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 3hdu_1_B DATA FIRST_RESID 9 DATA SEQUENCE EVLFSAVNEI FEEKIPFNKI IGLKVRFISP EQVKLSFEXR DELIGNAIRR DATA SEQUENCE XLYGGVISSA IDXTAGLAAF XGFQEKXSGK PXEEKLAXIG RLSTXSLHVE DATA SEQUENCE YLRPGLGREF VCTGYNVRTG NKVAVIRTEL XNDQDELIAV GSVSYILV 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.596 176.600 -0.007 0.000 1.382 9 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 9 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 10 V N 0.753 120.668 119.914 0.001 0.000 2.515 10 V HA -0.027 4.093 4.120 -0.000 0.000 0.250 10 V C 2.553 178.661 176.094 0.023 0.000 1.058 10 V CA 2.357 64.663 62.300 0.010 0.000 1.064 10 V CB 0.051 31.883 31.823 0.014 0.000 0.675 10 V HN 0.601 nan 8.190 nan 0.000 0.461 11 L N 0.238 121.477 121.223 0.027 0.000 2.027 11 L HA -0.025 4.315 4.340 -0.000 0.000 0.206 11 L C 2.547 179.441 176.870 0.041 0.000 1.074 11 L CA 3.141 58.017 54.840 0.060 0.000 0.745 11 L CB -1.089 40.998 42.059 0.046 0.000 0.898 11 L HN 0.394 nan 8.230 nan 0.000 0.433 12 F N -1.110 118.838 119.950 -0.004 0.000 2.171 12 F HA -0.072 4.455 4.527 -0.000 0.000 0.300 12 F C 2.679 178.467 175.800 -0.019 0.000 1.090 12 F CA 2.155 60.136 58.000 -0.032 0.000 1.293 12 F CB -1.667 37.301 39.000 -0.054 0.000 1.013 12 F HN 0.438 nan 8.300 nan 0.000 0.486 13 S N 0.202 115.897 115.700 -0.007 0.000 2.368 13 S HA 0.124 4.594 4.470 -0.000 0.000 0.224 13 S C 2.425 177.027 174.600 0.004 0.000 1.029 13 S CA 1.817 60.015 58.200 -0.004 0.000 0.988 13 S CB -1.050 62.149 63.200 -0.002 0.000 0.838 13 S HN 1.180 nan 8.310 nan 0.000 0.462 14 A N 0.598 123.427 122.820 0.014 0.000 1.898 14 A HA 0.137 4.457 4.320 -0.000 0.000 0.216 14 A C 2.402 179.994 177.584 0.014 0.000 1.181 14 A CA 1.674 53.720 52.037 0.016 0.000 0.620 14 A CB -0.763 18.257 19.000 0.033 0.000 0.819 14 A HN 0.430 nan 8.150 nan 0.000 0.442 15 V N 0.892 120.816 119.914 0.016 0.000 2.358 15 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 15 V C 2.281 178.424 176.094 0.081 0.000 1.047 15 V CA 2.154 64.468 62.300 0.022 0.000 1.035 15 V CB -1.049 30.740 31.823 -0.055 0.000 0.658 15 V HN 0.538 nan 8.190 nan 0.000 0.452 16 N N 0.034 118.747 118.700 0.020 0.000 2.084 16 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 16 N C 1.849 177.389 175.510 0.050 0.000 1.030 16 N CA 1.245 54.310 53.050 0.025 0.000 0.849 16 N CB -0.346 38.135 38.487 -0.009 0.000 1.012 16 N HN 0.450 nan 8.380 nan 0.000 0.423 17 E N 0.715 120.932 120.200 0.029 0.000 2.049 17 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 17 E C 2.178 178.783 176.600 0.010 0.000 1.007 17 E CA 0.851 57.258 56.400 0.012 0.000 0.809 17 E CB -0.380 29.318 29.700 -0.002 0.000 0.749 17 E HN 0.419 nan 8.360 nan 0.000 0.450 18 I N -0.166 120.415 120.570 0.018 0.000 2.179 18 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 18 I C 2.257 178.310 176.117 -0.108 0.000 1.088 18 I CA 1.199 62.464 61.300 -0.059 0.000 1.357 18 I CB -0.254 37.690 38.000 -0.093 0.000 1.051 18 I HN -0.010 nan 8.210 nan 0.000 0.409 19 F N 0.605 120.512 119.950 -0.073 0.000 2.219 19 F HA -0.035 4.492 4.527 -0.000 0.000 0.294 19 F C 2.497 178.271 175.800 -0.042 0.000 1.086 19 F CA 1.001 58.969 58.000 -0.052 0.000 1.330 19 F CB -0.215 38.743 39.000 -0.070 0.000 1.047 19 F HN -0.020 nan 8.300 nan 0.000 0.495 20 E N -0.380 119.894 120.200 0.122 0.000 2.057 20 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 20 E C 2.161 178.772 176.600 0.018 0.000 0.969 20 E CA 1.134 57.562 56.400 0.046 0.000 0.812 20 E CB -0.135 29.574 29.700 0.016 0.000 0.777 20 E HN 0.157 nan 8.360 nan 0.000 0.455 21 E N 0.746 120.950 120.200 0.007 0.000 2.102 21 E HA 0.002 4.352 4.350 -0.000 0.000 0.190 21 E C 1.716 178.300 176.600 -0.027 0.000 0.971 21 E CA 0.562 56.956 56.400 -0.010 0.000 0.821 21 E CB -0.003 29.690 29.700 -0.012 0.000 0.777 21 E HN 0.107 nan 8.360 nan 0.000 0.460 22 K N 0.015 120.390 120.400 -0.041 0.000 2.426 22 K HA 0.232 4.552 4.320 -0.000 0.000 0.193 22 K C 0.706 177.251 176.600 -0.093 0.000 1.028 22 K CA 0.107 56.353 56.287 -0.069 0.000 1.047 22 K CB 0.033 32.485 32.500 -0.081 0.000 0.821 22 K HN 0.336 nan 8.250 nan 0.000 0.513 23 I N 3.348 123.873 120.570 -0.076 0.000 2.337 23 I HA 0.048 4.218 4.170 -0.000 0.000 0.291 23 I C -1.424 