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 2fr8_1_C DATA FIRST_RESID 30 DATA SEQUENCE SVKAGSAEDA AFIMKNASKV IIVPGYGMAV AQAQHALREM ADVLKKEGVE DATA SEQUENCE VSYAIHPVAG RMPGHMNVLL AEANVPYDEV FELEEINSSF QTADVAFVIG DATA SEQUENCE ANDVTNPAAK TDPSSPIYGM PILDVEKAGT VLFIKRSMAS GYAGVENELF DATA SEQUENCE FRNNTMMLFG DAKKMTEQIV QAMN 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.794 174.600 0.323 0.000 1.055 30 S CA 0.000 58.367 58.200 0.279 0.000 1.107 30 S CB 0.000 63.377 63.200 0.294 0.000 0.593 31 V N 3.902 123.995 119.914 0.298 0.000 2.427 31 V HA 0.367 4.487 4.120 0.000 0.000 0.268 31 V C -0.427 175.741 176.094 0.123 0.000 1.046 31 V CA 0.298 62.709 62.300 0.184 0.000 0.970 31 V CB 0.586 32.525 31.823 0.193 0.000 1.001 31 V HN 0.282 nan 8.190 nan 0.000 0.476 32 K N 4.403 124.845 120.400 0.070 0.000 2.316 32 K HA 0.709 5.029 4.320 0.000 0.000 0.267 32 K C -0.081 176.515 176.600 -0.008 0.000 1.025 32 K CA -0.162 56.152 56.287 0.045 0.000 0.896 32 K CB 1.756 34.281 32.500 0.042 0.000 1.124 32 K HN 0.782 nan 8.250 nan 0.000 0.451 33 A N 2.244 125.077 122.820 0.021 0.000 2.282 33 A HA 0.860 5.180 4.320 0.000 0.000 0.319 33 A C 0.053 177.624 177.584 -0.021 0.000 1.121 33 A CA -0.398 51.628 52.037 -0.019 0.000 0.836 33 A CB 1.236 20.312 19.000 0.127 0.000 1.146 33 A HN 0.757 nan 8.150 nan 0.000 0.494 34 G N -0.751 108.012 108.800 -0.061 0.000 2.708 34 G HA2 0.630 4.590 3.960 0.000 0.000 0.289 34 G HA3 0.630 4.590 3.960 0.000 0.000 0.289 34 G C -0.504 174.382 174.900 -0.023 0.000 1.416 34 G CA 0.263 45.347 45.100 -0.025 0.000 0.829 34 G HN 1.567 nan 8.290 nan 0.000 0.480 35 S N -1.367 114.329 115.700 -0.007 0.000 2.726 35 S HA 0.706 5.176 4.470 0.000 0.000 0.308 35 S C 1.456 176.035 174.600 -0.034 0.000 1.115 35 S CA 0.422 58.615 58.200 -0.012 0.000 0.965 35 S CB 1.596 64.795 63.200 -0.002 0.000 1.145 35 S HN 1.720 nan 8.310 nan 0.000 0.532 36 A N 0.564 123.362 122.820 -0.037 0.000 1.933 36 A HA -0.001 4.319 4.320 0.000 0.000 0.218 36 A C 1.855 179.363 177.584 -0.128 0.000 1.175 36 A CA 1.765 53.770 52.037 -0.053 0.000 0.628 36 A CB -1.191 17.788 19.000 -0.035 0.000 0.814 36 A HN 0.874 nan 8.150 nan 0.000 0.444 37 E N 0.474 120.579 120.200 -0.158 0.000 2.106 37 E HA -0.147 4.203 4.350 0.000 0.000 0.192 37 E C 1.455 177.703 176.600 -0.586 0.000 0.984 37 E CA 1.474 57.689 56.400 -0.309 0.000 0.806 37 E CB -0.207 29.376 29.700 -0.195 0.000 0.750 37 E HN 0.896 nan 8.360 nan 0.000 0.458 38 D N -0.660 119.573 120.400 -0.278 0.000 2.354 38 D HA 0.092 4.732 4.640 0.000 0.000 0.209 38 D C 1.515 177.800 176.300 -0.024 0.000 1.015 38 D CA 0.691 54.636 54.000 -0.092 0.000 0.867 38 D CB -0.084 40.834 40.800 0.196 0.000 0.933 38 D HN 0.131 nan 8.370 nan 0.000 0.520 39 A N 0.743 123.520 122.820 -0.071 0.000 2.014 39 A HA 0.284 4.604 4.320 0.000 0.000 0.218 39 A C 2.333 179.897 177.584 -0.034 0.000 1.163 39 A CA 1.348 53.378 52.037 -0.011 0.000 0.652 39 A CB -0.663 18.349 19.000 0.019 0.000 0.808 39 A HN 0.332 nan 8.150 nan 0.000 0.449 40 A N -1.161 121.569 122.820 -0.151 0.000 2.016 40 A HA 0.168 4.488 4.320 0.000 0.000 0.217 40 A C 1.696 179.235 177.584 -0.074 0.000 1.162 40 A CA 0.930 52.873 52.037 -0.157 0.000 0.662 40 A CB -0.626 18.232 19.000 -0.238 0.000 0.812 40 A HN 0.398 nan 8.150 nan 0.000 0.450 41 F N 0.438 120.386 119.950 -0.005 0.000 2.269 41 F HA -0.132 4.395 4.527 0.000 0.000 0.301 41 F C 1.997 177.792 175.800 -0.008 0.000 1.082 41 F CA 0.201 58.197 58.000 -0.006 0.000 1.360 41 F CB -0.399 38.600 39.000 -0.002 0.000 1.041 41 F HN 0.152 nan 8.300 nan 0.000 0.512 42 I N -0.634 120.032 120.570 0.160 0.000 2.188 42 I HA -0.217 3.953 4.170 0.000 0.000 0.237 42 I C 2.334 178.481 176.117 0.051 0.000 1.073 42 I CA 1.353 62.709 61.300 0.093 0.000 1.359 42 I CB -1.418 36.625 38.000 0.071 0.000 1.083 42 I HN 0.124 nan 8.210 nan 0.000 0.412 43 M N 0.128 119.741 119.600 0.021 0.000 2.296 43 M HA -0.131 4.349 4.480 0.000 0.000 0.265 43 M C 2.125 178.411 176.300 -0.023 0.000 1.064 43 M CA 1.213 56.499 55.300 -0.022 0.000 1.109 43 M CB -0.210 32.340 32.600 -0.084 0.000 1.396 43 M HN 0.085 nan 8.290 nan 0.000 0.430 44 K N 0.550 120.950 120.400 -0.000 0.000 2.097 44 K HA -0.037 4.283 4.320 0.000 0.000 0.206 44 K C 0.423 177.036 176.600 0.021 0.000 1.049 44 K CA 0.979 57.273 56.287 0.011 0.000 0.933 44 K CB -0.364 32.160 32.500 0.041 0.000 0.717 44 K HN 0.335 nan 8.250 nan 0.000 0.442 45 N N 0.850 119.573 118.700 0.038 0.000 2.994 45 N HA 0.163 4.903 4.740 0.000 0.000 0.306 45 N C -0.769 174.750 175.510 0.014 0.000 1.348 45 N CA 0.030 53.097 53.050 0.028 0.000 1.109 45 N CB 0.735 39.244 38.487 0.038 0.000 1.415 45 N HN 0.056 nan 8.380 nan 0.000 0.529 46 A N -0.833 121.989 122.820 0.002 0.000 2.498 46 A HA 0.574 4.894 4.320 0.000 0.000 0.298 46 A C 0.665 178.240 177.584 -0.014 0.000 1.075 46 A CA -0.532 51.501 52.037 -0.006 0.000 0.714 46 A CB 1.504 20.496 19.000 -0.012 0.000 1.299 46 A HN 0.104 nan 8.150 nan 0.000 0.407 47 S N -0.411 115.279 115.700 -0.016 0.000 2.497 47 S HA 0.242 4.712 4.470 0.000 0.000 0.218 47 S C 0.501 175.084 174.600 -0.028 0.000 1.023 47 S CA 0.662 58.851 58.200 -0.019 0.000 0.913 47 S CB -0.226 62.965 63.200 -0.016 0.000 0.800 47 S HN 0.675 nan 8.310 nan 0.000 0.505 48 K N 1.064 121.443 120.400 -0.034 0.000 2.588 48 K HA 0.527 4.847 4.320 0.000 0.000 0.250 48 K C -2.051 174.515 176.600 -0.056 0.000 0.972 48 K CA -0.456 55.801 56.287 -0.049 0.000 0.821 48 K CB 1.927 34.393 32.500 -0.055 0.000 1.249 48 K HN 0.036 nan 8.250 nan 0.000 0.442 49 V N 5.077 124.947 119.914 -0.072 0.000 2.656 49 V HA 0.533 4.654 4.120 0.000 0.000 0.307 49 V C -0.874 175.155 176.094 -0.108 0.000 1.051 49 V CA -0.950 61.305 62.300 -0.075 0.000 0.893 49 V CB 1.700 33.470 31.823 -0.088 0.000 0.999 49 V HN 0.677 nan 8.190 nan 0.000 0.426 50 I N 3.154 123.668 120.570 -0.093 0.000 2.418 50 I HA 0.600 4.770 4.170 0.000 0.000 0.287 50 I C -0.406 175.700 176.117 -0.019 0.000 1.008 50 I CA -0.683 60.542 61.300 -0.125 0.000 1.104 50 I CB 1.081 38.895 38.000 -0.309 0.000 1.264 50 I HN 0.341 