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 2zcy_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 0.000 176.370 176.300 0.116 0.000 1.140 -1 M CA 0.000 55.379 55.300 0.132 0.000 0.988 -1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 I N 1.462 121.964 120.570 -0.113 0.000 2.304 2 I HA 0.351 4.521 4.170 0.000 0.000 0.291 2 I C -0.203 175.823 176.117 -0.152 0.000 1.018 2 I CA -0.335 60.838 61.300 -0.211 0.000 1.260 2 I CB 0.473 38.160 38.000 -0.522 0.000 1.390 2 I HN 0.262 nan 8.210 nan 0.000 0.475 3 I N 8.095 128.606 120.570 -0.099 0.000 2.448 3 I HA 0.405 4.575 4.170 0.000 0.000 0.281 3 I C -0.298 175.759 176.117 -0.100 0.000 1.027 3 I CA -0.154 61.102 61.300 -0.072 0.000 1.111 3 I CB 1.276 39.291 38.000 0.026 0.000 1.236 3 I HN 0.302 nan 8.210 nan 0.000 0.452 4 L N 5.250 126.399 121.223 -0.123 0.000 2.341 4 L HA 0.974 5.314 4.340 0.000 0.000 0.267 4 L C 0.189 177.007 176.870 -0.088 0.000 1.009 4 L CA -0.743 54.021 54.840 -0.126 0.000 0.819 4 L CB 2.289 44.264 42.059 -0.140 0.000 1.323 4 L HN 0.625 nan 8.230 nan 0.000 0.425 5 G N 2.051 110.815 108.800 -0.060 0.000 2.731 5 G HA2 0.663 4.623 3.960 0.000 0.000 0.298 5 G HA3 0.663 4.623 3.960 0.000 0.000 0.298 5 G C -1.974 172.942 174.900 0.028 0.000 1.424 5 G CA -0.306 44.781 45.100 -0.021 0.000 1.029 5 G HN 0.551 nan 8.290 nan 0.000 0.518 6 I N 1.566 122.166 120.570 0.050 0.000 2.548 6 I HA 0.591 4.761 4.170 0.000 0.000 0.287 6 I C -0.515 175.679 176.117 0.128 0.000 1.103 6 I CA -1.115 60.253 61.300 0.114 0.000 1.049 6 I CB 1.731 39.803 38.000 0.121 0.000 1.232 6 I HN 0.512 nan 8.210 nan 0.000 0.429 7 R N 7.806 128.394 120.500 0.147 0.000 2.204 7 R HA 0.502 4.842 4.340 0.000 0.000 0.341 7 R C -0.421 176.031 176.300 0.253 0.000 1.035 7 R CA -0.484 55.704 56.100 0.146 0.000 0.887 7 R CB 0.826 31.168 30.300 0.070 0.000 1.114 7 R HN 0.631 nan 8.270 nan 0.000 0.473 8 V N 1.776 121.806 119.914 0.193 0.000 5.049 8 V HA 0.262 4.382 4.120 0.000 0.000 0.272 8 V C 0.178 176.340 176.094 0.114 0.000 1.299 8 V CA -0.570 61.827 62.300 0.160 0.000 0.684 8 V CB -0.156 31.728 31.823 0.102 0.000 1.251 8 V HN 0.679 nan 8.190 nan 0.000 0.380 9 Q N 0.302 120.144 119.800 0.070 0.000 2.262 9 Q HA 0.201 4.541 4.340 0.000 0.000 0.272 9 Q C 0.654 176.711 176.000 0.095 0.000 1.076 9 Q CA 0.806 56.646 55.803 0.062 0.000 0.905 9 Q CB -0.056 28.703 28.738 0.036 0.000 1.182 9 Q HN 0.688 nan 8.270 nan 0.000 0.390 10 K N 1.289 121.653 120.400 -0.060 0.000 7.912 10 K HA -0.359 3.961 4.320 0.000 0.000 0.411 10 K C 0.215 176.760 176.600 -0.091 0.000 0.571 10 K CA 2.349 58.596 56.287 -0.067 0.000 1.414 10 K CB -1.699 30.753 32.500 -0.081 0.000 0.802 10 K HN 0.811 nan 8.250 nan 0.000 1.004 11 S N 0.260 116.067 115.700 0.177 0.000 2.718 11 S HA 0.634 5.104 4.470 0.000 0.000 0.300 11 S C -0.290 174.391 174.600 0.134 0.000 1.117 11 S CA -1.022 57.279 58.200 0.168 0.000 1.002 11 S CB 2.334 65.589 63.200 0.092 0.000 1.092 11 S HN 0.170 nan 8.310 nan 0.000 0.542 12 V N 1.509 121.495 119.914 0.119 0.000 2.604 12 V HA 0.522 4.643 4.120 0.000 0.000 0.305 12 V C -0.600 175.532 176.094 0.062 0.000 1.043 12 V CA -0.714 61.638 62.300 0.086 0.000 0.888 12 V CB 1.333 33.200 31.823 0.074 0.000 0.995 12 V HN 0.865 nan 8.190 nan 0.000 0.429 13 I N 5.258 125.856 120.570 0.047 0.000 2.433 13 I HA 0.519 4.689 4.170 0.000 0.000 0.292 13 I C -0.845 175.263 176.117 -0.014 0.000 1.001 13 I CA -0.511 60.798 61.300 0.016 0.000 1.119 13 I CB 1.763 39.774 38.000 0.019 0.000 1.289 13 I HN 0.305 nan 8.210 nan 0.000 0.438 14 L N 5.732 126.929 121.223 -0.042 0.000 2.333 14 L HA 0.767 5.107 4.340 0.000 0.000 0.280 14 L C -0.169 176.627 176.870 -0.123 0.000 1.004 14 L CA -0.609 54.191 54.840 -0.067 0.000 0.820 14 L CB 1.927 43.957 42.059 -0.049 0.000 1.247 14 L HN 0.683 nan 8.230 nan 0.000 0.416 15 A N 2.294 125.024 122.820 -0.149 0.000 2.331 15 A HA 0.852 5.172 4.320 0.000 0.000 0.320 15 A C -0.613 176.867 177.584 -0.174 0.000 1.138 15 A CA -0.428 51.485 52.037 -0.207 0.000 0.790 15 A CB 1.424 20.268 19.000 -0.259 0.000 1.206 15 A HN 0.587 nan 8.150 nan 0.000 0.470 16 S N 1.244 116.846 115.700 -0.163 0.000 2.677 16 S HA 0.480 4.950 4.470 0.000 0.000 0.283 16 S C -0.023 174.520 174.600 -0.095 0.000 1.159 16 S CA -0.522 57.592 58.200 -0.143 0.000 1.001 16 S CB 1.491 64.596 63.200 -0.159 0.000 1.032 16 S HN 1.257 nan 8.310 nan 0.000 0.487 17 S N 2.647 118.293 115.700 -0.090 0.000 2.561 17 S HA 0.079 4.549 4.470 0.000 0.000 0.294 17 S C 0.630 175.274 174.600 0.074 0.000 1.294 17 S CA -0.199 58.030 58.200 0.048 0.000 1.055 17 S CB 0.414 63.647 63.200 0.055 0.000 0.819 17 S HN 0.745 nan 8.310 nan 0.000 0.503 18 K N 0.894 121.372 120.400 0.130 0.000 2.379 18 K HA 0.228 4.548 4.320 0.000 0.000 0.194 18 K C 0.838 177.486 176.600 0.080 0.000 1.031 18 K CA 0.417 56.752 56.287 0.079 0.000 1.037 18 K CB 0.151 32.693 32.500 0.070 0.000 0.824 18 K HN 0.758 nan 8.250 nan 0.000 0.516 19 A N 1.409 124.296 122.820 0.112 0.000 2.371 19 A HA 0.365 4.685 4.320 0.000 0.000 0.257 19 A C -0.217 177.416 177.584 0.082 0.000 1.089 19 A CA -0.190 51.901 52.037 0.090 0.000 0.794 19 A CB 0.656 19.718 19.000 0.103 0.000 1.029 19 A HN -0.010 nan 8.150 nan 0.000 0.488 20 V N 2.821 122.775 119.914 0.066 0.000 2.445 20 V HA 0.363 4.483 4.120 0.000 0.000 0.283 20 V C -0.271 175.855 176.094 0.055 0.000 1.014 20 V CA -0.356 61.983 62.300 0.064 0.000 0.852 20 V CB 1.470 33.330 31.823 0.060 0.000 1.021 20 V HN 0.968 nan 8.190 nan 0.000 0.435 21 T N 5.160 119.748 114.554 0.057 0.000 2.823 21 T HA 0.602 4.952 4.350 0.000 0.000 0.279 21 T C -0.253 174.473 174.700 0.043 0.000 0.998 21 T CA -0.773 61.356 62.100 0.047 0.000 0.994 21 T CB 1.529 70.427 68.868 0.051 0.000 0.960 21 T HN 0.335 nan 8.240 nan 0.000 0.448 22 R N 2.216 122.737 120.500 0.035 0.000 2.412 22 R HA 0.548 4.888 4.340 0.000 0.000 0.304 22 R C 1.036 177.352 176.300 0.026 0.000 1.066 22 R CA -0.041 56.077 56.100 0.031 0.000 0.923 22 R CB 0.682 30.998 30.300 0.028 0.000 1.156 22 R HN 1.056 nan 8.270 nan 0.000 0.513 23 G N 2.635 111.451 108.800 0.026 0.000 2.846 23 G HA2 -0.407 3.553 3.960 0.000 0.000 0.317 23 G HA3 -0.407 3.553 3.960 0.000 0.000 0.317 23 G C 0.726 175.638 174.900 0.021 0.000 1.210 23 G CA 0.567 45.681 45.100 0.022 0.000 0.972 23 G HN 0.505 nan 8.290 nan 0.000 0.567 24 I N 2.238 122.818 120.570 0.017 0.000 3.427 24 I HA 0.439 4.609 4.170 0.000 0.000 0.288 24 I C 0.830 176.956 176.117 0.015 0.000 1.249 24 I CA 1.240 62.549 61.300 0.015 0.000 1.421 24 I CB 0.286 38.293 38.000 0.011 0.000 1.086 24 I HN 0.370 nan 8.210 nan 0.000 0.448 25 S N -0.319 115.391 115.700 0.017 0.000 2.513 25 S HA 0.556 5.026 4.470 0.000 0.000 0.299 25 S C -0.608 174.005 174.600 0.021 0.000 1.087 25 S CA -0.657 57.553 58.200 0.016 0.000 1.012 25 S CB 2.284 65.493 63.200 0.015 0.000 1.044 25 S HN -0.155 nan 8.310 nan 0.000 0.485 26 V N 4.132 124.058 119.914 0.019 0.000 2.389 26 V HA 0.177 4.297 4.120 0.000 0.000 0.264 26 V C 0.879 176.987 176.094 0.023 0.000 1.049 26 V CA -0.095 62.219 62.300 0.024 0.000 0.932 26 V CB 0.248 32.082 31.823 0.019 0.000 1.011 26 V HN 0.850 nan 8.190 nan 0.000 0.475 27 L N 3.414 124.653 121.223 0.028 0.000 2.375 27 L HA 0.284 4.624 4.340 0.000 0.000 0.215 27 L C 0.971 177.857 176.870 0.028 0.000 1.108 27 L CA 0.782 55.638 54.840 0.027 0.000 0.830 27 L CB -0.052 42.025 42.059 0.029 0.000 0.959 27 L HN 0.546 nan 8.230 nan 0.000 0.457 28 K N 0.107 120.526 120.400 0.032 0.000 2.562 28 K HA 0.138 4.458 4.320 0.000 0.000 0.267 28 K C -1.307 175.314 176.600 0.035 0.000 0.938 28 K CA -0.349 55.957 56.287 0.032 0.000 0.840 28 K CB 1.785 34.308 32.500 0.037 0.000 1.390 28 K HN -0.100 nan 8.250 nan 0.000 0.428 29 D N 0.249 120.667 120.400 0.030 0.000 2.513 29 D HA 0.030 4.670 4.640 0.000 0.000 0.222 29 D C 0.096 176.417 176.300 0.035 0.000 1.210 29 D CA -0.116 53.903 54.000 0.031 0.000 0.825 29 D CB 0.506 41.317 40.800 0.019 0.000 1.037 29 D HN 0.310 nan 8.370 nan 0.000 0.506 30 S N -1.032 114.689 115.700 0.034 0.000 2.952 30 S HA 0.164 4.634 4.470 0.000 0.000 0.251 30 S C -0.185 174.433 174.600 0.030 0.000 1.021 30 S CA -0.785 57.434 58.200 0.031 0.000 1.067 30 S CB -0.056 63.159 63.200 0.026 0.000 1.002 30 S HN 0.029 nan 8.310 nan 0.000 0.574 31 D N 2.435 122.856 120.400 0.035 0.000 2.390 31 D HA 0.231 4.871 4.640 0.000 0.000 0.249 31 D C -0.726 175.581 176.300 0.012 0.000 1.144 31 D CA 0.276 54.297 54.000 0.035 0.000 0.880 31 D CB 0.709 41.539 40.800 0.050 0.000 1.182 31 D HN 0.142 nan 8.370 nan 0.000 0.451 32 D N 3.197 123.601 120.400 0.006 0.000 2.443 32 D HA 0.123 4.763 4.640 0.000 0.000 0.221 32 D C -0.534 175.712 176.300 -0.091 0.000 1.097 32 D CA -0.505 53.474 54.000 -0.035 0.000 0.865 32 D CB 0.577 41.369 40.800 -0.014 0.000 1.034 32 D HN 0.299 nan 8.370 nan 0.000 0.511 33 K N 2.347 122.617 120.400 -0.216 0.000 3.216 33 K HA 0.153 4.473 4.320 0.000 0.000 0.277 33 K C 0.087 176.102 176.600 -0.976 0.000 1.246 33 K CA -0.012 55.926 56.287 -0.581 0.000 1.227 33 K CB 0.373 32.595 32.500 -0.462 0.000 1.487 33 K HN 0.184 nan 8.250 nan 0.000 0.341 34 T N -0.109 114.140 114.554 -0.508 0.000 2.883 34 T HA 0.483 4.833 4.350 0.000 0.000 0.301 34 T C -1.598 173.141 174.700 0.064 0.000 1.158 34 T CA -0.895 61.044 62.100 -0.269 0.000 1.007 34 T CB 1.097 69.876 68.868 -0.148 0.000 1.186 34 T HN 0.074 nan 8.240 nan 0.000 0.499 35 R N 2.388 122.972 120.500 0.140 0.000 2.564 35 R HA 0.302 4.642 4.340 0.000 0.000 0.284 35 R C -1.066 175.283 176.300 0.082 0.000 1.031 35 R CA -0.713 55.476 56.100 0.149 0.000 0.904 35 R CB 1.852 32.276 30.300 0.207 0.000 1.199 35 R HN 0.752 nan 8.270 nan 0.000 0.443 36 Q N 3.646 123.475 119.800 0.048 0.000 2.294 36 Q HA 0.243 4.583 4.340 0.000 0.000 0.257 36 Q C 0.303 176.315 176.000 0.019 0.000 0.955 36 Q CA -0.117 55.702 55.803 0.026 0.000 0.936 36 Q CB 0.869 29.610 28.738 0.005 0.000 1.188 36 Q HN 0.641 nan 8.270 nan 0.000 0.420 37 L N 2.158 123.394 121.223 0.022 0.000 2.209 37 L HA 0.113 4.453 4.340 0.000 0.000 0.207 37 L C 0.673 177.541 176.870 -0.004 0.000 1.094 37 L CA 0.352 55.194 54.840 0.005 0.000 0.790 37 L CB -0.025 42.042 42.059 0.013 0.000 0.932 37 L HN 0.671 nan 8.230 nan 0.000 0.447 38 S N -3.178 112.525 115.700 0.005 0.000 2.615 38 S HA 0.349 4.819 4.470 0.000 0.000 0.269 38 S C -2.370 172.211 174.600 -0.031 0.000 1.161 38 S CA -1.056 57.145 58.200 0.000 0.000 0.817 38 S CB 1.418 64.634 63.200 0.027 0.000 1.131 38 S HN -0.260 nan 8.310 nan 0.000 0.467 39 P HA -0.175 nan 4.420 nan 0.000 0.217 39 P C 0.333 177.381 177.300 -0.420 0.000 1.148 39 P CA 1.798 64.740 63.100 -0.263 0.000 0.834 39 P CB -0.373 31.134 31.700 -0.322 0.000 0.783 40 H N -2.327 116.767 119.070 0.039 0.000 2.581 40 H HA 0.317 4.873 4.556 0.000 0.000 0.275 40 H C -0.267 175.112 175.328 0.084 0.000 1.126 40 H CA -0.046 56.046 56.048 0.073 0.000 1.097 40 H CB 0.337 30.166 29.762 0.112 0.000 1.626 40 H HN -0.048 nan 8.280 nan 0.000 0.565 41 T N 1.589 116.215 114.554 0.119 0.000 2.881 41 T HA 0.371 4.721 4.350 0.000 0.000 0.291 41 T C -1.183 173.561 174.700 0.073 0.000 0.990 41 T CA -0.566 61.599 62.100 0.107 0.000 0.976 41 T CB 1.691 70.615 68.868 0.094 0.000 0.970 41 T HN 0.021 nan 8.240 nan 0.000 0.438 42 L N 3.665 124.936 121.223 0.080 0.000 2.346 42 L HA 0.827 5.167 4.340 0.000 0.000 0.274 42 L C -0.929 175.990 176.870 0.081 0.000 1.007 42 L CA -0.793 54.085 54.840 0.063 0.000 0.818 42 L CB 1.812 43.896 42.059 0.043 0.000 1.284 42 L HN 0.752 nan 8.230 nan 0.000 0.424 43 M N 3.734 123.386 119.600 0.087 0.000 2.259 43 M HA 0.580 5.060 4.480 0.000 0.000 0.304 43 M C -1.023 175.336 176.300 0.099 0.000 1.019 43 M CA -0.340 55.034 55.300 0.125 0.000 0.922 43 M CB 1.818 34.518 32.600 0.168 0.000 1.600 43 M HN 0.788 nan 8.290 nan 0.000 0.433 44 S N 3.830 119.561 115.700 0.051 0.000 2.608 44 S HA 0.910 5.380 4.470 0.000 0.000 0.291 44 S C -0.820 173.785 174.600 0.007 0.000 1.146 44 S CA -0.615 57.509 58.200 -0.126 0.000 1.043 44 S CB 1.333 64.469 63.200 -0.107 0.000 1.037 44 S HN 0.628 nan 8.310 nan 0.000 0.520 45 F N -1.840 118.155 119.950 0.075 0.000 2.645 45 F HA 0.963 5.490 4.527 0.000 0.000 0.310 45 F C -0.716 175.109 175.800 0.043 0.000 1.102 45 F CA -1.318 56.727 58.000 0.074 0.000 0.952 45 F CB 1.155 40.208 39.000 0.088 0.000 1.326 45 F HN 0.948 nan 8.300 nan 0.000 0.456 46 A N 0.664 123.661 122.820 0.294 0.000 2.594 46 A HA 0.985 5.305 4.320 0.000 0.000 0.295 46 A C -0.332 177.297 177.584 0.074 0.000 1.071 46 A CA -0.171 51.967 52.037 0.169 0.000 0.685 46 A CB 1.203 20.245 19.000 0.071 0.000 1.285 46 A HN 2.517 nan 8.150 nan 0.000 0.405 47 G N -0.037 108.791 108.800 0.045 0.000 2.403 47 G HA2 0.463 4.423 3.960 0.000 0.000 0.223 47 G HA3 0.463 4.423 3.960 0.000 0.000 0.223 47 G C -0.832 174.061 174.900 -0.012 0.000 1.287 47 G CA -0.007 45.075 45.100 -0.029 0.000 0.982 47 G HN 1.255 nan 8.290 nan 0.000 0.471 48 E N 1.148 121.328 120.200 -0.034 0.000 2.452 48 E HA 0.520 4.870 4.350 0.000 0.000 0.261 48 E C 1.577 178.186 176.600 0.015 0.000 0.987 48 E CA 1.214 57.605 56.400 -0.015 0.000 0.926 48 E CB 1.002 30.688 29.700 -0.023 0.000 0.934 48 E HN 1.387 nan 8.360 nan 0.000 0.452 49 A N 4.268 127.100 122.820 0.020 0.000 