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 1je5_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKKIFTSALG TAEPYAYIAK PDYXXXXXXX XXPRGVYKVD LTIPNKDPRC DATA SEQUENCE QRMVDEIVKC HEEAYAAAVE EYEANPPXXX XXXXXXXPYE GDMPFFDNGD DATA SEQUENCE GTTTFKFKCY ASFQDKKTKE TKHINLVVVD SKGKKMEDVP IIGGGSKLKV DATA SEQUENCE KYSLVPYKWN TAVGASVKLQ LESVMLVELA TFGGGEDDWA DEVEENGYVA DATA SEQUENCE S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.006 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 K N 1.663 122.062 120.400 -0.002 0.000 2.244 3 K HA 0.621 4.676 4.320 -0.443 0.000 0.260 3 K C -1.027 175.553 176.600 -0.033 0.000 0.951 3 K CA -0.701 55.592 56.287 0.010 0.000 0.826 3 K CB 1.973 34.487 32.500 0.023 0.000 1.108 3 K HN 0.562 nan 8.250 nan 0.000 0.433 4 K N 3.296 123.669 120.400 -0.044 0.000 2.172 4 K HA 0.318 4.372 4.320 -0.443 0.000 0.276 4 K C -0.077 176.352 176.600 -0.285 0.000 1.013 4 K CA -0.875 55.292 56.287 -0.200 0.000 0.913 4 K CB 0.983 33.301 32.500 -0.302 0.000 1.055 4 K HN 0.506 nan 8.250 nan 0.000 0.461 5 I N 3.838 124.192 120.570 -0.360 0.000 2.365 5 I HA 0.267 4.171 4.170 -0.443 0.000 0.291 5 I C 0.024 175.779 176.117 -0.602 0.000 1.004 5 I CA -0.318 60.782 61.300 -0.334 0.000 1.311 5 I CB -0.008 37.863 38.000 -0.215 0.000 1.401 5 I HN 0.393 nan 8.210 nan 0.000 0.491 6 F N 3.197 122.858 119.950 -0.482 0.000 2.523 6 F HA 0.552 4.811 4.527 -0.447 0.000 0.329 6 F C 0.589 176.028 175.800 -0.603 0.000 1.061 6 F CA -0.532 57.108 58.000 -0.599 0.000 0.967 6 F CB 1.850 40.307 39.000 -0.905 0.000 1.218 6 F HN 0.249 nan 8.300 nan 0.000 0.480 7 T N 0.446 114.919 114.554 -0.136 0.000 2.861 7 T HA 0.445 4.529 4.350 -0.443 0.000 0.287 7 T C -0.425 174.342 174.700 0.112 0.000 1.003 7 T CA -0.951 61.132 62.100 -0.029 0.000 0.977 7 T CB 1.499 70.335 68.868 -0.054 0.000 0.996 7 T HN 0.666 nan 8.240 nan 0.000 0.448 8 S N 1.994 117.790 115.700 0.160 0.000 2.645 8 S HA 0.780 4.984 4.470 -0.443 0.000 0.266 8 S C 0.574 175.157 174.600 -0.028 0.000 1.258 8 S CA -0.814 57.422 58.200 0.060 0.000 0.990 8 S CB 0.695 63.846 63.200 -0.082 0.000 0.967 8 S HN 0.967 nan 8.310 nan 0.000 0.556 9 A N 0.521 123.301 122.820 -0.067 0.000 2.296 9 A HA 0.527 4.581 4.320 -0.443 0.000 0.264 9 A C 0.051 177.610 177.584 -0.042 0.000 1.097 9 A CA -0.665 51.346 52.037 -0.045 0.000 0.811 9 A CB -0.244 18.733 19.000 -0.039 0.000 1.072 9 A HN 1.027 nan 8.150 nan 0.000 0.495 10 L N 0.887 122.094 121.223 -0.026 0.000 2.455 10 L HA 0.530 4.604 4.340 -0.443 0.000 0.272 10 L C 0.538 177.404 176.870 -0.007 0.000 1.174 10 L CA 1.402 56.228 54.840 -0.022 0.000 0.869 10 L CB 0.209 42.259 42.059 -0.016 0.000 1.130 10 L HN 0.850 nan 8.230 nan 0.000 0.474 11 G N 2.540 111.338 108.800 -0.003 0.000 2.866 11 G HA2 0.578 4.272 3.960 -0.443 0.000 0.289 11 G HA3 0.578 4.272 3.960 -0.443 0.000 0.289 11 G C -1.374 173.538 174.900 0.020 0.000 1.396 11 G CA -0.548 44.567 45.100 0.024 0.000 0.848 11 G HN 0.519 nan 8.290 nan 0.000 0.515 12 T N 0.756 115.331 114.554 0.036 0.000 2.779 12 T HA 0.618 4.702 4.350 -0.443 0.000 0.280 12 T C 0.431 175.155 174.700 0.040 0.000 0.987 12 T CA 0.081 62.196 62.100 0.025 0.000 0.966 12 T CB 1.301 70.182 68.868 0.022 0.000 0.933 12 T HN 0.931 nan 8.240 nan 0.000 0.442 13 A N 3.769 126.605 122.820 0.025 0.000 2.488 13 A HA 0.397 4.451 4.320 -0.443 0.000 0.249 13 A C 0.647 178.260 177.584 0.047 0.000 1.083 13 A CA -0.356 51.706 52.037 0.042 0.000 0.768 13 A CB 0.175 19.186 19.000 0.018 0.000 1.017 13 A HN 0.697 nan 8.150 nan 0.000 0.496 14 E N 1.885 122.134 120.200 0.082 0.000 2.371 14 E HA 0.305 4.389 4.350 -0.443 0.000 0.257 14 E C -2.198 174.462 176.600 0.099 0.000 1.134 14 E CA -1.671 54.787 56.400 0.097 0.000 0.919 14 E CB -0.165 29.613 29.700 0.131 0.000 1.025 14 E HN 0.422 nan 8.360 nan 0.000 0.438 15 P HA 0.009 nan 4.420 nan 0.000 0.271 15 P C -0.766 176.677 177.300 0.239 0.000 1.233 15 P CA 0.228 63.390 63.100 0.103 0.000 0.789 15 P CB 0.127 31.907 31.700 0.134 0.000 0.951 16 Y N -3.230 117.065 120.300 -0.008 0.000 4.134 16 Y HA -0.196 4.087 4.550 -0.445 0.000 0.234 16 Y C 0.647 176.501 175.900 -0.077 0.000 1.200 16 Y CA 0.256 58.336 58.100 -0.033 0.000 1.958 16 Y CB -2.233 36.293 38.460 0.109 0.000 1.605 16 Y HN 0.371 nan 8.280 nan 0.000 0.690 17 A N -0.730 122.066 122.820 -0.041 0.000 2.351 17 A HA 0.635 4.689 4.320 -0.443 0.000 0.257 17 A C -0.661 176.781 177.584 -0.236 0.000 1.087 17 A CA -0.071 51.973 52.037 0.011 0.000 0.798 17 A CB 0.338 19.357 19.000 0.032 0.000 1.033 17 A HN 0.357 nan 8.150 nan 0.000 0.488 18 Y N 1.903 122.289 120.300 0.142 0.000 2.681 18 Y HA 0.397 4.685 4.550 -0.437 0.000 0.347 18 Y C 0.472 176.516 175.900 0.240 0.000 1.029 18 Y CA -0.148 58.038 58.100 0.142 0.000 1.279 18 Y CB 0.975 39.479 38.460 0.072 0.000 1.096 18 Y HN 0.563 nan 8.280 nan 0.000 0.580 19 I N -0.060 120.684 120.570 0.290 0.000 3.673 19 I HA 0.093 3.997 4.170 -0.443 0.000 0.281 19 I C 2.092 178.371 176.117 0.270 0.000 1.182 19 I CA 0.506 61.964 61.300 0.264 0.000 1.391 19 I CB 0.164 38.234 38.000 0.117 0.000 1.383 19 I HN 0.543 nan 8.210 nan 0.000 0.456 20 A N 1.586 124.533 122.820 0.212 0.000 2.066 20 A HA -0.048 4.006 4.320 -0.443 0.000 0.218 20 A C 0.808 178.570 177.584 0.296 0.000 1.157 20 A CA 1.053 53.208 52.037 0.197 0.000 0.670 20 A CB -0.301 18.777 19.000 0.130 0.000 0.804 20 A HN 0.514 nan 8.150 nan 0.000 0.453 21 K N -1.476 119.133 120.400 0.347 0.000 2.551 21 K HA 0.549 4.603 4.320 -0.443 0.000 0.269 21 K C -3.558 173.155 176.600 0.188 0.000 0.949 21 K CA -2.072 54.404 56.287 0.314 0.000 0.849 21 K CB 2.197 34.844 32.500 0.244 0.000 1.411 21 K HN -0.150 nan 8.250 nan 0.000 0.432 22 P HA 0.082 nan 4.420 nan 0.000 0.278 22 P C -1.099 175.939 177.300 -0.437 0.000 1.266 22 P CA -0.160 62.555 63.100 -0.641 0.000 0.807 22 P CB 0.619 31.577 31.700 -1.237 0.000 1.094 23 D N 0.242 120.213 120.400 -0.714 0.000 2.313 23 D HA 0.215 4.589 4.640 -0.443 0.000 0.239 23 D C -0.736 175.206 176.300 -0.597 0.000 1.142 23 D CA -0.210 53.238 54.000 -0.919 0.000 0.847 23 D CB -0.126 39.861 40.800 -1.356 0.000 1.082 23 D HN 0.166 nan 8.370 nan 0.000 0.480 35 R N 0.353 120.901 120.500 0.081 0.000 2.489 35 R HA 0.506 4.580 4.340 -0.443 0.000 0.287 35 R C 0.677 177.023 176.300 0.076 0.000 1.053 35 R CA 0.387 56.539 56.100 0.086 0.000 1.036 35 R CB 0.249 30.539 30.300 -0.018 0.000 0.966 35 R HN 0.688 nan 8.270 nan 0.000 0.432 36 G N 1.916 110.723 108.800 0.012 0.000 2.569 36 G HA2 0.386 4.080 3.960 -0.443 0.000 0.249 36 G HA3 0.386 4.080 3.960 -0.443 0.000 0.249 36 G C -1.011 173.728 174.900 -0.268 0.000 1.216 36 G CA -0.497 44.322 45.100 -0.468 0.000 0.845 36 G HN 0.447 nan 8.290 nan 0.000 0.568 37 V N 1.418 121.091 119.914 -0.402 0.000 2.623 37 V HA 0.282 4.136 4.120 -0.443 0.000 0.304 37 V C -1.141 174.788 176.094 -0.276 0.000 1.054 37 V CA -0.832 61.330 62.300 -0.229 0.000 0.882 37 V CB 1.407 33.138 31.823 -0.154 0.000 1.002 37 V HN 0.697 nan 8.190 nan 0.000 0.424 38 Y N 4.154 124.424 120.300 -0.050 0.000 2.301 38 Y HA 0.673 4.951 4.550 -0.453 0.000 0.325 38 Y C 0.594 176.532 175.900 0.063 0.000 1.203 38 Y CA -0.126 57.996 58.100 0.036 0.000 1.255 38 Y CB 1.373 39.860 38.460 0.046 0.000 1.232 38 Y HN 0.639 nan 8.280 nan 0.000 0.501 39 K N 0.326 120.917 120.400 0.318 0.000 2.610 39 K HA 0.760 4.814 4.320 -0.443 0.000 0.278 39 K C -2.345 174.419 176.600 0.273 0.000 0.964 39 K CA -1.026 55.412 56.287 0.252 0.000 0.859 39 K CB 2.060 34.666 32.500 0.177 0.000 1.434 39 K HN 0.481 nan 8.250 nan 0.000 0.410 40 V N 0.942 121.008 119.914 0.252 0.000 3.000 40 V HA 0.366 4.220 4.120 -0.443 0.000 0.300 40 V C -2.064 174.189 176.094 0.266 0.000 1.251 40 V CA -0.523 61.917 62.300 0.232 0.000 0.972 40 V CB 2.252 34.181 31.823 0.177 0.000 1.065 40 V HN 0.890 nan 8.190 nan 0.000 0.431 41 D N 4.734 125.258 120.400 0.207 0.000 2.303 41 D HA 0.544 4.918 4.640 -0.443 0.000 0.236 41 D C -0.762 175.647 176.300 0.182 0.000 1.068 41 D CA 0.152 54.253 54.000 0.169 0.000 0.830 41 D CB 1.829 42.711 40.800 0.136 0.000 1.109 41 D HN 0.452 nan 8.370 nan 0.000 0.496 42 L N 2.420 123.792 121.223 0.248 0.000 2.305 42 L HA 0.416 4.490 4.340 -0.443 0.000 0.284 42 L C -0.426 176.568 176.870 0.206 0.000 1.013 42 L CA -0.154 54.827 54.840 0.235 0.000 0.819 42 L CB 1.649 43.902 42.059 0.323 0.000 1.227 42 L HN 0.193 nan 8.230 nan 0.000 0.417 43 T N 6.597 121.228 114.554 0.128 0.000 2.743 43 T HA 0.570 4.654 4.350 -0.443 0.000 0.292 43 T C -0.043 174.722 174.700 0.108 0.000 0.972 43 T CA -0.037 62.122 62.100 0.097 0.000 0.967 43 T CB 0.207 69.112 68.868 0.061 0.000 0.926 43 T HN 0.362 nan 8.240 nan 0.000 0.459 44 I N 5.370 126.030 120.570 0.149 0.000 2.441 44 I HA 0.358 4.262 4.170 -0.443 0.000 0.295 44 I C -2.324 173.850 176.117 0.094 0.000 0.994 44 I CA -3.015 58.361 61.300 0.126 0.000 1.144 44 I CB 2.223 40.327 38.000 0.174 0.000 1.314 44 I HN 0.288 nan 8.210 nan 0.000 0.445 45 P HA 0.141 nan 4.420 nan 0.000 0.271 45 P C -0.176 177.152 177.300 0.048 0.000 1.220 45 P CA 0.048 63.175 63.100 0.045 0.000 0.768 45 P CB 0.347 32.066 31.700 0.032 0.000 0.848 46 N N 2.236 120.960 118.700 0.040 0.000 2.443 46 N HA -0.182 4.292 4.740 -0.443 0.000 0.184 46 N C 1.590 177.116 175.510 0.027 0.000 1.037 46 N CA 0.456 53.527 53.050 0.035 0.000 0.896 46 N CB -0.113 38.390 38.487 0.026 0.000 0.959 46 N HN 0.490 nan 8.380 nan 0.000 0.442 47 K N 1.347 121.762 120.400 0.024 0.000 2.147 47 K HA -0.132 3.922 4.320 -0.443 0.000 0.205 47 K C 0.153 176.763 176.600 0.017 0.000 1.049 47 K CA 0.791 57.089 56.287 0.018 0.000 0.936 47 K CB 0.061 32.571 32.500 0.016 0.000 0.722 47 K HN 0.037 nan 8.250 nan 0.000 0.446 48 D N 1.282 121.694 120.400 0.020 0.000 2.363 48 D HA -0.004 4.370 4.640 -0.443 0.000 0.263 48 D C -1.541 174.768 176.300 0.015 0.000 1.258 48 D CA -1.903 52.107 54.000 0.015 0.000 0.907 48 D CB 1.469 42.278 40.800 0.016 0.000 1.107 48 D HN 0.122 nan 8.370 nan 0.000 0.495 49 P HA -0.190 nan 4.420 nan 0.000 0.221 49 P C 1.246 178.550 177.300 0.006 0.000 1.145 49 P CA 0.617 63.722 63.100 0.008 0.000 0.795 49 P CB 0.451 32.154 31.700 0.006 0.000 0.775 50 R N 0.377 120.879 120.500 0.003 0.000 2.120 50 R HA -0.098 3.976 4.340 -0.443 0.000 0.234 50 R C 2.345 178.638 176.300 -0.012 0.000 1.123 50 R CA 1.337 57.434 56.100 -0.004 0.000 0.975 50 R CB -1.902 28.392 30.300 -0.011 0.000 0.866 50 R HN 0.168 nan 8.270 nan 0.000 0.446 51 C N 0.167 119.472 119.300 0.008 0.000 2.413 51 C HA -0.128 4.066 4.460 -0.443 0.000 0.277 51 C C 2.645 177.667 174.990 0.053 0.000 1.228 51 C CA 1.559 60.608 59.018 0.053 0.000 1.731 51 C CB -0.859 26.939 27.740 0.096 0.000 2.042 51 C HN 0.693 nan 8.230 nan 0.000 0.468 52 Q N 0.517 120.327 119.800 0.017 0.000 2.124 52 Q HA -0.186 3.888 4.340 -0.443 0.000 0.202 52 Q C 2.301 178.286 176.000 -0.026 0.000 0.977 52 Q CA 2.056 57.850 55.803 -0.014 0.000 0.850 52 Q CB -0.396 28.337 28.738 -0.008 0.000 0.901 52 Q HN 0.667 nan 8.270 nan 0.000 0.429 53 R N -0.301 120.194 120.500 -0.010 0.000 2.092 53 R HA -0.005 4.069 4.340 -0.443 0.000 0.231 53 R C 1.900 178.193 176.300 -0.012 0.000 1.119 53 R CA 1.842 57.941 56.100 -0.001 0.000 0.970 53 R CB -0.337 29.973 30.300 0.016 0.000 0.864 53 R HN 0.398 nan 8.270 nan 0.000 0.440 54 M N -0.661 118.921 119.600 -0.029 0.000 2.108 54 M HA -0.168 4.046 4.480 -0.443 0.000 0.261 54 M C 2.054 178.309 176.300 -0.074 0.000 1.066 54 M CA 1.667 56.934 55.300 -0.055 0.000 1.107 54 M CB -0.207 32.247 32.600 -0.243 0.000 1.356 54 M HN 0.001 nan 8.290 nan 0.000 0.406 55 V N 0.450 120.284 119.914 -0.134 0.000 2.295 55 V HA -0.289 3.565 4.120 -0.443 0.000 0.246 55 V C 1.796 177.765 176.094 -0.209 0.000 1.049 55 V CA 1.959 64.002 62.300 -0.429 0.000 1.024 55 V CB -0.777 30.707 31.823 -0.564 0.000 0.648 55 V HN 0.409 nan 8.190 nan 0.000 0.447 56 D N -0.014 120.326 120.400 -0.100 0.000 2.104 56 D HA -0.186 4.188 4.640 -0.443 0.000 0.194 56 D C 2.212 178.507 176.300 -0.009 0.000 0.994 56 D CA 1.503 55.485 54.000 -0.030 0.000 0.830 56 D CB -0.242 40.554 40.800 -0.007 0.000 0.959 56 D HN 0.586 nan 8.370 nan 0.000 0.452 57 E N 0.079 120.262 120.200 -0.028 0.000 2.077 57 E HA -0.121 3.963 4.350 -0.443 0.000 0.193 57 E C 2.351 178.905 176.600 -0.076 0.000 0.989 57 E CA 0.522 56.891 56.400 -0.053 0.000 0.800 57 E CB -0.052 29.563 29.700 -0.142 0.000 0.746 57 E HN 0.317 nan 8.360 nan 0.000 0.452 58 I N 0.549 121.085 120.570 -0.056 0.000 2.252 58 I HA -0.233 