174.630 176.117 -0.105 0.000 1.046 23 I CA -1.642 59.608 61.300 -0.084 0.000 1.324 23 I CB 1.038 39.050 38.000 0.019 0.000 1.409 23 I HN -0.183 nan 8.210 nan 0.000 0.494 24 P HA -0.048 nan 4.420 nan 0.000 0.230 24 P C 1.160 178.347 177.300 -0.187 0.000 1.158 24 P CA 0.837 63.801 63.100 -0.226 0.000 0.769 24 P CB 0.050 31.575 31.700 -0.292 0.000 0.807 25 F N 0.217 120.170 119.950 0.005 0.000 2.365 25 F HA -0.109 4.418 4.527 -0.000 0.000 0.300 25 F C 2.584 178.398 175.800 0.024 0.000 1.090 25 F CA 0.992 59.003 58.000 0.019 0.000 1.408 25 F CB -2.220 36.802 39.000 0.037 0.000 1.060 25 F HN 0.020 nan 8.300 nan 0.000 0.534 26 N N 0.970 119.768 118.700 0.164 0.000 2.187 26 N HA -0.350 4.390 4.740 -0.000 0.000 0.194 26 N C 1.940 177.494 175.510 0.074 0.000 1.002 26 N CA 2.446 55.555 53.050 0.098 0.000 0.882 26 N CB -1.076 37.439 38.487 0.047 0.000 1.003 26 N HN 0.459 nan 8.380 nan 0.000 0.443 27 K N -0.444 119.996 120.400 0.067 0.000 2.211 27 K HA 0.287 4.607 4.320 -0.000 0.000 0.203 27 K C 2.064 178.701 176.600 0.061 0.000 1.050 27 K CA 1.542 57.859 56.287 0.051 0.000 0.945 27 K CB -0.350 32.172 32.500 0.037 0.000 0.732 27 K HN 0.630 nan 8.250 nan 0.000 0.451 28 I N -1.405 119.219 120.570 0.090 0.000 3.718 28 I HA 0.357 4.527 4.170 -0.000 0.000 0.297 28 I C -0.125 176.032 176.117 0.068 0.000 1.220 28 I CA -0.062 61.283 61.300 0.075 0.000 1.381 28 I CB 0.932 38.982 38.000 0.084 0.000 1.238 28 I HN 0.220 nan 8.210 nan 0.000 0.448 29 I N 0.838 121.467 120.570 0.098 0.000 2.468 29 I HA 0.405 4.575 4.170 -0.000 0.000 0.285 29 I C 0.185 176.370 176.117 0.113 0.000 1.039 29 I CA -0.809 60.551 61.300 0.100 0.000 1.074 29 I CB 1.407 39.480 38.000 0.122 0.000 1.228 29 I HN 0.043 nan 8.210 nan 0.000 0.436 30 G N 6.026 114.862 108.800 0.061 0.000 2.527 30 G HA2 0.562 4.522 3.960 -0.000 0.000 0.248 30 G HA3 0.562 4.522 3.960 -0.000 0.000 0.248 30 G C -1.027 173.866 174.900 -0.013 0.000 1.231 30 G CA -0.278 44.835 45.100 0.021 0.000 0.838 30 G HN 0.569 nan 8.290 nan 0.000 0.570 31 L N 0.387 121.564 121.223 -0.076 0.000 2.493 31 L HA 0.656 4.996 4.340 -0.000 0.000 0.265 31 L C -0.988 175.760 176.870 -0.204 0.000 0.954 31 L CA -0.838 53.853 54.840 -0.248 0.000 0.844 31 L CB 1.824 43.804 42.059 -0.132 0.000 1.302 31 L HN 0.506 nan 8.230 nan 0.000 0.405 32 K N 4.253 124.478 120.400 -0.292 0.000 2.482 32 K HA 0.487 4.807 4.320 -0.000 0.000 0.251 32 K C -1.347 175.127 176.600 -0.209 0.000 0.936 32 K CA -0.832 55.344 56.287 -0.186 0.000 0.791 32 K CB 2.858 35.275 32.500 -0.140 0.000 1.213 32 K HN 0.302 nan 8.250 nan 0.000 0.428 33 V N 4.879 124.700 119.914 -0.155 0.000 2.387 33 V HA 0.093 4.213 4.120 -0.000 0.000 0.260 33 V C 1.131 177.164 176.094 -0.102 0.000 1.054 33 V CA -0.198 62.004 62.300 -0.164 0.000 0.967 33 V CB 0.514 32.224 31.823 -0.187 0.000 1.036 33 V HN 0.656 nan 8.190 nan 0.000 0.481 34 R N 3.080 123.539 120.500 -0.069 0.000 2.112 34 R HA 0.231 4.571 4.340 -0.000 0.000 0.216 34 R C 0.064 176.428 176.300 0.107 0.000 1.080 34 R CA 0.789 56.892 56.100 0.004 0.000 0.996 34 R CB 0.130 30.434 30.300 0.007 0.000 0.902 34 R HN 0.561 nan 8.270 nan 0.000 0.449 35 F N 0.509 120.400 119.950 -0.099 0.000 2.628 35 F HA 0.509 5.036 4.527 -0.000 0.000 0.309 35 F C -1.462 174.277 175.800 -0.103 0.000 1.108 35 F CA -1.467 56.481 58.000 -0.087 0.000 0.971 35 F CB 1.515 40.469 39.000 -0.077 0.000 1.279 35 F HN -0.085 nan 8.300 nan 0.000 0.441 36 I N 2.415 122.460 120.570 -0.876 0.000 2.656 36 I HA 0.887 5.057 4.170 -0.000 0.000 0.292 36 I C -1.260 174.368 176.117 -0.816 0.000 1.144 36 I CA -0.589 60.337 61.300 -0.622 0.000 1.038 36 I CB 2.020 39.821 38.000 -0.332 0.000 1.244 36 I HN 0.656 nan 8.210 nan 0.000 0.420 37 S N 2.976 118.415 115.700 -0.435 0.000 2.587 37 S HA 0.609 5.079 4.470 -0.000 0.000 0.269 37 S C -2.656 171.872 174.600 -0.120 0.000 1.154 37 S CA -0.915 57.134 58.200 -0.253 0.000 0.824 37 S CB 1.578 64.705 63.200 -0.121 0.000 1.118 37 S HN 0.510 nan 8.310 nan 0.000 0.462 38 P HA 0.021 nan 4.420 nan 0.000 0.220 38 P C 0.887 178.155 177.300 -0.053 0.000 1.148 38 P CA 1.129 64.178 63.100 -0.086 0.000 0.803 38 P CB 0.119 31.774 31.700 -0.075 0.000 0.782 39 E N -1.214 118.985 120.200 -0.001 0.000 2.307 39 E HA 0.063 4.413 4.350 -0.000 0.000 0.195 39 E C 0.869 177.512 