0.000 0.624 56 A CB -0.955 17.673 19.000 -0.619 0.000 0.822 56 A HN 0.565 nan 8.150 nan 0.000 0.444 57 E N -1.802 118.294 120.200 -0.173 0.000 2.106 57 E HA -0.187 4.163 4.350 0.000 0.000 0.192 57 E C 1.873 178.435 176.600 -0.062 0.000 0.984 57 E CA 1.315 57.667 56.400 -0.080 0.000 0.806 57 E CB -0.309 29.373 29.700 -0.031 0.000 0.750 57 E HN 0.823 nan 8.360 nan 0.000 0.458 58 Y N 1.416 121.610 120.300 -0.175 0.000 2.181 58 Y HA -0.199 4.351 4.550 0.000 0.000 0.288 58 Y C 1.876 177.696 175.900 -0.134 0.000 1.146 58 Y CA 1.354 59.380 58.100 -0.124 0.000 1.164 58 Y CB -0.174 38.219 38.460 -0.112 0.000 0.982 58 Y HN -0.066 nan 8.280 nan 0.000 0.515 59 I N 0.265 120.576 120.570 -0.431 0.000 2.233 59 I HA -0.301 3.869 4.170 0.000 0.000 0.243 59 I C 2.643 178.613 176.117 -0.246 0.000 1.093 59 I CA 1.671 62.739 61.300 -0.388 0.000 1.380 59 I CB -0.523 37.247 38.000 -0.383 0.000 1.067 59 I HN 0.335 nan 8.210 nan 0.000 0.413 60 Q N 1.242 120.932 119.800 -0.184 0.000 2.045 60 Q HA -0.290 4.050 4.340 0.000 0.000 0.206 60 Q C 2.309 178.231 176.000 -0.129 0.000 0.991 60 Q CA 2.453 58.186 55.803 -0.116 0.000 0.851 60 Q CB -0.175 28.522 28.738 -0.068 0.000 0.911 60 Q HN 0.539 nan 8.270 nan 0.000 0.418 61 A N 0.669 123.405 122.820 -0.140 0.000 1.917 61 A HA -0.278 4.042 4.320 0.000 0.000 0.219 61 A C 1.745 179.235 177.584 -0.157 0.000 1.182 61 A CA 2.043 54.009 52.037 -0.119 0.000 0.633 61 A CB -0.876 18.070 19.000 -0.090 0.000 0.819 61 A HN 0.571 nan 8.150 nan 0.000 0.448 62 N N -0.288 118.256 118.700 -0.259 0.000 2.142 62 N HA -0.063 4.677 4.740 0.000 0.000 0.186 62 N C 1.485 176.831 175.510 -0.274 0.000 1.023 62 N CA 1.421 54.300 53.050 -0.283 0.000 0.852 62 N CB -0.170 38.087 38.487 -0.383 0.000 0.998 62 N HN 0.393 nan 8.380 nan 0.000 0.424 63 I N 1.094 121.504 120.570 -0.267 0.000 2.252 63 I HA -0.189 3.981 4.170 0.000 0.000 0.245 63 I C 1.930 178.002 176.117 -0.076 0.000 1.102 63 I CA 1.282 62.456 61.300 -0.208 0.000 1.385 63 I CB -1.211 36.684 38.000 -0.175 0.000 1.064 63 I HN 0.292 nan 8.210 nan 0.000 0.414 64 Q N 0.123 119.881 119.800 -0.071 0.000 2.124 64 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 64 Q C 2.304 178.292 176.000 -0.019 0.000 0.977 64 Q CA 1.200 56.983 55.803 -0.034 0.000 0.850 64 Q CB -0.242 28.472 28.738 -0.039 0.000 0.901 64 Q HN 0.337 nan 8.270 nan 0.000 0.429 65 L N -0.307 120.892 121.223 -0.039 0.000 2.046 65 L HA -0.205 4.135 4.340 0.000 0.000 0.208 65 L C 2.131 178.988 176.870 -0.021 0.000 1.077 65 L CA 1.754 56.572 54.840 -0.037 0.000 0.747 65 L CB -0.650 41.377 42.059 -0.053 0.000 0.896 65 L HN 0.195 nan 8.230 nan 0.000 0.432 66 Y N -0.550 119.672 120.300 -0.129 0.000 2.181 66 Y HA -0.260 4.290 4.550 0.000 0.000 0.288 66 Y C 2.622 178.489 175.900 -0.054 0.000 1.146 66 Y CA 1.901 59.935 58.100 -0.111 0.000 1.164 66 Y CB -0.177 38.182 38.460 -0.168 0.000 0.982 66 Y HN 0.255 nan 8.280 nan 0.000 0.515 67 S N 0.409 116.225 115.700 0.192 0.000 2.359 67 S HA -0.199 4.271 4.470 0.000 0.000 0.224 67 S C 1.891 176.517 174.600 0.043 0.000 1.035 67 S CA 1.495 59.778 58.200 0.138 0.000 1.018 67 S CB -0.397 62.848 63.200 0.075 0.000 0.876 67 S HN 0.394 nan 8.310 nan 0.000 0.448 68 I N 1.465 122.035 120.570 0.001 0.000 2.142 68 I HA -0.130 4.040 4.170 0.000 0.000 0.240 68 I C 2.604 178.689 176.117 -0.053 0.000 1.078 68 I CA 1.343 62.631 61.300 -0.021 0.000 1.343 68 I CB -1.084 36.901 38.000 -0.025 0.000 1.046 68 I HN 0.300 nan 8.210 nan 0.000 0.405 69 R N 0.669 121.108 120.500 -0.102 0.000 2.091 69 R HA -0.215 4.125 4.340 0.000 0.000 0.238 69 R C 1.708 177.902 176.300 -0.177 0.000 1.136 69 R CA 1.713 57.723 56.100 -0.149 0.000 0.959 69 R CB 0.053 30.226 30.300 -0.211 0.000 0.856 69 R HN 0.171 nan 8.270 nan 0.000 0.437 70 E N 0.113 120.177 120.200 -0.227 0.000 2.472 70 E HA -0.008 4.342 4.350 0.000 0.000 0.196 70 E C -0.606 175.996 176.600 0.004 0.000 1.033 70 E CA 0.207 56.502 56.400 -0.175 0.000 0.886 70 E CB 0.228 29.735 29.700 -0.322 0.000 0.944 70 E HN 0.242 nan 8.360 nan 0.000 0.492 71 D N -0.092 120.327 120.400 0.031 0.000 2.697 71 D HA -0.282 4.358 4.640 0.000 0.000 0.235 71 D C -1.369 175.056 176.300 0.207 0.000 1.167 71 D CA 0.766 54.815 54.000 0.082 0.000 0.656 71 D CB -1.086 39.745 40.800 0.051 0.000 1.025 71 D HN 0.255 nan 8.370 nan 0.000 0.419 72 Y N -0.723 119.608 120.300 0.051 0.000 2.641 72 Y HA 0.390 4.940 4.550 0.000 0.000 0.333 72 Y C -1.251 174.725 175.900 0.126 0.000 1.174 72 Y CA -1.076 57.076 58.100 0.087 0.000 1.057 72 Y CB 1.275 39.795 38.460 0.101 0.000 1.322 72 Y HN -0.005 nan 8.280 nan 0.000 0.457 73 E N 4.489 124.544 120.200 -0.243 0.000 2.133 73 E HA 0.436 4.786 4.350 0.000 0.000 