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 2vcw_1_D DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSX DATA SEQUENCE XXXXXXXXXX XXXXXXELLT YNAPHLMQDL DTYLGGREWL IGNSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.026 177.300 -0.456 0.000 1.155 2 P CA 0.000 62.891 63.100 -0.349 0.000 0.800 2 P CB 0.000 31.366 31.700 -0.557 0.000 0.726 3 N N 0.399 118.869 118.700 -0.382 0.000 2.426 3 N HA 0.375 5.115 4.740 0.000 0.000 0.257 3 N C -1.501 173.833 175.510 -0.292 0.000 1.002 3 N CA -0.130 52.772 53.050 -0.247 0.000 0.942 3 N CB 0.101 38.515 38.487 -0.122 0.000 1.112 3 N HN 0.262 nan 8.380 nan 0.000 0.499 4 Y N 1.885 122.173 120.300 -0.021 0.000 2.341 4 Y HA 0.374 4.924 4.550 0.000 0.000 0.337 4 Y C 0.437 176.370 175.900 0.054 0.000 1.014 4 Y CA -0.632 57.470 58.100 0.003 0.000 1.111 4 Y CB 1.500 39.863 38.460 -0.161 0.000 1.194 4 Y HN 0.310 nan 8.280 nan 0.000 0.462 5 K N 4.369 124.934 120.400 0.275 0.000 2.579 5 K HA 0.472 4.792 4.320 0.000 0.000 0.250 5 K C -2.037 174.741 176.600 0.297 0.000 0.952 5 K CA -0.834 55.596 56.287 0.239 0.000 0.857 5 K CB 1.058 33.640 32.500 0.137 0.000 1.123 5 K HN 0.655 nan 8.250 nan 0.000 0.433 6 L N 3.470 124.917 121.223 0.373 0.000 2.289 6 L HA 0.470 4.810 4.340 0.000 0.000 0.285 6 L C -1.029 176.032 176.870 0.319 0.000 1.049 6 L CA 0.423 55.473 54.840 0.350 0.000 0.804 6 L CB 1.767 44.081 42.059 0.426 0.000 1.195 6 L HN 0.585 nan 8.230 nan 0.000 0.428 7 T N 5.111 119.826 114.554 0.267 0.000 2.792 7 T HA 0.587 4.937 4.350 0.000 0.000 0.280 7 T C -1.470 173.352 174.700 0.203 0.000 0.990 7 T CA -0.172 62.076 62.100 0.247 0.000 0.960 7 T CB 0.923 69.954 68.868 0.272 0.000 0.939 7 T HN 0.545 nan 8.240 nan 0.000 0.439 8 Y N 1.638 121.884 120.300 -0.089 0.000 2.788 8 Y HA 0.553 5.103 4.550 0.000 0.000 0.335 8 Y C -1.533 174.193 175.900 -0.291 0.000 1.287 8 Y CA -2.042 55.911 58.100 -0.244 0.000 1.068 8 Y CB 0.718 39.136 38.460 -0.071 0.000 1.340 8 Y HN 0.552 nan 8.280 nan 0.000 0.449 9 F N 1.253 120.786 119.950 -0.695 0.000 2.426 9 F HA 0.182 4.709 4.527 0.000 0.000 0.309 9 F C 0.962 176.695 175.800 -0.113 0.000 1.246 9 F CA -0.175 57.569 58.000 -0.427 0.000 1.229 9 F CB 0.124 38.779 39.000 -0.576 0.000 1.255 9 F HN 0.423 nan 8.300 nan 0.000 0.558 10 N N 2.308 121.104 118.700 0.161 0.000 2.895 10 N HA 0.251 4.991 4.740 0.000 0.000 0.277 10 N C -1.288 174.311 175.510 0.149 0.000 1.185 10 N CA -0.036 53.097 53.050 0.140 0.000 1.106 10 N CB -0.553 37.984 38.487 0.084 0.000 1.422 10 N HN 0.564 nan 8.380 nan 0.000 0.521 11 M N -0.815 118.933 119.600 0.247 0.000 2.732 11 M HA 0.391 4.871 4.480 0.000 0.000 0.272 11 M C -0.056 176.457 176.300 0.356 0.000 1.203 11 M CA -0.928 54.523 55.300 0.251 0.000 0.841 11 M CB 1.669 34.389 32.600 0.200 0.000 1.685 11 M HN -0.137 nan 8.290 nan 0.000 0.492 12 R N 0.937 121.593 120.500 0.261 0.000 2.060 12 R HA 0.240 4.580 4.340 0.000 0.000 0.225 12 R C 1.397 177.814 176.300 0.194 0.000 1.155 12 R CA 1.817 58.054 56.100 0.228 0.000 0.930 12 R CB -0.862 29.533 30.300 0.159 0.000 0.829 12 R HN 1.038 nan 8.270 nan 0.000 0.433 13 G N 1.096 110.022 108.800 0.210 0.000 2.632 13 G HA2 -0.401 3.559 3.960 0.000 0.000 0.322 13 G HA3 -0.401 3.559 3.960 0.000 0.000 0.322 13 G C 0.534 175.436 174.900 0.004 0.000 1.326 13 G CA 0.920 46.147 45.100 0.211 0.000 0.986 13 G HN 0.420 nan 8.290 nan 0.000 0.541 14 R N 0.780 121.220 120.500 -0.101 0.000 2.307 14 R HA 0.281 4.621 4.340 0.000 0.000 0.199 14 R C 2.723 178.794 176.300 -0.382 0.000 1.000 14 R CA 1.053 57.053 56.100 -0.167 0.000 1.023 14 R CB -0.191 30.097 30.300 -0.020 0.000 0.908 14 R HN 0.530 nan 8.270 nan 0.000 0.473 15 A N 0.775 123.139 122.820 -0.759 0.000 2.132 15 A HA -0.059 4.261 4.320 0.000 0.000 0.213 15 A C 1.853 179.310 177.584 -0.212 0.000 1.154 15 A CA 0.467 52.192 52.037 -0.520 0.000 0.753 15 A CB 0.067 18.685 19.000 -0.637 0.000 0.826 15 A HN 0.104 nan 8.150 nan 0.000 0.469 16 E N 0.251 120.379 120.200 -0.119 0.000 2.118 16 E HA -0.197 4.153 4.350 0.000 0.000 0.195 16 E C 1.591 178.138 176.600 -0.089 0.000 0.992 16 E CA 1.316 57.718 56.400 0.003 0.000 0.804 16 E CB -0.349 29.366 29.700 0.025 0.000 0.741 16 E HN 0.499 nan 8.360 nan 0.000 0.458 17 I N 0.276 120.794 120.570 -0.088 0.000 2.208 17 I HA -0.229 3.941 4.170 0.000 0.000 0.245 17 I C 1.874 177.914 176.117 -0.128 0.000 1.097 17 I CA 1.327 62.608 61.300 -0.031 0.000 1.363 17 I CB -0.189 37.908 38.000 0.162 0.000 1.051 17 I HN 0.206 nan 8.210 nan 0.000 0.413 18 I N 0.048 120.459 120.570 -0.264 0.000 2.315 18 I HA -0.258 3.912 4.170 0.000 0.000 0.248 18 I C 2.548 178.287 176.117 -0.630 0.000 1.117 18 I CA 1.105 62.080 61.300 -0.542 0.000 1.404 18 I CB -0.521 37.151 38.000 -0.548 0.000 1.071 18 I HN 0.151 nan 8.210 nan 0.000 0.419 19 R N -0.274 120.009 120.500 -0.362 0.000 2.096 19 R HA -0.172 4.168 4.340 0.000 0.000 0.235 19 R C 2.332 178.377 176.300 -0.425 0.000 1.127 19 R CA 1.436 57.280 56.100 -0.427 0.000 0.968 19 R CB -0.500 29.620 30.300 -0.301 0.000 0.861 19 R HN 0.286 nan 8.270 nan 0.000 0.440 20 Y N 1.062 121.119 120.300 -0.404 0.000 2.200 20 Y HA -0.116 4.434 4.550 0.000 0.000 0.290 20 Y C 2.216 178.030 175.900 -0.145 0.000 1.137 20 Y CA 0.669 58.569 58.100 -0.332 0.000 1.163 20 Y CB -0.442 37.816 38.460 -0.338 0.000 0.988 20 Y HN -0.045 nan 8.280 nan 0.000 0.518 21 I N -1.492 119.116 120.570 0.064 0.000 2.163 21 I HA -0.345 3.825 4.170 0.000 0.000 0.243 21 I C 1.997 178.107 176.117 -0.013 0.000 1.085 21 I CA 1.271 62.593 61.300 0.037 0.000 1.347 21 I CB -0.517 37.326 38.000 -0.262 0.000 1.044 21 I HN 0.035 nan 8.210 nan 0.000 0.408 22 F N 1.053 120.857 119.950 -0.243 0.000 2.095 22 F HA -0.223 4.305 4.527 0.000 0.000 0.298 22 F C 2.633 178.354 175.800 -0.132 0.000 1.104 22 F CA 1.170 58.986 58.000 -0.307 0.000 1.232 22 F CB -1.372 37.219 39.000 -0.681 0.000 0.987 22 F HN 0.022 nan 8.300 nan 0.000 0.475 23 A N -0.921 121.922 122.820 0.038 0.000 1.883 23 A HA -0.286 4.034 4.320 0.000 0.000 0.217 23 A C 2.175 179.819 177.584 0.099 0.000 1.186 23 A CA 1.759 53.815 52.037 0.030 0.000 0.624 23 A CB -1.615 17.324 19.000 -0.101 0.000 0.822 23 A HN 0.469 nan 8.150 nan 0.000 0.444 24 Y N 0.249 120.574 120.300 