3.671 4.170 -0.443 0.000 0.245 58 I C 2.296 178.479 176.117 0.111 0.000 1.102 58 I CA 0.704 62.021 61.300 0.029 0.000 1.385 58 I CB -0.116 37.964 38.000 0.133 0.000 1.064 58 I HN -0.017 nan 8.210 nan 0.000 0.414 59 V N 0.945 120.935 119.914 0.126 0.000 2.343 59 V HA -0.247 3.607 4.120 -0.443 0.000 0.247 59 V C 2.522 178.700 176.094 0.141 0.000 1.051 59 V CA 1.554 63.953 62.300 0.166 0.000 1.036 59 V CB -0.742 31.167 31.823 0.144 0.000 0.654 59 V HN 0.343 nan 8.190 nan 0.000 0.451 60 K N -0.101 120.351 120.400 0.087 0.000 2.032 60 K HA -0.205 3.849 4.320 -0.443 0.000 0.209 60 K C 2.336 178.980 176.600 0.073 0.000 1.048 60 K CA 1.856 58.186 56.287 0.071 0.000 0.927 60 K CB -1.664 30.870 32.500 0.058 0.000 0.712 60 K HN 0.571 nan 8.250 nan 0.000 0.441 61 C N 1.384 120.726 119.300 0.070 0.000 2.398 61 C HA -0.204 3.990 4.460 -0.443 0.000 0.276 61 C C 2.838 177.877 174.990 0.082 0.000 1.222 61 C CA 1.794 60.853 59.018 0.067 0.000 1.746 61 C CB -1.075 26.691 27.740 0.044 0.000 2.039 61 C HN 0.647 nan 8.230 nan 0.000 0.470 62 H N 0.645 119.723 119.070 0.012 0.000 2.293 62 H HA -0.096 4.193 4.556 -0.445 0.000 0.300 62 H C 2.116 177.484 175.328 0.067 0.000 1.082 62 H CA 2.531 58.581 56.048 0.003 0.000 1.308 62 H CB -0.517 29.224 29.762 -0.036 0.000 1.375 62 H HN 0.648 nan 8.280 nan 0.000 0.495 63 E N 0.025 120.160 120.200 -0.109 0.000 2.110 63 E HA -0.168 3.916 4.350 -0.443 0.000 0.193 63 E C 2.218 178.788 176.600 -0.049 0.000 0.988 63 E CA 1.268 57.596 56.400 -0.121 0.000 0.804 63 E CB 0.001 29.715 29.700 0.024 0.000 0.745 63 E HN 0.688 nan 8.360 nan 0.000 0.458 64 E N 0.674 120.868 120.200 -0.010 0.000 2.028 64 E HA -0.149 3.935 4.350 -0.443 0.000 0.191 64 E C 2.148 178.748 176.600 -0.000 0.000 0.988 64 E CA 0.893 57.297 56.400 0.006 0.000 0.799 64 E CB -0.119 29.596 29.700 0.024 0.000 0.755 64 E HN 0.204 nan 8.360 nan 0.000 0.447 65 A N 0.766 123.587 122.820 0.002 0.000 1.902 65 A HA -0.215 3.839 4.320 -0.443 0.000 0.217 65 A C 2.058 179.660 177.584 0.030 0.000 1.181 65 A CA 1.383 53.428 52.037 0.015 0.000 0.623 65 A CB -0.742 18.273 19.000 0.025 0.000 0.818 65 A HN 0.392 nan 8.150 nan 0.000 0.443 66 Y N 0.688 120.896 120.300 -0.153 0.000 2.242 66 Y HA -0.036 4.246 4.550 -0.446 0.000 0.291 66 Y C 2.617 178.510 175.900 -0.011 0.000 1.137 66 Y CA 0.876 58.916 58.100 -0.099 0.000 1.181 66 Y CB -0.631 37.623 38.460 -0.343 0.000 0.989 66 Y HN 0.316 nan 8.280 nan 0.000 0.527 67 A N 0.651 123.423 122.820 -0.081 0.000 1.873 67 A HA -0.202 3.852 4.320 -0.443 0.000 0.218 67 A C 2.480 180.007 177.584 -0.095 0.000 1.193 67 A CA 2.435 54.408 52.037 -0.107 0.000 0.629 67 A CB -1.599 17.384 19.000 -0.028 0.000 0.826 67 A HN 0.597 nan 8.150 nan 0.000 0.447 68 A N -0.408 122.387 122.820 -0.041 0.000 1.902 68 A HA 0.175 4.229 4.320 -0.443 0.000 0.217 68 A C 2.511 180.098 177.584 0.005 0.000 1.181 68 A CA 2.126 54.157 52.037 -0.011 0.000 0.623 68 A CB -1.025 17.977 19.000 0.004 0.000 0.818 68 A HN 1.127 nan 8.150 nan 0.000 0.443 69 A N -0.623 122.200 122.820 0.005 0.000 1.902 69 A HA -0.024 4.030 4.320 -0.443 0.000 0.217 69 A C 2.198 179.911 177.584 0.215 0.000 1.181 69 A CA 1.864 53.951 52.037 0.083 0.000 0.623 69 A CB -0.850 18.208 19.000 0.097 0.000 0.818 69 A HN 0.405 nan 8.150 nan 0.000 0.443 70 V N 0.010 119.927 119.914 0.005 0.000 2.548 70 V HA -0.161 3.693 4.120 -0.443 0.000 0.249 70 V C 1.919 178.056 176.094 0.071 0.000 1.055 70 V CA 1.734 64.020 62.300 -0.024 0.000 1.065 70 V CB -0.695 30.920 31.823 -0.347 0.000 0.681 70 V HN 0.604 nan 8.190 nan 0.000 0.462 71 E N 0.074 120.288 120.200 0.024 0.000 2.505 71 E HA -0.135 3.949 4.350 -0.443 0.000 0.197 71 E C 1.416 178.051 176.600 0.058 0.000 1.111 71 E CA 0.702 57.121 56.400 0.032 0.000 0.887 71 E CB 0.086 29.790 29.700 0.007 0.000 0.913 71 E HN 0.898 nan 8.360 nan 0.000 0.517 72 E N -2.241 118.024 120.200 0.109 0.000 2.646 72 E HA -0.081 4.003 4.350 -0.443 0.000 0.207 72 E C 1.416 178.101 176.600 0.143 0.000 0.922 72 E CA -0.325 56.132 56.400 0.095 0.000 1.482 72 E CB -0.589 29.155 29.700 0.073 0.000 1.509 72 E HN 0.168 nan 8.360 nan 0.000 0.831 73 Y N 2.616 122.986 120.300 0.116 0.000 2.163 73 Y HA 0.012 4.295 4.550 -0.445 0.000 0.288 73 Y C 1.760 177.713 175.900 0.089 0.000 1.136 73 Y CA 2.255 60.458 58.100 0.170 0.000 1.147 73 Y CB 0.120 38.755 38.460 0.292 0.000 0.987 73 Y HN -0.019 nan 8.280 nan 0.000 0.509 74 E N -0.121 120.139 120.200 0.100 0.000 2.268 74 E HA -0.049 4.035 4.350 -0.443 0.000 0.195 74 E C 1.323 177.892 176.600 -0.052 0.000 0.995 74 E CA 0.673 57.062 56.400 -0.020 0.000 0.836 74 E CB -0.132 29.610 29.700 0.071 0.000 0.763 74 E HN 0.500 nan 8.360 nan 0.000 0.491 75 A N 0.764 123.572 122.820 -0.020 0.000 2.545 75 A HA 0.277 4.331 4.320 -0.443 0.000 0.277 75 A C -0.117 177.450 177.584 -0.028 0.000 1.301 75 A CA -0.248 51.777 52.037 -0.020 0.000 0.935 75 A CB 0.158 19.159 19.000 0.001 0.000 1.093 75 A HN 0.105 nan 8.150 nan 0.000 0.519 76 N N -0.121 118.544 118.700 -0.058 0.000 4.071 76 N HA 0.058 4.532 4.740 -0.443 0.000 0.118 76 N C -3.128 172.334 175.510 -0.080 0.000 1.203 76 N CA -0.356 52.663 53.050 -0.051 0.000 1.834 76 N CB 0.728 39.206 38.487 -0.016 0.000 1.645 76 N HN 0.253 nan 8.380 nan 0.000 0.757 77 P HA 0.619 nan 4.420 nan 0.000 0.282 77 P C -2.347 174.894 177.300 -0.098 0.000 1.287 77 P CA -0.547 62.393 63.100 -0.267 0.000 0.792 77 P CB 0.499 31.910 31.700 -0.482 0.000 1.163 90 Y N -1.821 118.199 120.300 -0.466 0.000 2.609 90 Y HA 0.713 4.998 4.550 -0.442 0.000 0.336 90 Y C -0.866 175.012 175.900 -0.036 0.000 1.129 90 Y CA -1.225 56.796 58.100 -0.131 0.000 1.040 90 Y CB 1.685 40.074 38.460 -0.119 0.000 1.310 90 Y HN 0.188 nan 8.280 nan 0.000 0.460 91 E N 1.057 121.114 120.200 -0.239 0.000 2.283 91 E HA 0.536 4.620 4.350 -0.443 0.000 0.271 91 E C -0.232 176.167 176.600 -0.335 0.000 1.031 91 E CA -0.601 55.559 56.400 -0.399 0.000 0.868 91 E CB 1.800 31.256 29.700 -0.405 0.000 1.094 91 E HN 0.871 nan 8.360 nan 0.000 0.401 92 G N 1.075 109.677 108.800 -0.330 0.000 2.828 92 G HA2 0.179 3.873 3.960 -0.443 0.000 0.244 92 G HA3 0.179 3.873 3.960 -0.443 0.000 0.244 92 G C -0.670 174.084 174.900 -0.244 0.000 1.365 92 G CA -0.463 44.490 45.100 -0.245 