nan 8.210 nan 0.000 0.438 51 I N 5.954 126.472 120.570 -0.087 0.000 2.441 51 I HA 0.344 4.514 4.170 0.000 0.000 0.287 51 I C -0.415 175.787 176.117 0.142 0.000 1.049 51 I CA -0.667 60.645 61.300 0.020 0.000 1.381 51 I CB 1.326 39.173 38.000 -0.255 0.000 1.409 51 I HN 0.358 nan 8.210 nan 0.000 0.523 52 V N 8.522 128.547 119.914 0.185 0.000 2.305 52 V HA 0.299 4.419 4.120 0.000 0.000 0.275 52 V C -2.260 173.925 176.094 0.152 0.000 1.020 52 V CA -1.481 60.935 62.300 0.193 0.000 0.811 52 V CB 1.016 32.949 31.823 0.184 0.000 1.031 52 V HN 0.581 nan 8.190 nan 0.000 0.439 53 P HA 0.550 nan 4.420 nan 0.000 0.292 53 P C -0.037 177.326 177.300 0.105 0.000 1.283 53 P CA 0.131 63.311 63.100 0.134 0.000 0.835 53 P CB 2.613 34.410 31.700 0.162 0.000 1.017 54 G N 1.074 109.917 108.800 0.071 0.000 3.222 54 G HA2 0.178 4.138 3.960 0.000 0.000 0.263 54 G HA3 0.178 4.138 3.960 0.000 0.000 0.263 54 G C -0.254 174.684 174.900 0.062 0.000 1.312 54 G CA -0.440 44.707 45.100 0.078 0.000 0.934 54 G HN 0.348 nan 8.290 nan 0.000 0.577 55 Y N 0.900 121.182 120.300 -0.030 0.000 2.224 55 Y HA -0.046 4.504 4.550 0.000 0.000 0.289 55 Y C 2.561 178.443 175.900 -0.029 0.000 1.146 55 Y CA 2.352 60.426 58.100 -0.043 0.000 1.182 55 Y CB -0.512 37.973 38.460 0.042 0.000 0.983 55 Y HN 0.416 nan 8.280 nan 0.000 0.524 56 G N 0.150 108.875 108.800 -0.125 0.000 2.432 56 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 56 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 56 G C 1.710 176.508 174.900 -0.169 0.000 1.135 56 G CA 0.914 45.896 45.100 -0.196 0.000 0.767 56 G HN 0.410 nan 8.290 nan 0.000 0.550 57 M N 1.080 120.613 119.600 -0.111 0.000 2.175 57 M HA 0.074 4.554 4.480 0.000 0.000 0.264 57 M C 2.695 178.924 176.300 -0.118 0.000 1.063 57 M CA 1.559 56.813 55.300 -0.077 0.000 1.119 57 M CB -0.514 32.071 32.600 -0.024 0.000 1.377 57 M HN 0.298 nan 8.290 nan 0.000 0.415 58 A N -0.621 122.081 122.820 -0.196 0.000 1.897 58 A HA -0.064 4.256 4.320 0.000 0.000 0.215 58 A C 2.128 179.612 177.584 -0.168 0.000 1.181 58 A CA 1.471 53.389 52.037 -0.198 0.000 0.620 58 A CB -0.944 17.846 19.000 -0.350 0.000 0.821 58 A HN 0.340 nan 8.150 nan 0.000 0.443 59 V N -0.084 119.636 119.914 -0.324 0.000 2.392 59 V HA -0.244 3.876 4.120 0.000 0.000 0.249 59 V C 2.879 178.898 176.094 -0.125 0.000 1.059 59 V CA 1.972 64.115 62.300 -0.263 0.000 1.051 59 V CB -1.017 30.567 31.823 -0.398 0.000 0.658 59 V HN 0.592 nan 8.190 nan 0.000 0.455 60 A N -1.723 121.030 122.820 -0.112 0.000 2.169 60 A HA -0.017 4.303 4.320 0.000 0.000 0.212 60 A C 1.134 178.702 177.584 -0.026 0.000 1.153 60 A CA 0.263 52.268 52.037 -0.055 0.000 0.756 60 A CB -0.136 18.837 19.000 -0.045 0.000 0.813 60 A HN 0.542 nan 8.150 nan 0.000 0.471 61 Q N -2.361 117.417 119.800 -0.035 0.000 2.451 61 Q HA -0.246 4.094 4.340 0.000 0.000 0.305 61 Q C 0.598 176.593 176.000 -0.009 0.000 1.345 61 Q CA 0.816 56.609 55.803 -0.017 0.000 0.854 61 Q CB -2.328 26.422 28.738 0.020 0.000 1.162 61 Q HN 0.884 nan 8.270 nan 0.000 0.440 62 A N -0.145 122.663 122.820 -0.021 0.000 2.411 62 A HA 0.147 4.467 4.320 0.000 0.000 0.251 62 A C 1.554 179.141 177.584 0.005 0.000 1.317 62 A CA 0.231 52.274 52.037 0.010 0.000 0.904 62 A CB 0.276 19.289 19.000 0.023 0.000 0.993 62 A HN 0.422 nan 8.150 nan 0.000 0.504 63 Q N -1.074 118.678 119.800 -0.080 0.000 2.297 63 Q HA 0.022 4.362 4.340 0.000 0.000 0.203 63 Q C 1.477 177.396 176.000 -0.135 0.000 0.931 63 Q CA 1.106 56.832 55.803 -0.127 0.000 0.885 63 Q CB -0.237 28.361 28.738 -0.233 0.000 0.991 63 Q HN 0.696 nan 8.270 nan 0.000 0.498 64 H N 0.539 119.621 119.070 0.021 0.000 2.423 64 H HA 0.124 4.680 4.556 0.000 0.000 0.297 64 H C 1.887 177.224 175.328 0.015 0.000 1.075 64 H CA 1.431 57.486 56.048 0.011 0.000 1.342 64 H CB -0.065 29.699 29.762 0.004 0.000 1.395 64 H HN 0.378 nan 8.280 nan 0.000 0.530 65 A N 1.013 123.908 122.820 0.126 0.000 1.968 65 A HA -0.057 4.263 4.320 0.000 0.000 0.217 65 A C 2.464 180.081 177.584 0.054 0.000 1.169 65 A CA 0.701 52.784 52.037 0.076 0.000 0.638 65 A CB -0.495 18.545 19.000 0.066 0.000 0.812 65 A HN 0.252 nan 8.150 nan 0.000 0.446 66 L N -0.145 121.120 121.223 0.070 0.000 2.005 66 L HA -0.086 4.254 4.340 0.000 0.000 0.207 66 L C 2.401 179.316 176.870 0.075 0.000 1.072 66 L CA 2.084 56.973 54.840 0.081 0.000 0.744 66 L CB -0.636 41.513 42.059 0.151 0.000 0.895 66 L HN 0.360 nan 8.230 nan 0.000 0.433 67 R N -0.208 120.351 120.500 0.098 0.000 2.105 67 R HA -0.173 4.167 4.340 0.000 0.000 0.239 67 R C 2.097 178.431 176.300 0.056 0.000 1.135 67 R CA 1.590 57.751 56.100 0.101 0.000 0.967 67 R CB -0.377 29.959 30.300 0.060 0.000 0.861 67 R HN 0.501 nan 8.270 nan 0.000 0.442 68 E N 0.370 120.594 120.200 0.040 0.000 2.072 68 E HA -0.206 4.144 4.350 0.000 0.000 0.191 68 E C 1.901 178.489 176.600 -0.020 0.000 0.985 68 E CA 1.120 57.529 56.400 0.014 0.000 0.801 68 E CB -0.272 29.440 29.700 0.020 0.000 0.750 68 E HN 0.369 nan 8.360 nan 0.000 0.452 69 M N 0.222 119.794 119.600 -0.047 0.000 2.159 69 M HA -0.179 4.301 4.480 0.000 0.000 0.263 69 M C 2.125 178.347 176.300 -0.128 0.000 1.063 69 M CA 1.702 56.933 55.300 -0.115 0.000 1.110 69 M CB -0.048 32.429 32.600 -0.205 0.000 1.374 69 M HN 0.055 nan 8.290 nan 0.000 0.411 70 A N 1.194 123.957 122.820 -0.094 0.000 1.858 70 A HA -0.228 4.092 4.320 0.000 0.000 0.216 70 A C 1.525 179.084 177.584 -0.040 0.000 1.190 70 A CA 2.153 54.141 52.037 -0.082 0.000 0.617 70 A CB -1.134 17.877 19.000 0.018 0.000 0.827 70 A HN 0.750 nan 8.150 nan 0.000 0.443 71 D N -0.422 119.974 120.400 -0.007 0.000 2.264 71 D HA -0.060 4.580 4.640 0.000 0.000 0.208 71 D C 1.472 177.761 176.300 -0.019 0.000 0.966 71 D CA 1.041 55.039 54.000 -0.004 0.000 0.864 71 D CB -0.717 40.087 40.800 0.006 0.000 0.933 71 D HN 0.181 nan 8.370 nan 0.000 0.499 72 V N 0.610 120.505 119.914 -0.032 0.000 2.287 72 V HA -0.237 3.883 4.120 0.000 0.000 0.248 72 V C 2.599 178.669 176.094 -0.041 0.000 1.053 72 V CA 1.445 63.723 62.300 -0.037 0.000 1.027 72 V CB -0.491 31.303 31.823 -0.048 0.000 0.646 72 V HN 0.280 nan 8.190 