0.041 0.000 2.224 24 Y HA -0.057 4.493 4.550 0.000 0.000 0.289 24 Y C 1.686 177.641 175.900 0.092 0.000 1.146 24 Y CA 1.782 59.954 58.100 0.119 0.000 1.182 24 Y CB -0.108 38.544 38.460 0.320 0.000 0.983 24 Y HN 0.196 nan 8.280 nan 0.000 0.524 25 L N 0.250 121.574 121.223 0.169 0.000 2.591 25 L HA 0.034 4.374 4.340 0.000 0.000 0.228 25 L C 0.206 177.092 176.870 0.027 0.000 1.133 25 L CA 0.623 55.505 54.840 0.071 0.000 0.880 25 L CB -0.420 41.713 42.059 0.123 0.000 1.033 25 L HN 0.137 nan 8.230 nan 0.000 0.450 26 D N 1.509 121.925 120.400 0.027 0.000 2.737 26 D HA -0.220 4.420 4.640 0.000 0.000 0.238 26 D C -0.417 175.911 176.300 0.046 0.000 1.157 26 D CA 0.643 54.659 54.000 0.027 0.000 0.694 26 D CB -0.868 39.927 40.800 -0.009 0.000 1.021 26 D HN 0.241 nan 8.370 nan 0.000 0.420 27 I N 1.763 122.373 120.570 0.068 0.000 2.362 27 I HA 0.174 4.344 4.170 0.000 0.000 0.289 27 I C 0.575 176.696 176.117 0.007 0.000 0.994 27 I CA -1.012 60.303 61.300 0.026 0.000 1.158 27 I CB 1.505 39.502 38.000 -0.006 0.000 1.315 27 I HN -0.081 nan 8.210 nan 0.000 0.451 28 Q N 6.303 126.115 119.800 0.021 0.000 2.314 28 Q HA 0.339 4.679 4.340 0.000 0.000 0.258 28 Q C -1.023 174.987 176.000 0.017 0.000 0.954 28 Q CA -0.033 55.782 55.803 0.021 0.000 0.890 28 Q CB 1.418 30.156 28.738 0.000 0.000 1.210 28 Q HN 0.588 nan 8.270 nan 0.000 0.410 29 Y N -2.491 117.673 120.300 -0.226 0.000 2.638 29 Y HA 0.439 4.989 4.550 0.000 0.000 0.335 29 Y C -0.832 175.023 175.900 -0.076 0.000 1.155 29 Y CA -1.498 56.461 58.100 -0.236 0.000 1.046 29 Y CB 1.118 39.186 38.460 -0.653 0.000 1.303 29 Y HN 0.553 nan 8.280 nan 0.000 0.460 30 E N 1.606 121.790 120.200 -0.027 0.000 2.152 30 E HA 0.117 4.467 4.350 0.000 0.000 0.285 30 E C -1.216 175.395 176.600 0.019 0.000 1.043 30 E CA -0.464 55.902 56.400 -0.056 0.000 0.839 30 E CB 0.530 30.251 29.700 0.035 0.000 1.069 30 E HN 0.660 nan 8.360 nan 0.000 0.399 31 D N 4.189 124.510 120.400 -0.132 0.000 2.522 31 D HA -0.016 4.624 4.640 0.000 0.000 0.218 31 D C -0.869 175.556 176.300 0.209 0.000 1.149 31 D CA -0.128 53.927 54.000 0.092 0.000 0.981 31 D CB -0.183 40.625 40.800 0.013 0.000 1.041 31 D HN 0.486 nan 8.370 nan 0.000 0.518 32 H N 3.932 123.092 119.070 0.149 0.000 2.864 32 H HA 0.267 4.823 4.556 0.000 0.000 0.281 32 H C -0.337 175.080 175.328 0.147 0.000 1.093 32 H CA -0.406 55.718 56.048 0.127 0.000 1.453 32 H CB 0.463 30.293 29.762 0.112 0.000 1.462 32 H HN 0.214 nan 8.280 nan 0.000 0.480 33 R N 6.517 126.901 120.500 -0.194 0.000 2.310 33 R HA 0.261 4.601 4.340 0.000 0.000 0.324 33 R C 0.163 176.280 176.300 -0.304 0.000 0.955 33 R CA -0.680 55.331 56.100 -0.149 0.000 0.830 33 R CB 1.387 31.708 30.300 0.035 0.000 1.154 33 R HN 0.579 nan 8.270 nan 0.000 0.458 34 I N -1.274 119.127 120.570 -0.282 0.000 2.713 34 I HA 0.334 4.504 4.170 0.000 0.000 0.300 34 I C -0.062 176.082 176.117 0.046 0.000 1.009 34 I CA -0.722 60.491 61.300 -0.146 0.000 1.305 34 I CB 1.057 39.020 38.000 -0.060 0.000 1.430 34 I HN 0.420 nan 8.210 nan 0.000 0.546 35 E N 3.340 123.594 120.200 0.089 0.000 2.338 35 E HA 0.045 4.395 4.350 0.000 0.000 0.272 35 E C 0.312 177.023 176.600 0.185 0.000 1.029 35 E CA -0.467 56.001 56.400 0.113 0.000 0.872 35 E CB 0.984 30.738 29.700 0.091 0.000 1.015 35 E HN 0.587 nan 8.360 nan 0.000 0.417 36 Q N 1.504 121.386 119.800 0.137 0.000 2.181 36 Q HA -0.187 4.153 4.340 0.000 0.000 0.205 36 Q C 1.722 177.820 176.000 0.164 0.000 0.980 36 Q CA 1.421 57.287 55.803 0.106 0.000 0.862 36 Q CB -0.115 28.575 28.738 -0.080 0.000 0.905 36 Q HN 0.630 nan 8.270 nan 0.000 0.429 37 A N 0.544 123.437 122.820 0.122 0.000 2.206 37 A HA -0.082 4.238 4.320 0.000 0.000 0.211 37 A C 0.851 178.515 177.584 0.134 0.000 1.158 37 A CA 0.852 52.955 52.037 0.110 0.000 0.761 37 A CB 0.137 19.178 19.000 0.069 0.000 0.801 37 A HN 0.107 nan 8.150 nan 0.000 0.473 38 D N -2.093 118.416 120.400 0.183 0.000 2.398 38 D HA -0.001 4.639 4.640 0.000 0.000 0.210 38 D C 1.225 177.671 176.300 0.243 0.000 1.094 38 D CA -0.350 53.753 54.000 0.172 0.000 0.839 38 D CB -0.274 40.618 40.800 0.153 0.000 0.963 38 D HN 0.718 nan 8.370 nan 0.000 0.506 39 W N 2.654 124.024 121.300 0.115 0.000 2.378 39 W HA -0.096 4.564 4.660 0.000 0.000 0.313 39 W C -1.150 175.424 176.519 0.092 0.000 1.197 39 W CA 0.863 58.294 57.345 0.144 0.000 1.304 39 W CB -0.794 28.840 29.460 0.290 0.000 1.148 39 W HN -0.015 nan 8.180 nan 0.000 0.494 40 P HA -0.242 nan 4.420 nan 0.000 0.216 40 P C 1.248 178.389 177.300 -0.266 0.000 1.154 40 P CA 2.010 64.959 63.100 -0.252 0.000 0.865 40 P CB -0.370 31.289 31.700 -0.068 0.000 0.789 41 E N -0.302 119.811 120.200 -0.145 0.000 2.072 41 E HA -0.091 4.259 4.350 0.000 0.000 0.191 41 E C 2.331 178.838 176.600 -0.156 0.000 0.985 41 E CA 0.947 57.281 56.400 -0.110 0.000 0.801 41 E CB -0.586 29.095 29.700 -0.031 0.000 0.750 41 E HN 0.385 nan 8.360 nan 0.000 0.452 42 I N 1.056 121.517 120.570 -0.181 0.000 2.406 42 I HA -0.188 3.982 4.170 0.000 0.000 0.249 42 I C 2.641 178.542 176.117 -0.361 0.000 1.122 42 I CA 0.656 61.860 61.300 -0.160 0.000 1.431 42 I CB -0.251 37.783 38.000 0.056 0.000 1.087 42 I HN 0.028 nan 8.210 nan 0.000 0.424 43 K N 1.463 121.351 120.400 -0.853 0.000 2.077 43 K HA -0.285 4.036 4.320 0.000 0.000 0.213 43 K C 2.247 178.630 176.600 -0.362 0.000 1.051 43 K CA 2.418 58.155 56.287 -0.918 0.000 0.929 43 K CB -0.149 31.667 32.500 -1.139 0.000 0.715 43 K HN 0.413 nan 8.250 nan 0.000 0.451 44 S N -0.482 115.051 115.700 -0.279 0.000 2.474 44 S HA -0.110 4.360 4.470 0.000 0.000 0.235 44 S C 1.789 176.316 174.600 -0.123 0.000 0.997 44 S CA 1.459 59.560 58.200 -0.166 0.000 0.949 44 S CB -0.597 62.520 63.200 -0.137 0.000 0.766 44 S HN 0.548 nan 8.310 nan 0.000 0.517 45 T N -0.260 114.226 114.554 -0.113 0.000 3.129 45 T HA 0.364 4.714 4.350 0.000 0.000 0.251 45 T C 0.415 175.086 174.700 -0.047 0.000 1.117 45 T CA -0.315 61.744 62.100 -0.068 0.000 1.034 45 T CB -0.562 68.282 68.868 -0.041 0.000 0.968 45 T HN 0.359 nan 8.240 nan 0.000 0.526 46 L N 1.751 122.944 121.223 -0.050 0.000 2.322 46 L HA 0.388 4.728 4.340 0.000 0.000 0.279 46 L C -1.096 175.735 176.870 -0.066 0.000 1.036 46 L CA -2.751 52.085 54.840 -0.006 0.000 0.807 46 L CB 1.415 