0.000 1.041 92 G HN 0.385 nan 8.290 nan 0.000 0.560 93 D N 0.513 120.800 120.400 -0.188 0.000 2.255 93 D HA 0.328 4.702 4.640 -0.443 0.000 0.249 93 D C 0.721 176.837 176.300 -0.307 0.000 1.078 93 D CA -0.215 53.646 54.000 -0.231 0.000 0.896 93 D CB 1.224 41.923 40.800 -0.168 0.000 1.194 93 D HN -0.073 nan 8.370 nan 0.000 0.429 94 M N 2.494 121.819 119.600 -0.459 0.000 2.232 94 M HA 0.111 4.325 4.480 -0.443 0.000 0.321 94 M C -1.479 174.533 176.300 -0.481 0.000 1.101 94 M CA -1.685 53.247 55.300 -0.614 0.000 1.181 94 M CB -0.213 31.656 32.600 -1.218 0.000 1.432 94 M HN 0.126 nan 8.290 nan 0.000 0.457 95 P HA 0.115 nan 4.420 nan 0.000 0.255 95 P C -1.045 176.121 177.300 -0.224 0.000 1.357 95 P CA 0.357 63.348 63.100 -0.182 0.000 0.839 95 P CB -0.472 31.167 31.700 -0.101 0.000 1.356 96 F N -0.206 119.566 119.950 -0.297 0.000 2.643 96 F HA 0.786 5.046 4.527 -0.445 0.000 0.314 96 F C -1.554 174.000 175.800 -0.409 0.000 1.096 96 F CA -2.293 55.303 58.000 -0.675 0.000 0.953 96 F CB 1.058 39.473 39.000 -0.974 0.000 1.345 96 F HN -0.213 nan 8.300 nan 0.000 0.468 97 F N -0.643 119.188 119.950 -0.198 0.000 2.654 97 F HA 0.390 4.650 4.527 -0.446 0.000 0.314 97 F C -1.338 174.408 175.800 -0.090 0.000 1.116 97 F CA -1.296 56.617 58.000 -0.145 0.000 1.017 97 F CB 0.721 39.607 39.000 -0.190 0.000 1.285 97 F HN 0.682 nan 8.300 nan 0.000 0.448 98 D N 1.884 122.372 120.400 0.146 0.000 2.390 98 D HA 0.134 4.508 4.640 -0.443 0.000 0.249 98 D C 0.141 176.532 176.300 0.152 0.000 1.144 98 D CA 0.272 54.322 54.000 0.082 0.000 0.880 98 D CB 0.937 41.776 40.800 0.065 0.000 1.182 98 D HN 0.837 nan 8.370 nan 0.000 0.451 99 N N 1.618 120.396 118.700 0.129 0.000 2.461 99 N HA 0.108 4.582 4.740 -0.443 0.000 0.188 99 N C 1.283 176.838 175.510 0.074 0.000 1.134 99 N CA 0.368 53.501 53.050 0.139 0.000 0.878 99 N CB 0.349 38.914 38.487 0.130 0.000 0.972 99 N HN 0.657 nan 8.380 nan 0.000 0.456 100 G N 1.710 110.544 108.800 0.055 0.000 2.155 100 G HA2 -0.277 3.417 3.960 -0.443 0.000 0.257 100 G HA3 -0.277 3.417 3.960 -0.443 0.000 0.257 100 G C 0.134 175.053 174.900 0.031 0.000 0.983 100 G CA 0.771 45.892 45.100 0.036 0.000 0.676 100 G HN 0.601 nan 8.290 nan 0.000 0.528 101 D N -1.305 119.117 120.400 0.036 0.000 2.571 101 D HA 0.435 4.810 4.640 -0.443 0.000 0.239 101 D C 1.450 177.767 176.300 0.030 0.000 1.267 101 D CA 0.127 54.146 54.000 0.031 0.000 0.823 101 D CB -0.326 40.495 40.800 0.035 0.000 1.056 101 D HN 1.456 nan 8.370 nan 0.000 0.494 102 G N 0.278 109.095 108.800 0.029 0.000 2.141 102 G HA2 -0.212 3.482 3.960 -0.443 0.000 0.242 102 G HA3 -0.212 3.482 3.960 -0.443 0.000 0.242 102 G C 0.310 175.228 174.900 0.029 0.000 0.982 102 G CA 0.464 45.579 45.100 0.026 0.000 0.662 102 G HN 0.943 nan 8.290 nan 0.000 0.527 103 T N -2.681 111.892 114.554 0.032 0.000 2.906 103 T HA 0.763 4.847 4.350 -0.443 0.000 0.295 103 T C -0.624 174.081 174.700 0.009 0.000 1.075 103 T CA 0.138 62.257 62.100 0.032 0.000 1.005 103 T CB 2.833 71.724 68.868 0.038 0.000 1.136 103 T HN 0.478 nan 8.240 nan 0.000 0.498 104 T N 1.856 116.401 114.554 -0.016 0.000 2.861 104 T HA 0.629 4.713 4.350 -0.443 0.000 0.287 104 T C -0.611 173.936 174.700 -0.255 0.000 1.003 104 T CA -0.528 61.473 62.100 -0.164 0.000 0.977 104 T CB 1.762 70.505 68.868 -0.208 0.000 0.996 104 T HN 0.813 nan 8.240 nan 0.000 0.448 105 T N 3.305 117.509 114.554 -0.583 0.000 2.824 105 T HA 0.661 4.745 4.350 -0.443 0.000 0.280 105 T C -0.937 173.235 174.700 -0.880 0.000 0.995 105 T CA -0.347 61.394 62.100 -0.598 0.000 1.009 105 T CB 0.262 68.701 68.868 -0.715 0.000 0.955 105 T HN 0.309 nan 8.240 nan 0.000 0.452 106 F N 1.875 121.590 119.950 -0.393 0.000 2.495 106 F HA 0.481 4.740 4.527 -0.446 0.000 0.327 106 F C 0.603 176.055 175.800 -0.580 0.000 1.103 106 F CA -1.146 56.553 58.000 -0.501 0.000 0.949 106 F CB 1.644 40.312 39.000 -0.553 0.000 1.142 106 F HN 0.205 nan 8.300 nan 0.000 0.457 107 K N 3.692 123.826 120.400 -0.443 0.000 2.263 107 K HA 0.505 4.559 4.320 -0.443 0.000 0.272 107 K C -1.447 174.868 176.600 -0.475 0.000 1.033 107 K CA -0.342 55.767 56.287 -0.298 0.000 0.884 107 K CB 1.032 33.465 32.500 -0.112 0.000 1.107 107 K HN 0.395 nan 8.250 nan 0.000 0.460 108 F N 1.931 121.881 119.950 0.001 0.000 2.480 108 F HA 0.511 4.769 4.527 -0.449 0.000 0.329 108 F C 0.315 176.123 175.800 0.013 0.000 1.091 108 F CA -0.722 57.266 58.000 -0.020 0.000 0.972 108 F CB 1.809 40.783 39.000 -0.043 0.000 1.150 108 F HN 0.236 nan 8.300 nan 0.000 0.467 109 K N 1.641 122.145 120.400 0.173 0.000 2.575 109 K HA 0.767 4.821 4.320 -0.443 0.000 0.279 109 K C -1.852 174.766 176.600 0.029 0.000 0.969 109 K CA -0.649 55.682 56.287 0.073 0.000 0.868 109 K CB 2.298 34.778 32.500 -0.034 0.000 1.457 109 K HN 0.900 nan 8.250 nan 0.000 0.426 110 C N -0.361 118.938 119.300 -0.001 0.000 3.284 110 C HA 0.517 4.711 4.460 -0.443 0.000 0.338 110 C C -1.017 173.966 174.990 -0.011 0.000 1.237 110 C CA -1.211 57.784 59.018 -0.039 0.000 1.276 110 C CB -0.292 27.494 27.740 0.076 0.000 1.601 110 C HN 0.840 nan 8.230 nan 0.000 0.494 111 Y N 1.069 121.439 120.300 0.117 0.000 2.357 111 Y HA 0.443 5.024 4.550 0.052 0.000 0.340 111 Y C 1.466 177.447 175.900 0.136 0.000 1.260 111 Y CA 0.328 58.478 58.100 0.083 0.000 1.425 111 Y CB 0.965 39.470 38.460 0.075 0.000 1.326 111 Y HN 0.965 nan 8.280 nan 0.000 0.580 112 A N 0.975 123.915 122.820 0.201 0.000 2.275 112 A HA 0.240 4.294 4.320 -0.443 0.000 0.212 112 A C 0.306 177.917 177.584 0.044 0.000 1.201 112 A CA 0.646 52.720 52.037 0.063 0.000 0.843 112 A CB -0.358 18.471 19.000 -0.285 0.000 0.873 112 A HN 0.575 nan 8.150 nan 0.000 0.492 113 S N -1.261 114.533 115.700 0.156 0.000 2.625 113 S HA 0.810 5.014 4.470 -0.443 0.000 0.271 113 S C -0.761 173.965 174.600 0.209 0.000 1.161 113 S CA -0.534 57.745 58.200 0.132 0.000 0.820 113 S CB 1.324 64.567 63.200 0.071 0.000 1.137 113 S HN 1.164 nan 8.310 nan 0.000 0.470 114 F N -1.360 118.603 119.950 0.021 0.000 2.711 114 F HA 0.666 4.898 4.527 -0.492 0.000 0.313 114 F C -1.335 174.466 175.800 0.002 0.000 1.141 114 F CA -1.104 56.895 58.000 -0.001 0.000 0.941 114 F CB 1.107 40.121 39.000 0.024 0.000 1.349 114 F HN 0.527 nan 8.300 nan 0.000 0.464 115 Q N 1.852 