176.600 0.072 0.000 0.975 39 E CA 0.444 56.868 56.400 0.039 0.000 0.878 39 E CB 0.387 30.129 29.700 0.070 0.000 0.845 39 E HN 0.347 nan 8.360 nan 0.000 0.488 40 Q N 0.592 120.444 119.800 0.087 0.000 2.315 40 Q HA 0.421 4.761 4.340 -0.000 0.000 0.273 40 Q C -1.445 174.617 176.000 0.103 0.000 1.053 40 Q CA -0.615 55.232 55.803 0.073 0.000 0.817 40 Q CB 2.461 31.278 28.738 0.132 0.000 1.326 40 Q HN -0.021 nan 8.270 nan 0.000 0.423 41 V N -0.133 119.781 119.914 0.000 0.000 2.876 41 V HA 0.786 4.906 4.120 -0.000 0.000 0.312 41 V C -1.412 174.682 176.094 -0.000 0.000 1.085 41 V CA -0.832 61.473 62.300 0.009 0.000 0.945 41 V CB 2.046 33.820 31.823 -0.082 0.000 1.017 41 V HN 0.807 nan 8.190 nan 0.000 0.428 42 K N 3.279 123.706 120.400 0.044 0.000 2.541 42 K HA 0.722 5.042 4.320 -0.000 0.000 0.250 42 K C -1.884 174.700 176.600 -0.026 0.000 0.950 42 K CA -0.679 55.620 56.287 0.019 0.000 0.805 42 K CB 1.932 34.462 32.500 0.050 0.000 1.166 42 K HN 0.891 nan 8.250 nan 0.000 0.430 43 L N 2.749 123.955 121.223 -0.029 0.000 2.346 43 L HA 0.492 4.832 4.340 -0.000 0.000 0.274 43 L C -0.238 176.522 176.870 -0.183 0.000 1.007 43 L CA -0.932 53.799 54.840 -0.182 0.000 0.818 43 L CB 2.122 44.024 42.059 -0.261 0.000 1.284 43 L HN 0.708 nan 8.230 nan 0.000 0.424 44 S N 1.158 116.652 115.700 -0.345 0.000 2.472 44 S HA 0.779 5.249 4.470 -0.000 0.000 0.303 44 S C -0.928 173.358 174.600 -0.523 0.000 1.099 44 S CA -0.621 57.437 58.200 -0.237 0.000 1.077 44 S CB 1.241 64.363 63.200 -0.130 0.000 1.031 44 S HN 0.289 nan 8.310 nan 0.000 0.487 45 F N 0.810 120.573 119.950 -0.312 0.000 2.546 45 F HA 0.709 5.236 4.527 -0.000 0.000 0.320 45 F C 0.521 175.984 175.800 -0.562 0.000 1.076 45 F CA -0.695 57.010 58.000 -0.491 0.000 0.928 45 F CB 1.985 40.484 39.000 -0.835 0.000 1.189 45 F HN 0.834 nan 8.300 nan 0.000 0.465 49 D N 1.397 121.821 120.400 0.041 0.000 2.453 49 D HA 0.184 4.824 4.640 -0.000 0.000 0.238 49 D C 0.211 176.545 176.300 0.057 0.000 1.088 49 D CA -0.155 53.870 54.000 0.042 0.000 0.854 49 D CB 1.461 42.278 40.800 0.028 0.000 1.076 49 D HN 0.041 nan 8.370 nan 0.000 0.533 50 E N 2.845 123.103 120.200 0.096 0.000 2.478 50 E HA 0.059 4.409 4.350 -0.000 0.000 0.198 50 E C 0.649 177.376 176.600 0.211 0.000 1.046 50 E CA 0.157 56.664 56.400 0.177 0.000 0.870 50 E CB 0.002 29.805 29.700 0.172 0.000 0.818 50 E HN 0.558 nan 8.360 nan 0.000 0.527 51 L N -0.001 121.296 121.223 0.124 0.000 3.898 51 L HA -0.226 4.114 4.340 -0.000 0.000 0.407 51 L C -0.448 176.492 176.870 0.115 0.000 1.207 51 L CA -0.227 54.680 54.840 0.113 0.000 0.931 51 L CB -1.931 40.201 42.059 0.121 0.000 2.014 51 L HN 0.126 nan 8.230 nan 0.000 0.858 52 I N 0.814 121.439 120.570 0.093 0.000 2.648 52 I HA 0.342 4.512 4.170 -0.000 0.000 0.284 52 I C 1.659 177.804 176.117 0.048 0.000 1.153 52 I CA 1.720 63.059 61.300 0.066 0.000 1.426 52 I CB 0.941 38.972 38.000 0.053 0.000 1.381 52 I HN 0.356 nan 8.210 nan 0.000 0.571 53 G N 3.876 112.698 108.800 0.037 0.000 2.199 53 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.254 53 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.254 53 G C 0.518 175.434 174.900 0.027 0.000 0.982 53 G CA -0.077 45.039 45.100 0.027 0.000 0.632 53 G HN 0.672 nan 8.290 nan 0.000 0.529 54 N N 1.031 119.753 118.700 0.036 0.000 2.513 54 N HA 0.447 5.187 4.740 -0.000 0.000 0.268 54 N C 1.613 177.138 175.510 0.026 0.000 1.180 54 N CA 0.665 53.735 53.050 0.033 0.000 0.948 54 N CB 1.167 39.679 38.487 0.043 0.000 1.083 54 N HN 0.473 nan 8.380 nan 0.000 0.455 55 A N 3.909 126.739 122.820 0.017 0.000 2.070 55 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 55 A C 1.506 179.095 177.584 0.008 0.000 1.159 55 A CA 1.085 53.128 52.037 0.010 0.000 0.656 55 A CB -0.464 18.540 19.000 0.005 0.000 0.800 55 A HN 0.794 nan 8.150 nan 0.000 0.453 56 I N -4.726 115.852 120.570 0.013 0.000 3.061 56 I HA 0.392 4.562 4.170 -0.000 0.000 0.341 56 I C 1.041 177.177 176.117 0.031 0.000 1.457 56 I CA -0.491 60.815 61.300 0.010 0.000 0.921 56 I CB 0.295 38.295 38.000 -0.000 0.000 1.845 56 I HN 0.122 nan 8.210 nan 0.000 0.535 57 R N 1.997 122.529 120.500 0.052 0.000 2.080 57 R HA 0.010 4.350 4.340 -0.000 0.000 0.236 57 R C 1.254 177.651 176.300 0.163 0.000 1.137 57 R CA 1.137 57.309 56.100 0.120 0.000 0.943 