nan 0.000 0.447 73 L N -0.444 120.745 121.223 -0.057 0.000 2.027 73 L HA -0.178 4.162 4.340 0.000 0.000 0.206 73 L C 2.560 179.407 176.870 -0.038 0.000 1.074 73 L CA 1.874 56.680 54.840 -0.057 0.000 0.745 73 L CB -0.672 41.334 42.059 -0.088 0.000 0.898 73 L HN 0.271 nan 8.230 nan 0.000 0.433 74 K N 0.807 121.188 120.400 -0.031 0.000 2.103 74 K HA -0.249 4.071 4.320 0.000 0.000 0.207 74 K C 2.170 178.763 176.600 -0.011 0.000 1.048 74 K CA 1.498 57.776 56.287 -0.015 0.000 0.930 74 K CB 0.007 32.506 32.500 -0.002 0.000 0.716 74 K HN 0.086 nan 8.250 nan 0.000 0.444 75 K N 0.243 120.635 120.400 -0.013 0.000 2.365 75 K HA -0.079 4.241 4.320 0.000 0.000 0.199 75 K C 0.861 177.454 176.600 -0.011 0.000 1.045 75 K CA 0.926 57.207 56.287 -0.011 0.000 0.962 75 K CB 0.310 32.804 32.500 -0.011 0.000 0.759 75 K HN 0.167 nan 8.250 nan 0.000 0.469 76 E N -1.011 119.180 120.200 -0.015 0.000 2.481 76 E HA 0.052 4.402 4.350 0.000 0.000 0.198 76 E C 0.845 177.437 176.600 -0.012 0.000 1.027 76 E CA 0.596 56.988 56.400 -0.013 0.000 0.900 76 E CB 1.170 30.860 29.700 -0.017 0.000 0.993 76 E HN 0.527 nan 8.360 nan 0.000 0.482 77 G N 1.080 109.872 108.800 -0.012 0.000 2.213 77 G HA2 -0.280 3.680 3.960 0.000 0.000 0.236 77 G HA3 -0.280 3.680 3.960 0.000 0.000 0.236 77 G C 0.591 175.482 174.900 -0.015 0.000 0.991 77 G CA 0.236 45.329 45.100 -0.011 0.000 0.629 77 G HN 0.169 nan 8.290 nan 0.000 0.517 78 V N 1.355 121.256 119.914 -0.022 0.000 2.872 78 V HA 0.326 4.446 4.120 0.000 0.000 0.307 78 V C 0.902 176.978 176.094 -0.030 0.000 1.072 78 V CA 0.626 62.908 62.300 -0.030 0.000 1.148 78 V CB 1.593 33.390 31.823 -0.044 0.000 0.954 78 V HN 0.476 nan 8.190 nan 0.000 0.490 79 E N 3.274 123.454 120.200 -0.033 0.000 2.200 79 E HA 0.503 4.853 4.350 0.000 0.000 0.283 79 E C -1.316 175.256 176.600 -0.047 0.000 1.015 79 E CA -0.379 56.004 56.400 -0.029 0.000 0.819 79 E CB 1.379 31.061 29.700 -0.031 0.000 1.081 79 E HN 0.479 nan 8.360 nan 0.000 0.397 80 V N 3.420 123.314 119.914 -0.032 0.000 2.735 80 V HA 0.548 4.668 4.120 0.000 0.000 0.310 80 V C -0.513 175.575 176.094 -0.009 0.000 1.061 80 V CA -0.567 61.689 62.300 -0.072 0.000 0.913 80 V CB 2.148 33.912 31.823 -0.098 0.000 1.005 80 V HN 0.712 nan 8.190 nan 0.000 0.428 81 S N 2.000 117.656 115.700 -0.074 0.000 2.565 81 S HA 0.724 5.194 4.470 0.000 0.000 0.269 81 S C -1.962 172.624 174.600 -0.022 0.000 1.153 81 S CA -0.562 57.712 58.200 0.123 0.000 0.835 81 S CB 1.695 65.036 63.200 0.235 0.000 1.122 81 S HN 0.508 nan 8.310 nan 0.000 0.462 82 Y N 0.991 121.397 120.300 0.176 0.000 2.328 82 Y HA 0.635 5.185 4.550 0.000 0.000 0.336 82 Y C 0.274 176.298 175.900 0.205 0.000 0.960 82 Y CA -0.964 57.225 58.100 0.148 0.000 1.134 82 Y CB 1.321 39.836 38.460 0.092 0.000 1.166 82 Y HN 0.742 nan 8.280 nan 0.000 0.464 83 A N 4.781 127.786 122.820 0.309 0.000 2.478 83 A HA 0.568 4.888 4.320 0.000 0.000 0.327 83 A C -0.754 177.007 177.584 0.294 0.000 1.431 83 A CA -0.426 51.796 52.037 0.308 0.000 1.014 83 A CB -0.790 18.424 19.000 0.357 0.000 1.143 83 A HN 0.577 nan 8.150 nan 0.000 0.532 84 I N 3.507 124.231 120.570 0.256 0.000 2.312 84 I HA 0.147 4.317 4.170 0.000 0.000 0.291 84 I C 0.780 177.015 176.117 0.197 0.000 1.031 84 I CA -0.106 61.321 61.300 0.211 0.000 1.293 84 I CB 0.385 38.477 38.000 0.152 0.000 1.403 84 I HN 0.619 nan 8.210 nan 0.000 0.484 85 H N 8.219 127.362 119.070 0.121 0.000 2.562 85 H HA 0.229 4.785 4.556 0.000 0.000 0.352 85 H C -1.737 173.632 175.328 0.068 0.000 1.125 85 H CA -1.504 54.601 56.048 0.095 0.000 1.379 85 H CB 1.611 31.424 29.762 0.086 0.000 1.464 85 H HN 0.352 nan 8.280 nan 0.000 0.563 86 P HA -0.215 nan 4.420 nan 0.000 0.214 86 P C 0.983 178.352 177.300 0.116 0.000 1.172 86 P CA 2.111 65.179 63.100 -0.053 0.000 0.925 86 P CB 0.068 31.663 31.700 -0.175 0.000 0.793 87 V N -4.547 115.527 119.914 0.267 0.000 3.189 87 V HA 0.593 4.713 4.120 0.000 0.000 0.366 87 V C 0.533 176.706 176.094 0.131 0.000 1.313 87 V CA -0.690 61.700 62.300 0.150 0.000 1.302 87 V CB -1.232 30.637 31.823 0.077 0.000 1.260 87 V HN 0.026 nan 8.190 nan 0.000 0.484 88 A N 0.704 123.641 122.820 0.196 0.000 2.407 88 A HA 0.707 5.027 4.320 0.000 0.000 0.248 88 A C 1.240 178.898 177.584 0.123 0.000 1.082 88 A CA 0.847 52.959 52.037 0.126 0.000 0.785 88 A CB -0.291 18.807 19.000 0.163 0.000 1.020 88 A HN 2.103 nan 8.150 nan 0.000 0.489 89 G N 1.218 110.094 108.800 0.128 0.000 2.512 89 G HA2 -0.162 3.798 3.960 0.000 0.000 0.240 89 G HA3 -0.162 3.798 3.960 0.000 0.000 0.240 89 G C 0.363 175.320 174.900 0.094 0.000 1.246 89 G CA 0.221 45.469 45.100 0.246 0.000 0.919 89 G HN 0.893 nan 8.290 nan 0.000 0.577 90 R N -0.257 120.361 120.500 0.197 0.000 2.531 90 R HA 0.292 4.632 4.340 0.000 0.000 0.316 90 R C 0.752 176.965 176.300 -0.145 0.000 0.955 90 R CA 1.284 57.286 56.100 -0.162 0.000 1.120 90 R CB 0.267 30.369 30.300 -0.330 0.000 1.361 90 R HN 0.799 nan 8.270 nan 0.000 0.534 91 M N -1.345 118.207 119.600 -0.081 0.000 2.622 91 M HA 0.582 5.062 4.480 0.000 0.000 0.276 91 M C -2.848 173.455 176.300 0.006 0.000 1.265 91 M CA -2.246 53.005 55.300 -0.082 0.000 0.850 91 M CB 1.824 34.335 32.600 -0.150 0.000 1.720 91 M HN -0.348 nan 8.290 nan 0.000 0.465 92 P HA 0.194 nan 4.420 nan 0.000 0.261 92 P C 0.838 178.163 177.300 0.042 0.000 1.183 92 P CA 1.410 64.522 63.100 0.019 0.000 0.761 92 P CB 0.313 32.012 31.700 -0.001 0.000 0.785 93 G N 1.823 110.664 108.800 0.068 0.000 2.179 93 G HA2 -0.367 3.593 3.960 0.000 0.000 0.257 93 G HA3 -0.367 3.593 3.960 0.000 0.000 0.257 93 G C 0.985 175.971 174.900 0.144 0.000 1.010 93 G CA 0.659 45.809 45.100 0.083 0.000 0.736 93 G HN 0.741 nan 8.290 nan 0.000 0.513 94 H N -0.815 118.282 119.070 0.044 0.000 2.290 94 H HA -0.085 4.471 4.556 0.000 0.000 0.298 94 H C 2.777 178.144 175.328 0.065 0.000 1.087 94 H CA 1.570 57.654 56.048 0.059 0.000 1.291 94 H CB 0.057 29.865 29.762 0.076 0.000 1.369 94 H HN 0.405 nan 8.280 nan 0.000 0.492 95 M N 0.593 120.276 119.600 0.138 0.000 2.159 95 M HA -0.142 4.338 4.480 0.000 0.000 0.263 95 M C 1.794 178.129 176.300 