1.909 49 A HA -0.269 4.051 4.320 0.000 0.000 0.221 49 A C 1.910 179.515 177.584 0.034 0.000 1.223 49 A CA 2.623 54.680 52.037 0.033 0.000 0.658 49 A CB -1.367 17.649 19.000 0.027 0.000 0.831 49 A HN 0.750 nan 8.150 nan 0.000 0.462 50 G N -1.090 107.729 108.800 0.031 0.000 2.447 50 G HA2 -0.036 3.925 3.960 0.000 0.000 0.211 50 G HA3 -0.036 3.925 3.960 0.000 0.000 0.211 50 G C 1.047 175.979 174.900 0.054 0.000 1.184 50 G CA 0.997 46.120 45.100 0.038 0.000 0.813 50 G HN 0.463 nan 8.290 nan 0.000 0.540 51 D N 0.741 121.193 120.400 0.087 0.000 2.172 51 D HA -0.144 4.496 4.640 0.000 0.000 0.196 51 D C 2.419 178.747 176.300 0.047 0.000 0.999 51 D CA 1.480 55.592 54.000 0.186 0.000 0.856 51 D CB -0.896 40.045 40.800 0.236 0.000 0.934 51 D HN 0.194 nan 8.370 nan 0.000 0.453 52 T N 0.581 115.114 114.554 -0.034 0.000 2.536 52 T HA -0.185 4.165 4.350 0.000 0.000 0.263 52 T C 2.136 176.542 174.700 -0.491 0.000 1.115 52 T CA 1.947 63.937 62.100 -0.183 0.000 1.180 52 T CB -0.422 68.424 68.868 -0.036 0.000 0.864 52 T HN -0.020 nan 8.240 nan 0.000 0.419 53 V N 1.403 121.103 119.914 -0.357 0.000 2.379 53 V HA -0.107 4.013 4.120 0.000 0.000 0.245 53 V C 2.777 178.754 176.094 -0.195 0.000 1.044 53 V CA 1.405 63.487 62.300 -0.364 0.000 1.036 53 V CB -0.574 31.179 31.823 -0.116 0.000 0.664 53 V HN 0.450 nan 8.190 nan 0.000 0.453 54 Q N -0.750 119.011 119.800 -0.064 0.000 2.112 54 Q HA -0.265 4.075 4.340 0.000 0.000 0.206 54 Q C 2.150 178.143 176.000 -0.011 0.000 0.987 54 Q CA 2.316 58.138 55.803 0.031 0.000 0.858 54 Q CB -0.474 28.358 28.738 0.156 0.000 0.905 54 Q HN 0.702 nan 8.270 nan 0.000 0.420 55 F N 0.726 120.467 119.950 -0.348 0.000 2.113 55 F HA -0.140 4.387 4.527 0.000 0.000 0.297 55 F C 2.240 177.890 175.800 -0.249 0.000 1.103 55 F CA 1.184 58.852 58.000 -0.553 0.000 1.248 55 F CB -0.144 38.328 39.000 -0.880 0.000 0.999 55 F HN 0.050 nan 8.300 nan 0.000 0.475 56 A N 0.500 123.121 122.820 -0.332 0.000 1.865 56 A HA -0.249 4.071 4.320 0.000 0.000 0.217 56 A C 2.077 179.535 177.584 -0.210 0.000 1.191 56 A CA 2.085 53.934 52.037 -0.312 0.000 0.623 56 A CB -1.057 17.694 19.000 -0.416 0.000 0.826 56 A HN 0.562 nan 8.150 nan 0.000 0.444 57 E N -1.741 118.377 120.200 -0.136 0.000 2.153 57 E HA -0.223 4.127 4.350 0.000 0.000 0.194 57 E C 1.869 178.439 176.600 -0.051 0.000 0.988 57 E CA 1.461 57.826 56.400 -0.058 0.000 0.811 57 E CB -0.334 29.358 29.700 -0.013 0.000 0.746 57 E HN 0.821 nan 8.360 nan 0.000 0.466 58 Y N 1.632 121.825 120.300 -0.179 0.000 2.145 58 Y HA -0.223 4.327 4.550 0.000 0.000 0.286 58 Y C 2.028 177.837 175.900 -0.152 0.000 1.145 58 Y CA 1.236 59.251 58.100 -0.142 0.000 1.148 58 Y CB -0.134 38.234 38.460 -0.154 0.000 0.981 58 Y HN -0.074 nan 8.280 nan 0.000 0.507 59 I N 1.019 121.305 120.570 -0.474 0.000 2.179 59 I HA -0.324 3.846 4.170 0.000 0.000 0.242 59 I C 2.511 178.487 176.117 -0.234 0.000 1.088 59 I CA 1.804 62.859 61.300 -0.408 0.000 1.357 59 I CB -1.532 36.213 38.000 -0.425 0.000 1.051 59 I HN 0.447 nan 8.210 nan 0.000 0.409 60 Q N 0.954 120.647 119.800 -0.177 0.000 2.014 60 Q HA -0.249 4.091 4.340 0.000 0.000 0.207 60 Q C 2.345 178.276 176.000 -0.114 0.000 0.993 60 Q CA 2.704 58.446 55.803 -0.103 0.000 0.850 60 Q CB -0.117 28.587 28.738 -0.056 0.000 0.916 60 Q HN 0.463 nan 8.270 nan 0.000 0.417 61 A N 0.803 123.548 122.820 -0.125 0.000 1.903 61 A HA -0.323 3.997 4.320 0.000 0.000 0.219 61 A C 1.789 179.291 177.584 -0.136 0.000 1.191 61 A CA 2.210 54.184 52.037 -0.104 0.000 0.638 61 A CB -1.114 17.839 19.000 -0.078 0.000 0.823 61 A HN 0.596 nan 8.150 nan 0.000 0.451 62 N N -0.205 118.356 118.700 -0.232 0.000 2.084 62 N HA -0.099 4.641 4.740 0.000 0.000 0.190 62 N C 1.513 176.887 175.510 -0.226 0.000 1.030 62 N CA 1.614 54.520 53.050 -0.240 0.000 0.849 62 N CB -0.258 38.042 38.487 -0.311 0.000 1.012 62 N HN 0.414 nan 8.380 nan 0.000 0.423 63 I N 1.259 121.693 120.570 -0.226 0.000 2.286 63 I HA -0.221 3.949 4.170 0.000 0.000 0.248 63 I C 1.954 178.038 176.117 -0.056 0.000 1.115 63 I CA 1.318 62.511 61.300 -0.179 0.000 1.392 63 I CB -1.221 36.697 38.000 -0.137 0.000 1.065 63 I HN 0.330 nan 8.210 nan 0.000 0.418 64 Q N 0.077 119.846 119.800 -0.052 0.000 2.079 64 Q HA -0.208 4.132 4.340 0.000 0.000 0.200 64 Q C 2.333 178.331 176.000 -0.004 0.000 0.974 64 Q CA 1.195 56.987 55.803 -0.018 0.000 0.840 64 Q CB -0.323 28.399 28.738 -0.025 0.000 0.898 64 Q HN 0.354 nan 8.270 nan 0.000 0.430 65 L N -0.106 121.103 121.223 -0.024 0.000 2.046 65 L HA -0.214 4.126 4.340 0.000 0.000 0.208 65 L C 2.207 179.069 176.870 -0.013 0.000 1.077 65 L CA 1.754 56.579 54.840 -0.025 0.000 0.747 65 L CB -0.696 41.339 42.059 -0.040 0.000 0.896 65 L HN 0.180 nan 8.230 nan 0.000 0.432 66 Y N -0.454 119.773 120.300 -0.121 0.000 2.181 66 Y HA -0.263 4.287 4.550 0.000 0.000 0.288 66 Y C 2.601 178.469 175.900 -0.054 0.000 1.146 66 Y CA 1.922 59.955 58.100 -0.111 0.000 1.164 66 Y CB -0.199 38.157 38.460 -0.174 0.000 0.982 66 Y HN 0.275 nan 8.280 nan 0.000 0.515 67 S N 0.490 116.311 115.700 0.201 0.000 2.353 67 S HA -0.201 4.269 4.470 0.000 0.000 0.222 67 S C 1.918 176.546 174.600 0.047 0.000 1.035 67 S CA 1.487 59.779 58.200 0.154 0.000 1.025 67 S CB -0.424 62.836 63.200 0.101 0.000 0.902 67 S HN 0.404 nan 8.310 nan 0.000 0.440 68 I N 1.546 122.120 120.570 0.006 0.000 2.142 68 I HA -0.159 4.011 4.170 0.000 0.000 0.240 68 I C 2.629 178.715 176.117 -0.052 0.000 1.078 68 I CA 1.379 62.669 61.300 -0.017 0.000 1.343 68 I CB -0.990 36.998 38.000 -0.020 0.000 1.046 68 I HN 0.311 nan 8.210 nan 0.000 0.405 69 R N 0.674 121.112 120.500 -0.103 0.000 2.105 69 R HA -0.211 4.129 4.340 0.000 0.000 0.239 69 R C 1.725 177.915 176.300 -0.183 0.000 1.135 69 R CA 1.695 57.703 56.100 -0.153 0.000 0.967 69 R CB 0.053 30.222 30.300 -0.218 0.000 0.861 69 R HN 0.170 nan 8.270 nan 0.000 0.442 70 E N 0.104 120.163 120.200 -0.234 0.000 2.476 70 E HA -0.010 4.340 4.350 0.000 0.000 0.199 70 E C -0.648 175.958 176.600 0.010 0.000 1.021 70 E CA 0.291 56.584 56.400 -0.179 0.000 0.907 70 E CB 0.300 29.794 29.700 -0.343 0.000 0.974 70 E HN 0.268 nan 8.360 nan 0.000 0.489 71 D N -0.105 120.316 120.400 0.035 0.000 2.735 71 D HA -0.284 4.356 4.640 0.000 0.000 0.235 71 D C -1.353 175.065 176.300 0.196 0.000 1.175 71 D CA 0.793 54.841 54.000 0.081 0.000 0.683 71 D CB -1.240 39.592 40.800 0.053 0.000 1.008 71 D HN 0.311 nan 8.370 nan 0.000 0.416 72 Y N -0.800 119.530 120.300 0.049 0.000 2.641 72 Y HA 0.353 4.903 4.550 0.000 0.000 0.333 72 Y C -1.293 174.681 175.900 0.124 0.000 1.174 72 Y CA -1.039 57.111 58.100 0.084 0.000 1.057 72 Y CB 1.263 