57 R CB 0.122 30.485 30.300 0.106 0.000 0.846 57 R HN 0.485 nan 8.270 nan 0.000 0.431 61 Y N 1.523 121.784 120.300 -0.065 0.000 2.333 61 Y HA -0.110 4.440 4.550 -0.000 0.000 0.290 61 Y C 2.351 178.192 175.900 -0.099 0.000 1.144 61 Y CA 2.073 60.125 58.100 -0.079 0.000 1.228 61 Y CB -0.344 38.068 38.460 -0.080 0.000 0.985 61 Y HN 0.231 nan 8.280 nan 0.000 0.542 62 G N -0.687 108.113 108.800 0.001 0.000 2.421 62 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 62 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 62 G C 2.032 176.949 174.900 0.028 0.000 1.171 62 G CA 0.920 45.962 45.100 -0.097 0.000 0.775 62 G HN 0.505 nan 8.290 nan 0.000 0.543 63 G N 0.210 108.995 108.800 -0.024 0.000 2.408 63 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.217 63 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.217 63 G C 1.773 176.634 174.900 -0.064 0.000 1.150 63 G CA 1.133 46.215 45.100 -0.032 0.000 0.776 63 G HN 0.323 nan 8.290 nan 0.000 0.542 64 V N 1.114 120.966 119.914 -0.102 0.000 2.343 64 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 64 V C 2.767 178.769 176.094 -0.153 0.000 1.051 64 V CA 1.487 63.704 62.300 -0.139 0.000 1.036 64 V CB -0.358 31.352 31.823 -0.189 0.000 0.654 64 V HN 0.387 nan 8.190 nan 0.000 0.451 65 I N 0.935 121.418 120.570 -0.146 0.000 2.226 65 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 65 I C 2.719 178.767 176.117 -0.115 0.000 1.100 65 I CA 1.784 62.969 61.300 -0.191 0.000 1.374 65 I CB -0.459 37.511 38.000 -0.050 0.000 1.057 65 I HN 0.493 nan 8.210 nan 0.000 0.413 66 S N -0.150 115.543 115.700 -0.011 0.000 2.368 66 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 66 S C 2.105 176.691 174.600 -0.024 0.000 1.030 66 S CA 1.551 59.749 58.200 -0.003 0.000 0.999 66 S CB -0.562 62.675 63.200 0.061 0.000 0.844 66 S HN 0.333 nan 8.310 nan 0.000 0.459 67 S N 2.372 118.040 115.700 -0.053 0.000 2.368 67 S HA 0.123 4.593 4.470 -0.000 0.000 0.224 67 S C 2.371 176.944 174.600 -0.045 0.000 1.029 67 S CA 1.011 59.179 58.200 -0.052 0.000 0.988 67 S CB -0.895 62.231 63.200 -0.123 0.000 0.838 67 S HN 0.796 nan 8.310 nan 0.000 0.462 68 A N 1.559 124.269 122.820 -0.182 0.000 1.877 68 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 68 A C 2.081 179.619 177.584 -0.077 0.000 1.186 68 A CA 1.281 53.071 52.037 -0.413 0.000 0.620 68 A CB -0.759 17.749 19.000 -0.821 0.000 0.822 68 A HN 0.472 nan 8.150 nan 0.000 0.443 69 I N -0.223 120.319 120.570 -0.047 0.000 2.179 69 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 69 I C 1.428 177.623 176.117 0.129 0.000 1.088 69 I CA 1.004 62.328 61.300 0.040 0.000 1.357 69 I CB -0.507 37.483 38.000 -0.016 0.000 1.051 69 I HN 0.384 nan 8.210 nan 0.000 0.409 73 A N 1.397 124.309 122.820 0.152 0.000 1.972 73 A HA 0.332 4.652 4.320 -0.000 0.000 0.219 73 A C 2.316 179.839 177.584 -0.101 0.000 1.169 73 A CA 2.254 54.374 52.037 0.138 0.000 0.635 73 A CB -1.225 17.961 19.000 0.310 0.000 0.810 73 A HN 0.566 nan 8.150 nan 0.000 0.446 74 G N -0.361 108.292 108.800 -0.244 0.000 2.408 74 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.217 74 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.217 74 G C 1.447 176.239 174.900 -0.180 0.000 1.150 74 G CA 1.115 45.770 45.100 -0.741 0.000 0.776 74 G HN 0.449 nan 8.290 nan 0.000 0.542 75 L N 1.273 122.501 121.223 0.009 0.000 2.093 75 L HA 0.255 4.595 4.340 -0.000 0.000 0.208 75 L C 3.012 179.876 176.870 -0.010 0.000 1.085 75 L CA 1.892 56.699 54.840 -0.056 0.000 0.755 75 L CB -0.650 41.155 42.059 -0.423 0.000 0.904 75 L HN 0.222 nan 8.230 nan 0.000 0.435 76 A N -0.494 122.298 122.820 -0.047 0.000 1.902 76 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 76 A C 2.460 180.011 177.584 -0.055 0.000 1.181 76 A CA 1.729 53.739 52.037 -0.044 0.000 0.623 76 A CB -1.146 17.836 19.000 -0.029 0.000 0.818 76 A HN 0.532 nan 8.150 nan 0.000 0.443 77 A N -0.605 122.173 122.820 -0.071 0.000 1.883 77 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 77 A C 1.251 178.884 177.584 0.080 0.000 1.186 77 A CA 1.091 53.091 52.037 -0.062 0.000 0.624 77 A CB -0.760 18.226 19.000 -0.025 0.000 0.822 77 A HN 0.657 nan 8.150 nan 0.000 0.444 81 F N 2.576 122.448 119.950 -0.129 0.000 2.146 81 F HA 0.017 4.544 4.527 -0.000 0.000 0.298 81 F C 2.993 