0.274 73 E C -1.314 175.211 176.600 -0.126 0.000 0.930 73 E CA -0.574 55.757 56.400 -0.115 0.000 0.770 73 E CB 0.882 30.519 29.700 -0.106 0.000 1.104 73 E HN 0.704 nan 8.360 nan 0.000 0.403 74 L N 3.334 124.539 121.223 -0.029 0.000 2.483 74 L HA 0.049 4.389 4.340 0.000 0.000 0.276 74 L C 0.735 177.570 176.870 -0.058 0.000 1.213 74 L CA -0.017 54.777 54.840 -0.075 0.000 0.843 74 L CB 0.713 42.583 42.059 -0.315 0.000 1.107 74 L HN 0.663 nan 8.230 nan 0.000 0.487 75 S N 2.224 117.912 115.700 -0.021 0.000 2.576 75 S HA 0.131 4.601 4.470 0.000 0.000 0.272 75 S C -1.878 172.718 174.600 -0.007 0.000 1.352 75 S CA -1.052 57.142 58.200 -0.009 0.000 1.021 75 S CB 0.762 63.970 63.200 0.014 0.000 0.887 75 S HN 0.432 nan 8.310 nan 0.000 0.542 76 P HA -0.105 nan 4.420 nan 0.000 0.218 76 P C 1.782 179.106 177.300 0.039 0.000 1.149 76 P CA 0.758 63.914 63.100 0.094 0.000 0.817 76 P CB 0.023 31.831 31.700 0.181 0.000 0.785 77 Q N -0.034 119.795 119.800 0.048 0.000 2.084 77 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 77 Q C 1.993 177.890 176.000 -0.170 0.000 0.978 77 Q CA 2.102 57.849 55.803 -0.092 0.000 0.844 77 Q CB -0.811 27.957 28.738 0.050 0.000 0.898 77 Q HN 0.113 nan 8.270 nan 0.000 0.426 78 A N -0.169 122.597 122.820 -0.091 0.000 1.898 78 A HA -0.096 4.224 4.320 0.000 0.000 0.216 78 A C 2.369 179.897 177.584 -0.094 0.000 1.181 78 A CA 1.484 53.466 52.037 -0.092 0.000 0.620 78 A CB -0.640 18.297 19.000 -0.103 0.000 0.819 78 A HN 0.245 nan 8.150 nan 0.000 0.442 79 V N 0.965 120.819 119.914 -0.100 0.000 2.295 79 V HA -0.242 3.878 4.120 0.000 0.000 0.246 79 V C 3.043 179.127 176.094 -0.017 0.000 1.049 79 V CA 2.399 64.668 62.300 -0.051 0.000 1.024 79 V CB -0.889 30.907 31.823 -0.044 0.000 0.648 79 V HN 0.824 nan 8.190 nan 0.000 0.447 80 S N -0.583 115.017 115.700 -0.167 0.000 2.399 80 S HA -0.202 4.269 4.470 0.000 0.000 0.231 80 S C 2.041 176.538 174.600 -0.172 0.000 1.022 80 S CA 1.820 59.868 58.200 -0.253 0.000 0.983 80 S CB -0.519 62.194 63.200 -0.812 0.000 0.803 80 S HN 0.481 nan 8.310 nan 0.000 0.480 81 S N 0.970 116.578 115.700 -0.154 0.000 2.383 81 S HA 0.098 4.569 4.470 0.000 0.000 0.227 81 S C 1.291 175.899 174.600 0.013 0.000 1.026 81 S CA 1.049 59.205 58.200 -0.074 0.000 0.981 81 S CB -0.582 62.583 63.200 -0.058 0.000 0.818 81 S HN 0.662 nan 8.310 nan 0.000 0.472 82 F N 2.124 122.023 119.950 -0.086 0.000 2.134 82 F HA -0.115 4.412 4.527 0.000 0.000 0.299 82 F C 2.025 177.826 175.800 0.002 0.000 1.097 82 F CA 1.018 58.989 58.000 -0.049 0.000 1.264 82 F CB -0.274 38.673 39.000 -0.088 0.000 1.001 82 F HN -0.050 nan 8.300 nan 0.000 0.479 83 V N 1.153 121.054 119.914 -0.021 0.000 2.358 83 V HA -0.272 3.848 4.120 0.000 0.000 0.246 83 V C 2.608 178.705 176.094 0.006 0.000 1.047 83 V CA 2.211 64.499 62.300 -0.021 0.000 1.035 83 V CB -0.764 31.124 31.823 0.108 0.000 0.658 83 V HN 0.328 nan 8.190 nan 0.000 0.452 84 R N -0.273 120.216 120.500 -0.019 0.000 2.081 84 R HA -0.241 4.099 4.340 0.000 0.000 0.235 84 R C 2.442 178.715 176.300 -0.045 0.000 1.131 84 R CA 2.181 58.269 56.100 -0.020 0.000 0.960 84 R CB -0.259 30.020 30.300 -0.034 0.000 0.856 84 R HN 0.644 nan 8.270 nan 0.000 0.436 85 Q N 0.200 119.950 119.800 -0.083 0.000 2.061 85 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 85 Q C 1.749 177.695 176.000 -0.089 0.000 0.984 85 Q CA 1.764 57.515 55.803 -0.087 0.000 0.846 85 Q CB 0.070 28.748 28.738 -0.099 0.000 0.902 85 Q HN 0.274 nan 8.270 nan 0.000 0.421 86 E N 0.379 120.485 120.200 -0.156 0.000 2.085 86 E HA -0.183 4.167 4.350 0.000 0.000 0.194 86 E C 2.118 178.781 176.600 0.104 0.000 0.994 86 E CA 1.040 57.430 56.400 -0.017 0.000 0.801 86 E CB -0.222 29.480 29.700 0.003 0.000 0.743 86 E HN 0.463 nan 8.360 nan 0.000 0.453 87 L N 0.245 121.512 121.223 0.072 0.000 2.109 87 L HA -0.090 4.250 4.340 0.000 0.000 0.207 87 L C 2.514 179.363 176.870 -0.035 0.000 1.086 87 L CA 0.940 55.768 54.840 -0.019 0.000 0.760 87 L CB -0.458 41.548 42.059 -0.088 0.000 0.910 87 L HN 0.046 nan 8.230 nan 0.000 0.437 88 A N -0.068 122.729 122.820 -0.039 0.000 1.933 88 A HA -0.160 4.160 4.320 0.000 0.000 0.218 88 A C 1.331 178.893 177.584 -0.037 0.000 1.175 88 A CA 0.975 52.982 52.037 -0.051 0.000 0.628 88 A CB -0.394 18.578 19.000 -0.047 0.000 0.814 88 A HN 0.265 nan 8.150 nan 0.000 0.444 89 K N 0.355 120.743 120.400 -0.019 0.000 2.021 89 K HA 0.187 4.507 4.320 0.000 0.000 0.238 89 K C -0.001 176.584 176.600 -0.025 0.000 1.149 89 K CA 0.014 56.291 56.287 -0.016 0.000 1.105 89 K CB -0.224 32.277 32.500 0.000 0.000 1.246 89 K HN 0.402 nan 8.250 nan 0.000 0.307 90 R N -0.524 119.952 120.500 -0.040 0.000 3.989 90 R HA -0.223 4.117 4.340 0.000 0.000 