121.718 119.800 0.110 0.000 2.274 115 Q HA 0.159 4.233 4.340 -0.443 0.000 0.256 115 Q C -1.337 174.745 176.000 0.137 0.000 0.927 115 Q CA -0.271 55.533 55.803 0.002 0.000 0.939 115 Q CB 1.606 30.369 28.738 0.041 0.000 1.201 115 Q HN 0.817 nan 8.270 nan 0.000 0.426 116 D N 2.271 122.653 120.400 -0.030 0.000 2.363 116 D HA -0.035 4.339 4.640 -0.443 0.000 0.263 116 D C 0.605 176.971 176.300 0.111 0.000 1.258 116 D CA 0.305 54.378 54.000 0.121 0.000 0.907 116 D CB 0.595 41.404 40.800 0.016 0.000 1.107 116 D HN 0.150 nan 8.370 nan 0.000 0.495 117 K N 2.766 123.255 120.400 0.149 0.000 2.458 117 K HA 0.005 4.059 4.320 -0.443 0.000 0.194 117 K C 0.726 177.364 176.600 0.063 0.000 1.024 117 K CA 0.355 56.695 56.287 0.089 0.000 1.108 117 K CB 0.364 32.915 32.500 0.085 0.000 0.846 117 K HN 0.398 nan 8.250 nan 0.000 0.518 118 K N -0.180 120.261 120.400 0.068 0.000 2.183 118 K HA 0.025 4.079 4.320 -0.443 0.000 0.218 118 K C 0.817 177.440 176.600 0.037 0.000 1.025 118 K CA 0.766 57.082 56.287 0.049 0.000 0.944 118 K CB -0.274 32.258 32.500 0.053 0.000 0.936 118 K HN -0.119 nan 8.250 nan 0.000 0.460 119 T N 2.143 116.719 114.554 0.037 0.000 3.477 119 T HA 0.192 4.276 4.350 -0.443 0.000 0.347 119 T C 0.235 174.941 174.700 0.011 0.000 1.567 119 T CA -0.619 61.494 62.100 0.021 0.000 1.169 119 T CB 0.275 69.155 68.868 0.019 0.000 1.196 119 T HN 0.394 nan 8.240 nan 0.000 0.768 120 K N 1.061 121.467 120.400 0.009 0.000 3.452 120 K HA -0.401 3.653 4.320 -0.443 0.000 0.192 120 K C 0.831 177.415 176.600 -0.026 0.000 0.886 120 K CA 2.198 58.483 56.287 -0.003 0.000 0.647 120 K CB -1.120 31.377 32.500 -0.005 0.000 1.865 120 K HN 0.737 nan 8.250 nan 0.000 0.561 121 E N 1.791 121.968 120.200 -0.039 0.000 2.436 121 E HA 0.001 4.085 4.350 -0.443 0.000 0.262 121 E C -0.712 175.807 176.600 -0.135 0.000 1.063 121 E CA 0.354 56.712 56.400 -0.070 0.000 0.944 121 E CB 0.380 30.043 29.700 -0.063 0.000 0.950 121 E HN 0.174 nan 8.360 nan 0.000 0.444 122 T N 2.890 117.363 114.554 -0.135 0.000 2.817 122 T HA 0.287 4.371 4.350 -0.443 0.000 0.293 122 T C -0.101 174.450 174.700 -0.248 0.000 0.964 122 T CA -0.448 61.535 62.100 -0.194 0.000 1.085 122 T CB 0.576 69.380 68.868 -0.108 0.000 0.921 122 T HN 0.275 nan 8.240 nan 0.000 0.502 123 K N 1.910 122.029 120.400 -0.468 0.000 2.316 123 K HA 0.302 4.356 4.320 -0.443 0.000 0.251 123 K C -0.551 175.934 176.600 -0.191 0.000 0.934 123 K CA -0.964 55.095 56.287 -0.380 0.000 0.802 123 K CB 1.856 33.995 32.500 -0.602 0.000 1.171 123 K HN 0.629 nan 8.250 nan 0.000 0.426 124 H N 3.611 122.654 119.070 -0.046 0.000 2.548 124 H HA 0.296 4.590 4.556 -0.436 0.000 0.331 124 H C -0.847 174.592 175.328 0.185 0.000 1.093 124 H CA -0.202 55.903 56.048 0.093 0.000 1.367 124 H CB 0.600 30.426 29.762 0.108 0.000 1.455 124 H HN 0.473 nan 8.280 nan 0.000 0.519 125 I N 5.032 125.474 120.570 -0.213 0.000 2.378 125 I HA 0.097 4.002 4.170 -0.443 0.000 0.291 125 I C -0.368 175.686 176.117 -0.106 0.000 0.992 125 I CA -1.067 60.239 61.300 0.010 0.000 1.154 125 I CB 1.413 39.502 38.000 0.149 0.000 1.315 125 I HN 0.575 nan 8.210 nan 0.000 0.448 126 N N 6.231 124.979 118.700 0.080 0.000 2.473 126 N HA 0.420 4.894 4.740 -0.443 0.000 0.291 126 N C -0.802 174.645 175.510 -0.105 0.000 1.083 126 N CA -0.838 52.294 53.050 0.137 0.000 0.951 126 N CB 1.469 40.101 38.487 0.241 0.000 1.164 126 N HN 0.456 nan 8.380 nan 0.000 0.480 127 L N 1.700 122.655 121.223 -0.447 0.000 2.361 127 L HA 0.277 4.351 4.340 -0.443 0.000 0.278 127 L C -0.611 176.120 176.870 -0.232 0.000 1.113 127 L CA -0.449 54.075 54.840 -0.527 0.000 0.849 127 L CB 0.481 41.916 42.059 -1.040 0.000 1.155 127 L HN 0.404 nan 8.230 nan 0.000 0.452 128 V N 6.533 126.359 119.914 -0.146 0.000 2.529 128 V HA 0.203 4.057 4.120 -0.443 0.000 0.292 128 V C 0.078 176.124 176.094 -0.080 0.000 1.028 128 V CA -0.107 62.145 62.300 -0.081 0.000 1.074 128 V CB 1.041 32.829 31.823 -0.058 0.000 0.958 128 V HN 0.582 nan 8.190 nan 0.000 0.481 129 V N 5.933 125.816 119.914 -0.051 0.000 2.588 129 V HA 0.509 4.363 4.120 -0.443 0.000 0.304 129 V C -0.202 175.877 176.094 -0.026 0.000 1.042 129 V CA -0.608 61.667 62.300 -0.040 0.000 0.877 129 V CB 1.980 33.788 31.823 -0.024 0.000 0.996 129 V HN 0.546 nan 8.190 nan 0.000 0.425 130 V N 3.782 123.679 119.914 -0.029 0.000 2.715 130 V HA 0.517 4.371 4.120 -0.443 0.000 0.310 130 V C -0.404 175.678 176.094 -0.020 0.000 1.054 130 V CA -0.481 61.805 62.300 -0.023 0.000 0.928 130 V CB 2.414 34.219 31.823 -0.030 0.000 1.007 130 V HN 1.129 nan 8.190 nan 0.000 0.437 131 D N 2.177 122.568 120.400 -0.015 0.000 2.440 131 D HA 0.101 4.475 4.640 -0.443 0.000 0.269 131 D C 1.312 177.602 176.300 -0.017 0.000 1.249 131 D CA 0.308 54.300 54.000 -0.013 0.000 1.055 131 D CB 0.397 41.193 40.800 -0.007 0.000 1.104 131 D HN 0.461 nan 8.370 nan 0.000 0.561 132 S N -1.284 114.407 115.700 -0.015 0.000 2.469 132 S HA -0.123 4.081 4.470 -0.443 0.000 0.238 132 S C 1.250 175.840 174.600 -0.017 0.000 0.998 132 S CA 0.454 58.644 58.200 -0.017 0.000 0.957 132 S CB -0.312 62.879 63.200 -0.015 0.000 0.764 132 S HN 0.363 nan 8.310 nan 0.000 0.514 133 K N 0.713 121.105 120.400 -0.015 0.000 2.404 133 K HA 0.290 4.344 4.320 -0.443 0.000 0.194 133 K C 1.415 178.005 176.600 -0.016 0.000 1.023 133 K CA 0.596 56.875 56.287 -0.014 0.000 1.094 133 K CB -0.133 32.361 32.500 -0.011 0.000 0.841 133 K HN 0.583 nan 8.250 nan 0.000 0.523 134 G N 1.938 110.727 108.800 -0.019 0.000 2.175 134 G HA2 -0.298 3.396 3.960 -0.443 0.000 0.244 134 G HA3 -0.298 3.396 3.960 -0.443 0.000 0.244 134 G C 0.071 174.960 174.900 -0.018 0.000 0.982 134 G CA 0.247 45.334 45.100 -0.021 0.000 0.641 134 G HN 0.325 nan 8.290 nan 0.000 0.527 135 K N 1.229 121.621 120.400 -0.014 0.000 2.349 135 K HA 0.380 4.435 4.320 -0.443 0.000 0.288 135 K C 0.737 177.331 176.600 -0.009 0.000 1.058 135 K CA -0.527 55.754 56.287 -0.010 0.000 0.953 135 K CB 0.315 32.812 32.500 -0.006 0.000 0.997 135 K HN 0.229 nan 8.250 nan 0.000 0.477 136 K N 5.186 125.581 120.400 -0.008 0.000 2.412 136 K HA 0.022 4.076 4.320 -0.443 0.000 0.281 136 K C -0.500 176.100 176.600 0.001 0.000 1.027 136 K CA 0.186 56.469 56.287 -0.006 0.000 0.989 136 K CB 0.502 32.999 32.500 -0.005 