178.685 175.800 -0.179 0.000 1.096 81 F CA 1.980 59.911 58.000 -0.114 0.000 1.275 81 F CB -0.377 38.589 39.000 -0.057 0.000 1.008 81 F HN 0.350 nan 8.300 nan 0.000 0.480 82 Q N 0.545 120.242 119.800 -0.170 0.000 2.170 82 Q HA -0.213 4.126 4.340 -0.000 0.000 0.203 82 Q C 1.704 177.607 176.000 -0.161 0.000 0.976 82 Q CA 1.826 57.469 55.803 -0.266 0.000 0.858 82 Q CB -0.753 27.602 28.738 -0.637 0.000 0.907 82 Q HN 0.351 nan 8.270 nan 0.000 0.433 83 E N 1.158 121.265 120.200 -0.154 0.000 2.085 83 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 83 E C 0.024 176.591 176.600 -0.056 0.000 0.994 83 E CA 1.034 57.373 56.400 -0.102 0.000 0.801 83 E CB 0.079 29.716 29.700 -0.104 0.000 0.743 83 E HN 0.470 nan 8.360 nan 0.000 0.453 87 G N 2.916 111.713 108.800 -0.004 0.000 3.181 87 G HA2 0.312 4.272 3.960 -0.000 0.000 0.219 87 G HA3 0.312 4.272 3.960 -0.000 0.000 0.219 87 G C 0.149 175.049 174.900 0.001 0.000 1.182 87 G CA -0.110 44.989 45.100 -0.002 0.000 0.791 87 G HN 0.302 nan 8.290 nan 0.000 0.537 88 K N 1.187 121.588 120.400 0.001 0.000 2.118 88 K HA 0.386 4.706 4.320 -0.000 0.000 0.264 88 K C -2.086 174.518 176.600 0.008 0.000 1.000 88 K CA -1.677 54.613 56.287 0.006 0.000 0.929 88 K CB 1.013 33.518 32.500 0.008 0.000 1.021 88 K HN -0.011 nan 8.250 nan 0.000 0.463 92 E N 1.589 121.813 120.200 0.040 0.000 2.106 92 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 92 E C 1.396 178.036 176.600 0.066 0.000 0.984 92 E CA 0.979 57.404 56.400 0.041 0.000 0.806 92 E CB 0.048 29.764 29.700 0.027 0.000 0.750 92 E HN 0.106 nan 8.360 nan 0.000 0.458 93 K N 0.415 120.865 120.400 0.084 0.000 2.026 93 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 93 K C 2.025 178.786 176.600 0.268 0.000 1.048 93 K CA 0.918 57.288 56.287 0.138 0.000 0.929 93 K CB -0.080 32.485 32.500 0.108 0.000 0.713 93 K HN -0.010 nan 8.250 nan 0.000 0.439 94 L N 1.099 122.442 121.223 0.200 0.000 2.083 94 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 94 L C 1.334 178.259 176.870 0.092 0.000 1.083 94 L CA 1.157 56.086 54.840 0.148 0.000 0.752 94 L CB -1.046 41.057 42.059 0.074 0.000 0.899 94 L HN 0.107 nan 8.230 nan 0.000 0.433 98 G N 1.153 109.965 108.800 0.020 0.000 2.471 98 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.219 98 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.219 98 G C 1.345 176.260 174.900 0.024 0.000 1.125 98 G CA 0.469 45.574 45.100 0.007 0.000 0.775 98 G HN 0.294 nan 8.290 nan 0.000 0.548 99 R N -0.671 119.846 120.500 0.029 0.000 2.276 99 R HA 0.251 4.591 4.340 -0.000 0.000 0.196 99 R C 0.329 176.655 176.300 0.043 0.000 0.961 99 R CA -0.328 55.782 56.100 0.016 0.000 1.024 99 R CB -0.019 30.270 30.300 -0.020 0.000 0.940 99 R HN 0.269 nan 8.270 nan 0.000 0.480 100 L N 1.457 122.739 121.223 0.097 0.000 2.462 100 L HA 0.039 4.379 4.340 -0.000 0.000 0.272 100 L C 0.279 177.323 176.870 0.290 0.000 1.166 100 L CA 0.343 55.314 54.840 0.219 0.000 0.880 100 L CB 0.896 43.106 42.059 0.252 0.000 1.142 100 L HN -0.033 nan 8.230 nan 0.000 0.473 101 S N 1.789 117.670 115.700 0.302 0.000 2.547 101 S HA 0.494 4.964 4.470 -0.000 0.000 0.281 101 S C -0.185 174.347 174.600 -0.113 0.000 1.118 101 S CA -0.662 57.617 58.200 0.133 0.000 0.947 101 S CB 1.586 64.820 63.200 0.056 0.000 1.053 101 S HN 0.603 nan 8.310 nan 0.000 0.482 105 L N 5.663 126.923 121.223 0.062 0.000 2.406 105 L HA 0.612 4.952 4.340 -0.000 0.000 0.270 105 L C -1.318 175.701 176.870 0.248 0.000 0.982 105 L CA 0.040 54.934 54.840 0.092 0.000 0.843 105 L CB 1.268 43.355 42.059 0.046 0.000 1.225 105 L HN 0.883 nan 8.230 nan 0.000 0.412 106 H N 4.648 123.714 119.070 -0.007 0.000 2.638 106 H HA 0.626 5.182 4.556 -0.000 0.000 0.317 106 H C -1.173 174.131 175.328 -0.039 0.000 1.006 106 H CA -0.897 55.144 56.048 -0.011 0.000 1.222 106 H CB 1.911 31.670 29.762 -0.004 0.000 1.419 106 H HN 0.353 nan 8.280 nan 0.000 0.489 107 V N 3.993 123.912 119.914 0.008 0.000 2.487 107 V HA 0.142 4.262 4.120 -0.000 0.000 0.298 107 V C -0.026 175.952 176.094 -0.192 0.000 1.028 107 V CA -0.778 61.428 62.300 -0.156 0.000 0.860 107 V CB 2.135 33.778 31.823 -0.300 0.000 0.991 107 V HN 0.720 nan 8.190 nan 0.000 0.427 108 E N 3.192 123.265 120.200 -0.211 0.000 2.145 108 E HA 0.420 4.769 4.350 -0.000 0.000 0.270 108 E C -1.651 