0.058 0.000 1.063 95 M CA 1.309 56.636 55.300 0.045 0.000 1.110 95 M CB -1.173 31.468 32.600 0.068 0.000 1.374 95 M HN 0.374 nan 8.290 nan 0.000 0.411 96 N N 0.195 118.947 118.700 0.086 0.000 2.084 96 N HA -0.137 4.603 4.740 0.000 0.000 0.190 96 N C 1.779 177.334 175.510 0.075 0.000 1.030 96 N CA 1.313 54.414 53.050 0.086 0.000 0.849 96 N CB -0.308 38.236 38.487 0.097 0.000 1.012 96 N HN 0.140 nan 8.380 nan 0.000 0.423 97 V N 1.172 121.136 119.914 0.083 0.000 2.407 97 V HA -0.157 3.963 4.120 0.000 0.000 0.248 97 V C 1.683 177.792 176.094 0.026 0.000 1.055 97 V CA 1.481 63.819 62.300 0.064 0.000 1.049 97 V CB -0.354 31.515 31.823 0.078 0.000 0.662 97 V HN 0.289 nan 8.190 nan 0.000 0.455 98 L N -0.943 120.291 121.223 0.018 0.000 2.044 98 L HA -0.113 4.227 4.340 0.000 0.000 0.205 98 L C 2.473 179.281 176.870 -0.104 0.000 1.075 98 L CA 1.560 56.374 54.840 -0.042 0.000 0.747 98 L CB -0.588 41.445 42.059 -0.043 0.000 0.903 98 L HN 0.299 nan 8.230 nan 0.000 0.435 99 L N -0.047 121.121 121.223 -0.091 0.000 2.046 99 L HA -0.180 4.160 4.340 0.000 0.000 0.208 99 L C 2.950 179.710 176.870 -0.184 0.000 1.077 99 L CA 1.153 55.901 54.840 -0.154 0.000 0.747 99 L CB -0.823 41.126 42.059 -0.184 0.000 0.896 99 L HN 0.233 nan 8.230 nan 0.000 0.432 100 A N -0.268 122.466 122.820 -0.143 0.000 1.908 100 A HA -0.278 4.042 4.320 0.000 0.000 0.218 100 A C 2.316 179.826 177.584 -0.124 0.000 1.181 100 A CA 2.015 53.942 52.037 -0.183 0.000 0.627 100 A CB -0.567 18.395 19.000 -0.062 0.000 0.818 100 A HN 0.478 nan 8.150 nan 0.000 0.445 101 E N -0.253 119.909 120.200 -0.064 0.000 2.106 101 E HA -0.096 4.254 4.350 0.000 0.000 0.192 101 E C 1.898 178.518 176.600 0.033 0.000 0.984 101 E CA 0.868 57.265 56.400 -0.005 0.000 0.806 101 E CB -0.188 29.525 29.700 0.021 0.000 0.750 101 E HN 0.536 nan 8.360 nan 0.000 0.458 102 A N 0.696 123.479 122.820 -0.061 0.000 2.239 102 A HA -0.059 4.261 4.320 0.000 0.000 0.209 102 A C 0.313 177.892 177.584 -0.009 0.000 1.171 102 A CA 0.733 52.767 52.037 -0.004 0.000 0.768 102 A CB -0.505 18.406 19.000 -0.148 0.000 0.790 102 A HN 0.529 nan 8.150 nan 0.000 0.478 103 N N -1.671 116.982 118.700 -0.079 0.000 2.780 103 N HA -0.124 4.616 4.740 0.000 0.000 0.247 103 N C -0.678 174.738 175.510 -0.157 0.000 1.076 103 N CA 0.576 53.556 53.050 -0.117 0.000 0.688 103 N CB -1.580 36.872 38.487 -0.058 0.000 0.957 103 N HN 0.205 nan 8.380 nan 0.000 0.551 104 V N 0.579 120.348 119.914 -0.242 0.000 2.488 104 V HA 0.324 4.444 4.120 0.000 0.000 0.277 104 V C -1.529 174.354 176.094 -0.352 0.000 1.046 104 V CA -1.156 60.959 62.300 -0.309 0.000 0.986 104 V CB 0.896 32.401 31.823 -0.529 0.000 0.989 104 V HN 0.052 nan 8.190 nan 0.000 0.475 105 P HA 0.146 nan 4.420 nan 0.000 0.271 105 P C -0.029 177.152 177.300 -0.199 0.000 1.216 105 P CA -0.145 62.831 63.100 -0.206 0.000 0.771 105 P CB 0.354 32.001 31.700 -0.089 0.000 0.864 106 Y N 1.666 121.875 120.300 -0.151 0.000 2.352 106 Y HA -0.173 4.377 4.550 0.000 0.000 0.292 106 Y C 1.742 177.498 175.900 -0.239 0.000 1.136 106 Y CA 1.640 59.628 58.100 -0.186 0.000 1.227 106 Y CB -1.216 37.162 38.460 -0.135 0.000 0.991 106 Y HN 0.462 nan 8.280 nan 0.000 0.545 107 D N -0.807 119.578 120.400 -0.026 0.000 2.392 107 D HA -0.127 4.513 4.640 0.000 0.000 0.228 107 D C 0.868 177.062 176.300 -0.176 0.000 1.003 107 D CA 1.008 54.954 54.000 -0.091 0.000 0.917 107 D CB -0.379 40.419 40.800 -0.003 0.000 0.890 107 D HN 0.430 nan 8.370 nan 0.000 0.532 108 E N 0.004 120.097 120.200 -0.179 0.000 2.498 108 E HA 0.144 4.494 4.350 0.000 0.000 0.203 108 E C -0.315 176.161 176.600 -0.205 0.000 1.013 108 E CA -0.128 56.235 56.400 -0.061 0.000 0.927 108 E CB 1.264 31.066 29.700 0.170 0.000 1.012 108 E HN 0.162 nan 8.360 nan 0.000 0.482 109 V N 1.612 121.207 119.914 -0.532 0.000 2.435 109 V HA 0.404 4.524 4.120 0.000 0.000 0.290 109 V C -0.638 175.030 176.094 -0.710 0.000 1.030 109 V CA -0.505 61.580 62.300 -0.358 0.000 0.881 109 V CB 0.581 32.319 31.823 -0.140 0.000 0.983 109 V HN 0.020 nan 8.190 nan 0.000 0.445 110 F N 1.562 121.572 119.950 0.100 0.000 2.599 110 F HA 0.516 5.043 4.527 0.000 0.000 0.311 110 F C 0.333 176.169 175.800 0.061 0.000 1.076 110 F CA -0.973 57.063 58.000 0.061 0.000 0.937 110 F CB 1.593 40.620 39.000 0.046 0.000 1.282 110 F HN 0.604 nan 8.300 nan 0.000 0.460 111 E N 2.431 122.764 120.200 0.220 0.000 2.349 111 E HA 0.251 4.601 4.350 0.000 0.000 0.265 111 E C 1.068 177.742 176.600 0.123 0.000 1.064 111 E CA -0.603 55.870 56.400 0.122 0.000 0.886 111 E CB 1.727 31.462 29.700 0.059 0.000 1.036 111 E HN 0.873 nan 8.360 nan 0.000 0.413 112 L N 1.528 122.787 121.223 0.060 0.000 2.011 112 L HA -0.375 3.965 4.340 0.000 0.000 0.225 112 L C 1.987 178.897 176.870 0.067 0.000 1.084 112 L CA 2.401 57.274 54.840 0.055 0.000 0.791 112 L CB -0.292 41.712 42.059 -0.092 0.000 0.898 112 L HN 0.669 nan 8.230 nan 0.000 0.440 113 E N -0.336 119.881 120.200 0.029 0.000 2.171 113 E HA -0.284 4.066 4.350 0.000 0.000 0.197 113 E C 2.060 178.680 176.600 0.034 0.000 0.997 113 E CA 1.743 58.157 56.400 0.025 0.000 0.810 113 E CB -0.120 29.586 29.700 0.009 0.000 0.738 113 E HN 0.650 nan 8.360 nan 0.000 0.467 114 E N -0.584 119.648 120.200 0.054 0.000 2.250 114 E HA 0.080 4.430 4.350 0.000 0.000 0.192 114 E C 1.650 178.213 176.600 -0.063 0.000 0.986 114 E CA 0.321 56.742 56.400 0.034 0.000 0.849 114 E CB 0.286 30.066 29.700 0.132 0.000 0.797 114 E HN 0.270 nan 8.360 nan 0.000 0.482 115 I N -0.354 120.195 120.570 -0.034 0.000 4.312 115 I HA 0.030 4.200 4.170 0.000 0.000 0.324 115 I C 1.611 177.724 176.117 -0.008 0.000 1.298 115 I CA 0.167 61.378 61.300 -0.149 0.000 1.231 115 I CB 0.204 38.095 38.000 -0.182 0.000 1.152 115 I HN 0.009 nan 8.210 nan 0.000 0.421 116 N N 0.978 119.781 118.700 0.172 0.000 2.242 116 N HA -0.291 4.449 4.740 0.000 0.000 0.191 116 N C 1.826 177.531 175.510 0.325 0.000 1.005 116 N CA 2.214 55.474 53.050 0.352 0.000 0.877 116 N CB 0.031 38.630 38.487 0.187 0.000 0.983 116 N HN 0.497 nan 8.380 nan 0.000 0.439 117 S N -2.327 113.456 115.700 0.137 0.000 2.470 