0.000 0.935 136 K HN 0.595 nan 8.250 nan 0.000 0.475 137 M N 3.964 123.566 119.600 0.004 0.000 2.300 137 M HA 0.122 4.336 4.480 -0.443 0.000 0.348 137 M C 0.884 177.196 176.300 0.020 0.000 1.151 137 M CA -0.612 54.695 55.300 0.012 0.000 1.046 137 M CB 1.784 34.392 32.600 0.014 0.000 1.647 137 M HN 0.640 nan 8.290 nan 0.000 0.451 138 E N 1.079 121.293 120.200 0.024 0.000 2.060 138 E HA -0.012 4.072 4.350 -0.443 0.000 0.189 138 E C -0.343 176.281 176.600 0.040 0.000 0.974 138 E CA 1.089 57.508 56.400 0.032 0.000 0.808 138 E CB 0.225 29.942 29.700 0.028 0.000 0.768 138 E HN 0.613 nan 8.360 nan 0.000 0.453 139 D N 1.740 122.161 120.400 0.035 0.000 2.467 139 D HA 0.175 4.549 4.640 -0.443 0.000 0.220 139 D C -0.483 175.842 176.300 0.041 0.000 1.103 139 D CA -0.188 53.835 54.000 0.039 0.000 0.886 139 D CB 1.431 42.249 40.800 0.030 0.000 1.025 139 D HN -0.222 nan 8.370 nan 0.000 0.514 140 V N 3.985 123.930 119.914 0.052 0.000 2.508 140 V HA 0.174 4.028 4.120 -0.443 0.000 0.281 140 V C -1.738 174.392 176.094 0.059 0.000 1.041 140 V CA -1.300 61.031 62.300 0.053 0.000 1.016 140 V CB 0.561 32.421 31.823 0.062 0.000 0.984 140 V HN 0.311 nan 8.190 nan 0.000 0.478 141 P HA 0.165 nan 4.420 nan 0.000 0.269 141 P C -0.276 177.080 177.300 0.093 0.000 1.209 141 P CA -0.337 62.807 63.100 0.073 0.000 0.776 141 P CB 0.308 32.051 31.700 0.071 0.000 0.876 142 I N 3.582 124.223 120.570 0.119 0.000 2.556 142 I HA 0.027 3.931 4.170 -0.443 0.000 0.284 142 I C 0.559 176.800 176.117 0.206 0.000 1.114 142 I CA -0.076 61.309 61.300 0.141 0.000 1.418 142 I CB -0.271 37.797 38.000 0.113 0.000 1.394 142 I HN 0.209 nan 8.210 nan 0.000 0.552 143 I N 6.333 126.969 120.570 0.111 0.000 2.287 143 I HA 0.249 4.153 4.170 -0.443 0.000 0.290 143 I C 0.968 177.075 176.117 -0.016 0.000 1.069 143 I CA -0.147 61.175 61.300 0.038 0.000 1.237 143 I CB 0.156 38.166 38.000 0.015 0.000 1.418 143 I HN 0.530 nan 8.210 nan 0.000 0.481 144 G N 4.210 112.910 108.800 -0.167 0.000 2.537 144 G HA2 0.456 4.150 3.960 -0.443 0.000 0.273 144 G HA3 0.456 4.150 3.960 -0.443 0.000 0.273 144 G C 0.442 175.210 174.900 -0.219 0.000 1.189 144 G CA -0.510 44.414 45.100 -0.293 0.000 0.881 144 G HN 0.700 nan 8.290 nan 0.000 0.535 145 G N -1.597 107.110 108.800 -0.156 0.000 2.414 145 G HA2 0.496 4.190 3.960 -0.443 0.000 0.236 145 G HA3 0.496 4.190 3.960 -0.443 0.000 0.236 145 G C 1.210 176.044 174.900 -0.110 0.000 1.293 145 G CA 0.697 45.745 45.100 -0.086 0.000 0.869 145 G HN 1.991 nan 8.290 nan 0.000 0.556 146 G N 0.709 109.471 108.800 -0.063 0.000 2.234 146 G HA2 -0.249 3.445 3.960 -0.443 0.000 0.235 146 G HA3 -0.249 3.445 3.960 -0.443 0.000 0.235 146 G C 0.783 175.640 174.900 -0.071 0.000 0.997 146 G CA 0.424 45.487 45.100 -0.063 0.000 0.623 146 G HN 1.153 nan 8.290 nan 0.000 0.514 147 S N 1.585 117.231 115.700 -0.090 0.000 2.568 147 S HA 0.428 4.632 4.470 -0.443 0.000 0.282 147 S C 0.416 174.991 174.600 -0.042 0.000 1.338 147 S CA 0.125 58.278 58.200 -0.077 0.000 1.045 147 S CB 0.920 64.070 63.200 -0.082 0.000 0.873 147 S HN 0.420 nan 8.310 nan 0.000 0.516 148 K N 2.529 122.908 120.400 -0.036 0.000 2.183 148 K HA 0.591 4.645 4.320 -0.443 0.000 0.274 148 K C -0.738 175.846 176.600 -0.028 0.000 1.009 148 K CA -0.331 55.941 56.287 -0.025 0.000 0.888 148 K CB 0.885 33.372 32.500 -0.021 0.000 1.078 148 K HN 0.455 nan 8.250 nan 0.000 0.459 149 L N 1.373 122.579 121.223 -0.029 0.000 2.403 149 L HA 0.562 4.636 4.340 -0.443 0.000 0.253 149 L C -0.636 176.198 176.870 -0.060 0.000 1.045 149 L CA -1.192 53.622 54.840 -0.045 0.000 0.845 149 L CB 2.109 44.138 42.059 -0.051 0.000 1.447 149 L HN 0.394 nan 8.230 nan 0.000 0.411 150 K N 0.475 120.827 120.400 -0.079 0.000 2.426 150 K HA 0.803 4.857 4.320 -0.443 0.000 0.251 150 K C -1.681 174.834 176.600 -0.143 0.000 0.941 150 K CA -0.761 55.468 56.287 -0.097 0.000 0.808 150 K CB 3.172 35.632 32.500 -0.067 0.000 1.265 150 K HN 0.228 nan 8.250 nan 0.000 0.432 151 V N 2.227 122.018 119.914 -0.203 0.000 2.789 151 V HA 0.366 4.220 4.120 -0.443 0.000 0.311 151 V C -0.826 175.207 176.094 -0.102 0.000 1.073 151 V CA -0.940 61.199 62.300 -0.269 0.000 0.921 151 V CB 2.213 33.617 31.823 -0.698 0.000 1.009 151 V HN 0.630 nan 8.190 nan 0.000 0.426 152 K N 3.342 123.709 120.400 -0.054 0.000 2.164 152 K HA 0.727 4.781 4.320 -0.443 0.000 0.258 152 K C -1.457 175.213 176.600 0.116 0.000 0.951 152 K CA -0.499 55.787 56.287 -0.001 0.000 0.844 152 K CB 1.900 34.363 32.500 -0.060 0.000 1.099 152 K HN 0.724 nan 8.250 nan 0.000 0.435 153 Y N -2.448 117.875 120.300 0.039 0.000 2.705 153 Y HA 0.577 4.859 4.550 -0.448 0.000 0.332 153 Y C -0.830 175.213 175.900 0.239 0.000 1.221 153 Y CA -1.187 56.990 58.100 0.129 0.000 1.059 153 Y CB 1.294 39.890 38.460 0.226 0.000 1.298 153 Y HN 0.288 nan 8.280 nan 0.000 0.459 154 S N 0.819 116.721 115.700 0.337 0.000 2.600 154 S HA 0.674 4.878 4.470 -0.443 0.000 0.300 154 S C -1.160 173.647 174.600 0.344 0.000 1.087 154 S CA -0.934 57.446 58.200 0.301 0.000 0.965 154 S CB 1.251 64.563 63.200 0.187 0.000 1.089 154 S HN 0.572 nan 8.310 nan 0.000 0.496 155 L N 2.363 123.751 121.223 0.274 0.000 2.272 155 L HA 0.565 4.639 4.340 -0.443 0.000 0.289 155 L C -1.035 175.925 176.870 0.150 0.000 1.032 155 L CA -0.657 54.282 54.840 0.164 0.000 0.810 155 L CB 1.279 43.353 42.059 0.025 0.000 1.205 155 L HN 0.291 nan 8.230 nan 0.000 0.422 156 V N 4.882 124.882 119.914 0.142 0.000 2.289 156 V HA 0.276 4.130 4.120 -0.443 0.000 0.272 156 V C -2.184 173.988 176.094 0.131 0.000 1.026 156 V CA -1.681 60.702 62.300 0.139 0.000 0.807 156 V CB 1.245 33.161 31.823 0.155 0.000 1.044 156 V HN 0.581 nan 8.190 nan 0.000 0.443 157 P HA 0.268 nan 4.420 nan 0.000 0.268 157 P C -1.228 176.096 177.300 0.040 0.000 1.205 157 P CA 0.156 63.250 63.100 -0.010 0.000 0.771 157 P CB 0.258 31.968 31.700 0.016 0.000 0.858 158 Y N -0.861 119.458 120.300 0.031 0.000 2.553 158 Y HA 0.603 4.894 4.550 -0.433 0.000 0.347 158 Y C -0.217 175.649 175.900 -0.057 0.000 1.019 158 Y CA -1.604 56.483 58.100 -0.021 0.000 1.032 158 Y CB 1.144 39.591 38.460 -0.023 0.000 1.284 158 Y HN 0.107 nan 8.280 nan 0.000 0.466 159 K N 1.249 121.667 120.400 0.030 0.000 2.120 159 K HA 0.190 4.244 4.320 -0.443 0.000 0.245 159 K C -0.699 175.831 176.600 -0.117 0.000 1.024 159 K CA -0.519 55.594 56.287 -0.290 0.000 0.906 159 K CB 0.686 32.754 32.500 -0.721 0.000 1.051 159 K HN 0.886 nan 8.250 nan 0.000 0.491 160 W N 1.525 122.883 121.300 0.098 0.000 2.137 160 W HA 0.123 4.525 4.660 -0.430 0.000 0.344 160 W C 0.062 176.646 176.519 0.108 0.000 1.286 160 W CA -0.437 56.908 57.345 0.001 0.000 1.240 160 W CB -0.051 29.387 29.460 -0.037 0.000 1.141 160 W HN 0.604 nan 8.180 nan 0.000 0.579 161 N N -0.329 118.561 118.700 0.316 0.000 3.204 161 N HA 0.236 4.710 4.740 -0.443 0.000 0.285 161 N C 0.057 175.771 175.510 0.340 0.000 1.536 161 N CA -0.738 52.467 53.050 0.259 0.000 0.832 161 N CB 1.203 39.753 38.487 0.105 0.000 1.645 161 N HN 0.440 nan 8.380 nan 0.000 0.586 162 T N 0.035 114.722 114.554 0.222 0.000 2.881 162 T HA -0.062 4.022 4.350 -0.443 0.000 0.270 162 T C 1.667 176.469 174.700 0.171 0.000 1.068 162 T CA 1.877 64.087 62.100 0.182 0.000 1.131 162 T CB -0.404 68.530 68.868 0.111 0.000 0.871 162 T HN 0.619 nan 8.240 nan 0.000 0.479 163 A N 0.764 123.674 122.820 0.150 0.000 1.871 163 A HA 0.410 4.464 4.320 -0.443 0.000 0.211 163 A C 1.056 178.740 177.584 0.167 0.000 1.207 163 A CA 0.777 52.884 52.037 0.117 0.000 0.620 163 A CB 0.013 19.046 19.000 0.056 0.000 0.860 163 A HN 0.429 nan 8.150 nan 0.000 0.450 164 V N -4.289 115.725 119.914 0.167 0.000 3.078 164 V HA 0.823 4.677 4.120 -0.443 0.000 0.311 164 V C 0.313 176.362 176.094 -0.074 0.000 1.138 164 V CA -0.542 61.830 62.300 0.120 0.000 1.007 164 V CB 0.906 32.760 31.823 0.052 0.000 1.045 164 V HN 0.612 nan 8.190 nan 0.000 0.432 165 G N 0.455 108.955 108.800 -0.500 0.000 2.621 165 G HA2 0.595 4.289 3.960 -0.443 0.000 0.271 165 G HA3 0.595 4.289 3.960 -0.443 0.000 0.271 165 G C 0.266 175.012 174.900 -0.257 0.000 1.236 165 G CA -0.275 44.194 45.100 -1.051 0.000 0.958 165 G HN 1.763 nan 8.290 nan 0.000 0.512 166 A N -0.498 122.262 122.820 -0.100 0.000 2.477 166 A HA 0.567 4.621 4.320 -0.443 0.000 0.246 166 A C 0.701 178.158 177.584 -0.211 0.000 1.078 166 A CA 0.897 52.948 52.037 0.024 0.000 0.770 166 A CB 0.494 19.723 19.000 0.383 0.000 1.011 166 A HN 1.279 nan 8.150 nan 0.000 0.494 167 S N 0.441 115.752 115.700 -0.648 0.000 3.211 167 S HA 0.650 4.854 4.470 -0.443 0.000 0.320 167 S C -1.395 172.688 174.600 -0.862 0.000 1.225 167 S CA -0.005 57.785 58.200 -0.684 0.000 1.044 167 S CB 0.635 63.520 63.200 -0.525 0.000 1.410 167 S HN 1.093 nan 8.310 nan 0.000 0.640 168 V N 2.131 121.722 119.914 -0.538 0.000 2.709 168 V HA 0.554 4.408 4.120 -0.443 0.000 0.308 168 V C -0.620 175.493 176.094 0.032 0.000 1.062 168 V CA -0.783 61.381 62.300 -0.228 0.000 0.901 168 V CB 1.707 33.494 31.823 -0.060 0.000 1.003 168 V HN 0.768 nan 8.190 nan 0.000 0.425 169 K N 4.530 125.051 120.400 0.201 0.000 2.211 169 K HA 0.587 4.641 4.320 -0.443 0.000 0.275 169 K C -0.992 175.684 176.600 0.126 0.000 1.024 169 K CA -0.613 55.801 56.287 0.211 0.000 0.887 169 K CB 0.984 33.625 32.500 0.235 0.000 1.084 169 K HN 0.656 nan 8.250 nan 0.000 0.463 170 L N 5.214 126.471 121.223 0.056 0.000 2.302 170 L HA 0.200 4.274 4.340 -0.443 0.000 0.285 170 L C 0.282 177.287 176.870 0.226 0.000 1.090 170 L CA -0.370 54.532 54.840 0.104 0.000 0.866 170 L CB 0.688 42.589 42.059 -0.264 0.000 1.244 170 L HN 0.640 nan 8.230 nan 0.000 0.435 171 Q N 3.515 123.473 119.800 0.262 0.000 2.296 171 Q HA 0.262 4.336 4.340 -0.443 0.000 0.263 171 Q C -0.412 175.747 176.000 0.264 0.000 1.026 171 Q CA -0.434 55.493 55.803 0.207 0.000 0.912 171 Q CB 0.917 29.747 28.738 0.153 0.000 1.198 171 Q HN 0.587 nan 8.270 nan 0.000 0.407 172 L N 4.465 125.816 121.223 0.213 0.000 2.499 172 L HA -0.060 4.014 4.340 -0.443 0.000 0.273 172 L C 0.899 177.816 176.870 0.079 0.000 1.195 172 L CA 0.201 55.131 54.840 0.150 0.000 0.882 172 L CB 0.533 42.650 42.059 0.097 0.000 1.133 172 L HN 0.835 nan 8.230 nan 0.000 0.483 173 E N 1.303 121.535 120.200 0.053 0.000 2.306 173 E HA 0.132 4.216 4.350 -0.443 0.000 0.201 173 E C 0.028 176.601 176.600 -0.046 0.000 0.874 173 E CA 0.521 56.924 56.400 0.005 0.000 0.972 173 E CB 0.855 30.562 29.700 0.012 0.000 0.957 173 E HN 0.688 nan 8.360 nan 0.000 0.492 174 S N -0.913 114.752 115.700 -0.058 0.000 2.615 174 S HA 0.566 4.770 4.470 -0.443 0.000 0.268 174 S C -0.959 173.584 174.600 -0.095 0.000 1.146 174 S CA -0.912 57.239 58.200 -0.083 0.000 0.818 174 S CB 1.800 64.959 63.200 -0.069 0.000 1.111 174 S HN -0.123 nan 8.310 nan 0.000 0.465 175 V N 1.584 121.443 119.914 -0.091 0.000 2.841 175 V HA 0.670 4.524 4.120 -0.443 0.000 0.310 175 V C -0.687 175.365 176.094 -0.069 0.000 1.090 175 V CA -0.637 61.608 62.300 -0.093 0.000 0.930 175 V CB 1.961 33.734 31.823 -0.083 0.000 1.014 175 V HN 1.027 nan 8.190 nan 0.000 0.425 176 M N 4.927 124.487 119.600 -0.067 0.000 2.167 176 M HA 0.633 4.847 4.480 -0.443 0.000 0.333 176 M C -1.659 174.615 176.300 -0.044 0.000 1.030 176 M CA -0.865 54.405 55.300 -0.049 0.000 0.963 176 M CB 1.462 34.033 32.600 -0.048 0.000 1.589 176 M HN 0.638 nan 8.290 nan 0.000 0.431 177 L N 6.852 128.056 121.223 -0.031 0.000 2.260 177 L HA 0.339 4.413 4.340 -0.443 0.000 0.289 177 L C -0.395 176.460 176.870 -0.024 0.000 1.057 177 L CA 0.283 55.108 54.840 -0.025 0.000 0.811 177 L CB 1.280 43.330 42.059 -0.015 0.000 1.184 177 L HN 0.776 nan 8.230 nan 0.000 0.429 178 V N 3.487 123.386 119.914 -0.026 0.000 2.672 178 V HA 0.227 4.081 4.120 -0.443 0.000 0.242 178 V C 0.554 176.635 176.094 -0.021 0.000 1.059 178 V CA 0.576 62.862 62.300 -0.023 0.000 1.081 178 V CB -0.159 31.650 31.823 -0.024 0.000 0.752 178 V HN 0.850 nan 8.190 nan 0.000 0.472 179 E N 0.094 120.278 120.200 -0.026 0.000 2.278 179 E HA 0.415 4.499 4.350 -0.443 0.000 0.272 179 E C -1.722 174.854 176.600 -0.041 0.000 0.890 179 E CA -0.648 55.735 56.400 -0.029 0.000 0.770 179 E CB 1.984 31.666 29.700 -0.029 0.000 1.212 179 E HN 0.126 nan 8.360 nan 0.000 0.415 180 L N 3.885 125.084 121.223 -0.041 0.000 2.265 180 L HA 0.632 4.706 4.340 -0.443 0.000 0.288 180 L C -0.452 176.354 176.870 -0.107 0.000 1.058 180 L CA -0.021 54.783 54.840 -0.060 0.000 0.809 180 L CB 0.889 42.935 42.059 -0.022 0.000 1.179 180 L HN 0.654 nan 8.230 nan 0.000 0.429 181 A N 3.632 