174.835 176.600 -0.190 0.000 0.906 108 E CA -0.485 55.854 56.400 -0.101 0.000 0.761 108 E CB 1.838 31.520 29.700 -0.030 0.000 1.116 108 E HN 0.579 nan 8.360 nan 0.000 0.408 109 Y N 2.895 123.182 120.300 -0.022 0.000 2.326 109 Y HA 0.116 4.666 4.550 -0.000 0.000 0.337 109 Y C 1.175 177.059 175.900 -0.026 0.000 1.023 109 Y CA -0.451 57.631 58.100 -0.030 0.000 1.143 109 Y CB 0.881 39.317 38.460 -0.039 0.000 1.183 109 Y HN 0.421 nan 8.280 nan 0.000 0.485 110 L N 2.830 124.109 121.223 0.094 0.000 2.298 110 L HA 0.209 4.549 4.340 -0.000 0.000 0.209 110 L C 0.778 177.674 176.870 0.044 0.000 1.084 110 L CA 0.719 55.589 54.840 0.051 0.000 0.816 110 L CB -0.203 41.870 42.059 0.023 0.000 0.967 110 L HN 0.635 nan 8.230 nan 0.000 0.460 111 R N -1.913 118.618 120.500 0.051 0.000 2.747 111 R HA 0.541 4.881 4.340 -0.000 0.000 0.272 111 R C -2.922 173.382 176.300 0.007 0.000 1.032 111 R CA -1.542 54.568 56.100 0.017 0.000 0.896 111 R CB 0.085 30.386 30.300 0.001 0.000 1.253 111 R HN -0.340 nan 8.270 nan 0.000 0.461 112 P HA 0.157 nan 4.420 nan 0.000 0.272 112 P C 0.233 177.461 177.300 -0.119 0.000 1.223 112 P CA -0.072 62.976 63.100 -0.087 0.000 0.784 112 P CB 1.035 32.666 31.700 -0.116 0.000 0.923 113 G N 1.892 110.582 108.800 -0.182 0.000 2.547 113 G HA2 0.008 3.968 3.960 -0.000 0.000 0.214 113 G HA3 0.008 3.968 3.960 -0.000 0.000 0.214 113 G C 1.141 175.809 174.900 -0.387 0.000 1.254 113 G CA 1.052 46.015 45.100 -0.227 0.000 0.817 113 G HN 0.800 nan 8.290 nan 0.000 0.551 114 L N -0.097 120.559 121.223 -0.946 0.000 3.948 114 L HA 0.108 4.448 4.340 -0.000 0.000 0.453 114 L C 0.938 177.639 176.870 -0.281 0.000 1.137 114 L CA 1.538 55.906 54.840 -0.788 0.000 0.881 114 L CB -2.125 39.688 42.059 -0.408 0.000 1.797 114 L HN 1.320 nan 8.230 nan 0.000 0.957 115 G N -3.876 104.889 108.800 -0.059 0.000 2.498 115 G HA2 0.824 4.784 3.960 -0.000 0.000 0.312 115 G HA3 0.824 4.784 3.960 -0.000 0.000 0.312 115 G C 0.565 175.658 174.900 0.321 0.000 1.230 115 G CA 0.544 45.740 45.100 0.160 0.000 0.968 115 G HN 1.691 nan 8.290 nan 0.000 0.481 116 R N -0.166 120.465 120.500 0.219 0.000 2.057 116 R HA 0.237 4.577 4.340 -0.000 0.000 0.229 116 R C 1.091 177.490 176.300 0.165 0.000 1.136 116 R CA 1.897 58.108 56.100 0.185 0.000 0.952 116 R CB -0.805 29.561 30.300 0.110 0.000 0.848 116 R HN 0.740 nan 8.270 nan 0.000 0.430 117 E N -0.750 119.537 120.200 0.145 0.000 2.248 117 E HA 0.592 4.942 4.350 -0.000 0.000 0.267 117 E C -1.192 175.510 176.600 0.170 0.000 0.877 117 E CA -1.004 55.420 56.400 0.041 0.000 0.759 117 E CB 1.423 31.127 29.700 0.006 0.000 1.182 117 E HN 0.409 nan 8.360 nan 0.000 0.418 118 F N 1.628 121.680 119.950 0.169 0.000 2.599 118 F HA 0.733 5.260 4.527 -0.000 0.000 0.311 118 F C -1.621 174.315 175.800 0.226 0.000 1.076 118 F CA -1.270 56.828 58.000 0.163 0.000 0.937 118 F CB 1.201 40.285 39.000 0.141 0.000 1.282 118 F HN 0.231 nan 8.300 nan 0.000 0.460 119 V N 1.739 121.883 119.914 0.385 0.000 2.680 119 V HA 0.712 4.832 4.120 -0.000 0.000 0.309 119 V C -1.431 174.859 176.094 0.327 0.000 1.052 119 V CA -0.764 61.714 62.300 0.297 0.000 0.908 119 V CB 1.692 33.604 31.823 0.148 0.000 1.001 119 V HN 1.199 nan 8.190 nan 0.000 0.431 120 C N 5.055 124.557 119.300 0.336 0.000 2.396 120 C HA 0.799 5.259 4.460 -0.000 0.000 0.321 120 C C 0.095 175.168 174.990 0.139 0.000 1.233 120 C CA -0.120 59.055 59.018 0.261 0.000 1.440 120 C CB 0.865 28.821 27.740 0.360 0.000 2.110 120 C HN 1.005 nan 8.230 nan 0.000 0.473 121 T N 4.349 118.930 114.554 0.045 0.000 2.794 121 T HA 0.641 4.991 4.350 -0.000 0.000 0.280 121 T C 0.207 174.793 174.700 -0.190 0.000 0.987 121 T CA -0.178 61.848 62.100 -0.124 0.000 0.993 121 T CB 1.480 70.217 68.868 -0.218 0.000 0.939 121 T HN 1.002 nan 8.240 nan 0.000 0.449 122 G N 2.204 110.860 108.800 -0.240 0.000 2.422 122 G HA2 0.576 4.536 3.960 -0.000 0.000 0.317 122 G HA3 0.576 4.536 3.960 -0.000 0.000 0.317 122 G C -1.377 173.364 174.900 -0.265 0.000 1.210 122 G CA -0.487 44.525 45.100 -0.146 0.000 0.930 122 G HN 0.632 nan 8.290 nan 0.000 0.468 123 Y N 1.766 122.090 120.300 0.040 0.000 2.331 123 Y HA 0.307 4.857 4.550 -0.000 0.000 0.338 123 Y C 0.579 176.486 175.900 0.011 0.000 0.976 123 Y CA -1.139 56.977 58.100 0.026 0.000 1.137 123 Y CB 1.606 40.077 