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_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 0.000 176.357 176.300 0.095 0.000 1.140 -1 M CA 0.000 55.361 55.300 0.102 0.000 0.988 -1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 I N 1.184 121.674 120.570 -0.133 0.000 2.342 2 I HA 0.284 4.454 4.170 0.000 0.000 0.291 2 I C -0.232 175.797 176.117 -0.146 0.000 1.010 2 I CA -0.241 60.935 61.300 -0.207 0.000 1.308 2 I CB 0.756 38.463 38.000 -0.488 0.000 1.400 2 I HN 0.200 nan 8.210 nan 0.000 0.488 3 I N 8.078 128.592 120.570 -0.093 0.000 2.476 3 I HA 0.399 4.569 4.170 0.000 0.000 0.281 3 I C -0.594 175.467 176.117 -0.092 0.000 1.040 3 I CA -0.323 60.938 61.300 -0.065 0.000 1.094 3 I CB 1.034 39.056 38.000 0.036 0.000 1.219 3 I HN 0.361 nan 8.210 nan 0.000 0.450 4 L N 4.896 126.047 121.223 -0.119 0.000 2.354 4 L HA 0.928 5.268 4.340 0.000 0.000 0.269 4 L C 0.247 177.059 176.870 -0.097 0.000 1.005 4 L CA -0.673 54.089 54.840 -0.130 0.000 0.819 4 L CB 2.607 44.578 42.059 -0.146 0.000 1.311 4 L HN 0.625 nan 8.230 nan 0.000 0.423 5 G N 2.063 110.816 108.800 -0.080 0.000 2.731 5 G HA2 0.678 4.638 3.960 0.000 0.000 0.298 5 G HA3 0.678 4.638 3.960 0.000 0.000 0.298 5 G C -1.983 172.914 174.900 -0.005 0.000 1.424 5 G CA -0.314 44.762 45.100 -0.041 0.000 1.029 5 G HN 0.543 nan 8.290 nan 0.000 0.518 6 I N 1.406 121.988 120.570 0.020 0.000 2.571 6 I HA 0.614 4.784 4.170 0.000 0.000 0.289 6 I C -0.562 175.614 176.117 0.098 0.000 1.115 6 I CA -1.138 60.207 61.300 0.075 0.000 1.045 6 I CB 1.838 39.890 38.000 0.086 0.000 1.238 6 I HN 0.546 nan 8.210 nan 0.000 0.424 7 R N 7.898 128.468 120.500 0.117 0.000 2.229 7 R HA 0.636 4.976 4.340 0.000 0.000 0.332 7 R C -0.969 175.481 176.300 0.250 0.000 0.989 7 R CA -0.482 55.694 56.100 0.128 0.000 0.842 7 R CB 1.197 31.526 30.300 0.048 0.000 1.119 7 R HN 0.567 nan 8.270 nan 0.000 0.456 8 V N 1.434 121.463 119.914 0.193 0.000 3.602 8 V HA 0.383 4.503 4.120 0.000 0.000 0.285 8 V C 0.012 176.174 176.094 0.114 0.000 1.187 8 V CA -0.990 61.411 62.300 0.170 0.000 0.940 8 V CB 0.407 32.298 31.823 0.113 0.000 1.250 8 V HN 0.755 nan 8.190 nan 0.000 0.455 9 Q N 0.652 120.493 119.800 0.068 0.000 2.339 9 Q HA 0.070 4.410 4.340 0.000 0.000 0.308 9 Q C 0.818 176.870 176.000 0.087 0.000 1.097 9 Q CA 1.276 57.113 55.803 0.057 0.000 1.007 9 Q CB -0.502 28.256 28.738 0.033 0.000 1.051 9 Q HN 0.742 nan 8.270 nan 0.000 0.381 10 K N 1.305 121.669 120.400 -0.061 0.000 6.552 10 K HA -0.369 3.951 4.320 0.000 0.000 0.431 10 K C 0.278 176.825 176.600 -0.089 0.000 0.629 10 K CA 2.343 58.591 56.287 -0.066 0.000 1.394 10 K CB -1.605 30.846 32.500 -0.081 0.000 0.877 10 K HN 0.821 nan 8.250 nan 0.000 0.885 11 S N 0.165 115.975 115.700 0.184 0.000 2.718 11 S HA 0.632 5.102 4.470 0.000 0.000 0.300 11 S C -0.312 174.368 174.600 0.134 0.000 1.117 11 S CA -1.036 57.273 58.200 0.182 0.000 1.002 11 S CB 2.385 65.649 63.200 0.107 0.000 1.092 11 S HN 0.151 nan 8.310 nan 0.000 0.542 12 V N 1.416 121.401 119.914 0.119 0.000 2.540 12 V HA 0.536 4.656 4.120 0.000 0.000 0.302 12 V C -0.721 175.408 176.094 0.058 0.000 1.035 12 V CA -0.659 61.688 62.300 0.080 0.000 0.873 12 V CB 1.162 33.025 31.823 0.066 0.000 0.992 12 V HN 0.865 nan 8.190 nan 0.000 0.428 13 I N 5.276 125.870 120.570 0.041 0.000 2.406 13 I HA 0.510 4.680 4.170 0.000 0.000 0.290 13 I C -0.664 175.441 176.117 -0.021 0.000 0.999 13 I CA -0.338 60.968 61.300 0.010 0.000 1.124 13 I CB 1.687 39.694 38.000 0.012 0.000 1.289 13 I HN 0.316 nan 8.210 nan 0.000 0.441 14 L N 5.735 126.931 121.223 -0.044 0.000 2.346 14 L HA 0.849 5.189 4.340 0.000 0.000 0.276 14 L C -0.209 176.589 176.870 -0.121 0.000 1.006 14 L CA -0.696 54.103 54.840 -0.068 0.000 0.817 14 L CB 1.900 43.930 42.059 -0.048 0.000 1.272 14 L HN 0.688 nan 8.230 nan 0.000 0.421 15 A N 2.114 124.846 122.820 -0.145 0.000 2.356 15 A HA 0.840 5.160 4.320 0.000 0.000 0.310 15 A C -0.749 176.737 177.584 -0.164 0.000 1.075 15 A CA -0.427 51.492 52.037 -0.197 0.000 0.746 15 A CB 1.533 20.384 19.000 -0.249 0.000 1.221 15 A HN 0.594 nan 8.150 nan 0.000 0.443 16 S N 1.164 116.773 115.700 -0.153 0.000 2.614 16 S HA 0.546 5.016 4.470 0.000 0.000 0.288 16 S C 0.046 174.592 174.600 -0.090 0.000 1.137 16 S CA -0.508 57.610 58.200 -0.137 0.000 0.992 16 S CB 1.588 64.692 63.200 -0.161 0.000 1.026 16 S HN 1.277 nan 8.310 nan 0.000 0.486 17 S N 2.411 118.063 115.700 -0.079 0.000 2.558 17 S HA 0.136 4.606 4.470 0.000 0.000 0.287 17 S C 0.534 175.171 174.600 0.061 0.000 1.321 17 S CA -0.287 57.941 58.200 0.046 0.000 1.048 17 S CB 0.406 63.636 63.200 0.049 0.000 0.844 17 S HN 0.740 nan 8.310 nan 0.000 0.512 18 K N 0.704 121.174 120.400 0.116 0.000 2.367 18 K HA 0.243 4.563 4.320 0.000 0.000 0.194 18 K C 0.744 177.388 176.600 0.073 0.000 1.027 18 K CA 0.300 56.629 56.287 0.070 0.000 1.075 18 K CB 0.233 32.770 32.500 0.062 0.000 0.845 18 K HN 0.748 nan 8.250 nan 0.000 0.529 19 A N 1.305 124.188 122.820 0.105 0.000 2.371 19 A HA 0.397 4.717 4.320 0.000 0.000 0.257 19 A C -0.233 177.396 177.584 0.075 0.000 1.089 19 A CA -0.223 51.866 52.037 0.087 0.000 0.794 19 A CB 0.742 19.808 19.000 0.111 0.000 1.029 19 A HN -0.006 nan 8.150 nan 0.000 0.488 20 V N 2.734 122.685 119.914 0.062 0.000 2.445 20 V HA 0.329 4.449 4.120 0.000 0.000 0.283 20 V C -0.280 175.845 176.094 0.051 0.000 1.014 20 V CA -0.324 62.011 62.300 0.059 0.000 0.852 20 V CB 1.410 33.266 31.823 0.055 0.000 1.021 20 V HN 0.964 nan 8.190 nan 0.000 0.435 21 T N 5.271 119.857 114.554 0.054 0.000 2.824 21 T HA 0.607 4.957 4.350 0.000 0.000 0.280 21 T C -0.268 174.457 174.700 0.042 0.000 0.995 21 T CA -0.720 61.408 62.100 0.047 0.000 1.009 21 T CB 1.395 70.294 68.868 0.052 0.000 0.955 21 T HN 0.338 nan 8.240 nan 0.000 0.452 22 R N 2.234 122.755 120.500 0.034 0.000 2.422 22 R HA 0.550 4.890 4.340 0.000 0.000 0.307 22 R C 0.946 177.262 176.300 0.026 0.000 1.004 22 R CA -0.069 56.049 56.100 0.030 0.000 0.882 22 R CB 0.984 31.301 30.300 0.028 0.000 1.164 22 R HN 1.027 nan 8.270 nan 0.000 0.489 23 G N 3.144 111.960 108.800 0.026 0.000 2.601 23 G HA2 -0.383 3.577 3.960 0.000 0.000 0.306 23 G HA3 -0.383 3.577 3.960 0.000 0.000 0.306 23 G C 0.771 175.684 174.900 0.022 0.000 1.172 23 G CA 0.479 45.592 45.100 0.022 0.000 0.966 23 G HN 0.573 nan 8.290 nan 0.000 0.542 24 I N 1.548 122.129 120.570 0.018 0.000 3.603 24 I HA 0.361 4.531 4.170 0.000 0.000 0.297 24 I C 0.370 176.497 176.117 0.016 0.000 1.269 24 I CA 0.979 62.288 61.300 0.016 0.000 1.361 24 I CB -0.056 37.951 38.000 0.012 0.000 1.063 24 I HN 0.278 nan 8.210 nan 0.000 0.448 25 S N 0.186 