117 S HA 0.105 4.575 4.470 0.000 0.000 0.225 117 S C 1.790 176.425 174.600 0.058 0.000 1.006 117 S CA 0.486 58.741 58.200 0.093 0.000 0.934 117 S CB -0.091 63.127 63.200 0.029 0.000 0.778 117 S HN 0.175 nan 8.310 nan 0.000 0.517 118 S N 1.224 116.899 115.700 -0.042 0.000 2.515 118 S HA 0.190 4.660 4.470 0.000 0.000 0.231 118 S C 0.941 175.442 174.600 -0.164 0.000 0.987 118 S CA 0.471 58.578 58.200 -0.155 0.000 0.936 118 S CB -0.589 62.434 63.200 -0.295 0.000 0.766 118 S HN 0.600 nan 8.310 nan 0.000 0.528 119 F N 2.327 122.256 119.950 -0.034 0.000 2.269 119 F HA -0.156 4.371 4.527 0.000 0.000 0.301 119 F C 2.417 178.204 175.800 -0.022 0.000 1.082 119 F CA 0.859 58.845 58.000 -0.023 0.000 1.360 119 F CB -0.628 38.364 39.000 -0.013 0.000 1.041 119 F HN 0.248 nan 8.300 nan 0.000 0.512 120 Q N -0.101 119.784 119.800 0.142 0.000 2.029 120 Q HA -0.251 4.089 4.340 0.000 0.000 0.209 120 Q C 2.327 178.348 176.000 0.035 0.000 0.999 120 Q CA 2.709 58.555 55.803 0.071 0.000 0.857 120 Q CB -0.856 27.907 28.738 0.042 0.000 0.926 120 Q HN 0.517 nan 8.270 nan 0.000 0.415 121 T N -1.043 113.512 114.554 0.002 0.000 2.896 121 T HA 0.201 4.551 4.350 0.000 0.000 0.263 121 T C 0.931 175.616 174.700 -0.024 0.000 1.050 121 T CA 0.322 62.411 62.100 -0.018 0.000 1.140 121 T CB -0.217 68.628 68.868 -0.039 0.000 0.877 121 T HN 0.309 nan 8.240 nan 0.000 0.457 122 A N 2.908 125.702 122.820 -0.042 0.000 2.520 122 A HA 0.326 4.646 4.320 0.000 0.000 0.245 122 A C 0.930 178.516 177.584 0.004 0.000 1.072 122 A CA 0.029 52.040 52.037 -0.044 0.000 0.761 122 A CB -0.033 18.906 19.000 -0.102 0.000 1.004 122 A HN 0.647 nan 8.150 nan 0.000 0.499 123 D N 0.574 120.974 120.400 -0.001 0.000 2.360 123 D HA 0.242 4.882 4.640 0.000 0.000 0.210 123 D C -0.111 176.200 176.300 0.019 0.000 1.047 123 D CA 0.157 54.164 54.000 0.012 0.000 0.854 123 D CB 0.187 40.989 40.800 0.004 0.000 0.936 123 D HN 0.178 nan 8.370 nan 0.000 0.514 124 V N 0.394 120.319 119.914 0.020 0.000 2.733 124 V HA 0.687 4.807 4.120 0.000 0.000 0.306 124 V C -0.923 175.202 176.094 0.052 0.000 1.084 124 V CA -1.275 61.043 62.300 0.029 0.000 0.905 124 V CB 1.871 33.710 31.823 0.026 0.000 1.010 124 V HN 0.216 nan 8.190 nan 0.000 0.424 125 A N 4.274 127.127 122.820 0.056 0.000 2.316 125 A HA 0.705 5.025 4.320 0.000 0.000 0.324 125 A C -0.899 176.705 177.584 0.034 0.000 1.375 125 A CA -0.342 51.747 52.037 0.087 0.000 0.882 125 A CB 0.157 19.222 19.000 0.107 0.000 1.152 125 A HN 0.818 nan 8.150 nan 0.000 0.512 126 F N 4.540 124.453 119.950 -0.062 0.000 2.509 126 F HA 0.399 4.926 4.527 0.000 0.000 0.350 126 F C -0.184 175.585 175.800 -0.050 0.000 1.220 126 F CA -0.285 57.669 58.000 -0.077 0.000 1.151 126 F CB 0.551 39.505 39.000 -0.077 0.000 1.379 126 F HN 0.254 nan 8.300 nan 0.000 0.610 127 V N 8.690 128.354 119.914 -0.417 0.000 2.339 127 V HA 0.181 4.301 4.120 0.000 0.000 0.261 127 V C 0.263 176.154 176.094 -0.337 0.000 1.058 127 V CA -0.542 61.604 62.300 -0.256 0.000 0.897 127 V CB 0.850 32.573 31.823 -0.166 0.000 1.052 127 V HN 0.628 nan 8.190 nan 0.000 0.480 128 I N 4.811 125.213 120.570 -0.279 0.000 2.307 128 I HA 0.586 4.756 4.170 0.000 0.000 0.289 128 I C 1.225 177.316 176.117 -0.043 0.000 1.021 128 I CA 0.487 61.654 61.300 -0.222 0.000 1.224 128 I CB 0.675 38.602 38.000 -0.122 0.000 1.376 128 I HN 0.823 nan 8.210 nan 0.000 0.470 129 G N 4.781 113.564 108.800 -0.028 0.000 2.196 129 G HA2 -0.291 3.669 3.960 0.000 0.000 0.268 129 G HA3 -0.291 3.669 3.960 0.000 0.000 0.268 129 G C 0.309 175.241 174.900 0.052 0.000 0.975 129 G CA 0.347 45.446 45.100 -0.001 0.000 0.648 129 G HN 1.045 nan 8.290 nan 0.000 0.538 130 A N -0.677 122.198 122.820 0.091 0.000 2.303 130 A HA 0.824 5.144 4.320 0.000 0.000 0.317 130 A C 0.689 178.354 177.584 0.135 0.000 1.149 130 A CA 0.516 52.623 52.037 0.115 0.000 0.822 130 A CB 1.247 20.320 19.000 0.123 0.000 1.131 130 A HN 0.542 nan 8.150 nan 0.000 0.493 131 N N -0.464 118.280 118.700 0.074 0.000 3.132 131 N HA -0.058 4.682 4.740 0.000 0.000 0.292 131 N C 0.473 175.960 175.510 -0.039 0.000 0.904 131 N CA 0.616 53.669 53.050 0.005 0.000 1.334 131 N CB -0.275 38.230 38.487 0.030 0.000 1.159 131 N HN 0.462 nan 8.380 nan 0.000 1.241 132 D N 1.174 121.558 120.400 -0.027 0.000 2.149 132 D HA -0.067 4.574 4.640 0.000 0.000 0.198 132 D C 1.814 178.045 176.300 -0.116 0.000 0.990 132 D CA 0.845 54.814 54.000 -0.052 0.000 0.839 132 D CB -0.071 40.725 40.800 -0.006 0.000 0.948 132 D HN 0.129 nan 8.370 nan 0.000 0.460 133 V N 0.852 120.658 119.914 -0.181 0.000 2.828 133 V HA -0.197 3.923 4.120 0.000 0.000 0.260 133 V C 2.282 178.233 176.094 -0.239 0.000 1.101 133 V CA 2.161 64.208 62.300 -0.422 0.000 1.123 133 V CB -0.545 31.018 31.823 -0.433 0.000 0.704 133 V HN 0.413 nan 8.190 nan 0.000 0.493 134 T N -4.355 110.148 114.554 -0.085 0.000 2.985 134 T HA 0.110 4.460 4.350 0.000 0.000 0.254 134 T C 0.840 175.516 174.700 -0.040 0.000 1.021 134 T CA -0.245 61.836 62.100 -0.031 0.000 0.957 134 T CB -0.262 68.657 68.868 0.084 0.000 1.047 134 T HN 0.282 nan 8.240 nan 0.000 0.511 135 N N 3.703 122.362 118.700 -0.068 0.000 2.417 135 N HA 0.098 4.838 4.740 0.000 0.000 0.272 135 N C -2.020 173.463 175.510 -0.046 0.000 1.304 135 N CA -1.198 51.801 53.050 -0.085 0.000 0.906 135 N CB 1.473 39.901 38.487 -0.098 0.000 1.135 135 N HN 0.155 nan 8.380 nan 0.000 0.483 136 P HA 0.007 nan 4.420 nan 0.000 0.239 136 P C 0.729 178.042 177.300 0.020 0.000 1.184 136 P CA 0.374 63.468 63.100 -0.009 0.000 0.760 136 P CB 0.192 31.888 31.700 -0.008 0.000 0.884 137 A N 0.715 123.545 122.820 0.016 0.000 1.978 137 A HA -0.145 4.175 4.320 0.000 0.000 0.220 137 A C 2.253 179.913 177.584 0.127 0.000 1.170 137 A CA 1.898 53.968 52.037 0.055 0.000 0.636 137 A CB -1.417 17.599 19.000 0.027 0.000 0.810 137 A HN 0.245 nan 8.150 nan 0.000 0.448 138 A N -0.884 121.984 122.820 0.079 0.000 2.067 138 A HA -0.084 4.236 4.320 0.000 0.000 0.219 138 A C 2.070 179.641 177.584 -0.021 0.000 1.158 138 A CA 1.753 53.825 52.037 0.059 0.000 0.661 138 A CB -0.263 18.735 19.000 -0.003 0.000 