0.335 90 R C 0.391 176.666 176.300 -0.041 0.000 1.223 90 R CA 1.029 57.107 56.100 -0.036 0.000 0.962 90 R CB -2.065 28.216 30.300 -0.032 0.000 1.393 90 R HN 0.710 nan 8.270 nan 0.000 0.554 91 S N -0.857 114.809 115.700 -0.056 0.000 2.686 91 S HA 0.307 4.777 4.470 0.000 0.000 0.270 91 S C 1.165 175.722 174.600 -0.072 0.000 1.194 91 S CA -0.516 57.642 58.200 -0.071 0.000 0.990 91 S CB 1.896 65.032 63.200 -0.107 0.000 1.029 91 S HN 0.348 nan 8.310 nan 0.000 0.560 92 R N 0.346 120.799 120.500 -0.078 0.000 2.082 92 R HA 0.016 4.356 4.340 0.000 0.000 0.234 92 R C 0.816 177.067 176.300 -0.081 0.000 1.136 92 R CA 1.219 57.277 56.100 -0.070 0.000 0.935 92 R CB -0.079 30.180 30.300 -0.068 0.000 0.842 92 R HN 0.696 nan 8.270 nan 0.000 0.430 93 R N 1.075 121.504 120.500 -0.118 0.000 2.363 93 R HA 0.329 4.669 4.340 0.000 0.000 0.297 93 R C -2.536 173.646 176.300 -0.197 0.000 1.208 93 R CA -2.025 53.996 56.100 -0.132 0.000 1.121 93 R CB 1.583 31.806 30.300 -0.128 0.000 1.124 93 R HN 0.117 nan 8.270 nan 0.000 0.561 94 P HA -0.042 nan 4.420 nan 0.000 0.269 94 P C -1.058 176.166 177.300 -0.126 0.000 1.209 94 P CA 0.028 63.051 63.100 -0.127 0.000 0.776 94 P CB 0.381 32.073 31.700 -0.013 0.000 0.876 95 Y N 1.296 121.532 120.300 -0.107 0.000 2.465 95 Y HA 0.074 4.624 4.550 0.000 0.000 0.331 95 Y C 1.282 177.090 175.900 -0.154 0.000 1.102 95 Y CA 0.568 58.566 58.100 -0.170 0.000 1.358 95 Y CB 0.261 38.515 38.460 -0.344 0.000 1.213 95 Y HN 0.283 nan 8.280 nan 0.000 0.525 96 Q N 3.678 123.485 119.800 0.011 0.000 2.771 96 Q HA 0.416 4.756 4.340 0.000 0.000 0.239 96 Q C -1.236 174.686 176.000 -0.130 0.000 1.231 96 Q CA -0.325 55.393 55.803 -0.142 0.000 1.056 96 Q CB 0.633 29.246 28.738 -0.209 0.000 1.284 96 Q HN 0.355 nan 8.270 nan 0.000 0.558 97 V N 1.493 121.337 119.914 -0.117 0.000 2.760 97 V HA 0.404 4.524 4.120 0.000 0.000 0.309 97 V C -0.504 175.520 176.094 -0.117 0.000 1.077 97 V CA -1.069 61.153 62.300 -0.131 0.000 0.910 97 V CB 2.313 34.001 31.823 -0.226 0.000 1.008 97 V HN 0.528 nan 8.190 nan 0.000 0.424 98 N N 2.151 120.774 118.700 -0.128 0.000 2.370 98 N HA 0.819 5.559 4.740 0.000 0.000 0.303 98 N C -0.752 174.699 175.510 -0.098 0.000 1.103 98 N CA -0.332 52.512 53.050 -0.343 0.000 0.848 98 N CB 2.578 40.566 38.487 -0.831 0.000 1.235 98 N HN 0.723 nan 8.380 nan 0.000 0.496 99 V N -1.206 118.752 119.914 0.075 0.000 3.114 99 V HA 0.656 4.776 4.120 0.000 0.000 0.308 99 V C -1.185 175.153 176.094 0.407 0.000 1.168 99 V CA -0.927 61.563 62.300 0.317 0.000 1.015 99 V CB 2.159 34.173 31.823 0.317 0.000 1.050 99 V HN 0.417 nan 8.190 nan 0.000 0.433 100 L N 3.002 124.391 121.223 0.276 0.000 2.362 100 L HA 0.644 4.984 4.340 0.000 0.000 0.275 100 L C -0.921 176.050 176.870 0.168 0.000 0.998 100 L CA -0.546 54.399 54.840 0.175 0.000 0.820 100 L CB 2.057 44.163 42.059 0.078 0.000 1.270 100 L HN 0.601 nan 8.230 nan 0.000 0.415 101 I N 2.335 123.017 120.570 0.188 0.000 2.382 101 I HA 0.392 4.562 4.170 0.000 0.000 0.286 101 I C 0.321 176.544 176.117 0.176 0.000 1.002 101 I CA -0.310 61.108 61.300 0.196 0.000 1.135 101 I CB 1.830 39.971 38.000 0.235 0.000 1.288 101 I HN 0.626 nan 8.210 nan 0.000 0.448 102 G N 4.282 113.155 108.800 0.122 0.000 2.437 102 G HA2 0.678 4.638 3.960 0.000 0.000 0.315 102 G HA3 0.678 4.638 3.960 0.000 0.000 0.315 102 G C -0.422 174.546 174.900 0.113 0.000 1.210 102 G CA -0.476 44.679 45.100 0.092 0.000 0.943 102 G HN 0.741 nan 8.290 nan 0.000 0.471 103 G N 0.158 109.031 108.800 0.120 0.000 2.642 103 G HA2 0.520 4.480 3.960 0.000 0.000 0.293 103 G HA3 0.520 4.480 3.960 0.000 0.000 0.293 103 G C -2.006 172.973 174.900 0.131 0.000 1.341 103 G CA -0.837 44.349 45.100 0.144 0.000 0.916 103 G HN 0.520 nan 8.290 nan 0.000 0.474 104 Y N 1.320 121.664 120.300 0.074 0.000 2.356 104 Y HA 0.365 4.915 4.550 0.000 0.000 0.334 104 Y C 0.678 176.558 175.900 -0.034 0.000 0.958 104 Y CA -0.639 57.472 58.100 0.019 0.000 1.196 104 Y CB 1.705 40.176 38.460 0.017 0.000 1.137 104 Y HN 0.651 nan 8.280 nan 0.000 0.485 105 D N 2.306 122.441 120.400 -0.441 0.000 2.188 105 D HA -0.075 4.565 4.640 0.000 0.000 0.239 105 D C -0.099 176.038 176.300 -0.272 0.000 1.059 105 D CA 1.125 54.970 54.000 -0.260 0.000 0.931 105 D CB 0.225 40.907 40.800 -0.197 0.000 1.011 105 D HN 0.560 nan 8.370 nan 0.000 0.424 106 N N 1.113 119.737 118.700 -0.127 0.000 3.209 106 N HA 0.146 4.887 4.740 0.000 0.000 0.309 106 N C -0.846 174.535 175.510 -0.215 0.000 1.384 106 N CA 0.146 53.145 53.050 -0.084 0.000 1.173 106 N CB 0.656 39.188 38.487 0.076 0.000 1.460 106 N HN 0.245 nan 8.380 nan 0.000 0.534 107 K N 0.671 120.725 120.400 -0.578 0.000 2.542 107 K HA 0.386 4.706 4.320 0.000 0.000 