115.897 115.700 0.018 0.000 2.500 25 S HA 0.431 4.901 4.470 0.000 0.000 0.301 25 S C -0.455 174.158 174.600 0.022 0.000 1.092 25 S CA -0.538 57.672 58.200 0.017 0.000 1.030 25 S CB 2.364 65.573 63.200 0.015 0.000 1.031 25 S HN -0.106 nan 8.310 nan 0.000 0.483 26 V N 4.602 124.528 119.914 0.020 0.000 2.389 26 V HA 0.164 4.284 4.120 0.000 0.000 0.264 26 V C 0.979 177.087 176.094 0.023 0.000 1.049 26 V CA -0.037 62.278 62.300 0.025 0.000 0.932 26 V CB 0.158 31.994 31.823 0.021 0.000 1.011 26 V HN 0.849 nan 8.190 nan 0.000 0.475 27 L N 3.320 124.560 121.223 0.027 0.000 2.209 27 L HA 0.204 4.544 4.340 0.000 0.000 0.207 27 L C 1.102 177.987 176.870 0.025 0.000 1.094 27 L CA 1.020 55.875 54.840 0.025 0.000 0.790 27 L CB -0.068 42.008 42.059 0.028 0.000 0.932 27 L HN 0.521 nan 8.230 nan 0.000 0.447 28 K N -0.021 120.397 120.400 0.030 0.000 2.508 28 K HA 0.178 4.498 4.320 0.000 0.000 0.260 28 K C -1.307 175.312 176.600 0.031 0.000 0.949 28 K CA -0.415 55.890 56.287 0.029 0.000 0.834 28 K CB 1.834 34.354 32.500 0.034 0.000 1.365 28 K HN -0.080 nan 8.250 nan 0.000 0.437 29 D N 0.324 120.740 120.400 0.027 0.000 2.620 29 D HA 0.054 4.694 4.640 0.000 0.000 0.260 29 D C -0.227 176.091 176.300 0.029 0.000 1.367 29 D CA -0.214 53.803 54.000 0.027 0.000 0.805 29 D CB 0.353 41.162 40.800 0.016 0.000 1.096 29 D HN 0.335 nan 8.370 nan 0.000 0.488 30 S N -1.293 114.424 115.700 0.029 0.000 3.082 30 S HA 0.154 4.624 4.470 0.000 0.000 0.253 30 S C -0.304 174.311 174.600 0.024 0.000 0.961 30 S CA -0.778 57.437 58.200 0.026 0.000 1.129 30 S CB -0.155 63.058 63.200 0.022 0.000 1.083 30 S HN 0.041 nan 8.310 nan 0.000 0.605 31 D N 2.399 122.816 120.400 0.028 0.000 2.390 31 D HA 0.246 4.886 4.640 0.000 0.000 0.249 31 D C -0.679 175.623 176.300 0.004 0.000 1.144 31 D CA 0.316 54.332 54.000 0.027 0.000 0.880 31 D CB 0.712 41.536 40.800 0.040 0.000 1.182 31 D HN 0.156 nan 8.370 nan 0.000 0.451 32 D N 3.281 123.681 120.400 -0.001 0.000 2.443 32 D HA 0.125 4.765 4.640 0.000 0.000 0.221 32 D C -0.610 175.634 176.300 -0.093 0.000 1.097 32 D CA -0.513 53.464 54.000 -0.039 0.000 0.865 32 D CB 0.561 41.352 40.800 -0.016 0.000 1.034 32 D HN 0.304 nan 8.370 nan 0.000 0.511 33 K N 2.421 122.688 120.400 -0.221 0.000 3.006 33 K HA 0.187 4.507 4.320 0.000 0.000 0.265 33 K C -0.048 175.985 176.600 -0.946 0.000 1.279 33 K CA -0.044 55.892 56.287 -0.585 0.000 1.229 33 K CB 0.442 32.647 32.500 -0.492 0.000 1.555 33 K HN 0.175 nan 8.250 nan 0.000 0.300 34 T N -0.016 114.246 114.554 -0.487 0.000 2.889 34 T HA 0.448 4.798 4.350 0.000 0.000 0.315 34 T C -1.679 173.104 174.700 0.139 0.000 1.291 34 T CA -0.907 61.065 62.100 -0.213 0.000 1.028 34 T CB 1.067 69.858 68.868 -0.129 0.000 1.235 34 T HN 0.119 nan 8.240 nan 0.000 0.491 35 R N 2.424 123.051 120.500 0.211 0.000 2.604 35 R HA 0.323 4.663 4.340 0.000 0.000 0.281 35 R C -0.973 175.384 176.300 0.094 0.000 1.020 35 R CA -0.742 55.461 56.100 0.172 0.000 0.899 35 R CB 1.896 32.315 30.300 0.198 0.000 1.205 35 R HN 0.766 nan 8.270 nan 0.000 0.450 36 Q N 3.618 123.449 119.800 0.050 0.000 2.294 36 Q HA 0.249 4.589 4.340 0.000 0.000 0.257 36 Q C 0.164 176.171 176.000 0.012 0.000 0.955 36 Q CA -0.152 55.665 55.803 0.025 0.000 0.936 36 Q CB 0.900 29.639 28.738 0.002 0.000 1.188 36 Q HN 0.659 nan 8.270 nan 0.000 0.420 37 L N 2.254 123.484 121.223 0.011 0.000 2.307 37 L HA 0.140 4.480 4.340 0.000 0.000 0.211 37 L C 0.546 177.401 176.870 -0.025 0.000 1.099 37 L CA 0.313 55.145 54.840 -0.012 0.000 0.816 37 L CB -0.026 42.029 42.059 -0.007 0.000 0.952 37 L HN 0.734 nan 8.230 nan 0.000 0.455 38 S N -3.333 112.357 115.700 -0.017 0.000 2.615 38 S HA 0.306 4.776 4.470 0.000 0.000 0.268 38 S C -2.438 172.129 174.600 -0.055 0.000 1.146 38 S CA -0.970 57.213 58.200 -0.028 0.000 0.818 38 S CB 1.275 64.468 63.200 -0.012 0.000 1.111 38 S HN -0.267 nan 8.310 nan 0.000 0.465 39 P HA -0.152 nan 4.420 nan 0.000 0.218 39 P C 0.307 177.351 177.300 -0.426 0.000 1.146 39 P CA 1.728 64.659 63.100 -0.281 0.000 0.820 39 P CB -0.393 31.096 31.700 -0.352 0.000 0.778 40 H N -2.303 116.778 119.070 0.019 0.000 2.567 40 H HA 0.326 4.882 4.556 0.000 0.000 0.267 40 H C -0.355 175.013 175.328 0.067 0.000 1.148 40 H CA -0.102 55.979 56.048 0.055 0.000 1.031 40 H CB 0.463 30.278 29.762 0.088 0.000 1.691 40 H HN -0.076 nan 8.280 nan 0.000 0.588 41 T N 1.581 116.199 114.554 0.107 0.000 3.031 41 T HA 0.345 4.695 4.350 0.000 0.000 0.305 41 T C -1.291 173.449 174.700 0.066 0.000 0.985 41 T CA -0.556 61.600 62.100 0.095 0.000 1.008 41 T CB 1.702 70.614 68.868 0.074 0.000 1.005 41 T HN 0.029 nan 8.240 nan 0.000 0.444 42 L N 3.760 125.029 121.223 0.077 0.000 2.346 42 L HA 0.825 5.165 4.340 0.000 0.000 0.276 42 L C -0.909 176.012 176.870 0.085 0.000 1.006 42 L CA -0.742 54.136 54.840 0.064 0.000 0.817 42 L CB 1.766 43.852 42.059 0.045 0.000 1.272 42 L HN 0.755 nan 8.230 nan 0.000 0.421 43 M N 3.838 123.498 119.600 0.100 0.000 2.321 43 M HA 0.601 5.081 4.480 0.000 0.000 0.315 43 M C -0.904 175.479 176.300 0.138 0.000 1.052 43 M CA -0.318 55.070 55.300 0.146 0.000 0.936 43 M CB 1.775 34.488 32.600 0.188 0.000 1.639 43 M HN 0.788 nan 8.290 nan 0.000 0.433 44 S N 3.720 119.474 115.700 0.090 0.000 2.638 44 S HA 0.919 5.389 4.470 0.000 0.000 0.298 44 S C -0.838 173.796 174.600 0.056 0.000 1.111 44 S CA -0.643 57.503 58.200 -0.089 0.000 1.027 44 S CB 1.368 64.515 63.200 -0.089 0.000 1.064 44 S HN 0.638 nan 8.310 nan 0.000 0.525 45 F N -2.050 117.946 119.950 0.076 0.000 2.668 45 F HA 0.953 5.480 4.527 0.000 0.000 0.309 45 F C -0.731 175.095 175.800 0.043 0.000 1.117 45 F CA -1.270 56.774 58.000 0.074 0.000 0.951 45 F CB 1.133 40.186 39.000 0.088 0.000 1.323 45 F HN 0.944 nan 8.300 nan 0.000 0.451 46 A N 0.740 123.718 122.820 0.263 0.000 2.594 46 A HA 0.998 5.318 4.320 0.000 0.000 0.295 46 A C -0.298 177.331 177.584 0.075 0.000 1.071 46 A CA -0.206 51.919 52.037 0.146 0.000 0.685 46 A CB 1.246 20.284 19.000 0.063 0.000 1.285 46 A HN 2.512 nan 8.150 nan 0.000 0.405 47 G N -0.055 108.773 108.800 0.046 0.000 2.347 47 G HA2 0.446 4.406 3.960 0.000 0.000 0.224 47 G HA3 0.446 4.406 3.960 0.000 0.000 0.224 47 G C -0.857 174.037 174.900 -0.010 0.000 1.318 47 G CA -0.028 45.058 45.100 -0.023 0.000 1.016 47 G HN 1.177 nan 8.290 nan 0.000 0.469 48 E N 1.063 121.241 120.200 -0.037 0.000 2.414 48 E HA 0.533 4.883 4.350 0.000 0.000 0.263 48 E C 1.605 178.214 176.600 0.016 0.000 1.000 48 E CA 1.156 57.544 56.400 -0.019 0.000 0.914 48 E CB 1.036 30.716 29.700 -0.034 0.000 0.948 48 E HN 1.380 nan 8.360 nan 0.000 0.444 49 A N 3.870 126.703 122.820 0.021 