0.801 138 A HN 0.518 nan 8.150 nan 0.000 0.452 139 K N -0.843 119.575 120.400 0.031 0.000 2.334 139 K HA -0.008 4.312 4.320 0.000 0.000 0.195 139 K C 0.546 177.234 176.600 0.146 0.000 1.045 139 K CA 1.344 57.634 56.287 0.005 0.000 1.004 139 K CB 0.349 32.849 32.500 -0.000 0.000 0.837 139 K HN 0.515 nan 8.250 nan 0.000 0.510 140 T N -2.113 112.576 114.554 0.225 0.000 3.714 140 T HA 0.150 4.500 4.350 0.000 0.000 0.309 140 T C -0.940 173.838 174.700 0.129 0.000 0.958 140 T CA -0.697 61.518 62.100 0.191 0.000 1.010 140 T CB 0.285 69.205 68.868 0.087 0.000 1.202 140 T HN -0.001 nan 8.240 nan 0.000 0.476 141 D N 0.759 121.252 120.400 0.155 0.000 2.445 141 D HA 0.358 4.998 4.640 0.000 0.000 0.236 141 D C -2.351 173.715 176.300 -0.391 0.000 1.315 141 D CA -1.650 52.305 54.000 -0.076 0.000 0.924 141 D CB 1.838 42.642 40.800 0.005 0.000 1.447 141 D HN -0.124 nan 8.370 nan 0.000 0.532 142 P HA -0.174 nan 4.420 nan 0.000 0.217 142 P C 1.323 178.386 177.300 -0.395 0.000 1.148 142 P CA 1.320 63.777 63.100 -1.071 0.000 0.834 142 P CB 0.217 31.519 31.700 -0.664 0.000 0.783 143 S N -2.539 113.025 115.700 -0.225 0.000 2.481 143 S HA 0.011 4.481 4.470 0.000 0.000 0.231 143 S C 1.234 175.810 174.600 -0.040 0.000 0.996 143 S CA 0.024 58.163 58.200 -0.101 0.000 0.942 143 S CB -0.983 62.172 63.200 -0.076 0.000 0.768 143 S HN 0.008 nan 8.310 nan 0.000 0.520 144 S N 3.456 119.144 115.700 -0.019 0.000 2.549 144 S HA 0.235 4.705 4.470 0.000 0.000 0.286 144 S C -1.425 173.224 174.600 0.082 0.000 1.314 144 S CA -1.206 57.022 58.200 0.046 0.000 1.062 144 S CB 0.854 64.109 63.200 0.091 0.000 0.865 144 S HN 0.327 nan 8.310 nan 0.000 0.498 145 P HA 0.077 nan 4.420 nan 0.000 0.249 145 P C 0.676 178.028 177.300 0.088 0.000 1.241 145 P CA 0.481 63.623 63.100 0.070 0.000 0.781 145 P CB -0.366 31.364 31.700 0.049 0.000 1.088 146 I N -6.828 113.801 120.570 0.098 0.000 4.154 146 I HA 0.297 4.467 4.170 0.000 0.000 0.334 146 I C 0.431 176.606 176.117 0.095 0.000 1.371 146 I CA -0.960 60.390 61.300 0.083 0.000 1.110 146 I CB -0.465 37.569 38.000 0.057 0.000 1.085 146 I HN -0.338 nan 8.210 nan 0.000 0.398 147 Y N 3.754 124.062 120.300 0.013 0.000 2.810 147 Y HA 0.333 4.883 4.550 0.000 0.000 0.332 147 Y C 1.440 177.349 175.900 0.015 0.000 1.243 147 Y CA 1.469 59.576 58.100 0.011 0.000 1.537 147 Y CB 0.497 38.961 38.460 0.007 0.000 1.265 147 Y HN 0.458 nan 8.280 nan 0.000 0.572 148 G N 4.321 112.716 108.800 -0.674 0.000 2.234 148 G HA2 -0.333 3.628 3.960 0.000 0.000 0.235 148 G HA3 -0.333 3.628 3.960 0.000 0.000 0.235 148 G C 0.344 175.125 174.900 -0.198 0.000 0.997 148 G CA 0.065 44.890 45.100 -0.458 0.000 0.623 148 G HN 0.810 nan 8.290 nan 0.000 0.514 149 M N 3.706 123.240 119.600 -0.110 0.000 2.219 149 M HA 0.469 4.949 4.480 0.000 0.000 0.353 149 M C -1.778 174.516 176.300 -0.009 0.000 1.304 149 M CA -1.482 53.802 55.300 -0.026 0.000 1.115 149 M CB 0.707 33.320 32.600 0.022 0.000 1.664 149 M HN 0.096 nan 8.290 nan 0.000 0.459 150 P HA 0.240 nan 4.420 nan 0.000 0.276 150 P C -1.339 176.077 177.300 0.194 0.000 1.230 150 P CA -0.204 62.919 63.100 0.039 0.000 0.776 150 P CB 0.289 31.985 31.700 -0.007 0.000 0.888 151 I N 0.149 120.814 120.570 0.158 0.000 3.170 151 I HA 0.502 4.672 4.170 0.000 0.000 0.312 151 I C -0.475 175.735 176.117 0.154 0.000 1.085 151 I CA -1.618 59.812 61.300 0.217 0.000 0.999 151 I CB 0.628 38.651 38.000 0.038 0.000 1.233 151 I HN 0.084 nan 8.210 nan 0.000 0.467 152 L N 2.035 123.340 121.223 0.138 0.000 2.290 152 L HA 0.318 4.658 4.340 0.000 0.000 0.284 152 L C -0.304 176.381 176.870 -0.308 0.000 1.078 152 L CA -0.205 54.627 54.840 -0.014 0.000 0.815 152 L CB 0.356 42.460 42.059 0.075 0.000 1.162 152 L HN 0.544 nan 8.230 nan 0.000 0.435 153 D N 3.202 123.324 120.400 -0.463 0.000 2.608 153 D HA 0.021 4.661 4.640 0.000 0.000 0.224 153 D C 1.148 176.915 176.300 -0.888 0.000 1.123 153 D CA 0.170 53.889 54.000 -0.468 0.000 1.030 153 D CB 0.859 41.536 40.800 -0.206 0.000 1.093 153 D HN 0.402 nan 8.370 nan 0.000 0.497 154 V N -0.475 118.974 119.914 -0.775 0.000 3.623 154 V HA -0.012 4.108 4.120 0.000 0.000 0.271 154 V C 1.638 177.588 176.094 -0.240 0.000 1.248 154 V CA 0.519 62.447 62.300 -0.621 0.000 1.156 154 V CB -0.417 31.190 31.823 -0.361 0.000 0.870 154 V HN 0.300 nan 8.190 nan 0.000 0.453 155 E N 0.542 120.635 120.200 -0.178 0.000 2.442 155 E HA -0.072 4.278 4.350 0.000 0.000 0.195 155 E C 1.793 178.371 176.600 -0.036 0.000 1.030 155 E CA 0.327 56.682 56.400 -0.074 0.000 0.869 155 E CB -0.096 29.578 29.700 -0.043 0.000 0.857 155 E HN 0.620 nan 8.360 nan 0.000 0.505 156 K N 0.839 121.218 120.400 -0.035 0.000 2.116 156 K HA 0.117 4.437 4.320 0.000 0.000 0.203 156 K C 0.982 177.621 176.600 0.066 0.000 1.052 156 K CA 0.552 56.855 56.287 0.028 0.000 0.952 156 K CB 0.115 32.652 32.500 0.061 0.000 0.729 156 K HN 0.124 nan 8.250 nan 0.000 0.446 157 A N 0.856 123.740 122.820 0.108 0.000 2.445 157 A HA 0.281 4.601 4.320 0.000 0.000 0.242 157 A C 1.399 179.013 177.584 0.049 0.000 1.075 157 A CA 0.395 52.497 52.037 0.108 0.000 0.777 157 A CB 0.144 19.250 19.000 0.176 0.000 1.013 157 A HN 0.352 nan 8.150 nan 0.000 0.493 158 G N 1.118 109.940 108.800 0.037 0.000 2.719 158 G HA2 -0.128 3.832 3.960 0.000 0.000 0.219 158 G HA3 -0.128 3.832 3.960 0.000 0.000 0.219 158 G C 0.923 175.831 174.900 0.014 0.000 1.234 158 G CA 1.788 46.902 45.100 0.022 0.000 0.788 158 G HN 1.578 nan 8.290 nan 0.000 0.619 159 T N -2.857 111.703 114.554 0.010 0.000 2.918 159 T HA 0.620 4.970 4.350 0.000 0.000 0.286 159 T C -0.934 173.743 174.700 -0.037 0.000 1.026 159 T CA -0.894 61.202 62.100 -0.007 0.000 1.031 159 T CB 2.479 71.347 68.868 0.001 0.000 1.046 159 T HN 0.293 nan 8.240 nan 0.000 0.479 160 V N 3.239 123.100 119.914 -0.088 0.000 2.407 160 V HA 0.466 4.586 4.120 0.000 0.000 0.291 160 V C -0.813 175.103 176.094 -0.296 0.000 1.018 160 V CA -0.826 61.343 62.300 -0.218 0.000 0.842 160 V CB 0.960 32.620 31.823 -0.272 0.000 0.996 160 V HN 0.768 nan 8.190 nan 0.000 0.426 161 L N 5.382 126.413 121.223 -0.321 0.000 2.295 161 