43.524 42.059 0.084 0.000 1.226 46 L HN -0.169 nan 8.230 nan 0.000 0.433 47 P HA -0.238 nan 4.420 nan 0.000 0.218 47 P C 0.587 177.596 177.300 -0.485 0.000 1.165 47 P CA 1.996 64.941 63.100 -0.259 0.000 0.922 47 P CB 0.080 31.665 31.700 -0.191 0.000 0.794 48 F N -2.594 117.265 119.950 -0.151 0.000 2.814 48 F HA 0.467 4.994 4.527 0.000 0.000 0.326 48 F C 1.353 177.165 175.800 0.021 0.000 1.159 48 F CA 0.023 57.984 58.000 -0.064 0.000 1.234 48 F CB -0.011 38.949 39.000 -0.067 0.000 1.016 48 F HN 0.003 nan 8.300 nan 0.000 0.510 49 G N 1.211 110.085 108.800 0.124 0.000 2.283 49 G HA2 -0.271 3.689 3.960 0.000 0.000 0.280 49 G HA3 -0.271 3.689 3.960 0.000 0.000 0.280 49 G C 0.050 175.157 174.900 0.345 0.000 1.029 49 G CA 0.199 45.385 45.100 0.143 0.000 0.840 49 G HN 0.148 nan 8.290 nan 0.000 0.505 50 K N -0.257 120.361 120.400 0.363 0.000 2.385 50 K HA 0.737 5.057 4.320 0.000 0.000 0.248 50 K C 0.529 177.329 176.600 0.332 0.000 0.955 50 K CA -0.860 55.660 56.287 0.388 0.000 0.816 50 K CB 2.310 34.989 32.500 0.299 0.000 1.250 50 K HN 0.506 nan 8.250 nan 0.000 0.434 51 I N -1.216 119.473 120.570 0.197 0.000 2.846 51 I HA 0.605 4.775 4.170 0.000 0.000 0.307 51 I C -2.353 173.912 176.117 0.247 0.000 1.053 51 I CA -2.567 58.818 61.300 0.140 0.000 1.050 51 I CB 1.976 39.902 38.000 -0.123 0.000 1.239 51 I HN 0.275 nan 8.210 nan 0.000 0.439 52 P HA 0.396 nan 4.420 nan 0.000 0.276 52 P C -0.882 176.512 177.300 0.156 0.000 1.244 52 P CA -0.180 63.033 63.100 0.188 0.000 0.801 52 P CB 1.427 33.114 31.700 -0.023 0.000 1.006 53 I N -1.520 119.151 120.570 0.168 0.000 2.740 53 I HA 0.677 4.847 4.170 0.000 0.000 0.303 53 I C -1.186 175.030 176.117 0.165 0.000 1.044 53 I CA -1.501 59.903 61.300 0.174 0.000 1.064 53 I CB 2.157 40.267 38.000 0.184 0.000 1.249 53 I HN 0.081 nan 8.210 nan 0.000 0.433 54 L N 3.579 124.898 121.223 0.159 0.000 2.404 54 L HA 0.504 4.844 4.340 0.000 0.000 0.272 54 L C -0.842 176.144 176.870 0.194 0.000 0.980 54 L CA 0.076 55.036 54.840 0.199 0.000 0.836 54 L CB 1.675 43.850 42.059 0.193 0.000 1.238 54 L HN 0.665 nan 8.230 nan 0.000 0.408 55 E N 4.306 124.623 120.200 0.195 0.000 2.167 55 E HA 0.452 4.802 4.350 0.000 0.000 0.284 55 E C -1.068 175.616 176.600 0.140 0.000 1.016 55 E CA -0.523 55.960 56.400 0.137 0.000 0.817 55 E CB 1.851 31.612 29.700 0.102 0.000 1.080 55 E HN 0.385 nan 8.360 nan 0.000 0.397 56 V N 4.162 124.125 119.914 0.083 0.000 2.325 56 V HA 0.084 4.204 4.120 0.000 0.000 0.280 56 V C -0.514 175.544 176.094 -0.060 0.000 1.016 56 V CA -0.784 61.508 62.300 -0.013 0.000 0.818 56 V CB 0.967 32.837 31.823 0.078 0.000 1.019 56 V HN 0.763 nan 8.190 nan 0.000 0.434 57 D N 4.367 124.706 120.400 -0.101 0.000 2.699 57 D HA -0.190 4.450 4.640 0.000 0.000 0.239 57 D C 1.373 177.654 176.300 -0.032 0.000 1.136 57 D CA 1.755 55.712 54.000 -0.071 0.000 0.668 57 D CB -1.114 39.643 40.800 -0.072 0.000 1.060 57 D HN 1.266 nan 8.370 nan 0.000 0.429 58 G N -0.553 108.237 108.800 -0.016 0.000 2.458 58 G HA2 -0.376 3.584 3.960 0.000 0.000 0.237 58 G HA3 -0.376 3.584 3.960 0.000 0.000 0.237 58 G C 0.470 175.377 174.900 0.011 0.000 1.113 58 G CA 0.280 45.380 45.100 -0.001 0.000 0.655 58 G HN 0.600 nan 8.290 nan 0.000 0.513 59 L N 2.743 123.970 121.223 0.007 0.000 2.513 59 L HA 0.453 4.793 4.340 0.000 0.000 0.272 59 L C 0.139 177.031 176.870 0.037 0.000 1.187 59 L CA 0.374 55.222 54.840 0.014 0.000 0.895 59 L CB 0.547 42.606 42.059 -0.000 0.000 1.147 59 L HN 0.223 nan 8.230 nan 0.000 0.483 60 T N 6.766 121.349 114.554 0.047 0.000 2.744 60 T HA 0.470 4.820 4.350 0.000 0.000 0.291 60 T C -0.093 174.666 174.700 0.100 0.000 0.957 60 T CA -0.344 61.803 62.100 0.078 0.000 1.002 60 T CB 0.743 69.656 68.868 0.075 0.000 0.919 60 T HN 0.394 nan 8.240 nan 0.000 0.468 61 L N 4.925 126.216 121.223 0.113 0.000 2.334 61 L HA 0.629 4.969 4.340 0.000 0.000 0.276 61 L C 0.379 177.359 176.870 0.185 0.000 1.014 61 L CA -1.134 53.774 54.840 0.113 0.000 0.815 61 L CB 1.348 43.417 42.059 0.016 0.000 1.268 61 L HN 0.751 nan 8.230 nan 0.000 0.428 62 H N 1.930 121.021 119.070 0.036 0.000 2.906 62 H HA 0.483 5.039 4.556 0.000 0.000 0.337 62 H C -1.352 173.977 175.328 0.002 0.000 1.257 62 H CA -0.860 55.218 56.048 0.050 0.000 1.192 62 H CB 1.741 31.569 29.762 0.110 0.000 1.912 62 H HN 0.508 nan 8.280 nan 0.000 0.573 63 Q N 0.567 120.281 119.800 -0.143 0.000 2.418 63 Q HA -0.142 4.199 4.340 0.000 0.000 0.290 63 Q C 1.182 177.095 176.000 -0.145 0.000 1.266 63 Q CA 0.825 56.509 55.803 -0.199 0.000 0.732 63 Q CB -1.274 27.231 28.738 -0.388 0.000 0.850 63 Q HN 1.018 nan 8.270 nan 0.000 0.314 64 S N 1.400 117.045 115.700 -0.091 0.000 2.374 64 S HA -0.185 4.285 4.470 0.000 0.000 0.227 64 S C 1.665 176.166 174.600 -0.165 0.000 1.037 64 S CA 1.671 59.798 58.200 -0.122 0.000 1.024 64 S CB -0.094 63.048 63.200 -0.096 0.000 0.861 64 S HN 0.618 nan 8.310 nan 0.000 0.456 65 L N 1.097 122.241 121.223 -0.131 0.000 2.240 65 L HA 0.111 4.451 4.340 0.000 0.000 0.211 65 L C 3.165 179.934 176.870 -0.169 0.000 1.106 65 L CA 0.842 55.605 54.840 -0.128 0.000 0.793 65 L CB -0.854 41.185 42.059 -0.033 0.000 0.927 65 L HN 0.476 nan 8.230 nan 0.000 0.446 66 A N 0.716 123.441 122.820 -0.158 0.000 1.898 66 A HA -0.145 4.175 4.320 0.000 0.000 0.216 66 A C 2.206 179.691 177.584 -0.166 0.000 1.181 66 A CA 1.347 53.292 52.037 -0.154 0.000 0.620 66 A CB -0.520 18.368 19.000 -0.187 0.000 0.819 66 A HN 0.306 nan 8.150 nan 0.000 0.442 67 I N -0.164 120.295 120.570 -0.186 0.000 2.179 67 I HA -0.265 3.905 4.170 0.000 0.000 0.242 67 I C 2.984 178.937 176.117 -0.274 0.000 1.088 67 I CA 1.046 62.252 61.300 -0.157 0.000 1.357 67 I CB -0.365 37.543 38.000 -0.153 0.000 1.051 67 I HN 0.341 nan 8.210 nan 0.000 0.409 68 A N 0.735 123.283 122.820 -0.453 0.000 1.908 68 A HA -0.278 4.042 4.320 0.000 0.000 0.218 68 A C 2.447 179.411 177.584 -1.034 0.000 1.181 68 A CA 2.060 53.624 52.037 -0.788 0.000 0.627 68 A CB -0.707 17.721 19.000 -0.954 0.000 0.818 68 A HN 0.378 nan 8.150 nan 0.000 0.445 69 R N -2.197 117.803 120.500 -0.833 0.000 2.092 69 R HA -0.160 4.180 4.340 0.000 0.000 0.231 69 R C 2.080 178.196 176.300 -0.307 0.000 1.119 69 R CA 1.706 57.468 56.100 -0.563 0.000 0.970 69 