0.000 1.954 49 A HA -0.256 4.064 4.320 0.000 0.000 0.222 49 A C 1.831 179.438 177.584 0.038 0.000 1.199 49 A CA 2.549 54.607 52.037 0.034 0.000 0.657 49 A CB -1.051 17.966 19.000 0.028 0.000 0.823 49 A HN 0.723 nan 8.150 nan 0.000 0.463 50 G N -1.674 107.146 108.800 0.034 0.000 2.651 50 G HA2 0.068 4.028 3.960 0.000 0.000 0.207 50 G HA3 0.068 4.028 3.960 0.000 0.000 0.207 50 G C 0.977 175.909 174.900 0.053 0.000 1.131 50 G CA 0.923 46.048 45.100 0.041 0.000 0.816 50 G HN 0.415 nan 8.290 nan 0.000 0.534 51 D N 1.017 121.463 120.400 0.076 0.000 2.158 51 D HA -0.117 4.523 4.640 0.000 0.000 0.197 51 D C 2.445 178.747 176.300 0.003 0.000 0.995 51 D CA 1.370 55.456 54.000 0.143 0.000 0.846 51 D CB -0.678 40.234 40.800 0.186 0.000 0.941 51 D HN 0.163 nan 8.370 nan 0.000 0.456 52 T N 0.640 115.172 114.554 -0.037 0.000 2.536 52 T HA -0.169 4.181 4.350 0.000 0.000 0.263 52 T C 2.157 176.602 174.700 -0.425 0.000 1.115 52 T CA 1.787 63.800 62.100 -0.145 0.000 1.180 52 T CB -0.412 68.477 68.868 0.036 0.000 0.864 52 T HN -0.037 nan 8.240 nan 0.000 0.419 53 V N 1.531 121.275 119.914 -0.283 0.000 2.379 53 V HA -0.116 4.004 4.120 0.000 0.000 0.245 53 V C 2.772 178.752 176.094 -0.189 0.000 1.044 53 V CA 1.418 63.536 62.300 -0.303 0.000 1.036 53 V CB -0.582 31.195 31.823 -0.077 0.000 0.664 53 V HN 0.455 nan 8.190 nan 0.000 0.453 54 Q N -0.870 118.886 119.800 -0.073 0.000 2.135 54 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 54 Q C 2.119 178.094 176.000 -0.041 0.000 0.981 54 Q CA 2.103 57.910 55.803 0.006 0.000 0.856 54 Q CB -0.423 28.387 28.738 0.119 0.000 0.902 54 Q HN 0.709 nan 8.270 nan 0.000 0.425 55 F N 0.767 120.484 119.950 -0.389 0.000 2.128 55 F HA -0.078 4.449 4.527 0.000 0.000 0.295 55 F C 2.246 177.887 175.800 -0.264 0.000 1.100 55 F CA 1.129 58.798 58.000 -0.551 0.000 1.260 55 F CB -0.133 38.328 39.000 -0.898 0.000 1.009 55 F HN 0.035 nan 8.300 nan 0.000 0.476 56 A N 0.319 122.910 122.820 -0.381 0.000 1.883 56 A HA -0.232 4.088 4.320 0.000 0.000 0.217 56 A C 2.087 179.522 177.584 -0.248 0.000 1.186 56 A CA 2.078 53.884 52.037 -0.384 0.000 0.624 56 A CB -0.942 17.696 19.000 -0.603 0.000 0.822 56 A HN 0.566 nan 8.150 nan 0.000 0.444 57 E N -1.798 118.298 120.200 -0.174 0.000 2.106 57 E HA -0.186 4.164 4.350 0.000 0.000 0.192 57 E C 1.867 178.429 176.600 -0.063 0.000 0.984 57 E CA 1.309 57.661 56.400 -0.081 0.000 0.806 57 E CB -0.303 29.378 29.700 -0.032 0.000 0.750 57 E HN 0.824 nan 8.360 nan 0.000 0.458 58 Y N 1.387 121.580 120.300 -0.178 0.000 2.181 58 Y HA -0.193 4.357 4.550 0.000 0.000 0.288 58 Y C 1.873 177.690 175.900 -0.138 0.000 1.146 58 Y CA 1.342 59.365 58.100 -0.128 0.000 1.164 58 Y CB -0.157 38.234 38.460 -0.116 0.000 0.982 58 Y HN -0.066 nan 8.280 nan 0.000 0.515 59 I N 0.234 120.546 120.570 -0.430 0.000 2.286 59 I HA -0.292 3.878 4.170 0.000 0.000 0.245 59 I C 2.629 178.595 176.117 -0.251 0.000 1.104 59 I CA 1.623 62.690 61.300 -0.388 0.000 1.397 59 I CB -0.509 37.265 38.000 -0.378 0.000 1.072 59 I HN 0.333 nan 8.210 nan 0.000 0.417 60 Q N 1.270 120.958 119.800 -0.187 0.000 2.045 60 Q HA -0.286 4.054 4.340 0.000 0.000 0.206 60 Q C 2.315 178.236 176.000 -0.132 0.000 0.991 60 Q CA 2.431 58.163 55.803 -0.118 0.000 0.851 60 Q CB -0.169 28.527 28.738 -0.069 0.000 0.911 60 Q HN 0.535 nan 8.270 nan 0.000 0.418 61 A N 0.678 123.412 122.820 -0.144 0.000 1.917 61 A HA -0.279 4.041 4.320 0.000 0.000 0.219 61 A C 1.743 179.229 177.584 -0.163 0.000 1.182 61 A CA 2.046 54.009 52.037 -0.124 0.000 0.633 61 A CB -0.876 18.067 19.000 -0.096 0.000 0.819 61 A HN 0.571 nan 8.150 nan 0.000 0.448 62 N N -0.304 118.236 118.700 -0.267 0.000 2.142 62 N HA -0.060 4.680 4.740 0.000 0.000 0.186 62 N C 1.481 176.824 175.510 -0.280 0.000 1.023 62 N CA 1.420 54.293 53.050 -0.294 0.000 0.852 62 N CB -0.161 38.083 38.487 -0.405 0.000 0.998 62 N HN 0.395 nan 8.380 nan 0.000 0.424 63 I N 1.038 121.445 120.570 -0.272 0.000 2.315 63 I HA -0.178 3.992 4.170 0.000 0.000 0.248 63 I C 1.915 177.986 176.117 -0.076 0.000 1.117 63 I CA 1.256 62.431 61.300 -0.208 0.000 1.404 63 I CB -1.174 36.720 38.000 -0.176 0.000 1.071 63 I HN 0.289 nan 8.210 nan 0.000 0.419 64 Q N 0.155 119.911 119.800 -0.073 0.000 2.124 64 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 64 Q C 2.304 178.292 176.000 -0.021 0.000 0.977 64 Q CA 1.186 56.968 55.803 -0.035 0.000 0.850 64 Q CB -0.231 28.483 28.738 -0.040 0.000 0.901 64 Q HN 0.332 nan 8.270 nan 0.000 0.429 65 L N -0.274 120.924 121.223 -0.042 0.000 2.046 65 L HA -0.213 4.127 4.340 0.000 0.000 0.208 65 L C 2.134 178.988 176.870 -0.027 0.000 1.077 65 L CA 1.773 56.589 54.840 -0.040 0.000 0.747 65 L CB -0.665 41.359 42.059 -0.057 0.000 0.896 65 L HN 0.199 nan 8.230 nan 0.000 0.432 66 Y N -0.493 119.729 120.300 -0.130 0.000 2.181 66 Y HA -0.273 4.277 4.550 0.000 0.000 0.288 66 Y C 2.635 178.503 175.900 -0.054 0.000 1.146 66 Y CA 1.961 59.995 58.100 -0.110 0.000 1.164 66 Y CB -0.210 38.150 38.460 -0.167 0.000 0.982 66 Y HN 0.261 nan 8.280 nan 0.000 0.515 67 S N 0.382 116.194 115.700 0.188 0.000 2.359 67 S HA -0.199 4.271 4.470 0.000 0.000 0.224 67 S C 1.894 176.518 174.600 0.040 0.000 1.035 67 S CA 1.482 59.764 58.200 0.136 0.000 1.018 67 S CB -0.403 62.842 63.200 0.076 0.000 0.876 67 S HN 0.392 nan 8.310 nan 0.000 0.448 68 I N 1.484 122.053 120.570 -0.002 0.000 2.142 68 I HA -0.133 4.037 4.170 0.000 0.000 0.240 68 I C 2.600 178.684 176.117 -0.054 0.000 1.078 68 I CA 1.360 62.647 61.300 -0.022 0.000 1.343 68 I CB -1.087 36.897 38.000 -0.027 0.000 1.046 68 I HN 0.298 nan 8.210 nan 0.000 0.405 69 R N 0.628 121.065 120.500 -0.105 0.000 2.091 69 R HA -0.215 4.125 4.340 0.000 0.000 0.238 69 R C 1.731 177.925 176.300 -0.177 0.000 1.136 69 R CA 1.715 57.724 56.100 -0.151 0.000 0.959 69 R CB 0.055 30.226 30.300 -0.215 0.000 0.856 69 R HN 0.173 nan 8.270 nan 0.000 0.437 70 E N 0.064 120.129 120.200 -0.225 0.000 2.472 70 E HA -0.010 4.340 4.350 0.000 0.000 0.196 70 E C -0.591 176.012 176.600 0.004 0.000 1.033 70 E CA 0.233 56.530 56.400 -0.172 0.000 0.886 70 E CB 0.255 29.767 29.700 -0.313 0.000 0.944 70 E HN 0.246 nan 8.360 nan 0.000 0.492 71 D N -0.161 120.258 120.400 0.031 0.000 2.697 71 D HA -0.282 4.358 4.640 0.000 0.000 0.235 71 D C -1.362 175.062 176.300 0.207 0.000 1.167 71 D CA 0.753 54.802 54.000 0.082 0.000 0.656 71 D CB -1.107 39.723 40.800 0.051 0.000 1.025 71 D HN 0.256 nan 8.370 nan 0.000 0.419 72 Y N -0.714 119.617 120.300 0.051 0.000 2.641 72 Y HA 0.401 4.951 4.550 0.000 0.000 0.333 72 Y C -1.253 174.722 175.900 0.126 0.000 1.174 72 Y CA -1.074 57.078 58.100 0.087 