L HA 0.594 4.934 4.340 0.000 0.000 0.285 161 L C -0.613 175.971 176.870 -0.477 0.000 1.035 161 L CA 0.093 54.758 54.840 -0.292 0.000 0.806 161 L CB 1.123 43.106 42.059 -0.127 0.000 1.214 161 L HN 0.458 nan 8.230 nan 0.000 0.426 162 F N 4.081 123.896 119.950 -0.226 0.000 2.445 162 F HA 0.445 4.972 4.527 0.000 0.000 0.348 162 F C -0.107 175.497 175.800 -0.327 0.000 1.125 162 F CA -0.827 57.021 58.000 -0.253 0.000 0.983 162 F CB 1.428 40.306 39.000 -0.203 0.000 1.198 162 F HN 0.203 nan 8.300 nan 0.000 0.436 163 I N 4.540 125.024 120.570 -0.143 0.000 2.371 163 I HA 0.314 4.484 4.170 0.000 0.000 0.290 163 I C -0.345 175.720 176.117 -0.088 0.000 1.028 163 I CA -0.099 61.109 61.300 -0.153 0.000 1.345 163 I CB 1.029 38.918 38.000 -0.185 0.000 1.407 163 I HN 0.457 nan 8.210 nan 0.000 0.501 164 K N 5.184 125.540 120.400 -0.074 0.000 2.584 164 K HA 0.299 4.619 4.320 0.000 0.000 0.260 164 K C 0.399 177.049 176.600 0.084 0.000 0.949 164 K CA -0.649 55.620 56.287 -0.029 0.000 0.888 164 K CB 1.115 33.547 32.500 -0.114 0.000 1.330 164 K HN 0.446 nan 8.250 nan 0.000 0.432 165 R N 0.427 120.958 120.500 0.052 0.000 2.117 165 R HA -0.112 4.228 4.340 0.000 0.000 0.243 165 R C 0.762 177.097 176.300 0.059 0.000 1.143 165 R CA 2.060 58.193 56.100 0.055 0.000 0.968 165 R CB -0.089 30.214 30.300 0.006 0.000 0.863 165 R HN 0.732 nan 8.270 nan 0.000 0.444 166 S N -2.644 113.080 115.700 0.040 0.000 2.800 166 S HA 0.222 4.692 4.470 0.000 0.000 0.293 166 S C 0.232 174.782 174.600 -0.083 0.000 1.209 166 S CA -0.943 57.169 58.200 -0.148 0.000 0.884 166 S CB 0.699 63.801 63.200 -0.164 0.000 1.244 166 S HN -0.168 nan 8.310 nan 0.000 0.540 167 M N 1.300 120.793 119.600 -0.178 0.000 2.618 167 M HA 0.347 4.827 4.480 0.000 0.000 0.240 167 M C 1.090 177.387 176.300 -0.006 0.000 1.123 167 M CA 0.263 55.506 55.300 -0.096 0.000 1.060 167 M CB -1.574 30.980 32.600 -0.076 0.000 1.535 167 M HN 0.831 nan 8.290 nan 0.000 0.507 168 A N 1.469 124.282 122.820 -0.012 0.000 2.547 168 A HA 0.221 4.541 4.320 0.000 0.000 0.233 168 A C 0.944 178.571 177.584 0.072 0.000 1.067 168 A CA 0.150 52.202 52.037 0.026 0.000 0.763 168 A CB 0.042 19.049 19.000 0.012 0.000 1.007 168 A HN 0.546 nan 8.150 nan 0.000 0.506 169 S N 1.039 116.782 115.700 0.072 0.000 2.634 169 S HA 0.613 5.083 4.470 0.000 0.000 0.261 169 S C 0.733 175.380 174.600 0.078 0.000 1.271 169 S CA -0.260 57.989 58.200 0.082 0.000 0.985 169 S CB 0.876 64.107 63.200 0.051 0.000 0.968 169 S HN 1.406 nan 8.310 nan 0.000 0.568 170 G N -0.762 108.087 108.800 0.082 0.000 2.574 170 G HA2 0.310 4.270 3.960 0.000 0.000 0.248 170 G HA3 0.310 4.270 3.960 0.000 0.000 0.248 170 G C 0.259 175.228 174.900 0.116 0.000 1.422 170 G CA -0.496 44.672 45.100 0.114 0.000 1.051 170 G HN 0.837 nan 8.290 nan 0.000 0.560 171 Y N 0.651 120.968 120.300 0.029 0.000 2.207 171 Y HA -0.118 4.432 4.550 0.000 0.000 0.287 171 Y C 2.876 178.777 175.900 0.001 0.000 1.156 171 Y CA 2.309 60.410 58.100 0.003 0.000 1.182 171 Y CB -0.173 38.268 38.460 -0.031 0.000 0.979 171 Y HN 0.329 nan 8.280 nan 0.000 0.521 172 A N -0.325 122.590 122.820 0.158 0.000 1.933 172 A HA 0.049 4.369 4.320 0.000 0.000 0.218 172 A C 2.159 179.738 177.584 -0.009 0.000 1.175 172 A CA 1.765 53.854 52.037 0.088 0.000 0.628 172 A CB -1.431 17.619 19.000 0.083 0.000 0.814 172 A HN 1.044 nan 8.150 nan 0.000 0.444 173 G N -2.128 106.663 108.800 -0.016 0.000 2.175 173 G HA2 -0.124 3.836 3.960 0.000 0.000 0.244 173 G HA3 -0.124 3.836 3.960 0.000 0.000 0.244 173 G C 0.458 175.357 174.900 -0.001 0.000 0.982 173 G CA 0.783 45.868 45.100 -0.025 0.000 0.641 173 G HN 1.783 nan 8.290 nan 0.000 0.527 174 V N -2.403 117.516 119.914 0.008 0.000 3.211 174 V HA 0.897 5.017 4.120 0.000 0.000 0.319 174 V C 0.265 176.365 176.094 0.010 0.000 1.096 174 V CA -0.644 61.661 62.300 0.009 0.000 1.029 174 V CB 1.959 33.784 31.823 0.004 0.000 1.137 174 V HN 0.395 nan 8.190 nan 0.000 0.453 175 E N 1.340 121.547 120.200 0.013 0.000 2.222 175 E HA 0.340 4.690 4.350 0.000 0.000 0.272 175 E C -0.996 175.543 176.600 -0.101 0.000 0.982 175 E CA -0.871 55.541 56.400 0.021 0.000 0.842 175 E CB 1.372 31.144 29.700 0.119 0.000 1.144 175 E HN 0.829 nan 8.360 nan 0.000 0.397 176 N N 2.490 120.979 118.700 -0.353 0.000 2.424 176 N HA 0.038 4.778 4.740 0.000 0.000 0.271 176 N C 0.133 175.342 175.510 -0.502 0.000 0.985 176 N CA -0.157 52.505 53.050 -0.647 0.000 0.921 176 N CB 1.383 39.069 38.487 -1.335 0.000 1.149 176 N HN 0.494 nan 8.380 nan 0.000 0.492 177 E N 3.250 123.348 120.200 -0.170 0.000 2.153 177 E HA -0.090 4.260 4.350 0.000 0.000 0.194 177 E C 1.593 178.231 176.600 0.064 0.000 0.988 177 E CA 0.642 57.077 56.400 0.058 0.000 0.811 177 E CB 0.100 29.829 29.700 0.048 0.000 0.746 177 E HN 0.658 nan 8.360 nan 0.000 0.466 178 L N 0.069 121.253 121.223 -0.065 0.000 2.127 178 L HA -0.193 4.147 4.340 0.000 0.000 0.211 178 L C 2.298 179.305 176.870 0.228 0.000 1.089 178 L CA 0.827 55.730 54.840 0.106 0.000 0.757 178 L CB -0.592 41.611 42.059 0.240 0.000 0.899 178 L HN 0.053 nan 8.230 nan 0.000 0.434 179 F N -0.044 119.868 119.950 -0.063 0.000 2.154 179 F HA -0.191 4.336 4.527 0.000 0.000 0.301 179 F C 1.517 177.090 175.800 -0.378 0.000 1.087 179 F CA 0.664 58.465 58.000 -0.331 0.000 1.274 179 F CB -1.177 37.375 39.000 -0.746 0.000 1.009 179 F HN -0.021 nan 8.300 nan 0.000 0.485 180 F N 0.617 120.712 119.950 0.242 0.000 2.987 180 F HA 0.348 4.875 4.527 0.000 0.000 0.302 180 F C 0.614 176.479 175.800 0.108 0.000 1.221 180 F CA -0.415 57.676 58.000 0.152 0.000 1.307 180 F CB -0.345 38.723 39.000 0.114 0.000 1.108 180 F HN -0.340 nan 8.300 nan 0.000 0.521 181 R N -0.011 120.616 120.500 0.212 0.000 2.803 181 R HA 0.332 4.672 4.340 0.000 0.000 0.276 181 R C 0.579 176.942 176.300 0.105 0.000 0.978 181 R CA -0.857 55.332 56.100 0.147 0.000 0.939 181 R CB 1.347 31.719 30.300 0.121 0.000 1.179 181 R HN 0.067 nan 8.270 nan 0.000 0.472 182 N N 1.064 119.813 118.700 0.081 0.000 2.205 182 N HA -0.131 4.609 4.740 0.000 0.000 0.186 182 N C 0.279 175.817 175.510 0.045 0.000 1.015 182 N CA 