38.460 0.018 0.000 1.172 123 Y HN 0.416 nan 8.280 nan 0.000 0.478 124 N N 2.952 121.726 118.700 0.123 0.000 2.401 124 N HA 0.075 4.815 4.740 -0.000 0.000 0.255 124 N C 0.555 176.094 175.510 0.049 0.000 1.110 124 N CA 0.271 53.348 53.050 0.045 0.000 0.949 124 N CB 1.258 39.732 38.487 -0.022 0.000 1.110 124 N HN 0.559 nan 8.380 nan 0.000 0.490 125 V N 3.301 123.239 119.914 0.039 0.000 2.273 125 V HA 0.037 4.157 4.120 -0.000 0.000 0.242 125 V C 1.290 177.381 176.094 -0.005 0.000 1.035 125 V CA 1.843 64.156 62.300 0.021 0.000 1.013 125 V CB -0.599 31.235 31.823 0.018 0.000 0.652 125 V HN 0.825 nan 8.190 nan 0.000 0.452 126 R N -0.836 119.651 120.500 -0.021 0.000 2.535 126 R HA 0.636 4.975 4.340 -0.000 0.000 0.274 126 R C -0.711 175.547 176.300 -0.070 0.000 1.090 126 R CA -0.200 55.878 56.100 -0.036 0.000 0.930 126 R CB 0.636 30.924 30.300 -0.020 0.000 1.223 126 R HN 0.167 nan 8.270 nan 0.000 0.441 127 T N 1.865 116.356 114.554 -0.105 0.000 2.842 127 T HA 0.585 4.935 4.350 -0.000 0.000 0.308 127 T C 0.815 175.461 174.700 -0.089 0.000 1.041 127 T CA 0.196 62.184 62.100 -0.186 0.000 0.964 127 T CB 1.377 70.053 68.868 -0.320 0.000 0.972 127 T HN 0.994 nan 8.240 nan 0.000 0.460 128 G N 2.271 111.056 108.800 -0.025 0.000 2.624 128 G HA2 0.131 4.091 3.960 -0.000 0.000 0.217 128 G HA3 0.131 4.091 3.960 -0.000 0.000 0.217 128 G C 1.167 176.129 174.900 0.103 0.000 1.506 128 G CA -0.200 44.922 45.100 0.037 0.000 1.072 128 G HN 0.557 nan 8.290 nan 0.000 0.568 129 N N -0.812 117.961 118.700 0.121 0.000 2.092 129 N HA -0.036 4.704 4.740 -0.000 0.000 0.189 129 N C 1.861 177.520 175.510 0.249 0.000 1.040 129 N CA 1.248 54.388 53.050 0.150 0.000 0.845 129 N CB 0.084 38.624 38.487 0.088 0.000 1.017 129 N HN 0.213 nan 8.380 nan 0.000 0.426 130 K N -0.608 119.917 120.400 0.209 0.000 2.370 130 K HA 0.269 4.589 4.320 -0.000 0.000 0.194 130 K C -0.376 176.423 176.600 0.332 0.000 1.070 130 K CA 0.100 56.503 56.287 0.194 0.000 0.998 130 K CB 1.046 33.598 32.500 0.087 0.000 0.911 130 K HN 0.041 nan 8.250 nan 0.000 0.533 131 V N 1.459 121.557 119.914 0.307 0.000 2.513 131 V HA 0.564 4.684 4.120 -0.000 0.000 0.299 131 V C -0.576 175.629 176.094 0.186 0.000 1.035 131 V CA -1.213 61.251 62.300 0.272 0.000 0.889 131 V CB 1.561 33.464 31.823 0.133 0.000 0.988 131 V HN 0.114 nan 8.190 nan 0.000 0.440 132 A N 4.508 127.424 122.820 0.160 0.000 2.310 132 A HA 0.757 5.077 4.320 -0.000 0.000 0.304 132 A C -0.713 176.899 177.584 0.047 0.000 1.231 132 A CA -0.474 51.513 52.037 -0.082 0.000 0.799 132 A CB 1.060 19.845 19.000 -0.358 0.000 1.162 132 A HN 0.646 nan 8.150 nan 0.000 0.486 133 V N 3.927 123.849 119.914 0.013 0.000 2.432 133 V HA 0.367 4.487 4.120 -0.000 0.000 0.275 133 V C -0.402 175.718 176.094 0.042 0.000 1.043 133 V CA 0.010 62.332 62.300 0.036 0.000 0.925 133 V CB 0.713 32.543 31.823 0.013 0.000 0.985 133 V HN 0.697 nan 8.190 nan 0.000 0.466 134 I N 4.382 124.999 120.570 0.079 0.000 2.509 134 I HA 0.707 4.877 4.170 -0.000 0.000 0.293 134 I C 0.425 176.602 176.117 0.100 0.000 1.020 134 I CA -0.308 61.048 61.300 0.093 0.000 1.088 134 I CB 1.839 39.907 38.000 0.114 0.000 1.267 134 I HN 0.667 nan 8.210 nan 0.000 0.430 135 R N 2.751 123.326 120.500 0.124 0.000 2.294 135 R HA 0.840 5.180 4.340 -0.000 0.000 0.319 135 R C -0.137 176.282 176.300 0.197 0.000 0.984 135 R CA -0.472 55.708 56.100 0.133 0.000 0.861 135 R CB 0.666 31.032 30.300 0.110 0.000 1.104 135 R HN 0.776 nan 8.270 nan 0.000 0.451 136 T N -1.225 113.416 114.554 0.145 0.000 2.932 136 T HA 0.704 5.054 4.350 -0.000 0.000 0.289 136 T C -0.485 174.294 174.700 0.131 0.000 1.039 136 T CA -0.768 61.414 62.100 0.137 0.000 1.024 136 T CB 1.588 70.509 68.868 0.089 0.000 1.090 136 T HN 0.598 nan 8.240 nan 0.000 0.496 137 E N 1.313 121.596 120.200 0.138 0.000 2.265 137 E HA 0.489 4.839 4.350 -0.000 0.000 0.262 137 E C -1.091 175.566 176.600 0.093 0.000 0.889 137 E CA -0.600 55.870 56.400 0.117 0.000 0.789 137 E CB 2.548 32.357 29.700 0.182 0.000 1.221 137 E HN 0.560 nan 8.360 nan 0.000 0.414 141 D N -0.203 120.272 120.400 0.125 0.000 2.182 141 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 141 D C 0.608 176.945 176.300 0.062 0.000 0.986 141 D CA 1.548 55.599 54.000 0.086 0.000 0.847 141 D CB -0.015 40.829 40.800 0.074 0.000 