0.000 1.057 72 Y CB 1.287 39.808 38.460 0.101 0.000 1.322 72 Y HN -0.005 nan 8.280 nan 0.000 0.457 73 E N 4.393 124.453 120.200 -0.235 0.000 2.133 73 E HA 0.432 4.782 4.350 0.000 0.000 0.274 73 E C -1.323 175.206 176.600 -0.118 0.000 0.930 73 E CA -0.576 55.758 56.400 -0.110 0.000 0.770 73 E CB 0.883 30.520 29.700 -0.105 0.000 1.104 73 E HN 0.703 nan 8.360 nan 0.000 0.403 74 L N 3.373 124.581 121.223 -0.025 0.000 2.483 74 L HA 0.044 4.384 4.340 0.000 0.000 0.276 74 L C 0.742 177.577 176.870 -0.058 0.000 1.213 74 L CA -0.005 54.790 54.840 -0.075 0.000 0.843 74 L CB 0.694 42.564 42.059 -0.315 0.000 1.107 74 L HN 0.664 nan 8.230 nan 0.000 0.487 75 S N 2.349 118.036 115.700 -0.021 0.000 2.576 75 S HA 0.124 4.594 4.470 0.000 0.000 0.272 75 S C -1.870 172.725 174.600 -0.008 0.000 1.352 75 S CA -1.045 57.150 58.200 -0.009 0.000 1.021 75 S CB 0.743 63.950 63.200 0.012 0.000 0.887 75 S HN 0.434 nan 8.310 nan 0.000 0.542 76 P HA -0.105 nan 4.420 nan 0.000 0.218 76 P C 1.792 179.110 177.300 0.029 0.000 1.149 76 P CA 0.758 63.912 63.100 0.091 0.000 0.817 76 P CB 0.022 31.830 31.700 0.180 0.000 0.785 77 Q N -0.028 119.794 119.800 0.037 0.000 2.084 77 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 77 Q C 2.000 177.895 176.000 -0.175 0.000 0.978 77 Q CA 2.118 57.857 55.803 -0.106 0.000 0.844 77 Q CB -0.828 27.933 28.738 0.039 0.000 0.898 77 Q HN 0.112 nan 8.270 nan 0.000 0.426 78 A N -0.167 122.597 122.820 -0.093 0.000 1.898 78 A HA -0.099 4.221 4.320 0.000 0.000 0.216 78 A C 2.368 179.897 177.584 -0.093 0.000 1.181 78 A CA 1.503 53.484 52.037 -0.093 0.000 0.620 78 A CB -0.631 18.307 19.000 -0.103 0.000 0.819 78 A HN 0.248 nan 8.150 nan 0.000 0.442 79 V N 0.931 120.785 119.914 -0.099 0.000 2.307 79 V HA -0.237 3.883 4.120 0.000 0.000 0.245 79 V C 3.040 179.126 176.094 -0.014 0.000 1.045 79 V CA 2.380 64.651 62.300 -0.049 0.000 1.024 79 V CB -0.871 30.926 31.823 -0.042 0.000 0.651 79 V HN 0.822 nan 8.190 nan 0.000 0.449 80 S N -0.549 115.053 115.700 -0.163 0.000 2.382 80 S HA -0.204 4.266 4.470 0.000 0.000 0.228 80 S C 2.047 176.548 174.600 -0.165 0.000 1.027 80 S CA 1.822 59.876 58.200 -0.243 0.000 0.991 80 S CB -0.536 62.192 63.200 -0.786 0.000 0.823 80 S HN 0.480 nan 8.310 nan 0.000 0.469 81 S N 1.041 116.649 115.700 -0.153 0.000 2.383 81 S HA 0.079 4.549 4.470 0.000 0.000 0.227 81 S C 1.305 175.911 174.600 0.009 0.000 1.026 81 S CA 1.112 59.268 58.200 -0.074 0.000 0.981 81 S CB -0.598 62.566 63.200 -0.059 0.000 0.818 81 S HN 0.659 nan 8.310 nan 0.000 0.472 82 F N 2.187 122.088 119.950 -0.082 0.000 2.134 82 F HA -0.124 4.403 4.527 0.000 0.000 0.299 82 F C 2.046 177.850 175.800 0.007 0.000 1.097 82 F CA 1.050 59.023 58.000 -0.045 0.000 1.264 82 F CB -0.322 38.628 39.000 -0.084 0.000 1.001 82 F HN -0.050 nan 8.300 nan 0.000 0.479 83 V N 1.178 121.081 119.914 -0.019 0.000 2.343 83 V HA -0.285 3.835 4.120 0.000 0.000 0.247 83 V C 2.620 178.721 176.094 0.012 0.000 1.051 83 V CA 2.252 64.547 62.300 -0.008 0.000 1.036 83 V CB -0.774 31.121 31.823 0.120 0.000 0.654 83 V HN 0.333 nan 8.190 nan 0.000 0.451 84 R N -0.303 120.188 120.500 -0.015 0.000 2.081 84 R HA -0.244 4.096 4.340 0.000 0.000 0.235 84 R C 2.445 178.717 176.300 -0.046 0.000 1.131 84 R CA 2.195 58.283 56.100 -0.019 0.000 0.960 84 R CB -0.264 30.016 30.300 -0.032 0.000 0.856 84 R HN 0.649 nan 8.270 nan 0.000 0.436 85 Q N 0.186 119.934 119.800 -0.086 0.000 2.061 85 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 85 Q C 1.740 177.684 176.000 -0.092 0.000 0.984 85 Q CA 1.738 57.486 55.803 -0.092 0.000 0.846 85 Q CB 0.074 28.748 28.738 -0.106 0.000 0.902 85 Q HN 0.277 nan 8.270 nan 0.000 0.421 86 E N 0.388 120.494 120.200 -0.156 0.000 2.085 86 E HA -0.182 4.168 4.350 0.000 0.000 0.194 86 E C 2.120 178.784 176.600 0.106 0.000 0.994 86 E CA 1.030 57.423 56.400 -0.013 0.000 0.801 86 E CB -0.216 29.496 29.700 0.020 0.000 0.743 86 E HN 0.463 nan 8.360 nan 0.000 0.453 87 L N 0.255 121.522 121.223 0.073 0.000 2.109 87 L HA -0.090 4.250 4.340 0.000 0.000 0.207 87 L C 2.517 179.365 176.870 -0.036 0.000 1.086 87 L CA 0.940 55.768 54.840 -0.020 0.000 0.760 87 L CB -0.462 41.542 42.059 -0.091 0.000 0.910 87 L HN 0.046 nan 8.230 nan 0.000 0.437 88 A N -0.054 122.741 122.820 -0.040 0.000 1.972 88 A HA -0.159 4.161 4.320 0.000 0.000 0.219 88 A C 1.322 178.884 177.584 -0.038 0.000 1.169 88 A CA 0.974 52.980 52.037 -0.052 0.000 0.635 88 A CB -0.392 18.579 19.000 -0.048 0.000 0.810 88 A HN 0.266 nan 8.150 nan 0.000 0.446 89 K N 0.349 120.736 120.400 -0.021 0.000 2.021 89 K HA 0.198 4.518 4.320 0.000 0.000 0.238 89 K C 0.007 176.591 176.600 -0.027 0.000 1.149 89 K CA -0.002 56.274 56.287 -0.017 0.000 1.105 89 K CB -0.205 32.294 32.500 -0.002 0.000 1.246 89 K HN 0.400 nan 8.250 nan 0.000 0.307 90 R N -0.512 119.964 120.500 -0.040 0.000 4.000 90 R HA -0.222 4.118 4.340 0.000 0.000 0.348 90 R C 0.378 176.652 176.300 -0.042 0.000 1.204 90 R CA 1.030 57.109 56.100 -0.036 0.000 0.987 90 R CB -2.070 28.210 30.300 -0.033 0.000 1.446 90 R HN 0.714 nan 8.270 nan 0.000 0.555 91 S N -0.840 114.826 115.700 -0.057 0.000 2.686 91 S HA 0.306 4.776 4.470 0.000 0.000 0.270 91 S C 1.162 175.719 174.600 -0.072 0.000 1.194 91 S CA -0.519 57.638 58.200 -0.072 0.000 0.990 91 S CB 1.893 65.029 63.200 -0.107 0.000 1.029 91 S HN 0.348 nan 8.310 nan 0.000 0.560 92 R N 0.346 120.800 120.500 -0.078 0.000 2.082 92 R HA 0.015 4.355 4.340 0.000 0.000 0.234 92 R C 0.817 177.068 176.300 -0.080 0.000 1.136 92 R CA 1.224 57.283 56.100 -0.069 0.000 0.935 92 R CB -0.079 30.181 30.300 -0.067 0.000 0.842 92 R HN 0.695 nan 8.270 nan 0.000 0.430 93 R N 1.075 121.504 120.500 -0.117 0.000 2.363 93 R HA 0.328 4.668 4.340 0.000 0.000 0.297 93 R C -2.529 173.655 176.300 -0.193 0.000 1.208 93 R CA -2.029 53.993 56.100 -0.129 0.000 1.121 93 R CB 1.570 31.794 30.300 -0.126 0.000 1.124 93 R HN 0.118 nan 8.270 nan 0.000 0.561 94 P HA -0.050 nan 4.420 nan 0.000 0.269 94 P C -1.062 176.164 177.300 -0.123 0.000 1.209 94 P CA 0.042 63.068 63.100 -0.125 0.000 0.776 94 P CB 0.387 32.081 31.700 -0.011 0.000 0.876 95 Y N 1.198 121.436 120.300 -0.103 0.000 2.402 95 Y HA 0.087 4.637 4.550 0.000 0.000 0.333 95 Y C 1.262 177.072 175.900 -0.151 0.000 1.076 95 Y CA 0.532 58.533 58.100 -0.165 0.000 1.299 95 Y CB 0.292 38.553 38.460 -0.332 0.000 1.197 95 Y HN 0.276 nan 8.280 nan 0.000 0.517 96 Q N 3.705 123.513 119.800 0.013 0.000 2.771 96 Q HA 0.419 4.759 4.340 0.000 0.000 0.239 96 Q C -1.232 174.688 176.000 -0.133 0.000 1.231 96 Q CA -0.325 55.392 55.803 -0.143 0.000 1.056 96 Q CB 0.637 29.250 28.738 -0.209 0.000 1.284 96 Q HN 0.359 nan 8.270 nan 0.000 0.558 97 V N 1.477 121.319 119.914 -0.122 0.000 2.760 97 V HA 0.411 4.531 4.120 0.000 0.000 0.309 97 V C -0.508 175.512 176.094 -0.124 0.000 1.077 97 V CA -1.069 61.149 62.300 -0.137 0.000 0.910 97 V CB 2.332 34.014 31.823 -0.235 0.000 1.008 97 V HN 0.530 nan 8.190 nan 0.000 0.424 98 N N 2.087 120.705 118.700 -0.135 0.000 2.370 98 N HA 0.824 5.564 4.740 0.000 0.000 0.303 98 N C -0.782 174.663 175.510 -0.108 0.000 1.103 98 N CA -0.337 52.503 53.050 -0.350 0.000 0.848 98 N CB 2.600 40.580 38.487 -0.846 0.000 1.235 98 N HN 0.729 nan 8.380 nan 0.000 0.496 99 V N -1.226 118.729 119.914 0.069 0.000 3.114 99 V HA 0.655 4.775 4.120 0.000 0.000 0.308 99 V C -1.207 175.132 176.094 0.407 0.000 1.168 99 V CA -0.922 61.566 62.300 0.314 0.000 1.015 99 V CB 2.161 34.174 31.823 0.316 0.000 1.050 99 V HN 0.420 nan 8.190 nan 0.000 0.433 100 L N 3.019 124.409 121.223 0.278 0.000 2.362 100 L HA 0.648 4.988 4.340 0.000 0.000 0.275 100 L C -0.925 176.047 176.870 0.170 0.000 0.998 100 L CA -0.559 54.387 54.840 0.177 0.000 0.820 100 L CB 2.069 44.177 42.059 0.081 0.000 1.270 100 L HN 0.603 nan 8.230 nan 0.000 0.415 101 I N 2.275 122.958 120.570 0.188 0.000 2.382 101 I HA 0.400 4.570 4.170 0.000 0.000 0.286 101 I C 0.286 176.508 176.117 0.177 0.000 1.002 101 I CA -0.320 61.098 61.300 0.197 0.000 1.135 101 I CB 1.866 40.009 38.000 0.238 0.000 1.288 101 I HN 0.623 nan 8.210 nan 0.000 0.448 102 G N 4.193 113.067 108.800 0.123 0.000 2.437 102 G HA2 0.692 4.652 3.960 0.000 0.000 0.315 102 G HA3 0.692 4.652 3.960 0.000 0.000 0.315 102 G C -0.458 174.511 174.900 0.115 0.000 1.210 102 G CA -0.499 44.657 45.100 0.093 0.000 0.943 102 G HN 0.744 nan 8.290 nan 0.000 0.471 103 G N 0.080 108.953 108.800 0.123 0.000 2.672 103 G HA2 0.519 4.479 3.960 0.000 0.000 0.292 103 G HA3 0.519 4.479 3.960 0.000 0.000 0.292 103 G C -2.039 172.944 174.900 0.137 0.000 1.375 103 G CA -0.820 44.369 45.100 0.147 0.000 0.890 103 G HN 0.535 nan 8.290 nan 0.000 0.476 104 Y N 1.344 121.689 120.300 0.074 0.000 2.356 104 Y HA 0.366 4.916 4.550 0.000 0.000 0.334 104 Y C 0.681 176.560 175.900 -0.036 0.000 0.958 104 Y CA -0.647 57.464 58.100 0.019 0.000 1.196 104 Y CB 1.677 40.147 38.460 0.017 0.000 1.137 104 Y HN 0.652 nan 8.280 nan 0.000 0.485 105 D N 2.314 122.455 120.400 -0.432 0.000 2.188 105 D HA -0.080 4.560 4.640 0.000 0.000 0.239 105 D C -0.084 176.052 176.300 -0.273 0.000 1.059 105 D CA 1.153 54.998 54.000 -0.258 0.000 0.931 105 D CB 0.229 40.912 40.800 -0.196 0.000 1.011 105 D HN 0.559 nan 8.370 nan 0.000 0.424 106 N N 1.103 119.723 118.700 -0.133 0.000 3.209 106 N HA 0.146 4.886 4.740 0.000 0.000 0.309 106 N C -0.845 174.529 175.510 -0.227 0.000 1.384 106 N CA 0.143 53.136 53.050 -0.095 0.000 1.173 106 N CB 0.659 39.189 38.487 0.071 0.000 1.460 106 N HN 0.244 nan 8.380 nan 0.000 0.534 107 K N 0.673 120.722 120.400 -0.585 0.000 2.542 107 K HA 0.389 4.709 4.320 0.000 0.000 0.259 107 K C -2.863 173.377 176.600 -0.600 0.000 0.932 107 K CA -1.409 54.627 56.287 -0.419 0.000 0.820 107 K CB 3.216 35.599 32.500 -0.196 0.000 1.345 107 K HN -0.011 nan 8.250 nan 0.000 0.432 108 P HA 0.220 nan 4.420 nan 0.000 0.281 108 P C -1.201 176.025 177.300 -0.123 0.000 1.249 108 P CA -0.264 62.753 63.100 -0.139 0.000 0.810 108 P CB 1.150 32.898 31.700 0.080 0.000 1.008 109 E N 0.695 120.833 120.200 -0.103 0.000 2.314 109 E HA 0.516 4.866 4.350 0.000 0.000 0.272 109 E C -1.356 175.115 176.600 -0.215 0.000 0.884 109 E CA -0.899 55.385 56.400 -0.194 0.000 0.753 109 E CB 2.066 31.660 29.700 -0.176 0.000 1.213 109 E HN 0.235 nan 8.360 nan 0.000 0.432 110 L N 3.078 124.078 121.223 -0.373 0.000 2.376 110 L HA 0.477 4.817 4.340 0.000 0.000 0.275 110 L C -2.022 174.581 176.870 -0.446 0.000 0.987 110 L CA -0.465 54.214 54.840 -0.269 0.000 0.828 110 L CB 0.772 42.746 42.059 -0.142 0.000 1.249 110 L HN 0.441 nan 8.230 nan 0.000 0.409 111 Y N 3.033 123.337 120.300 0.006 0.000 2.393 111 Y HA 0.583 5.133 4.550 0.000 0.000 0.341 111 Y C -0.119 175.794 175.900 0.022 0.000 0.988 111 Y CA -0.408 57.698 58.100 0.010 0.000 1.078 111 Y CB 1.874 40.352 38.460 0.029 0.000 1.203 111 Y HN 0.551 nan 8.280 nan 0.000 0.453 112 Q N 3.890 123.782 119.800 0.154 0.000 2.322 112 Q HA 0.713 5.053 4.340 0.000 0.000 0.265 112 Q C -1.639 174.474 176.000 0.188 0.000 0.985 112 Q CA -0.497 55.364 55.803 0.097 0.000 0.849 112 Q CB 1.095 29.804 28.738 -0.050 0.000 1.274 112 Q HN 0.747 nan 8.270 nan 0.000 0.449 113 I N 3.727 124.483 120.570 0.311 0.000 2.534 113 I HA 0.257 4.427 4.170 0.000 0.000 0.288 113 I C -0.785 175.460 176.117 0.213 0.000 1.077 113 I CA -0.987 60.449 61.300 0.227 0.000 1.051 113 I CB 1.838 39.935 38.000 0.162 0.000 1.234 113 I HN 0.681 nan 8.210 nan 0.000 0.425 114 D N 4.293 124.757 120.400 0.107 0.000 2.478 114 D HA 0.091 4.731 4.640 0.000 0.000 0.263 114 D C 0.845 177.103 176.300 -0.070 0.000 1.153 114 D CA -0.505 53.484 54.000 -0.018 0.000 1.038 114 D CB 0.422 41.241 40.800 0.032 0.000 1.120 114 D HN 0.632 nan 8.370 nan 0.000 0.564 115 Y N -1.423 118.783 120.300 -0.156 0.000 2.569 115 Y HA 0.059 4.609 4.550 0.000 0.000 0.293 115 Y C 1.413 177.247 175.900 -0.108 0.000 1.144 115 Y CA 0.649 58.653 58.100 -0.160 0.000 1.321 115 Y CB -0.420 37.950 38.460 -0.151 0.000 0.982 115 Y HN 0.198 nan 8.280 nan 0.000 0.558 116 L N 0.695 121.466 121.223 -0.754 0.000 2.492 116 L HA 0.252 4.592 4.340 0.000 0.000 0.223 116 L C 1.641 178.356 176.870 -0.259 0.000 1.132 116 L CA 0.755 55.258 54.840 -0.563 0.000 0.850 116 L CB -0.434 41.300 42.059 -0.540 0.000 0.966 116 L HN 0.614 nan 8.230 nan 0.000 0.454 117 G N 0.389 109.078 108.800 -0.184 0.000 2.140 117 G HA2 -0.214 3.746 3.960 0.000 0.000 0.211 117 G HA3 -0.214 3.746 3.960 0.000 0.000 0.211 117 G C 0.143 175.000 174.900 -0.073 0.000 1.013 117 G CA -0.017 45.024 45.100 -0.098 0.000 0.705 117 G HN 0.222 nan 8.290 nan 0.000 0.508 118 T N 0.971 115.480 114.554 -0.075 0.000 2.723 118 T HA 0.490 4.840 4.350 0.000 0.000 0.297 118 T C 0.179 174.885 174.700 0.010 0.000 0.925 118 T CA 0.163 62.239 62.100 -0.040 0.000 1.030 118 T CB 1.682 70.523 68.868 -0.046 0.000 0.905 118 T HN 0.441 nan 8.240 nan 0.000 0.502 119 K N 2.836 123.245 120.400 0.015 0.000 2.270 119 K HA 0.723 5.043 4.320 0.000 0.000 0.255 119 K C -1.526 175.111 176.600 0.062 0.000 0.936 119 K CA -0.751 55.568 56.287 0.053 0.000 0.809 119 K CB 1.733 34.254 32.500 0.033 0.000 1.131 119 K HN 0.406 nan 8.250 nan 0.000 0.427 120 V N 2.757 122.728 119.914 0.095 0.000 2.932 120 V HA 0.322 4.442 4.120 0.000 0.000 0.307 120 V C -1.516 