1.195 54.282 53.050 0.060 0.000 0.862 182 N CB 0.031 38.547 38.487 0.049 0.000 0.986 182 N HN 0.436 nan 8.380 nan 0.000 0.429 183 N N 0.288 119.012 118.700 0.040 0.000 2.295 183 N HA 0.069 4.809 4.740 0.000 0.000 0.221 183 N C -0.507 175.008 175.510 0.009 0.000 1.129 183 N CA 0.217 53.280 53.050 0.022 0.000 0.836 183 N CB 0.695 39.192 38.487 0.017 0.000 1.040 183 N HN 0.055 nan 8.380 nan 0.000 0.494 184 T N 0.952 115.524 114.554 0.029 0.000 2.861 184 T HA 0.504 4.854 4.350 0.000 0.000 0.287 184 T C -0.350 174.360 174.700 0.017 0.000 1.003 184 T CA -0.540 61.576 62.100 0.026 0.000 0.977 184 T CB 2.356 71.294 68.868 0.118 0.000 0.996 184 T HN 0.018 nan 8.240 nan 0.000 0.448 185 M N 4.061 123.646 119.600 -0.025 0.000 2.326 185 M HA 0.545 5.025 4.480 0.000 0.000 0.292 185 M C -1.487 174.727 176.300 -0.143 0.000 1.081 185 M CA -0.895 54.366 55.300 -0.065 0.000 0.919 185 M CB 1.464 34.032 32.600 -0.052 0.000 1.634 185 M HN 0.380 nan 8.290 nan 0.000 0.451 186 M N 5.348 124.771 119.600 -0.296 0.000 2.180 186 M HA 0.341 4.821 4.480 0.000 0.000 0.358 186 M C -0.948 174.961 176.300 -0.651 0.000 1.233 186 M CA -0.379 54.530 55.300 -0.651 0.000 1.114 186 M CB 0.655 32.452 32.600 -1.337 0.000 1.594 186 M HN 0.558 nan 8.290 nan 0.000 0.467 187 L N 5.224 126.133 121.223 -0.523 0.000 2.504 187 L HA 0.405 4.745 4.340 0.000 0.000 0.249 187 L C -0.642 176.076 176.870 -0.254 0.000 1.120 187 L CA -0.161 54.496 54.840 -0.305 0.000 0.997 187 L CB -1.009 40.955 42.059 -0.158 0.000 1.349 187 L HN 0.553 nan 8.230 nan 0.000 0.439 188 F N 1.628 121.538 119.950 -0.068 0.000 2.541 188 F HA 0.469 4.996 4.527 0.000 0.000 0.378 188 F C 1.330 177.097 175.800 -0.054 0.000 1.068 188 F CA 0.425 58.378 58.000 -0.078 0.000 1.199 188 F CB 0.949 39.901 39.000 -0.081 0.000 1.091 188 F HN 0.548 nan 8.300 nan 0.000 0.555 189 G N 2.873 111.755 108.800 0.137 0.000 2.343 189 G HA2 0.086 4.046 3.960 0.000 0.000 0.289 189 G HA3 0.086 4.046 3.960 0.000 0.000 0.289 189 G C -2.143 172.775 174.900 0.031 0.000 1.295 189 G CA -1.234 43.905 45.100 0.065 0.000 0.869 189 G HN 0.507 nan 8.290 nan 0.000 0.522 190 D N 0.074 120.485 120.400 0.018 0.000 2.390 190 D HA 0.542 5.182 4.640 0.000 0.000 0.249 190 D C 1.492 177.795 176.300 0.005 0.000 1.144 190 D CA 0.830 54.833 54.000 0.005 0.000 0.880 190 D CB 1.434 42.236 40.800 0.004 0.000 1.182 190 D HN 0.774 nan 8.370 nan 0.000 0.451 191 A N 4.543 127.360 122.820 -0.006 0.000 1.978 191 A HA -0.197 4.123 4.320 0.000 0.000 0.220 191 A C 1.975 179.574 177.584 0.026 0.000 1.170 191 A CA 1.359 53.396 52.037 0.001 0.000 0.636 191 A CB -0.408 18.580 19.000 -0.019 0.000 0.810 191 A HN 0.685 nan 8.150 nan 0.000 0.448 192 K N -0.186 120.224 120.400 0.017 0.000 1.967 192 K HA -0.161 4.159 4.320 0.000 0.000 0.212 192 K C 2.244 178.864 176.600 0.033 0.000 1.044 192 K CA 1.658 57.963 56.287 0.029 0.000 0.942 192 K CB -0.281 32.232 32.500 0.022 0.000 0.726 192 K HN 0.387 nan 8.250 nan 0.000 0.440 193 K N 0.415 120.829 120.400 0.023 0.000 2.044 193 K HA -0.240 4.080 4.320 0.000 0.000 0.210 193 K C 2.226 178.841 176.600 0.024 0.000 1.049 193 K CA 2.046 58.345 56.287 0.021 0.000 0.927 193 K CB -0.225 32.284 32.500 0.015 0.000 0.713 193 K HN 0.095 nan 8.250 nan 0.000 0.443 194 M N 0.980 120.597 119.600 0.028 0.000 2.144 194 M HA -0.150 4.330 4.480 0.000 0.000 0.260 194 M C 1.689 178.025 176.300 0.059 0.000 1.067 194 M CA 2.035 57.356 55.300 0.035 0.000 1.095 194 M CB -0.522 32.095 32.600 0.029 0.000 1.365 194 M HN 0.188 nan 8.290 nan 0.000 0.406 195 T N 0.090 114.692 114.554 0.080 0.000 2.942 195 T HA -0.059 4.291 4.350 0.000 0.000 0.265 195 T C 1.599 176.326 174.700 0.044 0.000 1.062 195 T CA 1.518 63.679 62.100 0.103 0.000 1.139 195 T CB -0.213 68.736 68.868 0.135 0.000 0.883 195 T HN 0.535 nan 8.240 nan 0.000 0.468 196 E N 1.387 121.607 120.200 0.033 0.000 2.047 196 E HA -0.135 4.215 4.350 0.000 0.000 0.191 196 E C 2.472 179.072 176.600 0.001 0.000 0.987 196 E CA 0.869 57.279 56.400 0.016 0.000 0.799 196 E CB -0.154 29.556 29.700 0.017 0.000 0.752 196 E HN 0.541 nan 8.360 nan 0.000 0.449 197 Q N 0.497 120.298 119.800 0.002 0.000 2.112 197 Q HA -0.194 4.147 4.340 0.000 0.000 0.206 197 Q C 2.274 178.255 176.000 -0.031 0.000 0.987 197 Q CA 1.238 57.033 55.803 -0.013 0.000 0.858 197 Q CB -0.180 28.553 28.738 -0.009 0.000 0.905 197 Q HN 0.348 nan 8.270 nan 0.000 0.420 198 I N -0.271 120.286 120.570 -0.021 0.000 2.142 198 I HA -0.270 3.900 4.170 0.000 0.000 0.240 198 I C 2.221 178.300 176.117 -0.063 0.000 1.078 198 I CA 0.855 62.128 61.300 -0.045 0.000 1.343 198 I CB -0.282 37.711 38.000 -0.011 0.000 1.046 198 I HN 0.040 nan 8.210 nan 0.000 0.405 199 V N 0.386 120.271 119.914 -0.048 0.000 2.324 199 V HA -0.349 3.771 4.120 0.000 0.000 0.250 199 V C 2.340 178.408 176.094 -0.044 0.000 1.060 199 V CA 1.979 64.250 62.300 -0.049 0.000 1.042 199 V CB -0.740 31.065 31.823 -0.030 0.000 0.650 199 V HN 0.499 nan 8.190 nan 0.000 0.450 200 Q N -0.755 119.022 119.800 -0.038 0.000 2.297 200 Q HA 0.003 4.343 4.340 0.000 0.000 0.204 200 Q C 2.203 178.174 176.000 -0.049 0.000 0.962 200 Q CA 1.256 57.038 55.803 -0.035 0.000 0.879 200 Q CB -0.235 28.488 28.738 -0.026 0.000 0.947 200 Q HN 0.692 nan 8.270 nan 0.000 0.462 201 A N -0.062 122.714 122.820 -0.073 0.000 2.123 201 A HA 0.028 4.348 4.320 0.000 0.000 0.214 201 A C 1.754 179.271 177.584 -0.112 0.000 1.152 201 A CA 0.453 52.423 52.037 -0.111 0.000 0.728 201 A CB -0.055 18.845 19.000 -0.167 0.000 0.814 201 A HN 0.254 nan 8.150 nan 0.000 0.464 202 M N 0.663 120.212 119.600 -0.085 0.000 2.556 202 M HA 0.011 4.491 4.480 0.000 0.000 0.245 202 M C 0.544 176.820 176.300 -0.041 0.000 1.128 202 M CA -0.163 55.097 55.300 -0.067 0.000 1.069 202 M CB -0.388 32.169 32.600 -0.071 0.000 1.469 202 M HN 0.622 nan 8.290 nan 0.000 0.494 203 N N 0.000 118.678 118.700 -0.036 0.000 1.763 203 N HA 0.000 4.740 4.740 0.000 0.000 0.220 203 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 203 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 203 N HN 0.000 nan 8.380 nan 0.000 0.667