R CB -0.461 29.732 30.300 -0.180 0.000 0.864 69 R HN 0.633 nan 8.270 nan 0.000 0.440 70 Y N 1.069 121.180 120.300 -0.314 0.000 2.145 70 Y HA -0.159 4.391 4.550 0.000 0.000 0.286 70 Y C 1.743 177.520 175.900 -0.205 0.000 1.145 70 Y CA 1.681 59.661 58.100 -0.201 0.000 1.148 70 Y CB -0.310 38.063 38.460 -0.145 0.000 0.981 70 Y HN 0.017 nan 8.280 nan 0.000 0.507 71 L N -0.176 120.815 121.223 -0.388 0.000 2.191 71 L HA -0.173 4.167 4.340 0.000 0.000 0.212 71 L C 2.356 178.981 176.870 -0.408 0.000 1.103 71 L CA 1.812 56.385 54.840 -0.446 0.000 0.769 71 L CB -0.848 40.952 42.059 -0.431 0.000 0.908 71 L HN 0.420 nan 8.230 nan 0.000 0.438 72 T N -3.754 110.529 114.554 -0.451 0.000 3.067 72 T HA -0.058 4.292 4.350 0.000 0.000 0.257 72 T C 0.971 175.532 174.700 -0.232 0.000 1.105 72 T CA -0.194 61.691 62.100 -0.359 0.000 1.104 72 T CB -0.035 68.518 68.868 -0.525 0.000 0.925 72 T HN 0.068 nan 8.240 nan 0.000 0.498 73 K N 2.003 122.258 120.400 -0.243 0.000 2.484 73 K HA -0.020 4.300 4.320 0.000 0.000 0.280 73 K C -0.084 176.435 176.600 -0.136 0.000 1.013 73 K CA 0.275 56.469 56.287 -0.156 0.000 1.029 73 K CB 0.015 32.423 32.500 -0.153 0.000 0.902 73 K HN 0.194 nan 8.250 nan 0.000 0.481 74 N N 0.938 119.589 118.700 -0.082 0.000 2.850 74 N HA -0.161 4.579 4.740 0.000 0.000 0.249 74 N C -0.626 174.854 175.510 -0.050 0.000 1.060 74 N CA 1.591 54.605 53.050 -0.060 0.000 0.825 74 N CB -1.617 36.832 38.487 -0.063 0.000 1.132 74 N HN 0.852 nan 8.380 nan 0.000 0.564 75 T N -3.313 111.209 114.554 -0.053 0.000 2.940 75 T HA 0.522 4.872 4.350 0.000 0.000 0.288 75 T C 0.852 175.543 174.700 -0.015 0.000 1.045 75 T CA -0.088 61.998 62.100 -0.024 0.000 1.018 75 T CB 1.853 70.707 68.868 -0.024 0.000 1.151 75 T HN 0.015 nan 8.240 nan 0.000 0.529 76 D N 0.020 120.431 120.400 0.019 0.000 2.378 76 D HA 0.006 4.646 4.640 0.000 0.000 0.227 76 D C 1.505 177.754 176.300 -0.086 0.000 1.012 76 D CA 0.404 54.400 54.000 -0.007 0.000 0.905 76 D CB -0.468 40.348 40.800 0.026 0.000 0.895 76 D HN 0.487 nan 8.370 nan 0.000 0.532 77 L N -0.310 120.846 121.223 -0.111 0.000 2.492 77 L HA 0.261 4.601 4.340 0.000 0.000 0.223 77 L C 1.314 178.166 176.870 -0.030 0.000 1.132 77 L CA -0.074 54.636 54.840 -0.217 0.000 0.850 77 L CB -0.256 41.624 42.059 -0.298 0.000 0.966 77 L HN 0.098 nan 8.230 nan 0.000 0.454 78 A N 0.195 123.011 122.820 -0.007 0.000 2.322 78 A HA 0.518 4.838 4.320 0.000 0.000 0.269 78 A C 0.734 178.323 177.584 0.007 0.000 1.094 78 A CA 0.076 52.147 52.037 0.057 0.000 0.807 78 A CB 0.145 19.152 19.000 0.011 0.000 1.047 78 A HN 0.209 nan 8.150 nan 0.000 0.487 79 G N 0.353 109.164 108.800 0.019 0.000 2.562 79 G HA2 0.161 4.121 3.960 0.000 0.000 0.233 79 G HA3 0.161 4.121 3.960 0.000 0.000 0.233 79 G C 0.421 175.316 174.900 -0.009 0.000 1.266 79 G CA -0.267 44.828 45.100 -0.007 0.000 0.852 79 G HN 0.736 nan 8.290 nan 0.000 0.581 80 N N -0.735 117.960 118.700 -0.009 0.000 2.457 80 N HA 0.002 4.742 4.740 0.000 0.000 0.180 80 N C 1.220 176.729 175.510 -0.002 0.000 1.050 80 N CA 1.221 54.266 53.050 -0.007 0.000 0.906 80 N CB 0.205 38.688 38.487 -0.006 0.000 0.968 80 N HN 0.734 nan 8.380 nan 0.000 0.445 81 T N -2.976 111.579 114.554 0.001 0.000 2.865 81 T HA 0.343 4.693 4.350 0.000 0.000 0.294 81 T C 0.820 175.511 174.700 -0.016 0.000 1.119 81 T CA -0.742 61.356 62.100 -0.004 0.000 1.007 81 T CB 2.244 71.113 68.868 0.002 0.000 1.225 81 T HN -0.262 nan 8.240 nan 0.000 0.515 82 E N 0.338 120.524 120.200 -0.023 0.000 2.085 82 E HA -0.153 4.197 4.350 0.000 0.000 0.194 82 E C 1.692 178.250 176.600 -0.070 0.000 0.994 82 E CA 1.231 57.609 56.400 -0.036 0.000 0.801 82 E CB -0.378 29.302 29.700 -0.032 0.000 0.743 82 E HN 0.661 nan 8.360 nan 0.000 0.453 83 M N 1.280 120.829 119.600 -0.084 0.000 2.175 83 M HA -0.106 4.375 4.480 0.000 0.000 0.264 83 M C 1.744 177.894 176.300 -0.250 0.000 1.063 83 M CA 1.543 56.734 55.300 -0.181 0.000 1.119 83 M CB -0.072 32.457 32.600 -0.119 0.000 1.377 83 M HN -0.022 nan 8.290 nan 0.000 0.415 84 E N -0.576 119.591 120.200 -0.055 0.000 2.110 84 E HA -0.244 4.106 4.350 0.000 0.000 0.193 84 E C 2.039 178.636 176.600 -0.006 0.000 0.988 84 E CA 1.456 57.883 56.400 0.045 0.000 0.804 84 E CB -0.164 29.569 29.700 0.054 0.000 0.745 84 E HN 0.682 nan 8.360 nan 0.000 0.458 85 Q N -0.093 119.685 119.800 -0.036 0.000 2.124 85 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 85 Q C 2.407 178.375 176.000 -0.053 0.000 0.977 85 Q CA 1.203 56.994 55.803 -0.020 0.000 0.850 85 Q CB -0.286 28.452 28.738 0.000 0.000 0.901 85 Q HN 0.321 nan 8.270 nan 0.000 0.429 86 C N 0.520 119.747 119.300 -0.122 0.000 2.432 86 C HA -0.154 4.306 4.460 0.000 0.000 0.277 86 C C 2.502 177.419 174.990 -0.121 0.000 1.249 86 C CA 0.741 59.668 59.018 -0.152 0.000 1.725 86 C CB -0.892 26.705 27.740 -0.238 0.000 2.028 86 C HN 0.536 nan 8.230 nan 0.000 0.477 87 H N -0.107 118.943 119.070 -0.034 0.000 2.353 87 H HA -0.062 4.494 4.556 0.000 0.000 0.300 87 H C 2.375 177.643 175.328 -0.101 0.000 1.090 87 H CA 1.929 57.955 56.048 -0.036 0.000 1.327 87 H CB -0.892 28.880 29.762 0.017 0.000 1.383 87 H HN 0.401 nan 8.280 nan 0.000 0.508 88 V N 1.479 121.381 119.914 -0.021 0.000 2.255 88 V HA -0.237 3.883 4.120 0.000 0.000 0.247 88 V C 2.119 178.031 176.094 -0.303 0.000 1.051 88 V CA 2.118 64.289 62.300 -0.215 0.000 1.018 88 V CB -0.376 31.287 31.823 -0.266 0.000 0.641 88 V HN 0.329 nan 8.190 nan 0.000 0.445 89 D N 0.227 120.516 120.400 -0.185 0.000 2.158 89 D HA -0.161 4.479 4.640 0.000 0.000 0.197 89 D C 2.169 178.389 176.300 -0.134 0.000 0.995 89 D CA 1.720 55.633 54.000 -0.146 0.000 0.846 89 D CB -0.350 40.427 40.800 -0.039 0.000 0.941 89 D HN 0.461 nan 8.370 nan 0.000 0.456 90 A N 0.873 123.636 122.820 -0.096 0.000 1.873 90 A HA -0.133 4.187 4.320 0.000 0.000 0.215 90 A C 2.193 179.703 177.584 -0.123 0.000 1.186 90 A CA 0.794 52.784 52.037 -0.078 0.000 0.616 90 A CB -0.435 18.547 19.000 -0.030 0.000 0.823 90 A HN 0.103 nan 8.150 nan 0.000 0.442 91 I N 0.037 120.504 120.570 -0.172 0.000 2.179 91 I HA -0.175 3.995 4.170 0.000 0.000 0.242 91 I C 2.556 178.594 176.117 -0.132 0.000 1.088 91 I CA 1.128 62.302 61.300 -0.209 0.000 1.357 91 I CB -1.369 36.483 38.000 -0.245 