39.781 38.460 0.097 0.000 1.322 72 Y HN 0.009 nan 8.280 nan 0.000 0.457 73 E N 4.845 125.080 120.200 0.058 0.000 2.114 73 E HA 0.385 4.735 4.350 0.000 0.000 0.266 73 E C -1.289 175.434 176.600 0.204 0.000 0.896 73 E CA -0.562 55.907 56.400 0.115 0.000 0.750 73 E CB 0.856 30.573 29.700 0.028 0.000 1.121 73 E HN 0.688 nan 8.360 nan 0.000 0.413 74 L N 3.321 124.639 121.223 0.158 0.000 2.529 74 L HA -0.022 4.318 4.340 0.000 0.000 0.287 74 L C 0.811 177.710 176.870 0.048 0.000 1.241 74 L CA 0.185 55.047 54.840 0.036 0.000 0.857 74 L CB 0.482 42.381 42.059 -0.266 0.000 1.113 74 L HN 0.657 nan 8.230 nan 0.000 0.504 75 S N 2.453 118.187 115.700 0.057 0.000 2.576 75 S HA 0.121 4.591 4.470 0.000 0.000 0.272 75 S C -1.844 172.777 174.600 0.035 0.000 1.352 75 S CA -1.074 57.156 58.200 0.049 0.000 1.021 75 S CB 0.718 63.946 63.200 0.046 0.000 0.887 75 S HN 0.437 nan 8.310 nan 0.000 0.542 76 P HA -0.129 nan 4.420 nan 0.000 0.217 76 P C 1.874 179.225 177.300 0.084 0.000 1.150 76 P CA 0.857 64.035 63.100 0.129 0.000 0.832 76 P CB -0.007 31.814 31.700 0.202 0.000 0.787 77 Q N 0.007 119.863 119.800 0.094 0.000 2.061 77 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 77 Q C 2.030 177.930 176.000 -0.167 0.000 0.984 77 Q CA 2.372 58.134 55.803 -0.068 0.000 0.846 77 Q CB -0.952 27.822 28.738 0.060 0.000 0.902 77 Q HN 0.109 nan 8.270 nan 0.000 0.421 78 A N -0.072 122.698 122.820 -0.083 0.000 1.877 78 A HA -0.128 4.192 4.320 0.000 0.000 0.216 78 A C 2.414 179.941 177.584 -0.094 0.000 1.186 78 A CA 1.692 53.672 52.037 -0.094 0.000 0.620 78 A CB -0.839 18.095 19.000 -0.110 0.000 0.822 78 A HN 0.261 nan 8.150 nan 0.000 0.443 79 V N 1.021 120.882 119.914 -0.089 0.000 2.287 79 V HA -0.279 3.841 4.120 0.000 0.000 0.248 79 V C 3.070 179.162 176.094 -0.003 0.000 1.053 79 V CA 2.547 64.823 62.300 -0.041 0.000 1.027 79 V CB -0.973 30.839 31.823 -0.019 0.000 0.646 79 V HN 0.846 nan 8.190 nan 0.000 0.447 80 S N -0.693 114.920 115.700 -0.145 0.000 2.382 80 S HA -0.194 4.276 4.470 0.000 0.000 0.228 80 S C 2.048 176.549 174.600 -0.166 0.000 1.027 80 S CA 1.754 59.813 58.200 -0.235 0.000 0.991 80 S CB -0.527 62.216 63.200 -0.761 0.000 0.823 80 S HN 0.486 nan 8.310 nan 0.000 0.469 81 S N 1.021 116.627 115.700 -0.156 0.000 2.399 81 S HA 0.056 4.526 4.470 0.000 0.000 0.231 81 S C 1.284 175.897 174.600 0.021 0.000 1.022 81 S CA 1.191 59.347 58.200 -0.075 0.000 0.983 81 S CB -0.605 62.559 63.200 -0.060 0.000 0.803 81 S HN 0.667 nan 8.310 nan 0.000 0.480 82 F N 2.029 121.925 119.950 -0.091 0.000 2.113 82 F HA -0.119 4.408 4.527 0.000 0.000 0.297 82 F C 2.084 177.884 175.800 -0.001 0.000 1.103 82 F CA 1.055 59.023 58.000 -0.054 0.000 1.248 82 F CB -0.315 38.628 39.000 -0.094 0.000 0.999 82 F HN -0.055 nan 8.300 nan 0.000 0.475 83 V N 1.276 121.154 119.914 -0.059 0.000 2.343 83 V HA -0.300 3.820 4.120 0.000 0.000 0.247 83 V C 2.596 178.676 176.094 -0.022 0.000 1.051 83 V CA 2.276 64.532 62.300 -0.072 0.000 1.036 83 V CB -0.791 31.080 31.823 0.080 0.000 0.654 83 V HN 0.346 nan 8.190 nan 0.000 0.451 84 R N -0.352 120.128 120.500 -0.033 0.000 2.073 84 R HA -0.228 4.112 4.340 0.000 0.000 0.234 84 R C 2.457 178.727 176.300 -0.051 0.000 1.134 84 R CA 2.100 58.183 56.100 -0.028 0.000 0.952 84 R CB -0.268 30.011 30.300 -0.036 0.000 0.850 84 R HN 0.623 nan 8.270 nan 0.000 0.433 85 Q N 0.140 119.893 119.800 -0.079 0.000 2.096 85 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 85 Q C 1.726 177.676 176.000 -0.083 0.000 0.982 85 Q CA 1.722 57.481 55.803 -0.074 0.000 0.850 85 Q CB 0.110 28.811 28.738 -0.061 0.000 0.901 85 Q HN 0.283 nan 8.270 nan 0.000 0.422 86 E N 0.381 120.490 120.200 -0.151 0.000 2.051 86 E HA -0.180 4.170 4.350 0.000 0.000 0.192 86 E C 2.132 178.777 176.600 0.074 0.000 0.991 86 E CA 1.074 57.458 56.400 -0.028 0.000 0.799 86 E CB -0.290 29.394 29.700 -0.026 0.000 0.748 86 E HN 0.451 nan 8.360 nan 0.000 0.449 87 L N 0.426 121.672 121.223 0.038 0.000 2.093 87 L HA -0.131 4.209 4.340 0.000 0.000 0.208 87 L C 2.545 179.375 176.870 -0.067 0.000 1.085 87 L CA 1.026 55.825 54.840 -0.069 0.000 0.755 87 L CB -0.530 41.450 42.059 -0.132 0.000 0.904 87 L HN 0.055 nan 8.230 nan 0.000 0.435 88 A N -0.052 122.732 122.820 -0.059 0.000 1.940 88 A HA -0.173 4.147 4.320 0.000 0.000 0.219 88 A C 1.347 178.899 177.584 -0.053 0.000 1.176 88 A CA 1.068 53.064 52.037 -0.067 0.000 0.631 88 A CB -0.422 18.546 19.000 -0.054 0.000 0.814 88 A HN 0.279 nan 8.150 nan 0.000 0.446 89 K N 0.193 120.575 120.400 -0.029 0.000 2.079 89 K HA 0.204 4.524 4.320 0.000 0.000 0.255 89 K C 0.074 176.656 176.600 -0.030 0.000 1.114 89 K CA 0.053 56.328 56.287 -0.020 0.000 1.056 89 K CB -0.167 32.335 32.500 0.003 0.000 1.176 89 K HN 0.408 nan 8.250 nan 0.000 0.353 90 R N -0.568 119.895 120.500 -0.063 0.000 4.023 90 R HA -0.226 4.114 4.340 0.000 0.000 0.368 90 R C 0.475 176.744 176.300 -0.051 0.000 1.187 90 R CA 1.083 57.152 56.100 -0.052 0.000 1.089 90 R CB -2.046 28.227 30.300 -0.045 0.000 1.574 90 R HN 0.729 nan 8.270 nan 0.000 0.564 91 S N -0.683 114.979 115.700 -0.063 0.000 2.641 91 S HA 0.237 4.707 4.470 0.000 0.000 0.261 91 S C 1.176 175.732 174.600 -0.074 0.000 1.257 91 S CA -0.377 57.779 58.200 -0.074 0.000 0.983 91 S CB 1.675 64.811 63.200 -0.106 0.000 0.990 91 S HN 0.360 nan 8.310 nan 0.000 0.572 92 R N 0.224 120.676 120.500 -0.079 0.000 2.070 92 R HA 0.053 4.393 4.340 0.000 0.000 0.233 92 R C 0.809 177.060 176.300 -0.081 0.000 1.137 92 R CA 1.109 57.167 56.100 -0.070 0.000 0.945 92 R CB -0.029 30.232 30.300 -0.066 0.000 0.845 92 R HN 0.689 nan 8.270 nan 0.000 0.430 93 R N 0.966 121.396 120.500 -0.117 0.000 2.407 93 R HA 0.333 4.673 4.340 0.000 0.000 0.298 93 R C -2.598 173.585 176.300 -0.195 0.000 1.166 93 R CA -1.981 54.041 56.100 -0.130 0.000 1.006 93 R CB 1.713 31.935 30.300 -0.129 0.000 1.145 93 R HN 0.078 nan 8.270 nan 0.000 0.538 94 P HA 0.029 nan 4.420 nan 0.000 0.271 94 P C -1.100 176.134 177.300 -0.111 0.000 1.216 94 P CA -0.141 62.883 63.100 -0.127 0.000 0.776 94 P CB 0.417 32.100 31.700 -0.029 0.000 0.881 95 Y N 1.270 121.506 120.300 -0.105 0.000 2.496 95 Y HA 0.037 4.587 4.550 0.000 0.000 0.334 95 Y C 1.411 177.238 175.900 -0.122 0.000 1.080 95 Y CA 0.589 58.596 58.100 -0.155 0.000 1.355 95 Y CB 0.196 38.458 38.460 -0.330 0.000 1.193 95 Y HN 0.255 nan 8.280 nan 0.000 0.523 96 Q N 3.954 123.788 119.800 0.057 0.000 2.963 96 Q HA 0.314 4.654 4.340 0.000 0.000 0.262 96 Q C -1.070 174.876 176.000 -0.090 0.000 1.318 96 Q CA -0.206 55.567 55.803 -0.049 0.000 1.089 96 Q CB 0.384 29.058 28.738 -0.107 0.000 1.424 96 Q HN 0.360 nan 