0.259 107 K C -2.871 173.367 176.600 -0.604 0.000 0.932 107 K CA -1.396 54.643 56.287 -0.414 0.000 0.820 107 K CB 3.220 35.603 32.500 -0.196 0.000 1.345 107 K HN -0.009 nan 8.250 nan 0.000 0.432 108 P HA 0.224 nan 4.420 nan 0.000 0.281 108 P C -1.202 176.021 177.300 -0.130 0.000 1.249 108 P CA -0.267 62.745 63.100 -0.147 0.000 0.810 108 P CB 1.163 32.909 31.700 0.076 0.000 1.008 109 E N 0.698 120.832 120.200 -0.110 0.000 2.314 109 E HA 0.519 4.869 4.350 0.000 0.000 0.272 109 E C -1.362 175.107 176.600 -0.219 0.000 0.884 109 E CA -0.900 55.379 56.400 -0.202 0.000 0.753 109 E CB 2.065 31.650 29.700 -0.192 0.000 1.213 109 E HN 0.233 nan 8.360 nan 0.000 0.432 110 L N 3.087 124.086 121.223 -0.373 0.000 2.376 110 L HA 0.471 4.811 4.340 0.000 0.000 0.275 110 L C -2.021 174.591 176.870 -0.431 0.000 0.987 110 L CA -0.466 54.215 54.840 -0.265 0.000 0.828 110 L CB 0.766 42.741 42.059 -0.141 0.000 1.249 110 L HN 0.441 nan 8.230 nan 0.000 0.409 111 Y N 3.046 123.349 120.300 0.005 0.000 2.393 111 Y HA 0.580 5.130 4.550 0.000 0.000 0.341 111 Y C -0.099 175.813 175.900 0.021 0.000 0.988 111 Y CA -0.399 57.706 58.100 0.009 0.000 1.078 111 Y CB 1.859 40.336 38.460 0.028 0.000 1.203 111 Y HN 0.546 nan 8.280 nan 0.000 0.453 112 Q N 3.950 123.844 119.800 0.158 0.000 2.322 112 Q HA 0.704 5.044 4.340 0.000 0.000 0.265 112 Q C -1.634 174.479 176.000 0.189 0.000 0.985 112 Q CA -0.488 55.376 55.803 0.101 0.000 0.849 112 Q CB 1.061 29.773 28.738 -0.044 0.000 1.274 112 Q HN 0.745 nan 8.270 nan 0.000 0.449 113 I N 3.737 124.493 120.570 0.310 0.000 2.512 113 I HA 0.258 4.428 4.170 0.000 0.000 0.287 113 I C -0.769 175.471 176.117 0.206 0.000 1.069 113 I CA -0.998 60.436 61.300 0.223 0.000 1.056 113 I CB 1.827 39.922 38.000 0.158 0.000 1.229 113 I HN 0.675 nan 8.210 nan 0.000 0.429 114 D N 4.300 124.760 120.400 0.100 0.000 2.437 114 D HA 0.087 4.727 4.640 0.000 0.000 0.259 114 D C 0.854 177.107 176.300 -0.078 0.000 1.118 114 D CA -0.514 53.469 54.000 -0.028 0.000 1.017 114 D CB 0.435 41.246 40.800 0.019 0.000 1.120 114 D HN 0.634 nan 8.370 nan 0.000 0.541 115 Y N -1.384 118.822 120.300 -0.157 0.000 2.569 115 Y HA 0.045 4.595 4.550 0.000 0.000 0.293 115 Y C 1.385 177.220 175.900 -0.109 0.000 1.144 115 Y CA 0.671 58.674 58.100 -0.160 0.000 1.321 115 Y CB -0.426 37.944 38.460 -0.151 0.000 0.982 115 Y HN 0.205 nan 8.280 nan 0.000 0.558 116 L N 0.708 121.471 121.223 -0.768 0.000 2.492 116 L HA 0.253 4.593 4.340 0.000 0.000 0.223 116 L C 1.636 178.350 176.870 -0.260 0.000 1.132 116 L CA 0.738 55.238 54.840 -0.567 0.000 0.850 116 L CB -0.443 41.289 42.059 -0.546 0.000 0.966 116 L HN 0.614 nan 8.230 nan 0.000 0.454 117 G N 0.430 109.119 108.800 -0.186 0.000 2.140 117 G HA2 -0.216 3.744 3.960 0.000 0.000 0.211 117 G HA3 -0.216 3.744 3.960 0.000 0.000 0.211 117 G C 0.144 174.999 174.900 -0.074 0.000 1.013 117 G CA -0.002 45.038 45.100 -0.099 0.000 0.705 117 G HN 0.226 nan 8.290 nan 0.000 0.508 118 T N 0.951 115.459 114.554 -0.077 0.000 2.723 118 T HA 0.491 4.841 4.350 0.000 0.000 0.297 118 T C 0.180 174.885 174.700 0.009 0.000 0.925 118 T CA 0.152 62.227 62.100 -0.042 0.000 1.030 118 T CB 1.664 70.503 68.868 -0.048 0.000 0.905 118 T HN 0.444 nan 8.240 nan 0.000 0.502 119 K N 2.849 123.257 120.400 0.013 0.000 2.270 119 K HA 0.724 5.044 4.320 0.000 0.000 0.255 119 K C -1.539 175.097 176.600 0.061 0.000 0.936 119 K CA -0.751 55.567 56.287 0.051 0.000 0.809 119 K CB 1.731 34.249 32.500 0.030 0.000 1.131 119 K HN 0.404 nan 8.250 nan 0.000 0.427 120 V N 2.800 122.772 119.914 0.096 0.000 2.932 120 V HA 0.314 4.434 4.120 0.000 0.000 0.307 120 V C -1.503 174.644 176.094 0.089 0.000 1.147 120 V CA -0.695 61.643 62.300 0.064 0.000 0.951 120 V CB 2.044 33.860 31.823 -0.012 0.000 1.031 120 V HN 0.894 nan 8.190 nan 0.000 0.426 121 E N 5.240 125.461 120.200 0.034 0.000 2.175 121 E HA 0.648 4.998 4.350 0.000 0.000 0.278 121 E C -1.718 174.775 176.600 -0.179 0.000 0.969 121 E CA -0.288 56.029 56.400 -0.139 0.000 0.796 121 E CB 1.490 31.082 29.700 -0.181 0.000 1.104 121 E HN 0.650 nan 8.360 nan 0.000 0.395 122 L N 3.922 125.006 121.223 -0.232 0.000 2.479 122 L HA 0.371 4.711 4.340 0.000 0.000 0.255 122 L C -2.096 174.604 176.870 -0.284 0.000 1.026 122 L CA -2.045 52.635 54.840 -0.266 0.000 0.842 122 L CB 2.109 43.999 42.059 -0.282 0.000 1.444 122 L HN 0.281 nan 8.230 nan 0.000 0.409 123 P HA -0.052 nan 4.420 nan 0.000 0.221 123 P C -1.326 175.834 177.300 -0.235 0.000 1.150 123 P CA 1.172 64.081 63.100 -0.318 0.000 0.800 123 P CB 0.114 31.517 31.700 -0.494 0.000 0.787 124 Y N -4.404 115.745 120.300 -0.251 0.000 2.565 124 Y HA 0.753 5.303 4.550 0.000 0.000 0.330 124 Y C -0.317 175.557 