174.630 176.094 0.085 0.000 1.147 120 V CA -0.692 61.645 62.300 0.062 0.000 0.951 120 V CB 2.049 33.863 31.823 -0.014 0.000 1.031 120 V HN 0.895 nan 8.190 nan 0.000 0.426 121 E N 5.193 125.411 120.200 0.030 0.000 2.175 121 E HA 0.647 4.997 4.350 0.000 0.000 0.278 121 E C -1.728 174.763 176.600 -0.180 0.000 0.969 121 E CA -0.295 56.020 56.400 -0.142 0.000 0.796 121 E CB 1.491 31.085 29.700 -0.176 0.000 1.104 121 E HN 0.651 nan 8.360 nan 0.000 0.395 122 L N 3.959 125.041 121.223 -0.234 0.000 2.469 122 L HA 0.372 4.712 4.340 0.000 0.000 0.256 122 L C -2.094 174.607 176.870 -0.282 0.000 1.006 122 L CA -2.044 52.637 54.840 -0.266 0.000 0.832 122 L CB 2.118 44.008 42.059 -0.283 0.000 1.421 122 L HN 0.282 nan 8.230 nan 0.000 0.410 123 P HA -0.053 nan 4.420 nan 0.000 0.221 123 P C -1.317 175.843 177.300 -0.233 0.000 1.150 123 P CA 1.173 64.087 63.100 -0.310 0.000 0.800 123 P CB 0.110 31.524 31.700 -0.478 0.000 0.787 124 Y N -4.371 115.777 120.300 -0.253 0.000 2.521 124 Y HA 0.754 5.304 4.550 0.000 0.000 0.328 124 Y C -0.312 175.561 175.900 -0.044 0.000 1.151 124 Y CA -1.686 56.304 58.100 -0.183 0.000 1.054 124 Y CB 0.545 38.852 38.460 -0.255 0.000 1.338 124 Y HN -0.137 nan 8.280 nan 0.000 0.453 125 G N 0.231 109.051 108.800 0.033 0.000 2.695 125 G HA2 0.929 4.889 3.960 0.000 0.000 0.290 125 G HA3 0.929 4.889 3.960 0.000 0.000 0.290 125 G C -1.954 172.845 174.900 -0.168 0.000 1.410 125 G CA -0.658 44.454 45.100 0.019 0.000 0.844 125 G HN 1.453 nan 8.290 nan 0.000 0.478 126 A N 0.051 122.751 122.820 -0.201 0.000 2.605 126 A HA 0.752 5.072 4.320 0.000 0.000 0.294 126 A C -1.682 175.793 177.584 -0.183 0.000 1.062 126 A CA -0.683 51.206 52.037 -0.247 0.000 0.682 126 A CB 1.492 20.267 19.000 -0.375 0.000 1.278 126 A HN 0.755 nan 8.150 nan 0.000 0.410 127 H N 0.019 119.090 119.070 0.002 0.000 2.569 127 H HA 0.747 5.303 4.556 0.000 0.000 0.357 127 H C 0.814 176.139 175.328 -0.005 0.000 1.153 127 H CA 0.626 56.688 56.048 0.024 0.000 1.193 127 H CB 1.733 31.512 29.762 0.028 0.000 1.602 127 H HN 1.972 nan 8.280 nan 0.000 0.523 128 G N 0.915 109.788 108.800 0.122 0.000 2.568 128 G HA2 -0.300 3.660 3.960 0.000 0.000 0.222 128 G HA3 -0.300 3.660 3.960 0.000 0.000 0.222 128 G C 0.082 174.997 174.900 0.026 0.000 1.321 128 G CA 0.171 45.239 45.100 -0.053 0.000 0.893 128 G HN 0.533 nan 8.290 nan 0.000 0.569 129 Y N 1.334 121.778 120.300 0.239 0.000 2.439 129 Y HA 0.052 4.602 4.550 0.000 0.000 0.292 129 Y C 3.279 179.390 175.900 0.351 0.000 1.130 129 Y CA 1.674 59.976 58.100 0.338 0.000 1.254 129 Y CB -0.488 38.095 38.460 0.205 0.000 1.000 129 Y HN 0.437 nan 8.280 nan 0.000 0.554 130 S N -0.090 115.813 115.700 0.339 0.000 2.380 130 S HA -0.260 4.210 4.470 0.000 0.000 0.229 130 S C 2.512 177.208 174.600 0.160 0.000 1.043 130 S CA 1.385 59.728 58.200 0.239 0.000 1.038 130 S CB -1.142 62.067 63.200 0.014 0.000 0.872 130 S HN 0.655 nan 8.310 nan 0.000 0.456 131 G N 0.511 109.330 108.800 0.032 0.000 2.485 131 G HA2 -0.213 3.747 3.960 0.000 0.000 0.221 131 G HA3 -0.213 3.747 3.960 0.000 0.000 0.221 131 G C 1.013 175.940 174.900 0.045 0.000 1.115 131 G CA 0.646 45.646 45.100 -0.166 0.000 0.751 131 G HN 0.514 nan 8.290 nan 0.000 0.567 132 F N -0.915 119.083 119.950 0.079 0.000 2.451 132 F HA 0.129 4.656 4.527 0.000 0.000 0.299 132 F C 1.940 177.615 175.800 -0.208 0.000 1.101 132 F CA 0.719 58.675 58.000 -0.073 0.000 1.436 132 F CB 0.063 38.925 39.000 -0.229 0.000 1.074 132 F HN 0.190 nan 8.300 nan 0.000 0.553 133 Y N -2.104 118.323 120.300 0.212 0.000 2.607 133 Y HA -0.001 4.549 4.550 0.000 0.000 0.276 133 Y C 2.571 178.499 175.900 0.047 0.000 1.117 133 Y CA 0.814 58.989 58.100 0.126 0.000 1.273 133 Y CB -0.945 37.572 38.460 0.095 0.000 1.282 133 Y HN -0.056 nan 8.280 nan 0.000 0.514 134 T N -2.074 112.549 114.554 0.115 0.000 2.985 134 T HA -0.094 4.256 4.350 0.000 0.000 0.266 134 T C 1.601 176.246 174.700 -0.091 0.000 1.076 134 T CA 0.859 62.923 62.100 -0.059 0.000 1.135 134 T CB -0.681 68.067 68.868 -0.200 0.000 0.890 134 T HN 0.049 nan 8.240 nan 0.000 0.480 135 F N 3.107 123.107 119.950 0.083 0.000 2.102 135 F HA -0.014 4.513 4.527 0.000 0.000 0.298 135 F C 3.096 178.968 175.800 0.121 0.000 1.105 135 F CA 1.250 59.320 58.000 0.117 0.000 1.239 135 F CB -0.831 38.194 39.000 0.041 0.000 0.991 135 F HN 0.359 nan 8.300 nan 0.000 0.474 136 S N -0.160 115.705 115.700 0.275 0.000 2.406 136 S HA -0.123 4.347 4.470 0.000 0.000 0.228 136 S C 2.123 176.840 174.600 0.195 0.000 1.020 136 S CA 0.655 58.976 58.200 0.202 0.000 0.965 136 S CB -0.969 62.322 63.200 0.152 0.000 0.798 136 S HN 0.386 nan 8.310 nan 0.000 0.488 137 L N 0.944 122.266 121.223 0.165 0.000 1.955 137 L HA -0.071 4.269 4.340 0.000 0.000 0.213 137 L C 2.559 179.530 176.870 0.167 0.000 1.072 137 L CA 1.737 56.675 54.840 0.163 0.000 0.755 137 L CB -0.470 41.616 42.059 0.045 0.000 0.888 137 L HN 0.355 nan 8.230 nan 0.000 0.432 138 L N -0.858 120.343 121.223 -0.037 0.000 2.191 138 L HA -0.234 4.106 4.340 0.000 0.000 0.212 138 L C 1.981 178.789 176.870 -0.104 0.000 1.103 138 L CA 0.815 55.486 54.840 -0.281 0.000 0.769 138 L CB -0.710 40.732 42.059 -1.029 0.000 0.908 138 L HN 0.288 nan 8.230 nan 0.000 0.438 139 D N -1.176 119.299 120.400 0.125 0.000 2.263 139 D HA -0.191 4.450 4.640 0.000 0.000 0.208 139 D C 1.932 178.391 176.300 0.265 0.000 0.971 139 D CA 1.048 55.206 54.000 0.264 0.000 0.867 139 D CB 0.108 41.054 40.800 0.244 0.000 0.929 139 D HN 0.352 nan 8.370 nan 0.000 0.492 140 H N -0.751 118.398 119.070 0.131 0.000 2.334 140 H HA 0.084 4.640 4.556 0.000 0.000 0.315 140 H C 0.791 176.122 175.328 0.005 0.000 1.056 140 H CA 1.277 57.368 56.048 0.072 0.000 1.418 140 H CB -0.224 29.602 29.762 0.107 0.000 1.464 140 H HN 0.094 nan 8.280 nan 0.000 0.587 141 H N -1.145 117.923 119.070 -0.004 0.000 2.555 141 H HA 0.125 4.681 4.556 0.000 0.000 0.283 141 H C -0.800 174.517 175.328 -0.019 0.000 1.037 141 H CA -0.007 55.983 56.048 -0.096 0.000 1.169 141 H CB -0.709 29.000 29.762 -0.089 0.000 1.375 141 H HN 0.249 nan 8.280 nan 0.000 0.582 142 Y N 1.100 121.394 120.300 -0.010 0.000 2.360 142 Y HA 0.525 5.075 4.550 0.000 0.000 0.337 142 Y C -0.706 175.212 175.900 0.030 0.000 1.039 142 Y CA -1.247 56.837 58.100 -0.027 0.000 1.109 142 Y CB 0.838 39.217 38.460 -0.136 0.000 1.201 142 Y HN -0.089 nan 8.280 nan 0.000 0.458 143 R N 6.076 126.050 120.500 -0.877 0.000 2.621 143 R HA 0.299 4.639 4.340 0.000 0.000 0.284 143 R C -2.359 173.414 176.300 -0.877 0.000 0.998 143 R CA -2.439 53.288 56.100 -0.622 0.000 0.895 143 R CB 1.458 31.582 30.300 -0.293 0.000 1.195 143 R HN 0.469 