8.270 nan 0.000 0.560 97 V N 1.432 121.287 119.914 -0.098 0.000 2.709 97 V HA 0.422 4.542 4.120 0.000 0.000 0.308 97 V C -0.316 175.697 176.094 -0.134 0.000 1.062 97 V CA -1.023 61.197 62.300 -0.133 0.000 0.901 97 V CB 2.357 34.053 31.823 -0.211 0.000 1.003 97 V HN 0.480 nan 8.190 nan 0.000 0.425 98 N N 2.137 120.749 118.700 -0.146 0.000 2.314 98 N HA 0.795 5.535 4.740 0.000 0.000 0.304 98 N C -0.858 174.596 175.510 -0.093 0.000 1.073 98 N CA -0.293 52.548 53.050 -0.350 0.000 0.822 98 N CB 2.683 40.670 38.487 -0.832 0.000 1.280 98 N HN 0.692 nan 8.380 nan 0.000 0.489 99 V N -0.989 118.978 119.914 0.089 0.000 3.114 99 V HA 0.665 4.785 4.120 0.000 0.000 0.308 99 V C -1.145 175.185 176.094 0.393 0.000 1.168 99 V CA -0.909 61.578 62.300 0.311 0.000 1.015 99 V CB 2.255 34.264 31.823 0.309 0.000 1.050 99 V HN 0.426 nan 8.190 nan 0.000 0.433 100 L N 3.025 124.407 121.223 0.265 0.000 2.362 100 L HA 0.646 4.986 4.340 0.000 0.000 0.275 100 L C -0.939 176.029 176.870 0.163 0.000 0.998 100 L CA -0.537 54.405 54.840 0.169 0.000 0.820 100 L CB 2.062 44.168 42.059 0.078 0.000 1.270 100 L HN 0.602 nan 8.230 nan 0.000 0.415 101 I N 2.369 123.052 120.570 0.187 0.000 2.382 101 I HA 0.407 4.577 4.170 0.000 0.000 0.286 101 I C 0.293 176.519 176.117 0.181 0.000 1.002 101 I CA -0.352 61.066 61.300 0.196 0.000 1.135 101 I CB 1.879 40.020 38.000 0.236 0.000 1.288 101 I HN 0.622 nan 8.210 nan 0.000 0.448 102 G N 4.115 112.991 108.800 0.126 0.000 2.422 102 G HA2 0.703 4.663 3.960 0.000 0.000 0.317 102 G HA3 0.703 4.663 3.960 0.000 0.000 0.317 102 G C -0.478 174.496 174.900 0.123 0.000 1.210 102 G CA -0.521 44.638 45.100 0.099 0.000 0.930 102 G HN 0.757 nan 8.290 nan 0.000 0.468 103 G N 0.061 108.940 108.800 0.132 0.000 2.660 103 G HA2 0.512 4.472 3.960 0.000 0.000 0.294 103 G HA3 0.512 4.472 3.960 0.000 0.000 0.294 103 G C -2.074 172.917 174.900 0.153 0.000 1.369 103 G CA -0.788 44.408 45.100 0.161 0.000 0.912 103 G HN 0.545 nan 8.290 nan 0.000 0.479 104 Y N 1.374 121.731 120.300 0.095 0.000 2.334 104 Y HA 0.377 4.927 4.550 0.000 0.000 0.336 104 Y C 0.696 176.593 175.900 -0.004 0.000 0.960 104 Y CA -0.567 57.559 58.100 0.043 0.000 1.164 104 Y CB 1.717 40.204 38.460 0.046 0.000 1.155 104 Y HN 0.646 nan 8.280 nan 0.000 0.478 105 D N 2.302 122.430 120.400 -0.453 0.000 2.162 105 D HA -0.074 4.566 4.640 0.000 0.000 0.252 105 D C -0.136 175.995 176.300 -0.282 0.000 1.095 105 D CA 1.104 54.948 54.000 -0.261 0.000 0.928 105 D CB 0.229 40.910 40.800 -0.198 0.000 0.989 105 D HN 0.558 nan 8.370 nan 0.000 0.401 106 N N 1.139 119.753 118.700 -0.144 0.000 3.271 106 N HA 0.142 4.882 4.740 0.000 0.000 0.303 106 N C -0.884 174.493 175.510 -0.222 0.000 1.415 106 N CA 0.128 53.117 53.050 -0.102 0.000 1.159 106 N CB 0.635 39.169 38.487 0.078 0.000 1.432 106 N HN 0.224 nan 8.380 nan 0.000 0.521 107 K N 0.715 120.736 120.400 -0.631 0.000 2.562 107 K HA 0.393 4.713 4.320 0.000 0.000 0.267 107 K C -2.928 173.316 176.600 -0.594 0.000 0.938 107 K CA -1.355 54.681 56.287 -0.418 0.000 0.840 107 K CB 3.286 35.670 32.500 -0.194 0.000 1.390 107 K HN 0.016 nan 8.250 nan 0.000 0.428 108 P HA 0.261 nan 4.420 nan 0.000 0.282 108 P C -1.237 176.006 177.300 -0.096 0.000 1.249 108 P CA -0.310 62.746 63.100 -0.072 0.000 0.806 108 P CB 1.246 33.022 31.700 0.128 0.000 0.984 109 E N 0.844 120.991 120.200 -0.088 0.000 2.314 109 E HA 0.507 4.857 4.350 0.000 0.000 0.272 109 E C -1.352 175.116 176.600 -0.220 0.000 0.884 109 E CA -0.917 55.365 56.400 -0.197 0.000 0.753 109 E CB 2.118 31.691 29.700 -0.211 0.000 1.213 109 E HN 0.232 nan 8.360 nan 0.000 0.432 110 L N 3.023 124.028 121.223 -0.363 0.000 2.356 110 L HA 0.469 4.809 4.340 0.000 0.000 0.277 110 L C -1.977 174.641 176.870 -0.420 0.000 0.996 110 L CA -0.517 54.169 54.840 -0.256 0.000 0.822 110 L CB 0.766 42.748 42.059 -0.128 0.000 1.256 110 L HN 0.439 nan 8.230 nan 0.000 0.413 111 Y N 3.237 123.545 120.300 0.013 0.000 2.364 111 Y HA 0.555 5.105 4.550 0.000 0.000 0.340 111 Y C -0.115 175.801 175.900 0.026 0.000 0.975 111 Y CA -0.425 57.685 58.100 0.016 0.000 1.089 111 Y CB 1.825 40.305 38.460 0.034 0.000 1.192 111 Y HN 0.541 nan 8.280 nan 0.000 0.454 112 Q N 4.080 123.980 119.800 0.167 0.000 2.307 112 Q HA 0.732 5.072 4.340 0.000 0.000 0.262 112 Q C -1.586 174.526 176.000 0.186 0.000 0.961 112 Q CA -0.534 55.333 55.803 0.107 0.000 0.882 112 Q CB 1.121 29.839 28.738 -0.034 0.000 1.264 112 Q HN 0.757 nan 8.270 nan 0.000 0.446 113 I N 3.762 124.510 120.570 0.297 0.000 2.548 113 I HA 0.233 4.403 4.170 0.000 0.000 0.287 113 I C -0.799 175.458 176.117 0.233 0.000 1.103 113 I CA -0.985 60.451 61.300 0.227 0.000 1.049 113 I CB 1.825 39.920 38.000 0.158 0.000 1.232 113 I HN 0.680 nan 8.210 nan 0.000 0.429 114 D N 4.473 124.968 120.400 0.157 0.000 2.466 114 D HA 0.076 4.716 4.640 0.000 0.000 0.262 114 D C 0.916 177.237 176.300 0.034 0.000 1.177 114 D CA -0.464 53.582 54.000 0.076 0.000 1.035 114 D CB 0.401 41.304 40.800 0.171 0.000 1.105 114 D HN 0.654 nan 8.370 nan 0.000 0.551 115 Y N -1.619 118.590 120.300 -0.152 0.000 2.569 115 Y HA 0.047 4.597 4.550 0.000 0.000 0.293 115 Y C 1.378 177.211 175.900 -0.112 0.000 1.144 115 Y CA 0.533 58.536 58.100 -0.161 0.000 1.321 115 Y CB -0.356 38.015 38.460 -0.149 0.000 0.982 115 Y HN 0.167 nan 8.280 nan 0.000 0.558 116 L N 0.782 121.594 121.223 -0.685 0.000 2.509 116 L HA 0.285 4.625 4.340 0.000 0.000 0.222 116 L C 1.612 178.324 176.870 -0.263 0.000 1.123 116 L CA 0.690 55.181 54.840 -0.581 0.000 0.856 116 L CB -0.266 41.467 42.059 -0.542 0.000 0.985 116 L HN 0.610 nan 8.230 nan 0.000 0.456 117 G N 0.365 109.063 108.800 -0.170 0.000 2.130 117 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 117 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 117 G C 0.166 175.031 174.900 -0.058 0.000 0.999 117 G CA 0.024 45.068 45.100 -0.092 0.000 0.686 117 G HN 0.228 nan 8.290 nan 0.000 0.515 118 T N 0.934 115.460 114.554 -0.047 0.000 2.729 118 T HA 0.491 4.841 4.350 0.000 0.000 0.296 118 T C 0.181 174.898 174.700 0.029 0.000 0.928 118 T CA 0.194 62.286 62.100 -0.014 0.000 1.045 118 T CB 1.696 70.560 68.868 -0.007 0.000 0.902 118 T HN 0.431 nan 8.240 nan 0.000 0.500 119 K N 2.764 123.180 120.400 0.025 0.000 2.270 119 K HA 0.727 5.047 4.320 0.000 0.000 0.255 119 K C -1.523 175.115 176.600 0.065 0.000 0.936 119 K CA -0.743 55.579 56.287 0.058 0.000 0.809 119 K CB 1.716 34.235 32.500 0.032 0.000 1.131 119 K HN 0.397 nan 8.250 nan 0.000 0.427 120 V N 2.715 122.688 119.914 0.098 0.000 3.012 120 V HA 0.317 4.437 4.120 0.000 0.000 0.307 120 V C -1.501 174.650 176.094 0.096 