126.340 122.820 -0.188 0.000 2.371 181 A HA 0.503 4.557 4.320 -0.443 0.000 0.257 181 A C 0.376 177.744 177.584 -0.359 0.000 1.089 181 A CA -0.274 51.615 52.037 -0.245 0.000 0.794 181 A CB -0.160 18.680 19.000 -0.267 0.000 1.029 181 A HN 0.775 nan 8.150 nan 0.000 0.488 182 T N 1.937 116.356 114.554 -0.226 0.000 2.926 182 T HA 0.335 4.419 4.350 -0.443 0.000 0.307 182 T C -0.464 174.082 174.700 -0.256 0.000 1.059 182 T CA 0.829 62.836 62.100 -0.155 0.000 1.122 182 T CB -0.219 68.615 68.868 -0.058 0.000 0.972 182 T HN 0.300 nan 8.240 nan 0.000 0.545 183 F N 2.156 122.082 119.950 -0.041 0.000 2.391 183 F HA 0.540 4.800 4.527 -0.445 0.000 0.359 183 F C 1.251 177.014 175.800 -0.062 0.000 1.122 183 F CA 0.081 58.049 58.000 -0.052 0.000 1.120 183 F CB 0.667 39.634 39.000 -0.056 0.000 1.142 183 F HN 0.957 nan 8.300 nan 0.000 0.483 184 G N 1.612 110.457 108.800 0.075 0.000 2.796 184 G HA2 0.329 4.023 3.960 -0.443 0.000 0.571 184 G HA3 0.329 4.023 3.960 -0.443 0.000 0.571 184 G C 0.620 175.494 174.900 -0.043 0.000 1.370 184 G CA -0.319 44.778 45.100 -0.005 0.000 0.856 184 G HN 1.675 nan 8.290 nan 0.000 0.538 185 G N -2.111 106.621 108.800 -0.114 0.000 2.217 185 G HA2 0.285 3.979 3.960 -0.443 0.000 0.246 185 G HA3 0.285 3.979 3.960 -0.443 0.000 0.246 185 G C 1.646 176.530 174.900 -0.027 0.000 0.990 185 G CA 1.216 46.255 45.100 -0.102 0.000 0.627 185 G HN 2.498 nan 8.290 nan 0.000 0.522 186 G N -0.805 107.995 108.800 0.001 0.000 2.671 186 G HA2 0.589 4.283 3.960 -0.443 0.000 0.275 186 G HA3 0.589 4.283 3.960 -0.443 0.000 0.275 186 G C 0.659 175.685 174.900 0.211 0.000 1.368 186 G CA 0.842 46.004 45.100 0.103 0.000 1.044 186 G HN 0.390 nan 8.290 nan 0.000 0.543 187 E N -0.568 119.765 120.200 0.222 0.000 2.065 187 E HA -0.231 3.853 4.350 -0.443 0.000 0.201 187 E C 1.672 178.412 176.600 0.234 0.000 1.016 187 E CA 1.990 58.546 56.400 0.260 0.000 0.818 187 E CB -0.095 29.691 29.700 0.144 0.000 0.749 187 E HN 0.401 nan 8.360 nan 0.000 0.453 188 D N 0.598 121.078 120.400 0.134 0.000 2.104 188 D HA -0.194 4.180 4.640 -0.443 0.000 0.194 188 D C 1.701 178.048 176.300 0.078 0.000 0.994 188 D CA 1.392 55.451 54.000 0.098 0.000 0.830 188 D CB -0.660 40.177 40.800 0.061 0.000 0.959 188 D HN 0.287 nan 8.370 nan 0.000 0.452 189 D N -0.433 119.974 120.400 0.012 0.000 2.190 189 D HA -0.178 4.196 4.640 -0.443 0.000 0.200 189 D C 1.755 177.983 176.300 -0.120 0.000 0.992 189 D CA 0.853 54.787 54.000 -0.109 0.000 0.854 189 D CB -0.312 40.339 40.800 -0.248 0.000 0.936 189 D HN 0.359 nan 8.370 nan 0.000 0.462 190 W N 0.639 121.953 121.300 0.024 0.000 2.678 190 W HA 0.223 4.617 4.660 -0.443 0.000 0.256 190 W C 2.499 179.033 176.519 0.024 0.000 1.280 190 W CA 0.488 57.847 57.345 0.024 0.000 1.345 190 W CB -0.182 29.293 29.460 0.025 0.000 1.118 190 W HN -0.033 nan 8.180 nan 0.000 0.629 191 A N 0.441 123.395 122.820 0.223 0.000 1.986 191 A HA -0.302 3.752 4.320 -0.443 0.000 0.220 191 A C 1.652 179.306 177.584 0.117 0.000 1.171 191 A CA 2.253 54.378 52.037 0.147 0.000 0.640 191 A CB -0.798 18.264 19.000 0.103 0.000 0.811 191 A HN 0.291 nan 8.150 nan 0.000 0.451 192 D N -0.557 119.901 120.400 0.097 0.000 2.363 192 D HA -0.041 4.333 4.640 -0.443 0.000 0.220 192 D C 0.706 177.057 176.300 0.084 0.000 0.994 192 D CA 0.844 54.883 54.000 0.065 0.000 0.890 192 D CB -0.103 40.711 40.800 0.024 0.000 0.906 192 D HN 0.599 nan 8.370 nan 0.000 0.530 193 E N -0.238 120.052 120.200 0.150 0.000 3.306 193 E HA 0.183 4.267 4.350 -0.443 0.000 0.197 193 E C -0.590 176.135 176.600 0.208 0.000 0.980 193 E CA -0.345 56.167 56.400 0.187 0.000 1.259 193 E CB 1.539 31.383 29.700 0.240 0.000 1.112 193 E HN -0.031 nan 8.360 nan 0.000 0.458 194 V N 1.951 121.951 119.914 0.143 0.000 2.788 194 V HA -0.055 3.799 4.120 -0.443 0.000 0.307 194 V C 0.628 176.769 176.094 0.078 0.000 1.069 194 V CA 0.541 62.902 62.300 0.101 0.000 1.173 194 V CB 0.651 32.518 31.823 0.072 0.000 0.925 194 V HN 0.301 nan 8.190 nan 0.000 0.492 195 E N 2.844 123.077 120.200 0.056 0.000 2.145 195 E HA 0.359 4.443 4.350 -0.443 0.000 0.270 195 E C -0.461 176.157 176.600 0.031 0.000 0.906 195 E CA -0.845 55.582 56.400 0.044 0.000 0.761 195 E CB 1.554 31.275 29.700 0.035 0.000 1.116 195 E HN 0.636 nan 8.360 nan 0.000 0.408 196 E N 2.169 122.386 120.200 0.028 0.000 2.414 196 E HA 0.017 4.101 4.350 -0.443 0.000 0.263 196 E C 0.126 176.736 176.600 0.016 0.000 1.000 196 E CA 0.179 56.591 56.400 0.020 0.000 0.914 196 E CB 0.041 29.752 29.700 0.019 0.000 0.948 196 E HN 0.314 nan 8.360 nan 0.000 0.444 197 N N 1.057 119.762 118.700 0.008 0.000 2.714 197 N HA -0.183 4.291 4.740 -0.443 0.000 0.252 197 N C 0.092 175.608 175.510 0.010 0.000 1.014 197 N CA 1.116 54.168 53.050 0.004 0.000 0.735 197 N CB -0.974 37.516 38.487 0.005 0.000 0.924 197 N HN 0.608 nan 8.380 nan 0.000 0.540 198 G N -0.945 107.863 108.800 0.014 0.000 2.938 198 G HA2 0.420 4.114 3.960 -0.443 0.000 0.258 198 G HA3 0.420 4.114 3.960 -0.443 0.000 0.258 198 G C -0.644 174.283 174.900 0.045 0.000 1.356 198 G CA -0.711 44.412 45.100 0.039 0.000 1.052 198 G HN 0.227 nan 8.290 nan 0.000 0.550 199 Y N -0.259 120.020 120.300 -0.035 0.000 2.712 199 Y HA 0.336 4.620 4.550 -0.443 0.000 0.333 199 Y C -0.095 175.782 175.900 -0.039 0.000 1.225 199 Y CA 0.418 58.495 58.100 -0.038 0.000 1.499 199 Y CB 0.503 38.934 38.460 -0.049 0.000 1.288 199 Y HN 0.153 nan 8.280 nan 0.000 0.575 200 V N 6.221 125.699 119.914 -0.727 0.000 2.588 200 V HA 0.562 4.416 4.120 -0.443 0.000 0.304 200 V C -0.234 175.494 176.094 -0.610 0.000 1.042 200 V CA -1.088 60.941 62.300 -0.453 0.000 0.877 200 V CB 1.329 32.998 31.823 -0.256 0.000 0.996 200 V HN 1.056 nan 8.190 nan 0.000 0.425 201 A N 4.135 126.794 122.820 -0.268 0.000 2.598 201 A HA 0.300 4.354 4.320 -0.443 0.000 0.239 201 A C 1.081 178.572 177.584 -0.156 0.000 1.032 201 A CA 0.598 52.558 52.037 -0.128 0.000 0.760 201 A CB -0.447 18.540 19.000 -0.022 0.000 0.946 201 A HN 1.195 nan 8.150 nan 0.000 0.512 202 S N 0.000 115.638 115.700 -0.103 0.000 2.498 202 S HA 0.000 4.204 4.470 -0.443 0.000 0.327 202 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 202 S CB 0.000 63.204 63.200 0.007 0.000 0.593 202 S HN 0.000 nan 8.310 nan 0.000 0.517