nan 8.270 nan 0.000 0.450 144 P HA -0.142 nan 4.420 nan 0.000 0.215 144 P C 0.422 177.659 177.300 -0.105 0.000 1.153 144 P CA 1.250 64.260 63.100 -0.150 0.000 0.853 144 P CB 0.239 31.942 31.700 0.006 0.000 0.788 145 D N -1.821 118.516 120.400 -0.106 0.000 2.323 145 D HA -0.008 4.632 4.640 0.000 0.000 0.239 145 D C 0.562 176.822 176.300 -0.067 0.000 1.129 145 D CA 0.023 53.988 54.000 -0.060 0.000 0.865 145 D CB -1.071 39.703 40.800 -0.043 0.000 0.913 145 D HN 0.162 nan 8.370 nan 0.000 0.517 146 M N 0.854 120.388 119.600 -0.112 0.000 2.250 146 M HA 0.099 4.579 4.480 0.000 0.000 0.325 146 M C 0.997 177.283 176.300 -0.024 0.000 1.084 146 M CA 0.122 55.373 55.300 -0.082 0.000 1.161 146 M CB 0.800 33.327 32.600 -0.122 0.000 1.481 146 M HN 0.046 nan 8.290 nan 0.000 0.449 147 T N -1.677 112.870 114.554 -0.011 0.000 2.847 147 T HA 0.186 4.536 4.350 0.000 0.000 0.279 147 T C 0.985 175.699 174.700 0.024 0.000 0.984 147 T CA -0.712 61.393 62.100 0.009 0.000 0.988 147 T CB 0.960 69.831 68.868 0.005 0.000 1.040 147 T HN 0.671 nan 8.240 nan 0.000 0.528 148 T N 0.372 114.945 114.554 0.032 0.000 2.746 148 T HA -0.092 4.258 4.350 0.000 0.000 0.267 148 T C 1.810 176.537 174.700 0.045 0.000 1.039 148 T CA 1.786 63.912 62.100 0.043 0.000 1.142 148 T CB -0.475 68.416 68.868 0.038 0.000 0.866 148 T HN 0.846 nan 8.240 nan 0.000 0.444 149 E N 1.459 121.679 120.200 0.033 0.000 2.110 149 E HA -0.139 4.211 4.350 0.000 0.000 0.193 149 E C 2.068 178.688 176.600 0.033 0.000 0.988 149 E CA 1.431 57.851 56.400 0.033 0.000 0.804 149 E CB -0.169 29.543 29.700 0.018 0.000 0.745 149 E HN 0.570 nan 8.360 nan 0.000 0.458 150 E N -0.617 119.596 120.200 0.023 0.000 2.110 150 E HA -0.115 4.235 4.350 0.000 0.000 0.193 150 E C 2.095 178.716 176.600 0.036 0.000 0.988 150 E CA 0.854 57.263 56.400 0.016 0.000 0.804 150 E CB -0.322 29.375 29.700 -0.006 0.000 0.745 150 E HN 0.447 nan 8.360 nan 0.000 0.458 151 G N 1.650 110.481 108.800 0.051 0.000 2.421 151 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 151 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 151 G C 1.604 176.559 174.900 0.090 0.000 1.171 151 G CA 0.462 45.609 45.100 0.078 0.000 0.775 151 G HN 0.091 nan 8.290 nan 0.000 0.543 152 L N 0.483 121.769 121.223 0.105 0.000 2.131 152 L HA -0.069 4.271 4.340 0.000 0.000 0.210 152 L C 2.314 179.298 176.870 0.189 0.000 1.092 152 L CA 1.027 55.978 54.840 0.184 0.000 0.759 152 L CB -0.291 41.886 42.059 0.197 0.000 0.903 152 L HN 0.119 nan 8.230 nan 0.000 0.435 153 D N -0.333 120.122 120.400 0.091 0.000 2.162 153 D HA -0.118 4.522 4.640 0.000 0.000 0.203 153 D C 2.105 178.430 176.300 0.042 0.000 0.967 153 D CA 0.721 54.747 54.000 0.044 0.000 0.840 153 D CB 0.010 40.818 40.800 0.013 0.000 0.972 153 D HN 0.100 nan 8.370 nan 0.000 0.482 154 L N 0.610 121.861 121.223 0.047 0.000 2.083 154 L HA -0.065 4.275 4.340 0.000 0.000 0.209 154 L C 2.156 179.040 176.870 0.024 0.000 1.083 154 L CA 1.177 56.030 54.840 0.021 0.000 0.752 154 L CB -0.470 41.618 42.059 0.049 0.000 0.899 154 L HN 0.036 nan 8.230 nan 0.000 0.433 155 L N -1.066 120.208 121.223 0.085 0.000 2.072 155 L HA -0.209 4.131 4.340 0.000 0.000 0.205 155 L C 2.561 179.554 176.870 0.206 0.000 1.079 155 L CA 1.193 56.095 54.840 0.103 0.000 0.752 155 L CB -0.432 41.681 42.059 0.089 0.000 0.906 155 L HN 0.247 nan 8.230 nan 0.000 0.436 156 K N 0.087 120.675 120.400 0.314 0.000 2.113 156 K HA -0.256 4.064 4.320 0.000 0.000 0.208 156 K C 2.135 178.784 176.600 0.082 0.000 1.047 156 K CA 1.440 57.863 56.287 0.226 0.000 0.928 156 K CB -0.052 32.432 32.500 -0.028 0.000 0.716 156 K HN 0.066 nan 8.250 nan 0.000 0.446 157 L N 0.941 122.175 121.223 0.019 0.000 2.046 157 L HA -0.191 4.149 4.340 0.000 0.000 0.208 157 L C 2.232 179.079 176.870 -0.038 0.000 1.077 157 L CA 1.557 56.365 54.840 -0.053 0.000 0.747 157 L CB -0.638 41.332 42.059 -0.148 0.000 0.896 157 L HN 0.317 nan 8.230 nan 0.000 0.432 158 C N -2.173 117.116 119.300 -0.019 0.000 2.453 158 C HA -0.105 4.355 4.460 0.000 0.000 0.277 158 C C 2.722 177.722 174.990 0.018 0.000 1.262 158 C CA 0.757 59.762 59.018 -0.021 0.000 1.718 158 C CB -0.723 26.989 27.740 -0.047 0.000 2.031 158 C HN 0.413 nan 8.230 nan 0.000 0.480 159 V N 0.765 120.727 119.914 0.081 0.000 2.407 159 V HA -0.283 3.837 4.120 0.000 0.000 0.248 159 V C 2.461 178.652 176.094 0.162 0.000 1.055 159 V CA 1.921 64.320 62.300 0.164 0.000 1.049 159 V CB -0.857 31.139 31.823 0.289 0.000 0.662 159 V HN 0.636 nan 8.190 nan 0.000 0.455 160 Q N -0.398 119.455 119.800 0.090 0.000 2.084 160 Q HA -0.265 4.075 4.340 0.000 0.000 0.202 160 Q C 2.343 178.351 176.000 0.014 0.000 0.978 160 Q CA 1.772 57.601 55.803 0.043 0.000 0.844 160 Q CB -0.220 28.522 28.738 0.007 0.000 0.898 160 Q HN 0.616 nan 8.270 nan 0.000 0.426 161 E N 1.212 121.407 120.200 -0.009 0.000 2.085 161 E HA -0.162 4.188 4.350 0.000 0.000 0.194 161 E C 1.771 178.292 176.600 -0.132 0.000 0.994 161 E CA 1.136 57.503 56.400 -0.054 0.000 0.801 161 E CB -0.243 29.438 29.700 -0.033 0.000 0.743 161 E HN 0.309 nan 8.360 nan 0.000 0.453 162 L N 0.145 121.325 121.223 -0.071 0.000 2.093 162 L HA -0.111 4.229 4.340 0.000 0.000 0.208 162 L C 2.359 179.306 176.870 0.128 0.000 1.085 162 L CA 1.500 56.306 54.840 -0.057 0.000 0.755 162 L CB -0.396 41.669 42.059 0.011 0.000 0.904 162 L HN 0.178 nan 8.230 nan 0.000 0.435 163 E N -0.200 120.097 120.200 0.163 0.000 2.347 163 E HA -0.202 4.148 4.350 0.000 0.000 0.196 163 E C 2.005 178.585 176.600 -0.032 0.000 1.008 163 E CA 0.584 57.004 56.400 0.033 0.000 0.852 163 E CB 0.185 29.859 29.700 -0.043 0.000 0.783 163 E HN 0.341 nan 8.360 nan 0.000 0.505 164 K N 0.388 120.762 120.400 -0.044 0.000 2.099 164 K HA 0.005 4.325 4.320 0.000 0.000 0.203 164 K C 1.918 178.474 176.600 -0.074 0.000 1.047 164 K CA 0.498 56.752 56.287 -0.055 0.000 0.963 164 K CB 0.400 32.873 32.500 -0.046 0.000 0.759 164 K HN -0.106 nan 8.250 nan 0.000 0.451 165 R N -0.213 120.193 120.500 -0.157 0.000 2.206 165 R HA 0.201 4.541 4.340 0.000 0.000 0.198 165 R C 0.738 176.942 176.300 -0.159 0.000 0.986 165 R CA 0.129 56.120 56.100 -0.180 0.000 1.029 165 R CB 0.053 30.185 30.300 -0.279 0.000 0.966 165 R HN 0.226 nan 8.270 nan 0.000 0.487 166 M N 1.803 121.285 119.600 -0.198 0.000 2.245 166 M HA 0.087 4.567 4.480 0.000 0.000 0.344 166 M C -1.222 175.107 176.300 0.048 0.000 1.170 166 M CA -1.241 54.055 55.300 -0.007 0.000 1.135 166 M CB 0.116 32.772 32.600 0.093 0.000 1.574 166 M HN -0.216 nan 8.290 nan 0.000 0.452 167 P HA -0.006 nan 4.420 nan 0.000 0.215 167 P C 0.341 177.671 177.300 0.050 0.000 1.157 167 P CA 1.163 