0.000 1.166 120 V CA -0.692 61.646 62.300 0.064 0.000 0.974 120 V CB 2.074 33.893 31.823 -0.007 0.000 1.040 120 V HN 0.874 nan 8.190 nan 0.000 0.428 121 E N 5.233 125.458 120.200 0.043 0.000 2.156 121 E HA 0.630 4.980 4.350 0.000 0.000 0.279 121 E C -1.742 174.762 176.600 -0.160 0.000 0.965 121 E CA -0.298 56.043 56.400 -0.097 0.000 0.789 121 E CB 1.510 31.136 29.700 -0.124 0.000 1.098 121 E HN 0.640 nan 8.360 nan 0.000 0.397 122 L N 4.026 125.121 121.223 -0.213 0.000 2.409 122 L HA 0.397 4.737 4.340 0.000 0.000 0.255 122 L C -2.023 174.691 176.870 -0.260 0.000 1.027 122 L CA -2.167 52.520 54.840 -0.256 0.000 0.834 122 L CB 2.023 43.905 42.059 -0.294 0.000 1.426 122 L HN 0.290 nan 8.230 nan 0.000 0.411 123 P HA -0.062 nan 4.420 nan 0.000 0.217 123 P C -1.295 175.907 177.300 -0.163 0.000 1.151 123 P CA 1.275 64.223 63.100 -0.253 0.000 0.828 123 P CB 0.138 31.574 31.700 -0.440 0.000 0.788 124 Y N -4.500 115.658 120.300 -0.235 0.000 2.592 124 Y HA 0.764 5.314 4.550 0.000 0.000 0.334 124 Y C -0.327 175.574 175.900 0.002 0.000 1.136 124 Y CA -1.660 56.355 58.100 -0.142 0.000 1.042 124 Y CB 0.543 38.885 38.460 -0.196 0.000 1.325 124 Y HN -0.094 nan 8.280 nan 0.000 0.457 125 G N 0.059 108.912 108.800 0.088 0.000 2.682 125 G HA2 0.915 4.875 3.960 0.000 0.000 0.290 125 G HA3 0.915 4.875 3.960 0.000 0.000 0.290 125 G C -2.017 172.809 174.900 -0.124 0.000 1.425 125 G CA -0.606 44.547 45.100 0.088 0.000 0.807 125 G HN 1.514 nan 8.290 nan 0.000 0.482 126 A N -0.096 122.596 122.820 -0.213 0.000 2.594 126 A HA 0.728 5.048 4.320 0.000 0.000 0.296 126 A C -1.701 175.732 177.584 -0.252 0.000 1.061 126 A CA -0.687 51.171 52.037 -0.298 0.000 0.689 126 A CB 1.409 20.145 19.000 -0.440 0.000 1.280 126 A HN 0.765 nan 8.150 nan 0.000 0.406 127 H N 0.157 119.202 119.070 -0.042 0.000 2.492 127 H HA 0.731 5.287 4.556 0.000 0.000 0.345 127 H C 0.913 176.211 175.328 -0.049 0.000 1.136 127 H CA 0.761 56.800 56.048 -0.016 0.000 1.202 127 H CB 1.685 31.448 29.762 0.001 0.000 1.524 127 H HN 1.927 nan 8.280 nan 0.000 0.506 128 G N 1.360 110.208 108.800 0.081 0.000 2.481 128 G HA2 -0.300 3.660 3.960 0.000 0.000 0.230 128 G HA3 -0.300 3.660 3.960 0.000 0.000 0.230 128 G C 0.052 174.918 174.900 -0.057 0.000 1.210 128 G CA 0.227 45.263 45.100 -0.107 0.000 0.936 128 G HN 0.518 nan 8.290 nan 0.000 0.583 129 Y N 1.467 121.883 120.300 0.193 0.000 2.420 129 Y HA 0.139 4.689 4.550 0.000 0.000 0.292 129 Y C 3.296 179.350 175.900 0.257 0.000 1.119 129 Y CA 1.592 59.862 58.100 0.283 0.000 1.229 129 Y CB -0.549 38.002 38.460 0.151 0.000 1.026 129 Y HN 0.440 nan 8.280 nan 0.000 0.554 130 S N 0.224 116.084 115.700 0.266 0.000 2.393 130 S HA -0.330 4.140 4.470 0.000 0.000 0.234 130 S C 2.492 177.109 174.600 0.028 0.000 1.064 130 S CA 1.542 59.827 58.200 0.141 0.000 1.088 130 S CB -1.242 61.938 63.200 -0.034 0.000 0.939 130 S HN 0.675 nan 8.310 nan 0.000 0.448 131 G N 1.196 109.917 108.800 -0.132 0.000 2.553 131 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 131 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 131 G C 1.068 175.903 174.900 -0.108 0.000 1.195 131 G CA 1.139 45.959 45.100 -0.467 0.000 0.779 131 G HN 0.511 nan 8.290 nan 0.000 0.577 132 F N -0.542 119.424 119.950 0.027 0.000 2.304 132 F HA -0.115 4.412 4.527 0.000 0.000 0.301 132 F C 2.137 177.821 175.800 -0.193 0.000 1.052 132 F CA 1.144 59.097 58.000 -0.078 0.000 1.389 132 F CB -0.188 38.681 39.000 -0.219 0.000 1.081 132 F HN 0.175 nan 8.300 nan 0.000 0.538 133 Y N -1.491 118.934 120.300 0.208 0.000 2.472 133 Y HA -0.027 4.523 4.550 0.000 0.000 0.288 133 Y C 2.694 178.641 175.900 0.079 0.000 1.154 133 Y CA 1.067 59.249 58.100 0.137 0.000 1.238 133 Y CB -1.169 37.355 38.460 0.107 0.000 1.287 133 Y HN -0.023 nan 8.280 nan 0.000 0.524 134 T N -1.779 112.867 114.554 0.154 0.000 2.857 134 T HA -0.154 4.196 4.350 0.000 0.000 0.266 134 T C 1.727 176.459 174.700 0.055 0.000 1.048 134 T CA 1.062 63.180 62.100 0.029 0.000 1.139 134 T CB -0.872 67.929 68.868 -0.112 0.000 0.874 134 T HN 0.041 nan 8.240 nan 0.000 0.455 135 F N 3.111 123.124 119.950 0.105 0.000 2.225 135 F HA -0.076 4.451 4.527 0.000 0.000 0.302 135 F C 2.896 178.770 175.800 0.124 0.000 1.068 135 F CA 1.003 59.081 58.000 0.129 0.000 1.327 135 F CB -0.739 38.283 39.000 0.036 0.000 1.043 135 F HN 0.447 nan 8.300 nan 0.000 0.506 136 S N -1.451 114.417 115.700 0.279 0.000 2.492 136 S HA 0.070 4.540 4.470 0.000 0.000 0.218 136 S C 1.961 176.675 174.600 0.190 0.000 1.016 136 S CA 0.002 58.321 58.200 0.198 0.000 0.916 136 S CB -0.536 62.759 63.200 0.159 0.000 0.791 136 S HN 0.353 nan 8.310 nan 0.000 0.513 137 L N 0.935 122.272 121.223 0.189 0.000 2.005 137 L HA 0.039 4.379 4.340 0.000 0.000 0.207 137 L C 2.391 179.371 176.870 0.182 0.000 1.072 137 L CA 1.399 56.368 54.840 0.215 0.000 0.744 137 L CB -0.414 41.742 42.059 0.162 0.000 0.895 137 L HN 0.347 nan 8.230 nan 0.000 0.433 138 L N -1.043 120.186 121.223 0.010 0.000 2.109 138 L HA -0.198 4.142 4.340 0.000 0.000 0.207 138 L C 2.013 178.812 176.870 -0.119 0.000 1.086 138 L CA 0.793 55.481 54.840 -0.254 0.000 0.760 138 L CB -0.673 40.799 42.059 -0.978 0.000 0.910 138 L HN 0.205 nan 8.230 nan 0.000 0.437 139 D N -1.045 119.404 120.400 0.082 0.000 2.228 139 D HA -0.207 4.433 4.640 0.000 0.000 0.203 139 D C 1.963 178.360 176.300 0.161 0.000 0.988 139 D CA 1.064 55.184 54.000 0.200 0.000 0.864 139 D CB 0.057 40.965 40.800 0.179 0.000 0.928 139 D HN 0.305 nan 8.370 nan 0.000 0.469 140 H N -0.301 118.763 119.070 -0.010 0.000 2.283 140 H HA 0.081 4.637 4.556 0.000 0.000 0.320 140 H C 0.382 175.604 175.328 -0.178 0.000 1.074 140 H CA 1.137 57.093 56.048 -0.153 0.000 1.476 140 H CB -0.430 29.140 29.762 -0.319 0.000 1.465 140 H HN 0.167 nan 8.280 nan 0.000 0.573 141 H N -0.705 118.415 119.070 0.084 0.000 2.794 141 H HA 0.161 4.717 4.556 0.000 0.000 0.256 141 H C -1.070 174.284 175.328 0.043 0.000 1.637 141 H CA -0.114 55.922 56.048 -0.020 0.000 1.222 141 H CB -0.965 28.739 29.762 -0.097 0.000 1.545 141 H HN 0.193 nan 8.280 nan 0.000 0.518 142 Y N 0.965 121.284 120.300 0.032 0.000 2.406 142 Y HA 0.515 5.065 4.550 0.000 0.000 0.340 142 Y C -1.231 174.700 175.900 0.052 0.000 0.975 142 Y CA -1.278 56.825 58.100 0.003 0.000 1.056 142 Y CB 1.070 39.471 38.460 -0.097 0.000 1.210 142 Y HN 0.107 nan 8.280 nan 0.000 0.448 143 R N 6.202 126.170 120.500 -0.886 0.000 2.628 143 R HA 0.334 4.674 4.340 0.000 0.000 0.288 143 R C -2.418 173.406 176.300 -0.793 0.000 0.980 143 R CA -2.453 53.290 56.100 -0.596 0.000 0.891 143 R CB 1.582 31.724 30.300 -0.264 0.000 1.188 143 R HN 