175.900 -0.043 0.000 1.150 124 Y CA -1.696 56.296 58.100 -0.181 0.000 1.055 124 Y CB 0.536 38.845 38.460 -0.252 0.000 1.337 124 Y HN -0.136 nan 8.280 nan 0.000 0.457 125 G N 0.202 109.019 108.800 0.030 0.000 2.695 125 G HA2 0.927 4.887 3.960 0.000 0.000 0.290 125 G HA3 0.927 4.887 3.960 0.000 0.000 0.290 125 G C -1.968 172.832 174.900 -0.167 0.000 1.410 125 G CA -0.644 44.466 45.100 0.017 0.000 0.844 125 G HN 1.456 nan 8.290 nan 0.000 0.478 126 A N 0.062 122.763 122.820 -0.198 0.000 2.605 126 A HA 0.754 5.074 4.320 0.000 0.000 0.294 126 A C -1.683 175.790 177.584 -0.185 0.000 1.062 126 A CA -0.686 51.203 52.037 -0.246 0.000 0.682 126 A CB 1.495 20.276 19.000 -0.365 0.000 1.278 126 A HN 0.754 nan 8.150 nan 0.000 0.410 127 H N 0.035 119.108 119.070 0.005 0.000 2.569 127 H HA 0.743 5.299 4.556 0.000 0.000 0.357 127 H C 0.826 176.152 175.328 -0.002 0.000 1.153 127 H CA 0.634 56.698 56.048 0.026 0.000 1.193 127 H CB 1.716 31.496 29.762 0.030 0.000 1.602 127 H HN 1.959 nan 8.280 nan 0.000 0.523 128 G N 0.990 109.865 108.800 0.125 0.000 2.568 128 G HA2 -0.299 3.661 3.960 0.000 0.000 0.222 128 G HA3 -0.299 3.661 3.960 0.000 0.000 0.222 128 G C 0.069 174.988 174.900 0.031 0.000 1.321 128 G CA 0.162 45.233 45.100 -0.049 0.000 0.893 128 G HN 0.531 nan 8.290 nan 0.000 0.569 129 Y N 1.359 121.802 120.300 0.238 0.000 2.439 129 Y HA 0.069 4.619 4.550 0.000 0.000 0.292 129 Y C 3.275 179.383 175.900 0.348 0.000 1.130 129 Y CA 1.652 59.953 58.100 0.334 0.000 1.254 129 Y CB -0.461 38.119 38.460 0.200 0.000 1.000 129 Y HN 0.433 nan 8.280 nan 0.000 0.554 130 S N -0.073 115.831 115.700 0.341 0.000 2.380 130 S HA -0.261 4.209 4.470 0.000 0.000 0.229 130 S C 2.510 177.206 174.600 0.159 0.000 1.043 130 S CA 1.396 59.740 58.200 0.239 0.000 1.038 130 S CB -1.141 62.069 63.200 0.017 0.000 0.872 130 S HN 0.655 nan 8.310 nan 0.000 0.456 131 G N 0.494 109.314 108.800 0.033 0.000 2.485 131 G HA2 -0.214 3.746 3.960 0.000 0.000 0.221 131 G HA3 -0.214 3.746 3.960 0.000 0.000 0.221 131 G C 1.017 175.941 174.900 0.040 0.000 1.115 131 G CA 0.652 45.655 45.100 -0.162 0.000 0.751 131 G HN 0.513 nan 8.290 nan 0.000 0.567 132 F N -0.924 119.072 119.950 0.077 0.000 2.451 132 F HA 0.128 4.655 4.527 0.000 0.000 0.299 132 F C 1.961 177.635 175.800 -0.210 0.000 1.101 132 F CA 0.724 58.679 58.000 -0.076 0.000 1.436 132 F CB 0.063 38.923 39.000 -0.232 0.000 1.074 132 F HN 0.188 nan 8.300 nan 0.000 0.553 133 Y N -2.048 118.377 120.300 0.209 0.000 2.607 133 Y HA -0.004 4.546 4.550 0.000 0.000 0.276 133 Y C 2.583 178.510 175.900 0.043 0.000 1.117 133 Y CA 0.836 59.010 58.100 0.123 0.000 1.273 133 Y CB -0.971 37.545 38.460 0.093 0.000 1.282 133 Y HN -0.056 nan 8.280 nan 0.000 0.514 134 T N -2.049 112.571 114.554 0.110 0.000 2.985 134 T HA -0.097 4.253 4.350 0.000 0.000 0.266 134 T C 1.601 176.240 174.700 -0.100 0.000 1.076 134 T CA 0.859 62.921 62.100 -0.064 0.000 1.135 134 T CB -0.685 68.063 68.868 -0.200 0.000 0.890 134 T HN 0.050 nan 8.240 nan 0.000 0.480 135 F N 3.107 123.105 119.950 0.080 0.000 2.102 135 F HA -0.016 4.511 4.527 0.000 0.000 0.298 135 F C 3.095 178.966 175.800 0.117 0.000 1.105 135 F CA 1.255 59.324 58.000 0.114 0.000 1.239 135 F CB -0.841 38.183 39.000 0.039 0.000 0.991 135 F HN 0.361 nan 8.300 nan 0.000 0.474 136 S N -0.172 115.690 115.700 0.270 0.000 2.406 136 S HA -0.120 4.350 4.470 0.000 0.000 0.228 136 S C 2.122 176.838 174.600 0.193 0.000 1.020 136 S CA 0.645 58.965 58.200 0.200 0.000 0.965 136 S CB -0.960 62.330 63.200 0.150 0.000 0.798 136 S HN 0.388 nan 8.310 nan 0.000 0.488 137 L N 0.911 122.230 121.223 0.160 0.000 1.970 137 L HA -0.063 4.277 4.340 0.000 0.000 0.212 137 L C 2.546 179.510 176.870 0.157 0.000 1.071 137 L CA 1.712 56.645 54.840 0.155 0.000 0.751 137 L CB -0.454 41.627 42.059 0.037 0.000 0.889 137 L HN 0.357 nan 8.230 nan 0.000 0.432 138 L N -0.898 120.297 121.223 -0.045 0.000 2.201 138 L HA -0.226 4.114 4.340 0.000 0.000 0.212 138 L C 1.979 178.782 176.870 -0.112 0.000 1.105 138 L CA 0.785 55.452 54.840 -0.287 0.000 0.775 138 L CB -0.700 40.740 42.059 -1.032 0.000 0.913 138 L HN 0.276 nan 8.230 nan 0.000 0.440 139 D N -1.129 119.340 120.400 0.115 0.000 2.265 139 D HA -0.194 4.446 4.640 0.000 0.000 0.208 139 D C 1.938 178.397 176.300 0.264 0.000 0.977 139 D CA 1.066 55.221 54.000 0.260 0.000 0.871 139 D CB 0.107 41.054 40.800 0.244 0.000 0.925 139 D HN 0.350 nan 8.370 nan 0.000 0.485 140 H N -0.800 118.350 119.070 0.133 0.000 2.355 140 H HA 0.086 4.642 4.556 0.000 0.000 0.312 140 H C 0.773 176.112 175.328 0.019 0.000 1.051 140 H CA 1.269 57.365 56.048 0.081 0.000 1.389 140 H CB -0.203 29.632 29.762 0.121 0.000 1.455 140 H HN 0.094 