0.000 1.051 91 I HN 0.127 nan 8.210 nan 0.000 0.409 92 V N 1.235 121.026 119.914 -0.206 0.000 2.287 92 V HA -0.298 3.822 4.120 0.000 0.000 0.248 92 V C 2.221 178.296 176.094 -0.031 0.000 1.053 92 V CA 2.059 64.246 62.300 -0.189 0.000 1.027 92 V CB -0.682 30.784 31.823 -0.596 0.000 0.646 92 V HN 0.339 nan 8.190 nan 0.000 0.447 93 D N -0.368 119.995 120.400 -0.061 0.000 2.144 93 D HA -0.123 4.517 4.640 0.000 0.000 0.199 93 D C 2.285 178.610 176.300 0.041 0.000 0.984 93 D CA 1.730 55.730 54.000 0.000 0.000 0.834 93 D CB -0.382 40.408 40.800 -0.018 0.000 0.955 93 D HN 0.411 nan 8.370 nan 0.000 0.465 94 T N 1.040 115.598 114.554 0.008 0.000 2.746 94 T HA -0.072 4.278 4.350 0.000 0.000 0.267 94 T C 2.227 176.978 174.700 0.084 0.000 1.039 94 T CA 0.626 62.737 62.100 0.018 0.000 1.142 94 T CB -0.211 68.618 68.868 -0.064 0.000 0.866 94 T HN 0.121 nan 8.240 nan 0.000 0.444 95 L N 0.555 121.841 121.223 0.105 0.000 2.056 95 L HA -0.058 4.282 4.340 0.000 0.000 0.207 95 L C 2.516 179.528 176.870 0.238 0.000 1.078 95 L CA 1.287 56.218 54.840 0.152 0.000 0.749 95 L CB -0.468 41.703 42.059 0.187 0.000 0.901 95 L HN 0.197 nan 8.230 nan 0.000 0.433 96 D N -0.035 120.549 120.400 0.307 0.000 2.097 96 D HA -0.199 4.441 4.640 0.000 0.000 0.197 96 D C 1.729 178.146 176.300 0.195 0.000 0.984 96 D CA 1.195 55.376 54.000 0.302 0.000 0.826 96 D CB 0.101 41.063 40.800 0.270 0.000 0.973 96 D HN 0.157 nan 8.370 nan 0.000 0.460 97 D N -0.518 119.974 120.400 0.153 0.000 2.116 97 D HA -0.202 4.439 4.640 0.000 0.000 0.193 97 D C 1.771 178.140 176.300 0.116 0.000 0.998 97 D CA 0.652 54.716 54.000 0.106 0.000 0.836 97 D CB -0.588 40.262 40.800 0.085 0.000 0.951 97 D HN 0.277 nan 8.370 nan 0.000 0.449 98 F N 1.078 121.047 119.950 0.032 0.000 2.026 98 F HA -0.222 4.305 4.527 -0.000 0.000 0.296 98 F C 2.437 178.246 175.800 0.014 0.000 1.133 98 F CA 1.812 59.826 58.000 0.024 0.000 1.188 98 F CB -0.355 38.664 39.000 0.033 0.000 0.968 98 F HN -0.123 nan 8.300 nan 0.000 0.476 99 M N -0.006 119.760 119.600 0.277 0.000 2.346 99 M HA -0.094 4.386 4.480 0.000 0.000 0.263 99 M C 0.668 176.990 176.300 0.036 0.000 1.064 99 M CA 1.132 56.519 55.300 0.144 0.000 1.083 99 M CB -0.299 32.392 32.600 0.152 0.000 1.399 99 M HN 0.097 nan 8.290 nan 0.000 0.435 119 L N 1.561 122.796 121.223 0.020 0.000 2.341 119 L HA 0.086 4.426 4.340 0.000 0.000 0.214 119 L C 1.312 178.213 176.870 0.052 0.000 1.115 119 L CA 0.451 55.278 54.840 -0.022 0.000 0.820 119 L CB 0.309 42.245 42.059 -0.205 0.000 0.944 119 L HN 0.112 nan 8.230 nan 0.000 0.452 120 L N -0.730 120.534 121.223 0.069 0.000 2.554 120 L HA 0.004 4.345 4.340 0.000 0.000 0.226 120 L C 2.005 178.940 176.870 0.108 0.000 1.137 120 L CA 0.956 55.882 54.840 0.142 0.000 0.863 120 L CB -1.449 40.676 42.059 0.110 0.000 0.985 120 L HN 0.278 nan 8.230 nan 0.000 0.451 121 T N -1.976 112.601 114.554 0.039 0.000 3.004 121 T HA -0.012 4.338 4.350 0.000 0.000 0.243 121 T C 1.778 176.418 174.700 -0.101 0.000 1.020 121 T CA 0.704 62.740 62.100 -0.106 0.000 1.145 121 T CB -0.075 68.609 68.868 -0.308 0.000 0.876 121 T HN 0.098 nan 8.240 nan 0.000 0.449 122 Y N 1.908 122.283 120.300 0.125 0.000 2.163 122 Y HA 0.119 4.669 4.550 0.000 0.000 0.288 122 Y C 2.540 178.597 175.900 0.261 0.000 1.112 122 Y CA 0.675 58.870 58.100 0.158 0.000 1.104 122 Y CB -0.353 38.141 38.460 0.057 0.000 1.016 122 Y HN 0.076 nan 8.280 nan 0.000 0.497 123 N N 0.119 119.058 118.700 0.397 0.000 2.207 123 N HA -0.058 4.682 4.740 0.000 0.000 0.182 123 N C 1.885 177.722 175.510 0.544 0.000 1.020 123 N CA 1.155 54.467 53.050 0.437 0.000 0.858 123 N CB -0.751 37.969 38.487 0.388 0.000 0.991 123 N HN 0.328 nan 8.380 nan 0.000 0.427 124 A N 1.743 124.896 122.820 0.556 0.000 1.859 124 A HA -0.115 4.205 4.320 0.000 0.000 0.217 124 A C -0.198 177.458 177.584 0.119 0.000 1.198 124 A CA 1.745 53.982 52.037 0.334 0.000 0.629 124 A CB -1.686 17.525 19.000 0.353 0.000 0.830 124 A HN 0.217 nan 8.150 nan 0.000 0.446 125 P HA -0.123 nan 4.420 nan 0.000 0.218 125 P C 0.756 178.048 177.300 -0.012 0.000 1.148 125 P CA 1.632 64.760 63.100 0.046 0.000 0.822 125 P CB -0.207 31.501 31.700 0.014 0.000 0.784 126 H N -1.398 117.710 119.070 0.064 0.000 2.357 126 H HA -0.073 4.483 4.556 0.000 0.000 0.301 126 H C 1.808 177.127 175.328 -0.015 0.000 1.082 126 H CA 1.060 57.135 56.048 0.046 0.000 1.342 126 H CB -0.937 28.874 29.762 0.081 0.000 1.389 126 H HN -0.011 nan 8.280 nan 0.000 0.511 127 L N -0.133 121.134 121.223 0.073 0.000 2.046 127 L HA -0.172 4.168 4.340 0.000 0.000 0.208 127 L C 1.764 178.528 176.870 -0.175 0.000 1.077 127 L CA 1.584 56.372 54.840 -0.087 0.000 0.747 127 L CB -0.419 41.474 42.059 -0.277 0.000 0.896 127 L HN 0.228 nan 8.230 nan 0.000 0.432 128 M N -1.051 118.427 119.600 -0.204 0.000 2.117 128 M HA -0.189 4.292 4.480 0.000 0.000 0.262 128 M C 2.345 178.347 176.300 -0.496 0.000 1.065 128 M CA 1.658 56.728 55.300 -0.382 0.000 1.114 128 M CB -1.381 30.969 32.600 -0.415 0.000 1.361 128 M HN 0.391 nan 8.290 nan 0.000 0.408 129 Q N 1.018 120.661 119.800 -0.261 0.000 2.050 129 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 129 Q C 1.515 177.473 176.000 -0.070 0.000 0.980 129 Q CA 1.857 57.614 55.803 -0.077 0.000 0.840 129 Q CB -0.295 28.452 28.738 0.016 0.000 0.898 129 Q HN 0.390 nan 8.270 nan 0.000 0.424 130 D N -0.381 119.981 120.400 -0.063 0.000 2.104 130 D HA -0.163 4.477 4.640 0.000 0.000 0.194 130 D C 1.795 178.054 176.300 -0.068 0.000 0.994 130 D CA 1.056 55.032 54.000 -0.040 0.000 0.830 130 D CB -0.283 40.499 40.800 -0.030 0.000 0.959 130 D HN 0.251 nan 8.370 nan 0.000 0.452 131 L N 0.889 122.011 121.223 -0.168 0.000 2.093 131 L HA -0.138 4.202 4.340 0.000 0.000 0.208 131 L C 1.747 178.515 176.870 -0.170 0.000 1.085 131 L CA 1.620 56.327 54.840 -0.222 0.000 0.755 131 L CB -0.383 41.411 42.059 -0.441 0.000 0.904 131 L HN -0.104 nan 8.230 nan 0.000 0.435 132 D N -1.509 118.774 120.400 -0.195 0.000 2.117 132 D HA -0.170 4.470 4.640 0.000 0.000 0.197 132 D C 1.877 178.147 176.300 -0.049 0.000 0.987 132 D CA 1.716 55.647 54.000 -0.115 0.000 0.829 132 D CB 0.126 40.913 40.800 -0.023 0.000 0.961 132 D HN 0.342 nan 8.370 nan 0.000 0.460 133 T N -0.689 113.852 