0.472 nan 8.270 nan 0.000 0.450 144 P HA -0.151 nan 4.420 nan 0.000 0.216 144 P C 0.438 177.686 177.300 -0.087 0.000 1.150 144 P CA 1.285 64.317 63.100 -0.113 0.000 0.837 144 P CB 0.273 31.984 31.700 0.019 0.000 0.786 145 D N -2.164 118.177 120.400 -0.098 0.000 2.328 145 D HA -0.004 4.636 4.640 0.000 0.000 0.226 145 D C 0.620 176.881 176.300 -0.064 0.000 1.066 145 D CA -0.016 53.951 54.000 -0.054 0.000 0.861 145 D CB -1.028 39.749 40.800 -0.038 0.000 0.912 145 D HN 0.147 nan 8.370 nan 0.000 0.521 146 M N 1.072 120.602 119.600 -0.115 0.000 2.247 146 M HA 0.043 4.523 4.480 0.000 0.000 0.318 146 M C 0.978 177.261 176.300 -0.029 0.000 1.054 146 M CA 0.398 55.645 55.300 -0.087 0.000 1.117 146 M CB 0.569 33.090 32.600 -0.132 0.000 1.515 146 M HN 0.068 nan 8.290 nan 0.000 0.442 147 T N -1.438 113.107 114.554 -0.016 0.000 2.847 147 T HA 0.191 4.541 4.350 0.000 0.000 0.279 147 T C 1.002 175.713 174.700 0.019 0.000 0.984 147 T CA -0.712 61.391 62.100 0.004 0.000 0.988 147 T CB 0.991 69.859 68.868 0.000 0.000 1.040 147 T HN 0.681 nan 8.240 nan 0.000 0.528 148 T N 0.383 114.953 114.554 0.027 0.000 2.788 148 T HA -0.090 4.260 4.350 0.000 0.000 0.268 148 T C 1.786 176.510 174.700 0.040 0.000 1.044 148 T CA 1.730 63.854 62.100 0.039 0.000 1.139 148 T CB -0.429 68.459 68.868 0.034 0.000 0.867 148 T HN 0.820 nan 8.240 nan 0.000 0.454 149 E N 1.517 121.733 120.200 0.026 0.000 2.051 149 E HA -0.127 4.223 4.350 0.000 0.000 0.192 149 E C 2.108 178.721 176.600 0.021 0.000 0.991 149 E CA 1.446 57.860 56.400 0.023 0.000 0.799 149 E CB -0.182 29.523 29.700 0.009 0.000 0.748 149 E HN 0.575 nan 8.360 nan 0.000 0.449 150 E N -0.499 119.707 120.200 0.010 0.000 2.077 150 E HA -0.142 4.208 4.350 0.000 0.000 0.193 150 E C 2.113 178.725 176.600 0.020 0.000 0.989 150 E CA 0.931 57.331 56.400 0.000 0.000 0.800 150 E CB -0.414 29.276 29.700 -0.018 0.000 0.746 150 E HN 0.433 nan 8.360 nan 0.000 0.452 151 G N 1.801 110.624 108.800 0.039 0.000 2.491 151 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 151 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 151 G C 1.605 176.557 174.900 0.086 0.000 1.180 151 G CA 0.727 45.869 45.100 0.070 0.000 0.774 151 G HN 0.098 nan 8.290 nan 0.000 0.562 152 L N 0.489 121.772 121.223 0.100 0.000 2.187 152 L HA -0.099 4.241 4.340 0.000 0.000 0.213 152 L C 2.368 179.344 176.870 0.176 0.000 1.100 152 L CA 1.122 56.069 54.840 0.178 0.000 0.765 152 L CB -0.319 41.853 42.059 0.188 0.000 0.904 152 L HN 0.125 nan 8.230 nan 0.000 0.437 153 D N -0.428 120.017 120.400 0.074 0.000 2.149 153 D HA -0.124 4.516 4.640 0.000 0.000 0.201 153 D C 2.072 178.384 176.300 0.019 0.000 0.972 153 D CA 0.728 54.739 54.000 0.020 0.000 0.835 153 D CB -0.021 40.766 40.800 -0.021 0.000 0.966 153 D HN 0.097 nan 8.370 nan 0.000 0.476 154 L N 0.657 121.897 121.223 0.029 0.000 2.083 154 L HA -0.062 4.278 4.340 0.000 0.000 0.209 154 L C 2.121 179.017 176.870 0.044 0.000 1.083 154 L CA 1.204 56.053 54.840 0.015 0.000 0.752 154 L CB -0.545 41.541 42.059 0.044 0.000 0.899 154 L HN 0.047 nan 8.230 nan 0.000 0.433 155 L N -0.824 120.458 121.223 0.099 0.000 2.027 155 L HA -0.253 4.087 4.340 0.000 0.000 0.206 155 L C 2.600 179.598 176.870 0.215 0.000 1.074 155 L CA 1.518 56.432 54.840 0.124 0.000 0.745 155 L CB -0.513 41.618 42.059 0.121 0.000 0.898 155 L HN 0.294 nan 8.230 nan 0.000 0.433 156 K N 0.054 120.641 120.400 0.311 0.000 2.127 156 K HA -0.270 4.050 4.320 0.000 0.000 0.208 156 K C 2.144 178.797 176.600 0.088 0.000 1.047 156 K CA 1.565 57.978 56.287 0.209 0.000 0.927 156 K CB -0.083 32.399 32.500 -0.029 0.000 0.716 156 K HN 0.067 nan 8.250 nan 0.000 0.450 157 L N 0.996 122.238 121.223 0.033 0.000 2.017 157 L HA -0.220 4.120 4.340 0.000 0.000 0.208 157 L C 2.413 179.295 176.870 0.020 0.000 1.073 157 L CA 1.593 56.422 54.840 -0.017 0.000 0.745 157 L CB -0.714 41.292 42.059 -0.089 0.000 0.894 157 L HN 0.339 nan 8.230 nan 0.000 0.432 158 C N -2.054 117.269 119.300 0.037 0.000 2.436 158 C HA -0.145 4.315 4.460 0.000 0.000 0.277 158 C C 2.720 177.741 174.990 0.052 0.000 1.241 158 C CA 0.822 59.861 59.018 0.035 0.000 1.721 158 C CB -0.866 26.878 27.740 0.007 0.000 2.043 158 C HN 0.415 nan 8.230 nan 0.000 0.472 159 V N 0.833 120.804 119.914 0.096 0.000 2.453 159 V HA -0.305 3.815 4.120 0.000 0.000 0.252 159 V C 2.462 178.661 176.094 0.175 0.000 1.068 159 V CA 1.973 64.371 62.300 0.163 0.000 1.070 159 V CB -0.876 31.112 31.823 0.275 0.000 0.664 159 V HN 0.650 nan 8.190 nan 0.000 0.461 160 Q N -0.411 119.453 119.800 0.106 0.000 2.016 160 Q HA -0.262 4.078 4.340 0.000 0.000 0.200 160 Q C 2.366 178.382 176.000 0.027 0.000 0.978 160 Q CA 1.786 57.624 55.803 0.059 0.000 0.833 160 Q CB -0.245 28.506 28.738 0.020 0.000 0.895 160 Q HN 0.627 nan 8.270 nan 0.000 0.427 161 E N 1.226 121.430 120.200 0.006 0.000 2.097 161 E HA -0.180 4.170 4.350 0.000 0.000 0.196 161 E C 1.782 178.298 176.600 -0.140 0.000 1.000 161 E CA 1.186 57.554 56.400 -0.053 0.000 0.804 161 E CB -0.280 29.408 29.700 -0.021 0.000 0.740 161 E HN 0.307 nan 8.360 nan 0.000 0.454 162 L N 0.115 121.307 121.223 -0.052 0.000 2.141 162 L HA -0.113 4.227 4.340 0.000 0.000 0.209 162 L C 2.302 179.263 176.870 0.152 0.000 1.094 162 L CA 1.477 56.313 54.840 -0.007 0.000 0.763 162 L CB -0.351 41.751 42.059 0.072 0.000 0.908 162 L HN 0.181 nan 8.230 nan 0.000 0.437 163 E N -0.315 119.980 120.200 0.159 0.000 2.358 163 E HA -0.178 4.172 4.350 0.000 0.000 0.195 163 E C 1.968 178.550 176.600 -0.030 0.000 1.010 163 E CA 0.429 56.855 56.400 0.042 0.000 0.856 163 E CB 0.220 29.913 29.700 -0.012 0.000 0.795 163 E HN 0.341 nan 8.360 nan 0.000 0.504 164 K N 0.521 120.892 120.400 -0.049 0.000 2.044 164 K HA -0.002 4.318 4.320 0.000 0.000 0.204 164 K C 1.918 178.461 176.600 -0.096 0.000 1.045 164 K CA 0.590 56.836 56.287 -0.068 0.000 0.951 164 K CB 0.385 32.847 32.500 -0.063 0.000 0.738 164 K HN -0.104 nan 8.250 nan 0.000 0.443 165 R N -0.239 120.140 120.500 -0.202 0.000 2.206 165 R HA 0.194 4.534 4.340 0.000 0.000 0.198 165 R C 0.680 176.886 176.300 -0.156 0.000 0.986 165 R CA 0.098 56.057 56.100 -0.234 0.000 1.029 165 R CB 0.021 30.059 30.300 -0.437 0.000 0.966 165 R HN 0.234 nan 8.270 nan 0.000 0.487 166 M N 1.913 121.421 119.600 -0.154 0.000 2.245 166 M HA 0.077 4.557 4.480 0.000 0.000 0.344 166 M C -1.282 175.057 176.300 0.066 0.000 1.170 166 M CA -1.493 53.847 55.300 0.067 0.000 1.135 166 M CB 0.165 32.878 32.600 0.188 0.000 1.574 166 M HN -0.215 nan 8.290 nan 0.000 0.452 167 P HA 0.025 nan 4.420 nan 0.000 0.219 167 P C 0.263 177.589 177.300 0.042 0.000 1.150 167 P CA 1.091 