nan 8.280 nan 0.000 0.575 141 H N -1.142 117.918 119.070 -0.016 0.000 2.592 141 H HA 0.130 4.686 4.556 0.000 0.000 0.291 141 H C -0.827 174.487 175.328 -0.023 0.000 1.052 141 H CA -0.024 55.963 56.048 -0.103 0.000 1.175 141 H CB -0.714 28.992 29.762 -0.093 0.000 1.378 141 H HN 0.251 nan 8.280 nan 0.000 0.576 142 Y N 1.107 121.400 120.300 -0.011 0.000 2.377 142 Y HA 0.526 5.076 4.550 0.000 0.000 0.339 142 Y C -0.726 175.192 175.900 0.029 0.000 1.011 142 Y CA -1.244 56.840 58.100 -0.028 0.000 1.093 142 Y CB 0.842 39.219 38.460 -0.137 0.000 1.201 142 Y HN -0.087 nan 8.280 nan 0.000 0.455 143 R N 6.144 126.116 120.500 -0.880 0.000 2.628 143 R HA 0.300 4.640 4.340 0.000 0.000 0.288 143 R C -2.357 173.420 176.300 -0.873 0.000 0.980 143 R CA -2.437 53.289 56.100 -0.622 0.000 0.891 143 R CB 1.460 31.584 30.300 -0.293 0.000 1.188 143 R HN 0.471 nan 8.270 nan 0.000 0.450 144 P HA -0.145 nan 4.420 nan 0.000 0.215 144 P C 0.420 177.658 177.300 -0.103 0.000 1.153 144 P CA 1.262 64.276 63.100 -0.144 0.000 0.853 144 P CB 0.233 31.939 31.700 0.010 0.000 0.788 145 D N -1.805 118.532 120.400 -0.105 0.000 2.323 145 D HA -0.008 4.632 4.640 0.000 0.000 0.239 145 D C 0.560 176.820 176.300 -0.067 0.000 1.129 145 D CA 0.024 53.988 54.000 -0.059 0.000 0.865 145 D CB -1.076 39.699 40.800 -0.043 0.000 0.913 145 D HN 0.165 nan 8.370 nan 0.000 0.517 146 M N 0.837 120.370 119.600 -0.112 0.000 2.245 146 M HA 0.102 4.582 4.480 0.000 0.000 0.330 146 M C 1.006 177.290 176.300 -0.025 0.000 1.098 146 M CA 0.105 55.355 55.300 -0.083 0.000 1.172 146 M CB 0.802 33.328 32.600 -0.124 0.000 1.467 146 M HN 0.043 nan 8.290 nan 0.000 0.454 147 T N -1.710 112.837 114.554 -0.012 0.000 2.816 147 T HA 0.184 4.534 4.350 0.000 0.000 0.282 147 T C 0.987 175.701 174.700 0.023 0.000 0.993 147 T CA -0.704 61.400 62.100 0.008 0.000 0.994 147 T CB 0.948 69.818 68.868 0.004 0.000 1.025 147 T HN 0.671 nan 8.240 nan 0.000 0.529 148 T N 0.371 114.944 114.554 0.031 0.000 2.746 148 T HA -0.094 4.256 4.350 0.000 0.000 0.267 148 T C 1.813 176.540 174.700 0.044 0.000 1.039 148 T CA 1.800 63.926 62.100 0.043 0.000 1.142 148 T CB -0.481 68.409 68.868 0.037 0.000 0.866 148 T HN 0.849 nan 8.240 nan 0.000 0.444 149 E N 1.431 121.650 120.200 0.033 0.000 2.110 149 E HA -0.140 4.211 4.350 0.000 0.000 0.193 149 E C 2.065 178.685 176.600 0.033 0.000 0.988 149 E CA 1.429 57.849 56.400 0.033 0.000 0.804 149 E CB -0.163 29.549 29.700 0.018 0.000 0.745 149 E HN 0.572 nan 8.360 nan 0.000 0.458 150 E N -0.618 119.596 120.200 0.022 0.000 2.106 150 E HA -0.109 4.241 4.350 0.000 0.000 0.192 150 E C 2.099 178.720 176.600 0.035 0.000 0.984 150 E CA 0.841 57.250 56.400 0.016 0.000 0.806 150 E CB -0.324 29.372 29.700 -0.007 0.000 0.750 150 E HN 0.445 nan 8.360 nan 0.000 0.458 151 G N 1.694 110.524 108.800 0.050 0.000 2.446 151 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 151 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 151 G C 1.607 176.561 174.900 0.090 0.000 1.168 151 G CA 0.501 45.648 45.100 0.077 0.000 0.771 151 G HN 0.090 nan 8.290 nan 0.000 0.551 152 L N 0.486 121.771 121.223 0.105 0.000 2.127 152 L HA -0.077 4.263 4.340 0.000 0.000 0.211 152 L C 2.344 179.328 176.870 0.189 0.000 1.089 152 L CA 1.074 56.024 54.840 0.184 0.000 0.757 152 L CB -0.312 41.865 42.059 0.197 0.000 0.899 152 L HN 0.120 nan 8.230 nan 0.000 0.434 153 D N -0.309 120.146 120.400 0.092 0.000 2.149 153 D HA -0.121 4.519 4.640 0.000 0.000 0.201 153 D C 2.104 178.429 176.300 0.043 0.000 0.972 153 D CA 0.746 54.773 54.000 0.045 0.000 0.835 153 D CB -0.003 40.806 40.800 0.014 0.000 0.966 153 D HN 0.103 nan 8.370 nan 0.000 0.476 154 L N 0.571 121.822 121.223 0.047 0.000 2.131 154 L HA -0.058 4.282 4.340 0.000 0.000 0.210 154 L C 2.136 179.020 176.870 0.024 0.000 1.092 154 L CA 1.153 56.006 54.840 0.021 0.000 0.759 154 L CB -0.431 41.657 42.059 0.048 0.000 0.903 154 L HN 0.035 nan 8.230 nan 0.000 0.435 155 L N -1.091 120.184 121.223 0.085 0.000 2.072 155 L HA -0.200 4.140 4.340 0.000 0.000 0.205 155 L C 2.551 179.544 176.870 0.205 0.000 1.079 155 L CA 1.140 56.042 54.840 0.103 0.000 0.752 155 L CB -0.422 41.689 42.059 0.087 0.000 0.906 155 L HN 0.241 nan 8.230 nan 0.000 0.436 156 K N 0.104 120.692 120.400 0.313 0.000 2.113 156 K HA -0.256 4.064 4.320 0.000 0.000 0.208 156 K C 2.132 178.781 176.600 0.081 0.000 1.047 156 K CA 1.441 57.862 56.287 0.224 0.000 0.928 156 K CB -0.048 32.436 32.500 -0.026 0.000 0.716 156 K HN 0.067 nan 8.250 nan 0.000 0.446 157 L N 0.921 122.156 121.223 0.019 0.000 2.056 157 L HA -0.190 4.150 4.340 0.000 0.000 0.207 157 L C 2.230 179.077 176.870 -0.038 0.000 1.078 157 L CA 1.548 56.357 54.840 -0.053 