114.554 -0.023 0.000 2.737 133 T HA -0.178 4.172 4.350 0.000 0.000 0.265 133 T C 1.744 176.432 174.700 -0.019 0.000 1.038 133 T CA 1.250 63.343 62.100 -0.011 0.000 1.144 133 T CB -0.696 68.177 68.868 0.007 0.000 0.866 133 T HN 0.281 nan 8.240 nan 0.000 0.434 134 Y N 1.516 121.747 120.300 -0.114 0.000 2.165 134 Y HA -0.120 4.430 4.550 -0.000 0.000 0.286 134 Y C 2.117 177.936 175.900 -0.135 0.000 1.155 134 Y CA 0.946 58.972 58.100 -0.123 0.000 1.164 134 Y CB -0.391 37.985 38.460 -0.140 0.000 0.978 134 Y HN 0.095 nan 8.280 nan 0.000 0.513 135 L N 0.309 121.486 121.223 -0.077 0.000 2.072 135 L HA 0.134 4.474 4.340 0.000 0.000 0.205 135 L C 1.917 178.668 176.870 -0.197 0.000 1.079 135 L CA 1.609 56.352 54.840 -0.162 0.000 0.752 135 L CB -1.299 40.685 42.059 -0.125 0.000 0.906 135 L HN 0.526 nan 8.230 nan 0.000 0.436 136 G N -0.538 108.175 108.800 -0.145 0.000 2.661 136 G HA2 -0.430 3.530 3.960 0.000 0.000 0.327 136 G HA3 -0.430 3.530 3.960 0.000 0.000 0.327 136 G C 0.943 175.773 174.900 -0.116 0.000 1.320 136 G CA 0.345 45.372 45.100 -0.122 0.000 0.997 136 G HN 0.847 nan 8.290 nan 0.000 0.543 137 G N 0.247 108.980 108.800 -0.112 0.000 3.026 137 G HA2 0.345 4.305 3.960 0.000 0.000 0.208 137 G HA3 0.345 4.305 3.960 0.000 0.000 0.208 137 G C 0.884 175.718 174.900 -0.110 0.000 1.169 137 G CA 0.750 45.790 45.100 -0.099 0.000 0.788 137 G HN 0.738 nan 8.290 nan 0.000 0.533 138 R N -0.105 120.315 120.500 -0.133 0.000 2.679 138 R HA 0.259 4.599 4.340 0.000 0.000 0.269 138 R C 0.894 177.102 176.300 -0.155 0.000 1.076 138 R CA -0.206 55.819 56.100 -0.125 0.000 1.160 138 R CB 1.078 31.299 30.300 -0.132 0.000 1.054 138 R HN 0.172 nan 8.270 nan 0.000 0.507 139 E N 0.856 120.948 120.200 -0.180 0.000 2.033 139 E HA -0.065 4.285 4.350 0.000 0.000 0.189 139 E C -0.248 176.015 176.600 -0.562 0.000 0.979 139 E CA 1.061 57.210 56.400 -0.418 0.000 0.802 139 E CB 0.234 29.639 29.700 -0.491 0.000 0.763 139 E HN 0.381 nan 8.360 nan 0.000 0.449 140 W N -0.581 120.708 121.300 -0.017 0.000 2.820 140 W HA 0.341 5.001 4.660 -0.000 0.000 0.350 140 W C 0.883 177.385 176.519 -0.028 0.000 1.116 140 W CA -0.814 56.526 57.345 -0.008 0.000 1.146 140 W CB 0.526 29.984 29.460 -0.003 0.000 1.433 140 W HN -0.141 nan 8.180 nan 0.000 0.561 141 L N 1.120 122.491 121.223 0.246 0.000 2.046 141 L HA -0.070 4.270 4.340 0.000 0.000 0.208 141 L C 0.242 177.214 176.870 0.171 0.000 1.077 141 L CA 1.376 56.323 54.840 0.178 0.000 0.747 141 L CB -0.391 41.748 42.059 0.133 0.000 0.896 141 L HN 0.266 nan 8.230 nan 0.000 0.432 142 I N -1.132 119.515 120.570 0.127 0.000 2.498 142 I HA 0.548 4.718 4.170 0.000 0.000 0.290 142 I C 0.621 176.778 176.117 0.067 0.000 1.032 142 I CA -0.144 61.204 61.300 0.080 0.000 1.073 142 I CB 1.387 39.422 38.000 0.059 0.000 1.251 142 I HN 0.157 nan 8.210 nan 0.000 0.426 143 G N 5.150 113.980 108.800 0.049 0.000 2.569 143 G HA2 -0.300 3.660 3.960 0.000 0.000 0.259 143 G HA3 -0.300 3.660 3.960 0.000 0.000 0.259 143 G C 0.261 175.216 174.900 0.092 0.000 1.263 143 G CA 0.466 45.596 45.100 0.049 0.000 0.928 143 G HN 0.995 nan 8.290 nan 0.000 0.572 144 N N -0.026 118.728 118.700 0.090 0.000 2.187 144 N HA 0.353 5.093 4.740 0.000 0.000 0.212 144 N C 0.448 176.083 175.510 0.209 0.000 1.152 144 N CA 1.068 54.215 53.050 0.162 0.000 0.872 144 N CB 0.355 38.901 38.487 0.099 0.000 1.025 144 N HN 1.560 nan 8.380 nan 0.000 0.514 145 S N -1.725 113.974 115.700 -0.002 0.000 2.618 145 S HA 0.476 4.946 4.470 0.000 0.000 0.277 145 S C -0.696 173.381 174.600 -0.872 0.000 1.138 145 S CA -0.849 57.108 58.200 -0.404 0.000 0.844 145 S CB 1.608 64.671 63.200 -0.229 0.000 1.127 145 S HN -0.041 nan 8.310 nan 0.000 0.474 146 V N 2.568 121.580 119.914 -1.503 0.000 2.763 146 V HA 0.516 4.636 4.120 0.000 0.000 0.306 146 V C 0.395 176.074 176.094 -0.692 0.000 1.059 146 V CA 1.265 62.765 62.300 -1.333 0.000 1.138 146 V CB 0.597 31.555 31.823 -1.441 0.000 0.940 146 V HN 1.338 nan 8.190 nan 0.000 0.489 147 T N 4.125 118.367 114.554 -0.519 0.000 2.864 147 T HA 0.387 4.737 4.350 0.000 0.000 0.289 147 T C 0.720 175.109 174.700 -0.518 0.000 1.082 147 T CA -0.171 61.677 62.100 -0.420 0.000 1.009 147 T CB 1.331 70.040 68.868 -0.265 0.000 1.234 147 T HN 0.880 nan 8.240 nan 0.000 0.526 148 W N 0.218 121.195 121.300 -0.538 0.000 2.611 148 W HA 0.225 4.885 4.660 0.000 0.000 0.251 148 W C 1.407 177.851 176.519 -0.126 0.000 1.265 148 W CA 0.452 57.517 57.345 -0.467 0.000 1.295 148 W CB -1.572 27.699 29.460 -0.314 0.000 1.129 148 W HN 0.795 nan 8.180 nan 0.000 0.630 149 A N 1.776 124.298 122.820 -0.497 0.000 1.930 149 A HA -0.201 4.119 4.320 0.000 0.000 0.217 149 A C 1.858 179.475 177.584 0.055 0.000 1.175 149 A CA 1.884 53.729 52.037 -0.320 0.000 0.627 149 A CB -0.806 17.994 19.000 -0.334 0.000 0.815 149 A HN 0.162 nan 8.150 nan 0.000 0.443 150 D N -0.715 119.743 120.400 0.098 0.000 2.144 150 D HA -0.109 4.531 4.640 0.000 0.000 0.200 150 D C 1.615 178.220 176.300 0.507 0.000 0.978 150 D CA 0.981 55.188 54.000 0.345 0.000 0.833 150 D CB -0.335 40.698 40.800 0.387 0.000 0.961 150 D HN 0.381 nan 8.370 nan 0.000 0.470 151 F N 0.534 120.612 119.950 0.213 0.000 2.102 151 F HA -0.175 4.352 4.527 0.000 0.000 0.298 151 F C 2.376 178.252 175.800 0.127 0.000 1.105 151 F CA 0.338 58.470 58.000 0.221 0.000 1.239 151 F CB -1.254 37.888 39.000 0.236 0.000 0.991 151 F HN -0.003 nan 8.300 nan 0.000 0.474 152 Y N -0.373 120.060 120.300 0.222 0.000 2.224 152 Y HA -0.260 4.290 4.550 0.000 0.000 0.289 152 Y C 2.535 178.487 175.900 0.087 0.000 1.146 152 Y CA 1.454 59.604 58.100 0.084 0.000 1.182 152 Y CB -0.803 37.675 38.460 0.030 0.000 0.983 152 Y HN 0.270 nan 8.280 nan 0.000 0.524 153 W N 1.125 122.455 121.300 0.049 0.000 2.333 153 W HA -0.232 4.428 4.660 0.000 0.000 0.316 153 W C 2.030 178.530 176.519 -0.031 0.000 1.215 153 W CA 2.056 59.386 57.345 -0.025 0.000 1.278 153 W CB -0.423 29.052 29.460 0.025 0.000 1.154 153 W HN 0.128 nan 8.180 nan 0.000 0.486 154 E N 1.168 121.204 120.200 -0.274 0.000 2.085 154 E HA -0.238 4.112 4.350 0.000 0.000 0.194 154 E C 2.163 178.555 176.600 -0.347 0.000 0.994 154 E CA 1.974 58.158 56.400 -0.359 0.000 0.801 154 E CB -0.713 29.020 29.700 0.055 0.000 0.743 