64.212 63.100 0.034 0.000 0.814 167 P CB 0.261 31.967 31.700 0.010 0.000 0.787 168 M N -0.562 119.090 119.600 0.086 0.000 2.368 168 M HA 0.190 4.670 4.480 0.000 0.000 0.311 168 M C -0.074 176.262 176.300 0.060 0.000 1.168 168 M CA -0.385 54.967 55.300 0.087 0.000 1.044 168 M CB 0.539 33.219 32.600 0.133 0.000 1.506 168 M HN -0.241 nan 8.290 nan 0.000 0.475 169 D N 1.984 122.382 120.400 -0.002 0.000 2.485 169 D HA 0.201 4.841 4.640 0.000 0.000 0.221 169 D C 0.265 176.504 176.300 -0.102 0.000 1.112 169 D CA -0.462 53.455 54.000 -0.138 0.000 0.911 169 D CB -0.048 40.687 40.800 -0.109 0.000 1.019 169 D HN 0.420 nan 8.370 nan 0.000 0.516 170 F N 1.377 121.340 119.950 0.023 0.000 2.805 170 F HA 0.228 4.755 4.527 0.000 0.000 0.301 170 F C 0.964 176.776 175.800 0.019 0.000 1.196 170 F CA -0.599 57.416 58.000 0.025 0.000 1.439 170 F CB -0.250 38.768 39.000 0.030 0.000 1.117 170 F HN -0.001 nan 8.300 nan 0.000 0.581 171 K N 0.945 121.223 120.400 -0.203 0.000 3.071 171 K HA -0.152 4.168 4.320 0.000 0.000 0.265 171 K C 0.781 177.383 176.600 0.003 0.000 1.060 171 K CA 0.783 57.010 56.287 -0.100 0.000 0.767 171 K CB -2.154 30.346 32.500 0.000 0.000 1.241 171 K HN 1.133 nan 8.250 nan 0.000 0.486 172 G N -1.799 106.983 108.800 -0.031 0.000 2.855 172 G HA2 -0.194 3.767 3.960 0.000 0.000 0.352 172 G HA3 -0.194 3.767 3.960 0.000 0.000 0.352 172 G C -0.054 175.058 174.900 0.353 0.000 1.415 172 G CA -0.044 45.202 45.100 0.243 0.000 0.871 172 G HN 1.083 nan 8.290 nan 0.000 0.543 173 V N -2.006 118.045 119.914 0.227 0.000 3.103 173 V HA 0.885 5.005 4.120 0.000 0.000 0.318 173 V C 0.532 176.608 176.094 -0.030 0.000 1.114 173 V CA -1.393 60.938 62.300 0.051 0.000 1.020 173 V CB 2.053 33.824 31.823 -0.086 0.000 1.085 173 V HN 1.016 nan 8.190 nan 0.000 0.446 174 I N 1.759 122.280 120.570 -0.082 0.000 2.378 174 I HA 0.552 4.722 4.170 0.000 0.000 0.291 174 I C -0.621 175.398 176.117 -0.164 0.000 0.992 174 I CA -0.795 60.454 61.300 -0.085 0.000 1.154 174 I CB 1.973 39.942 38.000 -0.053 0.000 1.315 174 I HN 0.478 nan 8.210 nan 0.000 0.448 175 V N 6.654 126.452 119.914 -0.193 0.000 2.732 175 V HA 0.533 4.653 4.120 0.000 0.000 0.310 175 V C -0.166 175.866 176.094 -0.104 0.000 1.053 175 V CA -0.739 61.426 62.300 -0.225 0.000 0.957 175 V CB 1.972 33.566 31.823 -0.381 0.000 1.018 175 V HN 0.654 nan 8.190 nan 0.000 0.452 176 K N 3.601 123.951 120.400 -0.083 0.000 2.523 176 K HA 0.660 4.980 4.320 0.000 0.000 0.257 176 K C -1.676 174.914 176.600 -0.017 0.000 0.932 176 K CA -0.634 55.630 56.287 -0.038 0.000 0.812 176 K CB 2.799 35.277 32.500 -0.036 0.000 1.326 176 K HN 0.482 nan 8.250 nan 0.000 0.433 177 I N 2.261 122.833 120.570 0.002 0.000 2.433 177 I HA 0.356 4.526 4.170 0.000 0.000 0.292 177 I C -0.585 175.550 176.117 0.029 0.000 1.001 177 I CA -1.282 60.030 61.300 0.020 0.000 1.119 177 I CB 1.952 39.966 38.000 0.023 0.000 1.289 177 I HN 0.152 nan 8.210 nan 0.000 0.438 178 V N 5.327 125.275 119.914 0.056 0.000 2.417 178 V HA 0.476 4.596 4.120 0.000 0.000 0.291 178 V C -0.662 175.501 176.094 0.115 0.000 1.024 178 V CA -0.286 62.068 62.300 0.089 0.000 0.861 178 V CB 1.573 33.468 31.823 0.120 0.000 0.985 178 V HN 0.946 nan 8.190 nan 0.000 0.436 179 D N 2.478 122.914 120.400 0.060 0.000 2.825 179 D HA 0.265 4.905 4.640 0.000 0.000 0.327 179 D C 0.783 176.792 176.300 -0.484 0.000 1.277 179 D CA -0.583 53.328 54.000 -0.147 0.000 0.950 179 D CB 0.811 41.520 40.800 -0.153 0.000 1.438 179 D HN 0.368 nan 8.370 nan 0.000 0.526 180 K N -0.739 118.935 120.400 -1.209 0.000 2.228 180 K HA -0.134 4.186 4.320 0.000 0.000 0.205 180 K C -0.276 176.165 176.600 -0.265 0.000 1.045 180 K CA 1.112 56.773 56.287 -1.043 0.000 0.931 180 K CB -0.477 31.562 32.500 -0.768 0.000 0.727 180 K HN 0.376 nan 8.250 nan 0.000 0.458 184 I N 1.181 121.719 120.570 -0.053 0.000 2.465 184 I HA 0.661 4.831 4.170 0.000 0.000 0.291 184 I C 0.058 176.162 176.117 -0.022 0.000 1.014 184 I CA -0.779 60.509 61.300 -0.021 0.000 1.093 184 I CB 2.247 40.234 38.000 -0.021 0.000 1.267 184 I HN 0.752 nan 8.210 nan 0.000 0.431 185 R N 4.281 124.775 120.500 -0.010 0.000 2.774 185 R HA 0.606 4.946 4.340 0.000 0.000 0.272 185 R C -1.428 174.870 176.300 -0.003 0.000 1.000 185 R CA -1.006 55.090 56.100 -0.008 0.000 0.906 185 R CB 1.780 32.077 30.300 -0.006 0.000 1.227 185 R HN 0.578 nan 8.270 nan 0.000 0.468 186 Q N 1.461 121.261 119.800 -0.000 0.000 2.274 186 Q HA 0.350 4.690 4.340 0.000 0.000 0.260 186 Q C -1.019 174.992 176.000 0.019 0.000 0.974 186 Q CA -0.951 54.853 55.803 0.002 0.000 0.876 186 Q CB 2.132 30.869 28.738 -0.001 0.000 1.297 186 Q HN 0.561 nan 8.270 nan 0.000 0.446 187 V N 5.310 125.242 119.914 0.031 0.000 2.153 187 V HA -0.023 4.097 4.120 0.000 0.000 0.250 187 V C 0.534 176.682 176.094 0.089 0.000 1.334 187 V CA -0.019 62.325 62.300 0.073 0.000 1.249 187 V CB -0.354 31.546 31.823 0.129 0.000 1.371 187 V HN 0.913 nan 8.190 nan 0.000 0.498 188 D N 2.249 122.685 120.400 0.060 0.000 2.322 188 D HA -0.211 4.429 4.640 0.000 0.000 0.210 188 D C 0.624 176.969 176.300 0.075 0.000 0.983 188 D CA 1.171 55.205 54.000 0.056 0.000 0.902 188 D CB -0.081 40.740 40.800 0.035 0.000 0.905 188 D HN 0.679 nan 8.370 nan 0.000 0.483 189 D N -1.095 119.358 120.400 0.088 0.000 2.483 189 D HA 0.102 4.742 4.640 0.000 0.000 0.281 189 D C -0.439 175.926 176.300 0.109 0.000 1.174 189 D CA -0.836 53.209 54.000 0.074 0.000 0.938 189 D CB -0.221 40.598 40.800 0.031 0.000 1.002 189 D HN 0.141 nan 8.370 nan 0.000 0.501 190 F N 0.788 120.741 119.950 0.004 0.000 2.789 190 F HA 0.119 4.646 4.527 0.000 0.000 0.320 190 F C 1.348 177.153 175.800 0.009 0.000 1.079 190 F CA -0.013 57.991 58.000 0.007 0.000 1.205 190 F CB 0.700 39.707 39.000 0.011 0.000 1.046 190 F HN -0.075 nan 8.300 nan 0.000 0.586 191 Q N 1.412 121.304 119.800 0.153 0.000 2.547 191 Q HA 0.324 4.664 4.340 0.000 0.000 0.217 191 Q C 0.126 176.121 176.000 -0.009 0.000 0.978 191 Q CA 0.773 56.631 55.803 0.092 0.000 0.962 191 Q CB -0.092 28.689 28.738 0.072 0.000 0.990 191 Q HN 0.288 nan 8.270 nan 0.000 0.538 192 A N -0.633 122.131 122.820 -0.093 0.000 1.934 192 A HA 0.097 4.417 4.320 0.000 0.000 0.234 192 A C -0.660 176.817 177.584 -0.179 0.000 2.521 192 A CA -0.622 51.341 52.037 -0.124 0.000 2.053 192 A CB -0.391 18.570 19.000 -0.066 0.000 0.479 192 A HN 0.159 nan 8.150 nan 0.000 0.942 193 Q N 0.000 119.596 119.800 -0.339 0.000 2.315 193 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 193 Q CA 0.000 55.601 55.803 -0.337 0.000 1.022 193 Q CB 0.000 28.495 28.738 -0.405 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481