0.000 0.749 157 L CB -0.633 41.338 42.059 -0.147 0.000 0.901 157 L HN 0.318 nan 8.230 nan 0.000 0.433 158 C N -2.174 117.114 119.300 -0.019 0.000 2.453 158 C HA -0.105 4.355 4.460 0.000 0.000 0.277 158 C C 2.720 177.720 174.990 0.017 0.000 1.262 158 C CA 0.760 59.765 59.018 -0.022 0.000 1.718 158 C CB -0.713 26.999 27.740 -0.047 0.000 2.031 158 C HN 0.411 nan 8.230 nan 0.000 0.480 159 V N 0.781 120.743 119.914 0.081 0.000 2.392 159 V HA -0.285 3.835 4.120 0.000 0.000 0.249 159 V C 2.458 178.649 176.094 0.163 0.000 1.059 159 V CA 1.928 64.326 62.300 0.164 0.000 1.051 159 V CB -0.865 31.131 31.823 0.288 0.000 0.658 159 V HN 0.637 nan 8.190 nan 0.000 0.455 160 Q N -0.398 119.456 119.800 0.089 0.000 2.084 160 Q HA -0.264 4.076 4.340 0.000 0.000 0.202 160 Q C 2.345 178.352 176.000 0.012 0.000 0.978 160 Q CA 1.768 57.596 55.803 0.042 0.000 0.844 160 Q CB -0.225 28.517 28.738 0.006 0.000 0.898 160 Q HN 0.620 nan 8.270 nan 0.000 0.426 161 E N 1.252 121.446 120.200 -0.010 0.000 2.085 161 E HA -0.168 4.182 4.350 0.000 0.000 0.194 161 E C 1.786 178.306 176.600 -0.134 0.000 0.994 161 E CA 1.180 57.546 56.400 -0.056 0.000 0.801 161 E CB -0.272 29.407 29.700 -0.036 0.000 0.743 161 E HN 0.309 nan 8.360 nan 0.000 0.453 162 L N 0.156 121.335 121.223 -0.073 0.000 2.083 162 L HA -0.122 4.218 4.340 0.000 0.000 0.209 162 L C 2.364 179.310 176.870 0.127 0.000 1.083 162 L CA 1.546 56.353 54.840 -0.054 0.000 0.752 162 L CB -0.406 41.663 42.059 0.016 0.000 0.899 162 L HN 0.186 nan 8.230 nan 0.000 0.433 163 E N -0.258 120.036 120.200 0.157 0.000 2.347 163 E HA -0.194 4.156 4.350 0.000 0.000 0.196 163 E C 1.995 178.574 176.600 -0.034 0.000 1.008 163 E CA 0.531 56.949 56.400 0.031 0.000 0.852 163 E CB 0.197 29.871 29.700 -0.043 0.000 0.783 163 E HN 0.343 nan 8.360 nan 0.000 0.505 164 K N 0.391 120.763 120.400 -0.047 0.000 2.099 164 K HA 0.012 4.332 4.320 0.000 0.000 0.203 164 K C 1.915 178.468 176.600 -0.078 0.000 1.047 164 K CA 0.461 56.713 56.287 -0.058 0.000 0.963 164 K CB 0.406 32.877 32.500 -0.049 0.000 0.759 164 K HN -0.106 nan 8.250 nan 0.000 0.451 165 R N -0.183 120.219 120.500 -0.163 0.000 2.206 165 R HA 0.200 4.540 4.340 0.000 0.000 0.198 165 R C 0.748 176.947 176.300 -0.169 0.000 0.986 165 R CA 0.138 56.123 56.100 -0.191 0.000 1.029 165 R CB 0.053 30.172 30.300 -0.303 0.000 0.966 165 R HN 0.228 nan 8.270 nan 0.000 0.487 166 M N 1.784 121.262 119.600 -0.203 0.000 2.245 166 M HA 0.088 4.568 4.480 0.000 0.000 0.344 166 M C -1.221 175.107 176.300 0.047 0.000 1.170 166 M CA -1.227 54.069 55.300 -0.006 0.000 1.135 166 M CB 0.117 32.776 32.600 0.099 0.000 1.574 166 M HN -0.218 nan 8.290 nan 0.000 0.452 167 P HA -0.008 nan 4.420 nan 0.000 0.215 167 P C 0.349 177.679 177.300 0.049 0.000 1.157 167 P CA 1.168 64.290 63.100 0.036 0.000 0.863 167 P CB 0.206 31.914 31.700 0.013 0.000 0.787 168 M N -0.459 119.197 119.600 0.093 0.000 2.283 168 M HA 0.148 4.628 4.480 0.000 0.000 0.314 168 M C 0.083 176.442 176.300 0.097 0.000 1.153 168 M CA -0.298 55.062 55.300 0.100 0.000 1.084 168 M CB 0.331 33.013 32.600 0.138 0.000 1.468 168 M HN -0.182 nan 8.290 nan 0.000 0.474 169 D N 2.049 122.471 120.400 0.036 0.000 2.456 169 D HA 0.184 4.824 4.640 0.000 0.000 0.219 169 D C 0.166 176.453 176.300 -0.021 0.000 1.126 169 D CA -0.415 53.541 54.000 -0.074 0.000 0.890 169 D CB 0.101 40.856 40.800 -0.074 0.000 1.025 169 D HN 0.438 nan 8.370 nan 0.000 0.511 170 F N 1.700 121.658 119.950 0.015 0.000 2.811 170 F HA 0.272 4.799 4.527 0.000 0.000 0.301 170 F C 0.977 176.785 175.800 0.013 0.000 1.151 170 F CA -0.665 57.346 58.000 0.018 0.000 1.412 170 F CB -0.126 38.888 39.000 0.022 0.000 1.113 170 F HN 0.021 nan 8.300 nan 0.000 0.579 171 K N 1.109 121.401 120.400 -0.181 0.000 3.071 171 K HA -0.145 4.175 4.320 0.000 0.000 0.265 171 K C 0.797 177.382 176.600 -0.026 0.000 1.060 171 K CA 0.748 56.974 56.287 -0.101 0.000 0.767 171 K CB -2.122 30.379 32.500 0.001 0.000 1.241 171 K HN 1.106 nan 8.250 nan 0.000 0.486 172 G N -1.814 106.919 108.800 -0.112 0.000 2.796 172 G HA2 -0.194 3.766 3.960 0.000 0.000 0.226 172 G HA3 -0.194 3.766 3.960 0.000 0.000 0.226 172 G C -0.048 175.052 174.900 0.333 0.000 1.381 172 G CA 0.210 45.401 45.100 0.152 0.000 0.867 172 G HN 1.136 nan 8.290 nan 0.000 0.552 173 V N -2.616 117.430 119.914 0.220 0.000 3.155 173 V HA 0.893 5.013 4.120 0.000 0.000 0.313 173 V C 0.311 176.394 176.094 -0.018 0.000 1.162 173 V CA -1.341 61.002 62.300 0.072 0.000 1.048 173 V CB 2.095 33.895 31.823 -0.039 0.000 1.092 173 V HN 1.116 nan 8.190 nan 0.000 0.447 174 I N 1.334 121.857 120.570 -0.080 0.000 2.406 174 I HA 0.575 4.745 4.170 0.000 0.000 0.290 174 I C -0.855 175.160 176.117 -0.169 0.000 0.999 174 I CA -0.861 60.385 61.300 -0.090 0.000 1.124 174 I CB 2.063 40.029 38.000 -0.056 0.000 1.289 174 I HN 0.471 nan 8.210 nan 0.000 0.441 175 V N 6.778 126.569 119.914 -0.206 0.000 2.547 175 V HA 0.502 4.622 4.120 0.000 0.000 0.299 175 V C -0.170 175.855 176.094 -0.115 0.000 1.040 175 V CA -0.708 61.449 62.300 -0.239 0.000 0.913 175 V CB 1.884 33.452 31.823 -0.424 0.000 0.992 175 V HN 0.650 nan 8.190 nan 0.000 0.449 176 K N 4.405 124.751 120.400 -0.090 0.000 2.469 176 K HA 0.699 5.019 4.320 0.000 0.000 0.254 176 K C -1.513 175.074 176.600 -0.022 0.000 0.939 176 K CA -0.703 55.558 56.287 -0.043 0.000 0.812 176 K CB 2.920 35.398 32.500 -0.037 0.000 1.301 176 K HN 0.476 nan 8.250 nan 0.000 0.433 177 I N 2.060 122.629 120.570 -0.002 0.000 2.474 177 I HA 0.374 4.544 4.170 0.000 0.000 0.294 177 I C -0.659 175.476 176.117 0.030 0.000 1.005 177 I CA -1.293 60.017 61.300 0.017 0.000 1.113 177 I CB 2.003 40.015 38.000 0.020 0.000 1.289 177 I HN 0.164 nan 8.210 nan 0.000 0.436 178 V N 4.994 124.942 119.914 0.058 0.000 2.409 178 V HA 0.480 4.600 4.120 0.000 0.000 0.291 178 V C -0.804 175.366 176.094 0.127 0.000 1.020 178 V CA -0.338 62.019 62.300 0.094 0.000 0.848 178 V CB 1.623 33.518 31.823 0.121 0.000 0.990 178 V HN 0.947 nan 8.190 nan 0.000 0.430 179 D N 2.583 123.021 120.400 0.063 0.000 2.759 179 D HA 0.247 4.887 4.640 0.000 0.000 0.321 179 D C 0.788 176.775 176.300 -0.522 0.000 1.267 179 D CA -0.579 53.322 54.000 -0.166 0.000 0.933 179 D CB 0.846 41.550 40.800 -0.159 0.000 1.431 179 D HN 0.371 nan 8.370 nan 0.000 0.504 180 K N -0.743 118.872 120.400 -1.308 0.000 2.304 180 K HA -0.158 4.162 4.320 0.000 0.000 0.204 180 K C -0.325 176.120 176.600 -0.258 0.000 1.044 180 K CA 1.180 56.864 56.287 -1.006 0.000 0.932 180 K CB -0.515 31.532 32.500 -0.754 0.000 0.735 180 K HN 0.396 nan 8.250 nan 0.000 0.468 184 I N 1.183 121.724 120.570 -0.047 0.000 2.433 184 I HA 0.641 4.811 4.170 0.000 0.000 0.292 184 I C 0.079 176.184 176.117 -0.020 0.000 1.001 184 I CA -0.798 60.491 61.300 -0.018 0.000 1.119 184 I CB 2.199 40.188 38.000 -0.019 0.000 1.289 184 I HN 0.732 nan 8.210 nan 0.000 0.438 185 R N 4.336 124.830 120.500 -0.009 0.000 2.740 185 R HA 0.581 4.921 4.340 0.000 0.000 0.273 185 R C -1.390 174.907 176.300 -0.005 0.000 0.998 185 R CA -1.013 55.083 56.100 -0.008 0.000 0.900 185 R CB 1.823 32.119 30.300 -0.006 0.000 1.223 185 R HN 0.568 nan 8.270 nan 0.000 0.466 186 Q N 1.779 121.577 119.800 -0.003 0.000 2.307 186 Q HA 0.301 4.641 4.340 0.000 0.000 0.262 186 Q C -0.986 175.022 176.000 0.013 0.000 0.961 186 Q CA -0.882 54.919 55.803 -0.003 0.000 0.882 186 Q CB 2.011 30.746 28.738 -0.005 0.000 1.264 186 Q HN 0.568 nan 8.270 nan 0.000 0.446 187 V N 5.643 125.570 119.914 0.020 0.000 2.242 187 V HA -0.040 4.080 4.120 0.000 0.000 0.242 187 V C 0.645 176.784 176.094 0.076 0.000 1.240 187 V CA 0.110 62.446 62.300 0.060 0.000 1.211 187 V CB -0.296 31.588 31.823 0.102 0.000 1.338 187 V HN 0.887 nan 8.190 nan 0.000 0.499 188 D N 2.528 122.961 120.400 0.055 0.000 2.384 188 D HA -0.158 4.482 4.640 0.000 0.000 0.222 188 D C 0.530 176.875 176.300 0.074 0.000 0.976 188 D CA 0.661 54.693 54.000 0.054 0.000 0.915 188 D CB -0.011 40.809 40.800 0.034 0.000 0.896 188 D HN 0.679 nan 8.370 nan 0.000 0.523 189 D N -0.880 119.576 120.400 0.093 0.000 2.434 189 D HA 0.112 4.752 4.640 0.000 0.000 0.275 189 D C -0.605 175.776 176.300 0.135 0.000 1.172 189 D CA -0.849 53.202 54.000 0.085 0.000 0.916 189 D CB -0.124 40.700 40.800 0.041 0.000 1.041 189 D HN 0.120 nan 8.370 nan 0.000 0.501 190 F N 0.822 120.774 119.950 0.003 0.000 2.880 190 F HA 0.102 4.629 4.527 0.000 0.000 0.346 190 F C 1.467 177.271 175.800 0.005 0.000 1.054 190 F CA -0.013 57.990 58.000 0.005 0.000 1.151 190 F CB 0.723 39.728 39.000 0.010 0.000 1.066 190 F HN -0.049 nan 8.300 nan 0.000 0.566 191 Q N 1.371 121.257 119.800 0.143 0.000 2.561 191 Q HA 0.255 4.595 4.340 0.000 0.000 0.217 191 Q C 0.221 176.211 176.000 -0.017 0.000 0.980 191 Q CA 0.903 56.752 55.803 0.077 0.000 0.927 191 Q CB -0.011 28.762 28.738 0.058 0.000 0.980 191 Q HN 0.288 nan 8.270 nan 0.000 0.525 192 A N -0.374 122.393 122.820 -0.088 0.000 2.012 192 A HA 0.086 4.406 4.320 0.000 0.000 0.237 192 A C -0.706 176.784 177.584 -0.156 0.000 1.940 192 A CA -0.664 51.301 52.037 -0.119 0.000 1.903 192 A CB -0.367 18.595 19.000 -0.064 0.000 0.745 192 A HN 0.142 nan 8.150 nan 0.000 0.926 193 Q N 0.000 119.627 119.800 -0.289 0.000 2.315 193 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 193 Q CA 0.000 55.645 55.803 -0.263 0.000 1.022 193 Q CB 0.000 28.518 28.738 -0.367 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481