154 E HN 0.445 nan 8.360 nan 0.000 0.453 155 I N 0.260 120.646 120.570 -0.307 0.000 2.113 155 I HA -0.362 3.808 4.170 0.000 0.000 0.238 155 I C 2.813 178.713 176.117 -0.361 0.000 1.070 155 I CA 1.168 62.257 61.300 -0.352 0.000 1.332 155 I CB -0.392 37.336 38.000 -0.453 0.000 1.044 155 I HN 0.201 nan 8.210 nan 0.000 0.402 156 C N 0.559 119.574 119.300 -0.476 0.000 2.429 156 C HA -0.159 4.301 4.460 0.000 0.000 0.277 156 C C 3.315 178.096 174.990 -0.348 0.000 1.262 156 C CA 1.432 60.215 59.018 -0.392 0.000 1.733 156 C CB -1.230 26.272 27.740 -0.398 0.000 2.010 156 C HN 0.668 nan 8.230 nan 0.000 0.483 157 S N 0.299 115.634 115.700 -0.608 0.000 2.399 157 S HA -0.174 4.296 4.470 0.000 0.000 0.231 157 S C 1.521 175.910 174.600 -0.351 0.000 1.022 157 S CA 2.070 59.873 58.200 -0.661 0.000 0.983 157 S CB -0.990 61.359 63.200 -1.417 0.000 0.803 157 S HN 0.631 nan 8.310 nan 0.000 0.480 158 T N 2.213 116.590 114.554 -0.295 0.000 2.746 158 T HA -0.085 4.265 4.350 0.000 0.000 0.267 158 T C 1.964 176.611 174.700 -0.089 0.000 1.039 158 T CA 2.026 64.032 62.100 -0.157 0.000 1.142 158 T CB -0.911 67.890 68.868 -0.111 0.000 0.866 158 T HN 0.579 nan 8.240 nan 0.000 0.444 159 T N 2.218 116.736 114.554 -0.060 0.000 2.770 159 T HA 0.114 4.465 4.350 0.000 0.000 0.263 159 T C 2.019 176.816 174.700 0.161 0.000 1.039 159 T CA 0.717 62.849 62.100 0.053 0.000 1.142 159 T CB -0.422 68.500 68.868 0.090 0.000 0.868 159 T HN 0.233 nan 8.240 nan 0.000 0.435 160 L N 0.632 121.918 121.223 0.105 0.000 2.079 160 L HA -0.090 4.250 4.340 0.000 0.000 0.210 160 L C 2.411 179.364 176.870 0.139 0.000 1.081 160 L CA 1.144 56.087 54.840 0.170 0.000 0.752 160 L CB -0.663 41.442 42.059 0.078 0.000 0.896 160 L HN 0.256 nan 8.230 nan 0.000 0.433 161 L N -1.114 120.125 121.223 0.027 0.000 2.191 161 L HA -0.177 4.163 4.340 0.000 0.000 0.212 161 L C 2.460 179.318 176.870 -0.020 0.000 1.103 161 L CA 0.558 55.400 54.840 0.002 0.000 0.769 161 L CB -0.397 41.638 42.059 -0.040 0.000 0.908 161 L HN 0.062 nan 8.230 nan 0.000 0.438 162 V N -0.722 119.149 119.914 -0.071 0.000 2.343 162 V HA -0.279 3.842 4.120 0.000 0.000 0.247 162 V C 2.004 177.911 176.094 -0.311 0.000 1.051 162 V CA 1.958 64.109 62.300 -0.248 0.000 1.036 162 V CB -0.503 31.073 31.823 -0.412 0.000 0.654 162 V HN 0.299 nan 8.190 nan 0.000 0.451 163 F N -0.404 119.549 119.950 0.005 0.000 2.530 163 F HA 0.221 4.748 4.527 0.000 0.000 0.292 163 F C 1.427 177.238 175.800 0.019 0.000 1.109 163 F CA 0.611 58.619 58.000 0.014 0.000 1.450 163 F CB 0.348 39.363 39.000 0.024 0.000 1.114 163 F HN -0.030 nan 8.300 nan 0.000 0.560 164 K N 0.719 121.230 120.400 0.186 0.000 2.752 164 K HA 0.253 4.573 4.320 0.000 0.000 0.199 164 K C -2.457 174.185 176.600 0.071 0.000 1.069 164 K CA -1.611 54.749 56.287 0.121 0.000 1.033 164 K CB 1.058 33.640 32.500 0.136 0.000 1.229 164 K HN -0.190 nan 8.250 nan 0.000 0.572 165 P HA -0.165 nan 4.420 nan 0.000 0.221 165 P C 0.261 177.578 177.300 0.028 0.000 1.145 165 P CA 1.137 64.248 63.100 0.018 0.000 0.795 165 P CB 0.159 31.860 31.700 0.002 0.000 0.775 166 D N -1.412 119.011 120.400 0.038 0.000 2.328 166 D HA -0.029 4.611 4.640 0.000 0.000 0.221 166 D C 1.622 177.961 176.300 0.065 0.000 1.072 166 D CA -0.215 53.810 54.000 0.041 0.000 0.850 166 D CB -1.018 39.801 40.800 0.030 0.000 0.922 166 D HN 0.012 nan 8.370 nan 0.000 0.516 167 L N 0.100 121.369 121.223 0.076 0.000 2.034 167 L HA -0.166 4.174 4.340 0.000 0.000 0.217 167 L C 1.518 178.485 176.870 0.161 0.000 1.077 167 L CA 1.838 56.739 54.840 0.103 0.000 0.769 167 L CB -0.166 41.943 42.059 0.083 0.000 0.890 167 L HN 0.186 nan 8.230 nan 0.000 0.435 168 L N -1.255 120.058 121.223 0.151 0.000 2.910 168 L HA 0.155 4.495 4.340 0.000 0.000 0.252 168 L C 1.129 178.083 176.870 0.140 0.000 1.195 168 L CA -0.354 54.612 54.840 0.211 0.000 1.003 168 L CB -0.243 41.931 42.059 0.191 0.000 1.328 168 L HN 0.075 nan 8.230 nan 0.000 0.540 169 D N 0.940 121.391 120.400 0.084 0.000 2.221 169 D HA -0.133 4.507 4.640 0.000 0.000 0.204 169 D C 1.206 177.492 176.300 -0.023 0.000 0.982 169 D CA 1.229 55.245 54.000 0.027 0.000 0.857 169 D CB 0.108 40.917 40.800 0.014 0.000 0.934 169 D HN 0.257 nan 8.370 nan 0.000 0.475 170 N N -0.088 118.560 118.700 -0.087 0.000 2.234 170 N HA -0.001 4.739 4.740 0.000 0.000 0.227 170 N C -0.381 174.850 175.510 -0.466 0.000 1.151 170 N CA 0.003 52.894 53.050 -0.265 0.000 0.865 170 N CB 0.516 38.808 38.487 -0.326 0.000 1.066 170 N HN 0.278 nan 8.380 nan 0.000 0.515 171 H N 0.125 119.203 119.070 0.012 0.000 2.379 171 H HA 0.208 4.764 4.556 0.000 0.000 0.229 171 H C -1.571 173.769 175.328 0.021 0.000 1.423 171 H CA -1.211 54.844 56.048 0.011 0.000 1.375 171 H CB 1.466 31.241 29.762 0.021 0.000 1.592 171 H HN 0.042 nan 8.280 nan 0.000 0.507 172 P HA -0.175 nan 4.420 nan 0.000 0.217 172 P C 1.534 178.866 177.300 0.052 0.000 1.148 172 P CA 1.009 64.140 63.100 0.052 0.000 0.828 172 P CB 0.430 32.137 31.700 0.013 0.000 0.783 173 R N -0.475 120.050 120.500 0.041 0.000 2.096 173 R HA -0.030 4.310 4.340 0.000 0.000 0.235 173 R C 2.557 178.864 176.300 0.011 0.000 1.127 173 R CA 1.051 57.153 56.100 0.003 0.000 0.968 173 R CB -0.810 29.475 30.300 -0.024 0.000 0.861 173 R HN 0.295 nan 8.270 nan 0.000 0.440 174 L N 0.062 121.320 121.223 0.057 0.000 2.179 174 L HA -0.094 4.247 4.340 0.000 0.000 0.208 174 L C 2.362 179.417 176.870 0.308 0.000 1.096 174 L CA 0.620 55.531 54.840 0.118 0.000 0.779 174 L CB -0.320 41.809 42.059 0.116 0.000 0.922 174 L HN -0.008 nan 8.230 nan 0.000 0.443 175 V N -0.363 119.677 119.914 0.210 0.000 2.295 175 V HA -0.271 3.849 4.120 0.000 0.000 0.246 175 V C 2.583 178.756 176.094 0.132 0.000 1.049 175 V CA 2.323 64.723 62.300 0.167 0.000 1.024 175 V CB -0.762 31.125 31.823 0.106 0.000 0.648 175 V HN 0.459 nan 8.190 nan 0.000 0.447 176 T N 0.654 115.258 114.554 0.082 0.000 2.665 176 T HA -0.241 4.109 4.350 0.000 0.000 0.268 176 T C 1.899 176.626 174.700 0.045 0.000 1.035 176 T CA 2.033 64.153 62.100 0.033 0.000 1.151 176 T CB -0.412 68.444 68.868 -0.020 0.000 0.862 176 T HN 0.290 nan 8.240 nan 0.000 0.438 177 L N 1.141 122.417 121.223 0.089 0.000 2.046 177 L HA -0.003 4.337 4.340 0.000 0.000 0.208 177 L