64.285 63.100 0.037 0.000 0.863 167 P CB 0.206 31.914 31.700 0.014 0.000 0.787 168 M N -0.435 119.222 119.600 0.095 0.000 2.283 168 M HA 0.149 4.629 4.480 0.000 0.000 0.314 168 M C 0.079 176.439 176.300 0.101 0.000 1.153 168 M CA -0.304 55.057 55.300 0.102 0.000 1.084 168 M CB 0.332 33.016 32.600 0.139 0.000 1.468 168 M HN -0.182 nan 8.290 nan 0.000 0.474 169 D N 2.071 122.495 120.400 0.039 0.000 2.456 169 D HA 0.182 4.822 4.640 0.000 0.000 0.219 169 D C 0.193 176.484 176.300 -0.016 0.000 1.126 169 D CA -0.406 53.552 54.000 -0.070 0.000 0.890 169 D CB 0.096 40.853 40.800 -0.072 0.000 1.025 169 D HN 0.439 nan 8.370 nan 0.000 0.511 170 F N 1.692 121.651 119.950 0.014 0.000 2.811 170 F HA 0.266 4.793 4.527 0.000 0.000 0.301 170 F C 0.983 176.790 175.800 0.012 0.000 1.151 170 F CA -0.648 57.362 58.000 0.018 0.000 1.412 170 F CB -0.123 38.889 39.000 0.021 0.000 1.113 170 F HN 0.020 nan 8.300 nan 0.000 0.579 171 K N 1.105 121.396 120.400 -0.182 0.000 3.117 171 K HA -0.140 4.180 4.320 0.000 0.000 0.269 171 K C 0.783 177.366 176.600 -0.029 0.000 1.098 171 K CA 0.741 56.966 56.287 -0.103 0.000 0.785 171 K CB -2.125 30.375 32.500 0.000 0.000 1.242 171 K HN 1.108 nan 8.250 nan 0.000 0.491 172 G N -1.824 106.905 108.800 -0.119 0.000 2.796 172 G HA2 -0.189 3.771 3.960 0.000 0.000 0.226 172 G HA3 -0.189 3.771 3.960 0.000 0.000 0.226 172 G C -0.054 175.044 174.900 0.329 0.000 1.381 172 G CA 0.186 45.374 45.100 0.147 0.000 0.867 172 G HN 1.136 nan 8.290 nan 0.000 0.552 173 V N -2.586 117.459 119.914 0.218 0.000 3.155 173 V HA 0.893 5.013 4.120 0.000 0.000 0.313 173 V C 0.326 176.407 176.094 -0.021 0.000 1.162 173 V CA -1.349 60.993 62.300 0.069 0.000 1.048 173 V CB 2.096 33.894 31.823 -0.042 0.000 1.092 173 V HN 1.110 nan 8.190 nan 0.000 0.447 174 I N 1.340 121.861 120.570 -0.082 0.000 2.406 174 I HA 0.571 4.741 4.170 0.000 0.000 0.290 174 I C -0.854 175.161 176.117 -0.170 0.000 0.999 174 I CA -0.859 60.386 61.300 -0.092 0.000 1.124 174 I CB 2.058 40.023 38.000 -0.058 0.000 1.289 174 I HN 0.469 nan 8.210 nan 0.000 0.441 175 V N 6.822 126.611 119.914 -0.207 0.000 2.483 175 V HA 0.496 4.616 4.120 0.000 0.000 0.295 175 V C -0.153 175.871 176.094 -0.116 0.000 1.035 175 V CA -0.709 61.448 62.300 -0.240 0.000 0.896 175 V CB 1.866 33.433 31.823 -0.426 0.000 0.986 175 V HN 0.649 nan 8.190 nan 0.000 0.447 176 K N 4.425 124.771 120.400 -0.090 0.000 2.469 176 K HA 0.706 5.026 4.320 0.000 0.000 0.254 176 K C -1.493 175.094 176.600 -0.022 0.000 0.939 176 K CA -0.720 55.541 56.287 -0.044 0.000 0.812 176 K CB 2.931 35.408 32.500 -0.038 0.000 1.301 176 K HN 0.474 nan 8.250 nan 0.000 0.433 177 I N 1.987 122.556 120.570 -0.002 0.000 2.474 177 I HA 0.371 4.541 4.170 0.000 0.000 0.294 177 I C -0.677 175.457 176.117 0.029 0.000 1.005 177 I CA -1.290 60.020 61.300 0.017 0.000 1.113 177 I CB 2.020 40.032 38.000 0.020 0.000 1.289 177 I HN 0.162 nan 8.210 nan 0.000 0.436 178 V N 4.965 124.913 119.914 0.057 0.000 2.409 178 V HA 0.485 4.605 4.120 0.000 0.000 0.291 178 V C -0.819 175.349 176.094 0.123 0.000 1.020 178 V CA -0.334 62.022 62.300 0.092 0.000 0.848 178 V CB 1.634 33.529 31.823 0.120 0.000 0.990 178 V HN 0.947 nan 8.190 nan 0.000 0.430 179 D N 2.563 122.998 120.400 0.059 0.000 2.768 179 D HA 0.243 4.883 4.640 0.000 0.000 0.327 179 D C 0.778 176.765 176.300 -0.522 0.000 1.302 179 D CA -0.581 53.317 54.000 -0.169 0.000 0.897 179 D CB 0.860 41.566 40.800 -0.156 0.000 1.420 179 D HN 0.374 nan 8.370 nan 0.000 0.494 180 K N -0.745 118.862 120.400 -1.322 0.000 2.304 180 K HA -0.167 4.153 4.320 0.000 0.000 0.204 180 K C -0.317 176.128 176.600 -0.258 0.000 1.044 180 K CA 1.207 56.890 56.287 -1.007 0.000 0.932 180 K CB -0.522 31.529 32.500 -0.749 0.000 0.735 180 K HN 0.399 nan 8.250 nan 0.000 0.468 184 I N 1.209 121.749 120.570 -0.050 0.000 2.433 184 I HA 0.635 4.805 4.170 0.000 0.000 0.292 184 I C 0.068 176.173 176.117 -0.021 0.000 1.001 184 I CA -0.798 60.491 61.300 -0.019 0.000 1.119 184 I CB 2.209 40.197 38.000 -0.019 0.000 1.289 184 I HN 0.731 nan 8.210 nan 0.000 0.438 185 R N 4.333 124.827 120.500 -0.010 0.000 2.774 185 R HA 0.589 4.929 4.340 0.000 0.000 0.272 185 R C -1.378 174.919 176.300 -0.005 0.000 1.000 185 R CA -1.013 55.082 56.100 -0.009 0.000 0.906 185 R CB 1.837 32.133 30.300 -0.006 0.000 1.227 185 R HN 0.566 nan 8.270 nan 0.000 0.468 186 Q N 1.745 121.543 119.800 -0.003 0.000 2.307 186 Q HA 0.301 4.641 4.340 0.000 0.000 0.262 186 Q C -0.991 175.017 176.000 0.012 0.000 0.961 186 Q CA -0.883 54.918 55.803 -0.003 0.000 0.882 186 Q CB 2.014 30.749 28.738 -0.005 0.000 1.264 186 Q HN 0.567 nan 8.270 nan 0.000 0.446 187 V N 5.621 125.547 119.914 0.020 0.000 2.242 187 V HA -0.039 4.081 4.120 0.000 0.000 0.242 187 V C 0.631 176.771 176.094 0.076 0.000 1.240 187 V CA 0.099 62.435 62.300 0.060 0.000 1.211 187 V CB -0.286 31.599 31.823 0.103 0.000 1.338 187 V HN 0.887 nan 8.190 nan 0.000 0.499 188 D N 2.537 122.970 120.400 0.055 0.000 2.384 188 D HA -0.157 4.483 4.640 0.000 0.000 0.222 188 D C 0.536 176.880 176.300 0.074 0.000 0.976 188 D CA 0.654 54.686 54.000 0.054 0.000 0.915 188 D CB -0.010 40.810 40.800 0.033 0.000 0.896 188 D HN 0.679 nan 8.370 nan 0.000 0.523 189 D N -0.871 119.585 120.400 0.093 0.000 2.460 189 D HA 0.111 4.751 4.640 0.000 0.000 0.268 189 D C -0.606 175.775 176.300 0.135 0.000 1.153 189 D CA -0.849 53.202 54.000 0.085 0.000 0.929 189 D CB -0.122 40.702 40.800 0.041 0.000 1.015 189 D HN 0.120 nan 8.370 nan 0.000 0.502 190 F N 0.824 120.776 119.950 0.002 0.000 2.880 190 F HA 0.103 4.630 4.527 0.000 0.000 0.346 190 F C 1.479 177.282 175.800 0.005 0.000 1.054 190 F CA -0.013 57.990 58.000 0.005 0.000 1.151 190 F CB 0.719 39.725 39.000 0.009 0.000 1.066 190 F HN -0.048 nan 8.300 nan 0.000 0.566 191 Q N 1.367 121.254 119.800 0.145 0.000 2.561 191 Q HA 0.248 4.588 4.340 0.000 0.000 0.217 191 Q C 0.226 176.217 176.000 -0.016 0.000 0.980 191 Q CA 0.913 56.762 55.803 0.078 0.000 0.927 191 Q CB -0.017 28.756 28.738 0.058 0.000 0.980 191 Q HN 0.289 nan 8.270 nan 0.000 0.525 192 A N -0.371 122.396 122.820 -0.087 0.000 2.012 192 A HA 0.088 4.408 4.320 0.000 0.000 0.237 192 A C -0.708 176.782 177.584 -0.157 0.000 1.940 192 A CA -0.665 51.300 52.037 -0.119 0.000 1.903 192 A CB -0.353 18.608 19.000 -0.065 0.000 0.745 192 A HN 0.140 nan 8.150 nan 0.000 0.926 193 Q N 0.000 119.626 119.800 -0.291 0.000 2.315 193 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 193 Q CA 0.000 55.644 55.803 -0.265 0.000 1.022 193 Q CB 0.000 28.517 28.738 -0.369 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481