0.942 141 D HN 0.565 nan 8.370 nan 0.000 0.467 142 Q N 0.158 119.992 119.800 0.058 0.000 2.322 142 Q HA 0.037 4.377 4.340 -0.000 0.000 0.203 142 Q C -0.277 175.747 176.000 0.039 0.000 0.923 142 Q CA -0.033 55.795 55.803 0.041 0.000 0.949 142 Q CB 0.456 29.215 28.738 0.034 0.000 1.039 142 Q HN 0.045 nan 8.270 nan 0.000 0.496 143 D N 1.295 121.724 120.400 0.049 0.000 2.870 143 D HA -0.164 4.476 4.640 -0.000 0.000 0.228 143 D C -1.139 175.186 176.300 0.042 0.000 1.147 143 D CA 0.750 54.777 54.000 0.046 0.000 0.757 143 D CB -0.571 40.249 40.800 0.034 0.000 1.091 143 D HN 0.399 nan 8.370 nan 0.000 0.429 144 E N 0.065 120.291 120.200 0.044 0.000 2.156 144 E HA 0.342 4.692 4.350 -0.000 0.000 0.279 144 E C -0.144 176.479 176.600 0.038 0.000 0.965 144 E CA -1.217 55.204 56.400 0.035 0.000 0.789 144 E CB 1.458 31.175 29.700 0.028 0.000 1.098 144 E HN 0.159 nan 8.360 nan 0.000 0.397 145 L N 5.556 126.798 121.223 0.032 0.000 2.530 145 L HA 0.045 4.385 4.340 -0.000 0.000 0.273 145 L C 0.577 177.457 176.870 0.018 0.000 1.141 145 L CA 0.742 55.600 54.840 0.029 0.000 0.905 145 L CB 0.035 42.108 42.059 0.024 0.000 1.202 145 L HN 0.670 nan 8.230 nan 0.000 0.473 146 I N 2.304 122.881 120.570 0.012 0.000 3.526 146 I HA 0.576 4.746 4.170 -0.000 0.000 0.294 146 I C 0.622 176.732 176.117 -0.011 0.000 1.229 146 I CA 0.314 61.617 61.300 0.004 0.000 1.408 146 I CB 0.149 38.146 38.000 -0.005 0.000 1.127 146 I HN 0.604 nan 8.210 nan 0.000 0.439 147 A N 1.283 124.069 122.820 -0.057 0.000 2.589 147 A HA 0.695 5.015 4.320 -0.000 0.000 0.296 147 A C -0.850 176.665 177.584 -0.115 0.000 1.062 147 A CA -0.243 51.703 52.037 -0.152 0.000 0.686 147 A CB 1.667 20.465 19.000 -0.338 0.000 1.282 147 A HN 0.353 nan 8.150 nan 0.000 0.404 148 V N -0.988 118.850 119.914 -0.127 0.000 2.864 148 V HA 1.043 5.163 4.120 -0.000 0.000 0.314 148 V C 0.060 176.108 176.094 -0.077 0.000 1.073 148 V CA -0.010 62.255 62.300 -0.059 0.000 0.956 148 V CB 1.538 33.349 31.823 -0.020 0.000 1.023 148 V HN 1.971 nan 8.190 nan 0.000 0.435 149 G N 1.072 109.861 108.800 -0.018 0.000 2.667 149 G HA2 0.629 4.589 3.960 -0.000 0.000 0.298 149 G HA3 0.629 4.589 3.960 -0.000 0.000 0.298 149 G C -1.159 173.767 174.900 0.044 0.000 1.377 149 G CA -0.672 44.429 45.100 0.001 0.000 0.964 149 G HN 0.936 nan 8.290 nan 0.000 0.493 150 S N -0.184 115.549 115.700 0.055 0.000 2.596 150 S HA 0.670 5.140 4.470 -0.000 0.000 0.318 150 S C -0.389 174.223 174.600 0.021 0.000 1.097 150 S CA -0.520 57.701 58.200 0.034 0.000 1.080 150 S CB 1.596 64.797 63.200 0.002 0.000 0.991 150 S HN 0.629 nan 8.310 nan 0.000 0.471 151 V N 2.413 122.356 119.914 0.048 0.000 2.709 151 V HA 0.576 4.696 4.120 -0.000 0.000 0.308 151 V C -0.271 175.871 176.094 0.080 0.000 1.062 151 V CA -0.721 61.617 62.300 0.064 0.000 0.901 151 V CB 2.177 34.098 31.823 0.163 0.000 1.003 151 V HN 0.775 nan 8.190 nan 0.000 0.425 152 S N 3.196 118.903 115.700 0.012 0.000 2.449 152 S HA 0.728 5.198 4.470 -0.000 0.000 0.310 152 S C -1.233 173.373 174.600 0.010 0.000 1.096 152 S CA -0.372 57.853 58.200 0.041 0.000 1.095 152 S CB 0.752 63.944 63.200 -0.013 0.000 1.007 152 S HN 0.575 nan 8.310 nan 0.000 0.474 153 Y N 2.796 123.169 120.300 0.123 0.000 2.393 153 Y HA 0.656 5.206 4.550 -0.000 0.000 0.341 153 Y C 0.309 176.360 175.900 0.251 0.000 0.988 153 Y CA -0.904 57.307 58.100 0.186 0.000 1.078 153 Y CB 1.144 39.750 38.460 0.245 0.000 1.203 153 Y HN 0.601 nan 8.280 nan 0.000 0.453 154 I N 0.703 121.453 120.570 0.300 0.000 3.002 154 I HA 0.608 4.778 4.170 -0.000 0.000 0.310 154 I C -1.617 174.537 176.117 0.061 0.000 1.087 154 I CA -1.284 60.127 61.300 0.184 0.000 1.017 154 I CB 2.367 40.423 38.000 0.093 0.000 1.226 154 I HN 0.368 nan 8.210 nan 0.000 0.443 155 L N 4.313 125.475 121.223 -0.102 0.000 2.257 155 L HA 0.529 4.869 4.340 -0.000 0.000 0.290 155 L C 0.068 176.899 176.870 -0.065 0.000 1.044 155 L CA -0.616 54.130 54.840 -0.155 0.000 0.810 155 L CB 1.459 43.321 42.059 -0.329 0.000 1.193 155 L HN 0.499 nan 8.230 nan 0.000 0.425 156 V N 0.000 119.898 119.914 -0.027 0.000 2.409 156 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 156 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 156 V CB 0.000 31.826 31.823 0.005 0.000 1.184 156 V HN 0.000 nan 8.190 nan 0.000 0.556