C 2.436 179.482 176.870 0.293 0.000 1.077 177 L CA 1.648 56.573 54.840 0.142 0.000 0.747 177 L CB -0.538 41.603 42.059 0.138 0.000 0.896 177 L HN 0.095 nan 8.230 nan 0.000 0.432 178 R N -0.435 120.271 120.500 0.343 0.000 2.083 178 R HA -0.168 4.172 4.340 0.000 0.000 0.237 178 R C 2.276 178.673 176.300 0.161 0.000 1.137 178 R CA 1.859 58.092 56.100 0.222 0.000 0.951 178 R CB -0.327 30.044 30.300 0.118 0.000 0.851 178 R HN 0.381 nan 8.270 nan 0.000 0.434 179 K N 0.686 121.160 120.400 0.123 0.000 2.063 179 K HA -0.170 4.150 4.320 0.000 0.000 0.208 179 K C 2.060 178.727 176.600 0.110 0.000 1.048 179 K CA 1.463 57.805 56.287 0.091 0.000 0.928 179 K CB -0.067 32.468 32.500 0.058 0.000 0.713 179 K HN 0.150 nan 8.250 nan 0.000 0.442 180 K N 0.569 121.032 120.400 0.105 0.000 2.026 180 K HA -0.117 4.203 4.320 0.000 0.000 0.208 180 K C 2.132 178.923 176.600 0.318 0.000 1.048 180 K CA 1.341 57.702 56.287 0.124 0.000 0.929 180 K CB -0.176 32.251 32.500 -0.121 0.000 0.713 180 K HN -0.068 nan 8.250 nan 0.000 0.439 181 V N 1.731 121.876 119.914 0.385 0.000 2.295 181 V HA -0.265 3.855 4.120 0.000 0.000 0.246 181 V C 2.113 178.367 176.094 0.266 0.000 1.049 181 V CA 1.737 64.304 62.300 0.445 0.000 1.024 181 V CB -0.502 31.605 31.823 0.474 0.000 0.648 181 V HN 0.354 nan 8.190 nan 0.000 0.447 182 Q N -0.314 119.598 119.800 0.187 0.000 2.364 182 Q HA -0.050 4.290 4.340 0.000 0.000 0.207 182 Q C 2.110 178.168 176.000 0.097 0.000 0.970 182 Q CA 1.326 57.192 55.803 0.105 0.000 0.888 182 Q CB -0.266 28.519 28.738 0.078 0.000 0.951 182 Q HN 0.686 nan 8.270 nan 0.000 0.469 183 A N 0.385 123.287 122.820 0.138 0.000 2.218 183 A HA 0.107 4.427 4.320 0.000 0.000 0.209 183 A C 0.798 178.471 177.584 0.149 0.000 1.168 183 A CA -0.224 51.887 52.037 0.124 0.000 0.804 183 A CB 0.014 19.084 19.000 0.118 0.000 0.834 183 A HN 0.206 nan 8.150 nan 0.000 0.482 184 I N 1.069 121.759 120.570 0.200 0.000 2.662 184 I HA 0.015 4.185 4.170 0.000 0.000 0.285 184 I C -1.450 174.752 176.117 0.142 0.000 1.161 184 I CA -1.249 60.185 61.300 0.223 0.000 1.415 184 I CB 0.961 39.161 38.000 0.333 0.000 1.385 184 I HN 0.086 nan 8.210 nan 0.000 0.552 185 P HA -0.256 nan 4.420 nan 0.000 0.216 185 P C 1.386 178.722 177.300 0.061 0.000 1.153 185 P CA 1.527 64.669 63.100 0.071 0.000 0.858 185 P CB 0.221 31.954 31.700 0.054 0.000 0.789 186 A N -0.906 121.954 122.820 0.067 0.000 1.933 186 A HA -0.147 4.173 4.320 0.000 0.000 0.218 186 A C 2.312 179.927 177.584 0.052 0.000 1.175 186 A CA 1.789 53.862 52.037 0.060 0.000 0.628 186 A CB -1.614 17.412 19.000 0.044 0.000 0.814 186 A HN 0.043 nan 8.150 nan 0.000 0.444 187 V N -0.226 119.696 119.914 0.013 0.000 2.323 187 V HA -0.187 3.933 4.120 0.000 0.000 0.244 187 V C 3.063 179.111 176.094 -0.077 0.000 1.041 187 V CA 1.766 63.972 62.300 -0.156 0.000 1.025 187 V CB -1.310 30.358 31.823 -0.258 0.000 0.656 187 V HN 0.596 nan 8.190 nan 0.000 0.451 188 A N 0.673 123.486 122.820 -0.012 0.000 1.917 188 A HA -0.271 4.049 4.320 0.000 0.000 0.219 188 A C 2.063 179.644 177.584 -0.006 0.000 1.182 188 A CA 2.272 54.306 52.037 -0.005 0.000 0.633 188 A CB -0.732 18.282 19.000 0.023 0.000 0.819 188 A HN 0.602 nan 8.150 nan 0.000 0.448 189 N N -1.155 117.563 118.700 0.030 0.000 2.188 189 N HA -0.158 4.582 4.740 0.000 0.000 0.184 189 N C 1.595 177.147 175.510 0.071 0.000 1.018 189 N CA 1.318 54.394 53.050 0.044 0.000 0.858 189 N CB -0.495 38.030 38.487 0.064 0.000 0.989 189 N HN 0.855 nan 8.380 nan 0.000 0.426 190 W N 1.993 123.242 121.300 -0.085 0.000 2.379 190 W HA -0.046 4.614 4.660 0.000 0.000 0.307 190 W C 1.672 178.144 176.519 -0.080 0.000 1.200 190 W CA 0.646 57.941 57.345 -0.083 0.000 1.297 190 W CB -0.333 29.041 29.460 -0.144 0.000 1.140 190 W HN -0.056 nan 8.180 nan 0.000 0.507 191 I N 1.293 121.690 120.570 -0.289 0.000 2.194 191 I HA -0.381 3.789 4.170 0.000 0.000 0.246 191 I C 2.581 178.519 176.117 -0.298 0.000 1.093 191 I CA 1.978 63.083 61.300 -0.324 0.000 1.355 191 I CB -0.675 37.240 38.000 -0.142 0.000 1.046 191 I HN -0.054 nan 8.210 nan 0.000 0.413 192 K N 1.425 121.707 120.400 -0.197 0.000 2.057 192 K HA -0.204 4.116 4.320 0.000 0.000 0.207 192 K C 2.267 178.754 176.600 -0.188 0.000 1.049 192 K CA 1.597 57.795 56.287 -0.147 0.000 0.931 192 K CB -0.018 32.434 32.500 -0.079 0.000 0.714 192 K HN 0.365 nan 8.250 nan 0.000 0.440 193 R N 0.976 121.327 120.500 -0.249 0.000 2.223 193 R HA 0.038 4.379 4.340 0.000 0.000 0.198 193 R C 0.379 176.442 176.300 -0.396 0.000 0.984 193 R CA -0.233 55.723 56.100 -0.239 0.000 1.018 193 R CB -0.297 29.934 30.300 -0.115 0.000 0.945 193 R HN 0.041 nan 8.270 nan 0.000 0.479 194 R N 1.895 121.934 120.500 -0.768 0.000 2.734 194 R HA 0.225 4.565 4.340 0.000 0.000 0.266 194 R C -2.224 173.863 176.300 -0.354 0.000 1.044 194 R CA -1.515 54.073 56.100 -0.853 0.000 1.128 194 R CB -0.506 29.025 30.300 -1.283 0.000 1.010 194 R HN -0.080 nan 8.270 nan 0.000 0.461 195 P HA -0.095 nan 4.420 nan 0.000 0.264 195 P C -1.027 176.226 177.300 -0.079 0.000 1.193 195 P CA 0.161 63.212 63.100 -0.082 0.000 0.763 195 P CB 0.547 32.245 31.700 -0.003 0.000 0.810 196 Q N 2.700 122.458 119.800 -0.070 0.000 2.296 196 Q HA 0.292 4.633 4.340 0.000 0.000 0.263 196 Q C -0.392 175.588 176.000 -0.033 0.000 1.026 196 Q CA 0.023 55.791 55.803 -0.059 0.000 0.912 196 Q CB 0.166 28.868 28.738 -0.059 0.000 1.198 196 Q HN 0.574 nan 8.270 nan 0.000 0.407 197 T N 0.047 114.588 114.554 -0.022 0.000 2.883 197 T HA 0.296 4.646 4.350 0.000 0.000 0.296 197 T C 0.412 175.098 174.700 -0.024 0.000 1.117 197 T CA -0.965 61.130 62.100 -0.008 0.000 1.006 197 T CB 1.596 70.483 68.868 0.030 0.000 1.191 197 T HN 0.656 nan 8.240 nan 0.000 0.508 198 K N 0.096 120.475 120.400 -0.035 0.000 2.044 198 K HA 0.195 4.515 4.320 0.000 0.000 0.204 198 K C 0.446 177.019 176.600 -0.045 0.000 1.049 198 K CA 0.643 56.886 56.287 -0.074 0.000 0.945 198 K CB -0.097 32.340 32.500 -0.104 0.000 0.724 198 K HN 0.612 nan 8.250 nan 0.000 0.440 199 L N 0.000 121.233 121.223 0.017 0.000 2.949 199 L HA 0.000 4.340 4.340 0.000 0.000 0.249 199 L CA 0.000 54.889 54.840 0.081 0.000 0.813 199 L CB 0.000 42.130 42.059 0.118 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502